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 1jc4_1_C DATA FIRST_RESID 3 DATA SEQUENCE NEDLFICIDH VAYACPDADE ASKYYQETFG WHELHREENP EQGVVEIXXA DATA SEQUENCE PAAKLTEHXT QVQVXAPLND ESTVAKWLAK HNGRAGLHHX AWRVDDIDAV DATA SEQUENCE SATLRERGVQ LLYDEPKLGT GGNRINFXHP KSGKGVLIEL TQYPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.507 175.510 -0.004 0.000 1.280 3 N CA 0.000 53.051 53.050 0.001 0.000 0.885 3 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 4 E N 0.425 120.619 120.200 -0.010 0.000 2.393 4 E HA 0.308 4.802 4.350 0.241 0.000 0.265 4 E C -1.405 175.182 176.600 -0.022 0.000 0.941 4 E CA -0.404 55.985 56.400 -0.018 0.000 0.801 4 E CB 0.619 30.303 29.700 -0.026 0.000 1.313 4 E HN -0.085 nan 8.360 nan 0.000 0.435 5 D N 0.952 121.337 120.400 -0.026 0.000 2.382 5 D HA 0.142 4.926 4.640 0.241 0.000 0.259 5 D C 0.681 176.935 176.300 -0.077 0.000 1.224 5 D CA 0.114 54.098 54.000 -0.026 0.000 0.894 5 D CB 0.617 41.404 40.800 -0.020 0.000 1.127 5 D HN 0.336 nan 8.370 nan 0.000 0.487 6 L N 1.755 122.907 121.223 -0.118 0.000 2.416 6 L HA 0.157 4.641 4.340 0.241 0.000 0.216 6 L C 0.144 176.601 176.870 -0.688 0.000 1.098 6 L CA 0.484 55.078 54.840 -0.410 0.000 0.840 6 L CB 0.104 41.835 42.059 -0.547 0.000 0.981 6 L HN 0.244 nan 8.230 nan 0.000 0.462 7 F N -1.381 118.560 119.950 -0.016 0.000 2.532 7 F HA 0.342 5.013 4.527 0.239 0.000 0.321 7 F C 0.942 176.712 175.800 -0.050 0.000 1.089 7 F CA -0.702 57.284 58.000 -0.024 0.000 0.926 7 F CB 1.436 40.402 39.000 -0.057 0.000 1.168 7 F HN -0.246 nan 8.300 nan 0.000 0.459 8 I N 1.044 121.698 120.570 0.140 0.000 2.277 8 I HA -0.068 4.246 4.170 0.241 0.000 0.243 8 I C 0.603 176.810 176.117 0.150 0.000 1.094 8 I CA 0.881 62.249 61.300 0.114 0.000 1.393 8 I CB 0.049 38.079 38.000 0.049 0.000 1.078 8 I HN 0.742 nan 8.210 nan 0.000 0.417 9 C N -1.862 117.499 119.300 0.102 0.000 3.165 9 C HA 0.397 5.002 4.460 0.241 0.000 0.345 9 C C -0.659 174.332 174.990 0.002 0.000 1.367 9 C CA -1.705 57.338 59.018 0.042 0.000 1.205 9 C CB 0.176 28.009 27.740 0.155 0.000 1.447 9 C HN 0.108 nan 8.230 nan 0.000 0.451 10 I N 1.943 122.494 120.570 -0.032 0.000 2.452 10 I HA 0.167 4.481 4.170 0.241 0.000 0.287 10 I C 1.140 177.333 176.117 0.127 0.000 1.079 10 I CA 0.623 61.963 61.300 0.067 0.000 1.387 10 I CB 0.714 38.754 38.000 0.067 0.000 1.404 10 I HN 0.880 nan 8.210 nan 0.000 0.522 11 D N 5.274 125.766 120.400 0.154 0.000 2.103 11 D HA -0.082 4.702 4.640 0.241 0.000 0.199 11 D C 0.369 176.841 176.300 0.287 0.000 0.978 11 D CA 1.414 55.532 54.000 0.197 0.000 0.829 11 D CB 0.388 41.331 40.800 0.238 0.000 0.981 11 D HN 0.662 nan 8.370 nan 0.000 0.464 12 H N -3.026 116.131 119.070 0.146 0.000 3.014 12 H HA 0.456 5.104 4.556 0.155 0.000 0.337 12 H C -1.641 173.729 175.328 0.070 0.000 1.320 12 H CA -1.021 55.097 56.048 0.117 0.000 1.128 12 H CB 0.482 30.305 29.762 0.103 0.000 1.862 12 H HN -0.173 nan 8.280 nan 0.000 0.536 13 V N 1.172 121.191 119.914 0.175 0.000 2.409 13 V HA 0.590 4.854 4.120 0.241 0.000 0.291 13 V C 0.539 176.672 176.094 0.066 0.000 1.020 13 V CA -0.473 61.862 62.300 0.058 0.000 0.848 13 V CB 0.867 32.750 31.823 0.099 0.000 0.990 13 V HN 0.987 nan 8.190 nan 0.000 0.430 14 A N 4.535 127.298 122.820 -0.096 0.000 2.331 14 A HA 0.713 5.177 4.320 0.241 0.000 0.283 14 A C -1.097 176.500 177.584 0.020 0.000 1.142 14 A CA -0.293 51.699 52.037 -0.075 0.000 0.812 14 A CB 0.438 19.255 19.000 -0.305 0.000 1.074 14 A HN 0.975 nan 8.150 nan 0.000 0.497 15 Y N 2.239 122.466 120.300 -0.121 0.000 2.332 15 Y HA 0.573 5.256 4.550 0.222 0.000 0.326 15 Y C -0.080 175.711 175.900 -0.182 0.000 0.978 15 Y CA -1.014 57.014 58.100 -0.119 0.000 1.205 15 Y CB 0.943 39.359 38.460 -0.073 0.000 1.131 15 Y HN 0.872 nan 8.280 nan 0.000 0.462 16 A N 5.278 127.705 122.820 -0.655 0.000 2.309 16 A HA 0.765 5.229 4.320 0.241 0.000 0.298 16 A C -0.401 176.736 177.584 -0.746 0.000 1.165 16 A CA 0.226 51.845 52.037 -0.696 0.000 0.821 16 A CB -0.388 18.090 19.000 -0.870 0.000 1.102 16 A HN 1.260 nan 8.150 nan 0.000 0.500 17 C N 0.226 119.205 119.300 -0.535 0.000 3.318 17 C HA 0.766 5.371 4.460 0.241 0.000 0.322 17 C C -2.413 172.488 174.990 -0.148 0.000 1.398 17 C CA -1.146 57.651 59.018 -0.369 0.000 1.339 17 C CB 0.806 28.252 27.740 -0.490 0.000 1.668 17 C HN 0.517 nan 8.230 nan 0.000 0.462 18 P HA 0.088 nan 4.420 nan 0.000 0.220 18 P C -0.271 177.013 177.300 -0.028 0.000 1.152 18 P CA 1.638 64.724 63.100 -0.024 0.000 0.812 18 P CB 0.143 31.843 31.700 -0.001 0.000 0.792 19 D N -1.627 118.756 120.400 -0.029 0.000 2.476 19 D HA 0.340 5.124 4.640 0.241 0.000 0.251 19 D C 0.637 176.931 176.300 -0.010 0.000 1.291 19 D CA -0.543 53.448 54.000 -0.016 0.000 0.939 19 D CB 1.462 42.260 40.800 -0.003 0.000 1.221 19 D HN -0.162 nan 8.370 nan 0.000 0.567 20 A N 3.445 126.252 122.820 -0.022 0.000 1.902 20 A HA -0.172 4.293 4.320 0.241 0.000 0.217 20 A C 1.730 179.319 177.584 0.008 0.000 1.181 20 A CA 1.761 53.788 52.037 -0.015 0.000 0.623 20 A CB -0.244 18.737 19.000 -0.030 0.000 0.818 20 A HN 0.597 nan 8.150 nan 0.000 0.443 21 D N -0.687 119.719 120.400 0.010 0.000 2.117 21 D HA -0.195 4.589 4.640 0.241 0.000 0.197 21 D C 1.953 178.276 176.300 0.037 0.000 0.987 21 D CA 1.555 55.567 54.000 0.020 0.000 0.829 21 D CB -0.135 40.674 40.800 0.015 0.000 0.961 21 D HN 0.631 nan 8.370 nan 0.000 0.460 22 E N -0.450 119.771 120.200 0.036 0.000 2.051 22 E HA -0.217 4.277 4.350 0.241 0.000 0.192 22 E C 2.000 178.656 176.600 0.093 0.000 0.991 22 E CA 1.069 57.498 56.400 0.049 0.000 0.799 22 E CB -0.187 29.527 29.700 0.025 0.000 0.748 22 E HN 0.313 nan 8.360 nan 0.000 0.449 23 A N 0.600 123.480 122.820 0.099 0.000 1.877 23 A HA -0.206 4.259 4.320 0.241 0.000 0.216 23 A C 2.359 180.037 177.584 0.157 0.000 1.186 23 A CA 2.015 54.154 52.037 0.170 0.000 0.620 23 A CB -0.956 18.157 19.000 0.188 0.000 0.822 23 A HN 0.364 nan 8.150 nan 0.000 0.443 24 S N -0.545 115.194 115.700 0.065 0.000 2.356 24 S HA -0.226 4.389 4.470 0.241 0.000 0.223 24 S C 2.130 176.803 174.600 0.120 0.000 1.032 24 S CA 1.997 60.233 58.200 0.059 0.000 1.005 24 S CB -0.343 62.879 63.200 0.036 0.000 0.867 24 S HN 0.597 nan 8.310 nan 0.000 0.449 25 K N -0.900 119.561 120.400 0.101 0.000 2.063 25 K HA -0.186 4.278 4.320 0.241 0.000 0.208 25 K C 2.075 178.726 176.600 0.085 0.000 1.048 25 K CA 1.754 58.090 56.287 0.081 0.000 0.928 25 K CB -0.454 32.086 32.500 0.068 0.000 0.713 25 K HN 0.552 nan 8.250 nan 0.000 0.442 26 Y N 0.048 120.338 120.300 -0.017 0.000 2.200 26 Y HA -0.244 4.447 4.550 0.235 0.000 0.290 26 Y C 1.786 177.549 175.900 -0.229 0.000 1.137 26 Y CA 1.579 59.602 58.100 -0.129 0.000 1.163 26 Y CB -0.379 38.013 38.460 -0.114 0.000 0.988 26 Y HN 0.100 nan 8.280 nan 0.000 0.518 27 Y N 0.860 121.025 120.300 -0.225 0.000 2.224 27 Y HA -0.277 4.422 4.550 0.247 0.000 0.289 27 Y C 2.502 178.343 175.900 -0.097 0.000 1.146 27 Y CA 2.055 60.034 58.100 -0.202 0.000 1.182 27 Y CB -0.495 37.965 38.460 -0.001 0.000 0.983 27 Y HN 0.301 nan 8.280 nan 0.000 0.524 28 Q N -0.606 119.244 119.800 0.083 0.000 2.008 28 Q HA -0.184 4.301 4.340 0.241 0.000 0.196 28 Q C 2.223 178.180 176.000 -0.072 0.000 0.973 28 Q CA 1.433 57.251 55.803 0.025 0.000 0.826 28 Q CB -0.310 28.445 28.738 0.028 0.000 0.894 28 Q HN 0.491 nan 8.270 nan 0.000 0.439 29 E N -0.014 120.119 120.200 -0.112 0.000 2.077 29 E HA -0.164 4.331 4.350 0.241 0.000 0.193 29 E C 1.434 177.901 176.600 -0.222 0.000 0.989 29 E CA 1.603 57.923 56.400 -0.134 0.000 0.800 29 E CB 0.242 29.882 29.700 -0.100 0.000 0.746 29 E HN 0.272 nan 8.360 nan 0.000 0.452 30 T N -0.391 113.887 114.554 -0.460 0.000 2.953 30 T HA 0.023 4.517 4.350 0.241 0.000 0.247 30 T C 1.095 175.587 174.700 -0.346 0.000 1.029 30 T CA 0.477 62.223 62.100 -0.589 0.000 1.144 30 T CB -0.117 67.984 68.868 -1.278 0.000 0.870 30 T HN 0.111 nan 8.240 nan 0.000 0.446 31 F N 1.067 120.815 119.950 -0.337 0.000 2.754 31 F HA 0.421 5.088 4.527 0.233 0.000 0.297 31 F C 1.998 177.826 175.800 0.047 0.000 1.122 31 F CA -0.598 57.287 58.000 -0.191 0.000 1.400 31 F CB -0.901 37.842 39.000 -0.429 0.000 1.117 31 F HN 0.321 nan 8.300 nan 0.000 0.587 32 G N -0.640 108.249 108.800 0.147 0.000 2.160 32 G HA2 -0.308 3.796 3.960 0.241 0.000 0.251 32 G HA3 -0.308 3.796 3.960 0.241 0.000 0.251 32 G C 0.008 174.937 174.900 0.047 0.000 1.008 32 G CA -0.216 44.919 45.100 0.058 0.000 0.724 32 G HN 0.207 nan 8.290 nan 0.000 0.514 33 W N 0.247 121.494 121.300 -0.087 0.000 2.213 33 W HA 0.692 5.443 4.660 0.150 0.000 0.356 33 W C 1.020 177.413 176.519 -0.209 0.000 1.273 33 W CA -0.275 57.061 57.345 -0.014 0.000 1.391 33 W CB 0.534 30.151 29.460 0.262 0.000 1.187 33 W HN 0.183 nan 8.180 nan 0.000 0.649 34 H N 0.919 120.170 119.070 0.301 0.000 2.524 34 H HA 0.175 4.869 4.556 0.231 0.000 0.353 34 H C -0.957 174.486 175.328 0.192 0.000 1.136 34 H CA -0.835 55.319 56.048 0.178 0.000 1.193 34 H CB 1.923 31.728 29.762 0.071 0.000 1.558 34 H HN 0.365 nan 8.280 nan 0.000 0.515 35 E N 3.640 123.977 120.200 0.229 0.000 2.130 35 E HA 0.130 4.624 4.350 0.241 0.000 0.284 35 E C 0.173 176.837 176.600 0.106 0.000 1.018 35 E CA -0.293 56.201 56.400 0.156 0.000 0.817 35 E CB 0.612 30.370 29.700 0.097 0.000 1.078 35 E HN 0.578 nan 8.360 nan 0.000 0.396 36 L N 3.458 124.750 121.223 0.115 0.000 2.298 36 L HA 0.190 4.675 4.340 0.241 0.000 0.209 36 L C 0.225 177.003 176.870 -0.153 0.000 1.084 36 L CA 0.350 55.221 54.840 0.052 0.000 0.816 36 L CB 0.035 42.211 42.059 0.196 0.000 0.967 36 L HN 0.583 nan 8.230 nan 0.000 0.460 37 H N -0.771 118.312 119.070 0.022 0.000 3.046 37 H HA 0.540 5.236 4.556 0.233 0.000 0.361 37 H C -0.999 174.328 175.328 -0.001 0.000 1.235 37 H CA -0.934 55.115 56.048 0.001 0.000 1.146 37 H CB 1.595 31.345 29.762 -0.019 0.000 1.859 37 H HN -0.080 nan 8.280 nan 0.000 0.548 38 R N 1.248 121.810 120.500 0.103 0.000 2.566 38 R HA 0.555 5.040 4.340 0.241 0.000 0.271 38 R C -1.755 174.572 176.300 0.044 0.000 1.071 38 R CA -0.918 55.214 56.100 0.053 0.000 0.915 38 R CB 2.238 32.554 30.300 0.026 0.000 1.228 38 R HN 0.694 nan 8.270 nan 0.000 0.449 39 E N 1.648 121.864 120.200 0.026 0.000 2.335 39 E HA 0.303 4.798 4.350 0.241 0.000 0.280 39 E C -1.606 174.997 176.600 0.005 0.000 0.918 39 E CA -0.902 55.509 56.400 0.018 0.000 0.765 39 E CB 2.001 31.713 29.700 0.020 0.000 1.218 39 E HN 0.590 nan 8.360 nan 0.000 0.425 40 E N 2.070 122.272 120.200 0.003 0.000 2.133 40 E HA 0.305 4.799 4.350 0.241 0.000 0.274 40 E C -0.852 175.748 176.600 -0.001 0.000 0.930 40 E CA -1.004 55.395 56.400 -0.001 0.000 0.770 40 E CB 1.212 30.911 29.700 -0.001 0.000 1.104 40 E HN 0.390 nan 8.360 nan 0.000 0.403 41 N N 4.871 123.570 118.700 -0.003 0.000 2.609 41 N HA 0.136 5.021 4.740 0.241 0.000 0.234 41 N C -1.836 173.673 175.510 -0.002 0.000 1.001 41 N CA -2.264 50.785 53.050 -0.001 0.000 0.926 41 N CB 1.081 39.568 38.487 -0.000 0.000 1.130 41 N HN 0.257 nan 8.380 nan 0.000 0.510 42 P HA -0.104 nan 4.420 nan 0.000 0.220 42 P C 0.617 177.916 177.300 -0.001 0.000 1.148 42 P CA 1.052 64.152 63.100 -0.001 0.000 0.803 42 P CB 0.740 32.440 31.700 -0.001 0.000 0.782 43 E N 0.462 120.662 120.200 -0.000 0.000 2.072 43 E HA -0.116 4.379 4.350 0.241 0.000 0.190 43 E C 2.192 178.792 176.600 0.001 0.000 0.982 43 E CA 1.048 57.448 56.400 0.000 0.000 0.803 43 E CB -0.486 29.213 29.700 -0.000 0.000 0.755 43 E HN 0.482 nan 8.360 nan 0.000 0.453 44 Q N -0.478 119.323 119.800 0.001 0.000 2.432 44 Q HA 0.096 4.581 4.340 0.241 0.000 0.205 44 Q C 0.528 176.528 176.000 -0.001 0.000 0.945 44 Q CA 0.504 56.308 55.803 0.001 0.000 0.924 44 Q CB 0.436 29.176 28.738 0.002 0.000 1.016 44 Q HN 0.341 nan 8.270 nan 0.000 0.503 45 G N 1.456 110.255 108.800 -0.002 0.000 2.298 45 G HA2 -0.218 3.886 3.960 0.241 0.000 0.287 45 G HA3 -0.218 3.886 3.960 0.241 0.000 0.287 45 G C -0.091 174.803 174.900 -0.009 0.000 1.075 45 G CA 0.398 45.496 45.100 -0.003 0.000 0.960 45 G HN 0.377 nan 8.290 nan 0.000 0.502 46 V N -3.834 116.072 119.914 -0.013 0.000 3.087 46 V HA 0.888 5.152 4.120 0.241 0.000 0.306 46 V C -0.154 175.925 176.094 -0.024 0.000 1.187 46 V CA -1.273 61.012 62.300 -0.025 0.000 0.999 46 V CB 2.404 34.205 31.823 -0.036 0.000 1.049 46 V HN 0.723 nan 8.190 nan 0.000 0.431 47 V N 2.359 122.253 119.914 -0.033 0.000 2.448 47 V HA 0.619 4.883 4.120 0.241 0.000 0.295 47 V C -0.278 175.793 176.094 -0.039 0.000 1.025 47 V CA -0.257 62.027 62.300 -0.027 0.000 0.859 47 V CB 1.503 33.313 31.823 -0.023 0.000 0.988 47 V HN 1.054 nan 8.190 nan 0.000 0.431 48 E N 4.370 124.553 120.200 -0.028 0.000 2.210 48 E HA 0.718 5.212 4.350 0.241 0.000 0.266 48 E C -1.094 175.496 176.600 -0.017 0.000 0.883 48 E CA -0.454 55.925 56.400 -0.035 0.000 0.761 48 E CB 2.618 32.296 29.700 -0.035 0.000 1.156 48 E HN 0.545 nan 8.360 nan 0.000 0.412 53 P HA 0.219 nan 4.420 nan 0.000 0.237 53 P C 0.471 177.552 177.300 -0.365 0.000 1.178 53 P CA 1.510 63.839 63.100 -1.285 0.000 0.766 53 P CB 0.338 31.325 31.700 -1.188 0.000 0.876 54 A N -0.821 121.890 122.820 -0.181 0.000 2.515 54 A HA 0.671 5.136 4.320 0.241 0.000 0.296 54 A C 1.229 178.520 177.584 -0.488 0.000 1.094 54 A CA -0.043 51.871 52.037 -0.206 0.000 0.718 54 A CB 1.044 19.934 19.000 -0.184 0.000 1.307 54 A HN -0.076 nan 8.150 nan 0.000 0.408 55 A N 0.241 122.516 122.820 -0.909 0.000 1.969 55 A HA 0.146 4.610 4.320 0.241 0.000 0.218 55 A C 0.907 178.322 177.584 -0.281 0.000 1.169 55 A CA 1.177 52.767 52.037 -0.746 0.000 0.635 55 A CB -0.131 18.524 19.000 -0.575 0.000 0.810 55 A HN 0.510 nan 8.150 nan 0.000 0.445 56 K N 0.200 120.474 120.400 -0.210 0.000 2.270 56 K HA 0.550 5.014 4.320 0.241 0.000 0.255 56 K C -1.534 175.019 176.600 -0.078 0.000 0.936 56 K CA -0.656 55.567 56.287 -0.106 0.000 0.809 56 K CB 1.732 34.181 32.500 -0.084 0.000 1.131 56 K HN 0.090 nan 8.250 nan 0.000 0.427 57 L N 1.912 123.114 121.223 -0.035 0.000 2.326 57 L HA 0.256 4.740 4.340 0.241 0.000 0.278 57 L C 1.102 177.966 176.870 -0.010 0.000 1.092 57 L CA -0.201 54.631 54.840 -0.013 0.000 0.810 57 L CB 0.493 42.568 42.059 0.027 0.000 1.153 57 L HN 0.673 nan 8.230 nan 0.000 0.439 58 T N -2.203 112.346 114.554 -0.008 0.000 2.902 58 T HA 0.233 4.728 4.350 0.241 0.000 0.280 58 T C 0.983 175.679 174.700 -0.007 0.000 0.992 58 T CA -0.655 61.444 62.100 -0.002 0.000 1.015 58 T CB 1.059 69.933 68.868 0.010 0.000 1.044 58 T HN 0.724 nan 8.240 nan 0.000 0.520 59 E N 0.611 120.786 120.200 -0.041 0.000 2.113 59 E HA -0.255 4.240 4.350 0.241 0.000 0.210 59 E C 0.096 176.523 176.600 -0.288 0.000 1.040 59 E CA 1.736 58.028 56.400 -0.180 0.000 0.847 59 E CB -0.084 29.444 29.700 -0.288 0.000 0.755 59 E HN 0.779 nan 8.360 nan 0.000 0.459 63 Q N 0.465 120.414 119.800 0.249 0.000 2.333 63 Q HA 0.844 5.328 4.340 0.241 0.000 0.266 63 Q C -0.952 175.259 176.000 0.352 0.000 1.053 63 Q CA -1.150 54.833 55.803 0.301 0.000 0.890 63 Q CB 2.296 31.172 28.738 0.232 0.000 1.337 63 Q HN 0.390 nan 8.270 nan 0.000 0.474 64 V N 1.336 121.480 119.914 0.383 0.000 2.417 64 V HA 0.205 4.469 4.120 0.241 0.000 0.291 64 V C -0.687 175.479 176.094 0.121 0.000 1.024 64 V CA -0.526 61.916 62.300 0.236 0.000 0.861 64 V CB 1.504 33.405 31.823 0.130 0.000 0.985 64 V HN 0.624 nan 8.190 nan 0.000 0.436 65 Q N 4.256 124.112 119.800 0.093 0.000 2.368 65 Q HA 0.528 5.013 4.340 0.241 0.000 0.256 65 Q C -0.821 175.182 176.000 0.004 0.000 0.980 65 Q CA -0.320 55.489 55.803 0.009 0.000 0.887 65 Q CB 1.599 30.310 28.738 -0.046 0.000 1.221 65 Q HN 0.627 nan 8.270 nan 0.000 0.458 69 P HA 0.334 nan 4.420 nan 0.000 0.279 69 P C -0.016 177.277 177.300 -0.011 0.000 1.239 69 P CA -0.100 62.991 63.100 -0.016 0.000 0.789 69 P CB 1.252 32.955 31.700 0.006 0.000 0.933 70 L N 2.472 123.690 121.223 -0.008 0.000 2.357 70 L HA 0.180 4.665 4.340 0.241 0.000 0.211 70 L C 0.736 177.605 176.870 -0.000 0.000 1.075 70 L CA 1.438 56.275 54.840 -0.005 0.000 0.830 70 L CB -0.896 41.159 42.059 -0.006 0.000 0.996 70 L HN 0.585 nan 8.230 nan 0.000 0.467 71 N N -3.912 114.789 118.700 0.002 0.000 2.416 71 N HA 0.166 5.050 4.740 0.241 0.000 0.276 71 N C -0.134 175.382 175.510 0.011 0.000 1.261 71 N CA -0.530 52.523 53.050 0.006 0.000 0.790 71 N CB 0.347 38.837 38.487 0.005 0.000 1.554 71 N HN -0.257 nan 8.380 nan 0.000 0.481 72 D N -0.436 119.971 120.400 0.012 0.000 2.263 72 D HA -0.092 4.692 4.640 0.241 0.000 0.208 72 D C 0.717 177.028 176.300 0.019 0.000 0.971 72 D CA 1.024 55.034 54.000 0.016 0.000 0.867 72 D CB 0.149 40.956 40.800 0.012 0.000 0.929 72 D HN 0.543 nan 8.370 nan 0.000 0.492 73 E N 0.388 120.596 120.200 0.014 0.000 2.371 73 E HA 0.005 4.500 4.350 0.241 0.000 0.194 73 E C 0.756 177.368 176.600 0.019 0.000 1.012 73 E CA 0.092 56.501 56.400 0.015 0.000 0.860 73 E CB -0.193 29.513 29.700 0.009 0.000 0.811 73 E HN 0.318 nan 8.360 nan 0.000 0.502 74 S N 0.611 116.323 115.700 0.019 0.000 2.576 74 S HA -0.001 4.614 4.470 0.241 0.000 0.272 74 S C 1.588 176.211 174.600 0.037 0.000 1.352 74 S CA 0.357 58.569 58.200 0.020 0.000 1.021 74 S CB 1.019 64.225 63.200 0.010 0.000 0.887 74 S HN 0.209 nan 8.310 nan 0.000 0.542 75 T N -0.595 113.980 114.554 0.035 0.000 2.788 75 T HA -0.117 4.378 4.350 0.241 0.000 0.268 75 T C 1.691 176.460 174.700 0.115 0.000 1.044 75 T CA 1.244 63.383 62.100 0.066 0.000 1.139 75 T CB -0.967 67.926 68.868 0.042 0.000 0.867 75 T HN 0.442 nan 8.240 nan 0.000 0.454 76 V N 2.361 122.307 119.914 0.052 0.000 2.343 76 V HA -0.073 4.192 4.120 0.241 0.000 0.247 76 V C 3.289 179.479 176.094 0.160 0.000 1.051 76 V CA 1.599 63.932 62.300 0.055 0.000 1.036 76 V CB -1.518 30.270 31.823 -0.058 0.000 0.654 76 V HN 0.687 nan 8.190 nan 0.000 0.451 77 A N -0.203 122.678 122.820 0.102 0.000 1.933 77 A HA -0.227 4.238 4.320 0.241 0.000 0.218 77 A C 2.300 179.962 177.584 0.130 0.000 1.175 77 A CA 1.889 53.986 52.037 0.102 0.000 0.628 77 A CB -0.417 18.616 19.000 0.055 0.000 0.814 77 A HN 0.552 nan 8.150 nan 0.000 0.444 78 K N -2.055 118.423 120.400 0.130 0.000 2.148 78 K HA -0.171 4.293 4.320 0.241 0.000 0.204 78 K C 1.790 178.487 176.600 0.162 0.000 1.050 78 K CA 1.358 57.710 56.287 0.109 0.000 0.942 78 K CB -0.205 32.344 32.500 0.083 0.000 0.724 78 K HN 0.748 nan 8.250 nan 0.000 0.446 79 W N 1.723 123.068 121.300 0.075 0.000 2.407 79 W HA -0.102 4.717 4.660 0.264 0.000 0.305 79 W C 1.517 178.161 176.519 0.210 0.000 1.196 79 W CA 1.012 58.451 57.345 0.158 0.000 1.311 79 W CB -0.135 29.474 29.460 0.249 0.000 1.135 79 W HN -0.117 nan 8.180 nan 0.000 0.514 80 L N 0.573 122.119 121.223 0.539 0.000 2.046 80 L HA -0.215 4.269 4.340 0.241 0.000 0.208 80 L C 2.734 179.659 176.870 0.091 0.000 1.077 80 L CA 1.463 56.514 54.840 0.351 0.000 0.747 80 L CB -1.420 40.810 42.059 0.285 0.000 0.896 80 L HN 0.112 nan 8.230 nan 0.000 0.432 81 A N 0.071 122.925 122.820 0.058 0.000 1.908 81 A HA -0.268 4.197 4.320 0.241 0.000 0.218 81 A C 2.366 179.890 177.584 -0.100 0.000 1.181 81 A CA 1.968 53.998 52.037 -0.012 0.000 0.627 81 A CB -0.485 18.513 19.000 -0.003 0.000 0.818 81 A HN 0.341 nan 8.150 nan 0.000 0.445 82 K N -1.230 119.058 120.400 -0.186 0.000 2.442 82 K HA -0.140 4.324 4.320 0.241 0.000 0.198 82 K C 0.390 176.645 176.600 -0.575 0.000 1.042 82 K CA 1.232 57.297 56.287 -0.370 0.000 0.958 82 K CB -0.167 32.056 32.500 -0.461 0.000 0.766 82 K HN 0.719 nan 8.250 nan 0.000 0.474 83 H N 0.177 119.030 119.070 -0.363 0.000 2.475 83 H HA 0.244 4.946 4.556 0.244 0.000 0.276 83 H C -0.707 174.509 175.328 -0.187 0.000 1.126 83 H CA -0.353 55.474 56.048 -0.368 0.000 1.023 83 H CB 0.408 29.769 29.762 -0.668 0.000 1.669 83 H HN 0.208 nan 8.280 nan 0.000 0.573 84 N N 0.734 119.399 118.700 -0.059 0.000 2.740 84 N HA -0.175 4.709 4.740 0.241 0.000 0.248 84 N C 1.129 176.645 175.510 0.009 0.000 1.062 84 N CA 1.000 54.035 53.050 -0.025 0.000 0.704 84 N CB -1.479 36.995 38.487 -0.022 0.000 0.968 84 N HN 0.835 nan 8.380 nan 0.000 0.547 85 G N -0.087 108.728 108.800 0.026 0.000 2.187 85 G HA2 -0.398 3.707 3.960 0.241 0.000 0.261 85 G HA3 -0.398 3.707 3.960 0.241 0.000 0.261 85 G C 0.122 175.065 174.900 0.072 0.000 1.000 85 G CA 0.864 45.995 45.100 0.053 0.000 0.718 85 G HN 0.751 nan 8.290 nan 0.000 0.519 86 R N 0.449 120.996 120.500 0.078 0.000 2.202 86 R HA 0.636 5.120 4.340 0.241 0.000 0.334 86 R C 0.866 177.267 176.300 0.169 0.000 1.036 86 R CA 0.061 56.218 56.100 0.094 0.000 0.878 86 R CB 0.333 30.672 30.300 0.066 0.000 1.067 86 R HN 0.506 nan 8.270 nan 0.000 0.457 87 A N 2.998 125.918 122.820 0.167 0.000 2.483 87 A HA 0.534 4.999 4.320 0.241 0.000 0.238 87 A C 0.271 178.028 177.584 0.289 0.000 1.070 87 A CA 0.599 52.738 52.037 0.169 0.000 0.770 87 A CB 0.592 19.637 19.000 0.075 0.000 1.008 87 A HN 0.939 nan 8.150 nan 0.000 0.497 88 G N -0.379 108.604 108.800 0.305 0.000 2.441 88 G HA2 0.483 4.588 3.960 0.241 0.000 0.294 88 G HA3 0.483 4.588 3.960 0.241 0.000 0.294 88 G C -1.482 173.601 174.900 0.305 0.000 1.393 88 G CA -0.994 44.340 45.100 0.389 0.000 0.796 88 G HN 0.610 nan 8.290 nan 0.000 0.494 89 L N 1.728 123.115 121.223 0.273 0.000 2.513 89 L HA 0.253 4.737 4.340 0.241 0.000 0.272 89 L C 1.653 178.604 176.870 0.134 0.000 1.187 89 L CA 0.113 55.063 54.840 0.184 0.000 0.895 89 L CB 0.404 42.551 42.059 0.147 0.000 1.147 89 L HN 0.824 nan 8.230 nan 0.000 0.483 90 H N 4.039 123.044 119.070 -0.109 0.000 2.406 90 H HA 0.128 4.827 4.556 0.239 0.000 0.304 90 H C -0.002 175.399 175.328 0.121 0.000 1.042 90 H CA 1.057 56.995 56.048 -0.183 0.000 1.360 90 H CB 0.755 30.226 29.762 -0.486 0.000 1.448 90 H HN 0.782 nan 8.280 nan 0.000 0.553 94 W N 1.805 123.022 121.300 -0.139 0.000 2.529 94 W HA 0.648 5.437 4.660 0.216 0.000 0.321 94 W C 0.580 177.139 176.519 0.067 0.000 1.047 94 W CA -1.054 56.247 57.345 -0.074 0.000 1.216 94 W CB 1.342 30.635 29.460 -0.279 0.000 1.357 94 W HN 0.844 nan 8.180 nan 0.000 0.489 95 R N 2.396 123.054 120.500 0.264 0.000 2.441 95 R HA 0.504 4.988 4.340 0.241 0.000 0.284 95 R C -0.503 175.885 176.300 0.146 0.000 1.070 95 R CA -0.197 55.964 56.100 0.102 0.000 1.047 95 R CB 0.978 31.221 30.300 -0.096 0.000 1.016 95 R HN 0.401 nan 8.270 nan 0.000 0.477 96 V N 0.478 120.417 119.914 0.042 0.000 2.914 96 V HA 0.287 4.551 4.120 0.241 0.000 0.314 96 V C 0.173 176.225 176.094 -0.070 0.000 1.084 96 V CA -0.758 61.527 62.300 -0.025 0.000 0.963 96 V CB 1.971 33.759 31.823 -0.058 0.000 1.025 96 V HN 0.863 nan 8.190 nan 0.000 0.432 97 D N 1.181 121.534 120.400 -0.078 0.000 2.120 97 D HA -0.053 4.732 4.640 0.241 0.000 0.202 97 D C 0.408 176.682 176.300 -0.042 0.000 0.972 97 D CA 1.532 55.496 54.000 -0.060 0.000 0.837 97 D CB 0.332 41.099 40.800 -0.054 0.000 0.989 97 D HN 0.811 nan 8.370 nan 0.000 0.469 98 D N -0.097 120.271 120.400 -0.053 0.000 2.421 98 D HA 0.051 4.836 4.640 0.241 0.000 0.254 98 D C 0.834 177.108 176.300 -0.043 0.000 1.238 98 D CA -0.426 53.552 54.000 -0.037 0.000 0.919 98 D CB 0.733 41.511 40.800 -0.037 0.000 1.152 98 D HN 0.245 nan 8.370 nan 0.000 0.552 99 I N 2.796 123.354 120.570 -0.021 0.000 2.454 99 I HA -0.214 4.101 4.170 0.241 0.000 0.254 99 I C 1.045 177.155 176.117 -0.011 0.000 1.156 99 I CA 1.066 62.358 61.300 -0.013 0.000 1.433 99 I CB 0.430 38.438 38.000 0.014 0.000 1.082 99 I HN 0.244 nan 8.210 nan 0.000 0.432 100 D N 1.163 121.559 120.400 -0.008 0.000 2.084 100 D HA -0.156 4.629 4.640 0.241 0.000 0.194 100 D C 2.266 178.556 176.300 -0.016 0.000 0.990 100 D CA 1.718 55.716 54.000 -0.004 0.000 0.826 100 D CB -0.215 40.584 40.800 -0.002 0.000 0.971 100 D HN 0.462 nan 8.370 nan 0.000 0.453 101 A N 0.307 123.109 122.820 -0.029 0.000 1.877 101 A HA -0.156 4.308 4.320 0.241 0.000 0.216 101 A C 2.507 180.057 177.584 -0.057 0.000 1.186 101 A CA 1.615 53.629 52.037 -0.040 0.000 0.620 101 A CB -0.885 18.086 19.000 -0.047 0.000 0.822 101 A HN 0.155 nan 8.150 nan 0.000 0.443 102 V N 0.083 119.946 119.914 -0.085 0.000 2.343 102 V HA -0.236 4.029 4.120 0.241 0.000 0.247 102 V C 2.771 178.829 176.094 -0.059 0.000 1.051 102 V CA 2.344 64.569 62.300 -0.125 0.000 1.036 102 V CB -0.912 30.780 31.823 -0.219 0.000 0.654 102 V HN 0.562 nan 8.190 nan 0.000 0.451 103 S N 0.347 116.031 115.700 -0.026 0.000 2.368 103 S HA -0.146 4.468 4.470 0.241 0.000 0.225 103 S C 2.236 176.835 174.600 -0.001 0.000 1.030 103 S CA 1.384 59.584 58.200 0.001 0.000 0.999 103 S CB -0.503 62.705 63.200 0.013 0.000 0.844 103 S HN 0.657 nan 8.310 nan 0.000 0.459 104 A N 1.323 124.139 122.820 -0.008 0.000 1.933 104 A HA -0.100 4.364 4.320 0.241 0.000 0.218 104 A C 2.319 179.899 177.584 -0.006 0.000 1.175 104 A CA 1.974 54.008 52.037 -0.005 0.000 0.628 104 A CB -1.250 17.746 19.000 -0.007 0.000 0.814 104 A HN 0.470 nan 8.150 nan 0.000 0.444 105 T N 0.514 115.059 114.554 -0.015 0.000 2.737 105 T HA -0.072 4.423 4.350 0.241 0.000 0.265 105 T C 1.841 176.544 174.700 0.006 0.000 1.038 105 T CA 1.440 63.533 62.100 -0.011 0.000 1.144 105 T CB -0.394 68.456 68.868 -0.029 0.000 0.866 105 T HN 0.368 nan 8.240 nan 0.000 0.434 106 L N 0.415 121.646 121.223 0.014 0.000 1.989 106 L HA -0.134 4.350 4.340 0.241 0.000 0.211 106 L C 2.908 179.789 176.870 0.018 0.000 1.071 106 L CA 1.580 56.442 54.840 0.037 0.000 0.749 106 L CB -0.518 41.576 42.059 0.059 0.000 0.890 106 L HN 0.158 nan 8.230 nan 0.000 0.431 107 R N -0.129 120.374 120.500 0.005 0.000 2.091 107 R HA -0.228 4.257 4.340 0.241 0.000 0.238 107 R C 2.234 178.534 176.300 -0.000 0.000 1.136 107 R CA 1.642 57.738 56.100 -0.006 0.000 0.959 107 R CB -0.386 29.910 30.300 -0.006 0.000 0.856 107 R HN 0.408 nan 8.270 nan 0.000 0.437 108 E N 1.046 121.249 120.200 0.003 0.000 2.160 108 E HA -0.206 4.289 4.350 0.241 0.000 0.195 108 E C 1.267 177.872 176.600 0.008 0.000 0.991 108 E CA 1.147 57.550 56.400 0.005 0.000 0.810 108 E CB 0.140 29.842 29.700 0.004 0.000 0.742 108 E HN 0.279 nan 8.360 nan 0.000 0.466 109 R N -1.253 119.255 120.500 0.013 0.000 2.356 109 R HA 0.125 4.610 4.340 0.241 0.000 0.234 109 R C 1.000 177.309 176.300 0.016 0.000 0.929 109 R CA 0.465 56.576 56.100 0.019 0.000 1.084 109 R CB 0.682 31.000 30.300 0.031 0.000 1.105 109 R HN 0.314 nan 8.270 nan 0.000 0.515 110 G N 0.399 109.204 108.800 0.007 0.000 2.175 110 G HA2 -0.248 3.856 3.960 0.241 0.000 0.244 110 G HA3 -0.248 3.856 3.960 0.241 0.000 0.244 110 G C 0.198 175.092 174.900 -0.010 0.000 0.982 110 G CA -0.146 44.955 45.100 0.001 0.000 0.641 110 G HN 0.137 nan 8.290 nan 0.000 0.527 111 V N 1.620 121.528 119.914 -0.011 0.000 2.555 111 V HA 0.342 4.607 4.120 0.241 0.000 0.286 111 V C 0.718 176.759 176.094 -0.088 0.000 1.044 111 V CA 0.230 62.511 62.300 -0.033 0.000 1.026 111 V CB 1.469 33.291 31.823 -0.001 0.000 0.981 111 V HN 0.431 nan 8.190 nan 0.000 0.480 112 Q N 4.576 124.271 119.800 -0.175 0.000 2.278 112 Q HA 0.552 5.037 4.340 0.241 0.000 0.257 112 Q C -1.003 174.692 176.000 -0.508 0.000 0.928 112 Q CA -0.396 55.202 55.803 -0.342 0.000 0.932 112 Q CB 1.778 30.244 28.738 -0.453 0.000 1.221 112 Q HN 0.616 nan 8.270 nan 0.000 0.434 113 L N 2.950 123.978 121.223 -0.326 0.000 2.322 113 L HA 0.175 4.659 4.340 0.241 0.000 0.279 113 L C 1.126 177.912 176.870 -0.140 0.000 1.036 113 L CA -0.516 54.203 54.840 -0.201 0.000 0.807 113 L CB 0.788 42.813 42.059 -0.057 0.000 1.226 113 L HN 0.606 nan 8.230 nan 0.000 0.433 114 L N 3.145 124.339 121.223 -0.050 0.000 2.013 114 L HA -0.127 4.357 4.340 0.241 0.000 0.212 114 L C 0.081 176.898 176.870 -0.090 0.000 1.073 114 L CA 1.947 56.752 54.840 -0.057 0.000 0.753 114 L CB -0.287 41.518 42.059 -0.424 0.000 0.890 114 L HN 0.351 nan 8.230 nan 0.000 0.432 115 Y N -0.394 119.994 120.300 0.147 0.000 2.457 115 Y HA 0.292 4.984 4.550 0.236 0.000 0.333 115 Y C 1.456 177.398 175.900 0.070 0.000 1.119 115 Y CA -1.357 56.806 58.100 0.105 0.000 1.143 115 Y CB 0.393 38.920 38.460 0.112 0.000 1.230 115 Y HN -0.024 nan 8.280 nan 0.000 0.469 116 D N 0.308 120.847 120.400 0.233 0.000 2.183 116 D HA -0.063 4.721 4.640 0.241 0.000 0.205 116 D C 0.105 176.473 176.300 0.113 0.000 0.962 116 D CA 1.147 55.225 54.000 0.130 0.000 0.849 116 D CB 0.441 41.299 40.800 0.096 0.000 0.978 116 D HN 0.544 nan 8.370 nan 0.000 0.488 117 E N 0.676 120.947 120.200 0.119 0.000 2.210 117 E HA 0.347 4.841 4.350 0.241 0.000 0.266 117 E C -2.732 173.923 176.600 0.092 0.000 0.883 117 E CA -2.575 53.872 56.400 0.077 0.000 0.761 117 E CB 2.073 31.794 29.700 0.036 0.000 1.156 117 E HN -0.266 nan 8.360 nan 0.000 0.412 118 P HA 0.016 nan 4.420 nan 0.000 0.265 118 P C -0.792 176.524 177.300 0.026 0.000 1.187 118 P CA 0.112 63.271 63.100 0.099 0.000 0.766 118 P CB 0.459 32.201 31.700 0.070 0.000 0.820 119 K N 2.122 122.524 120.400 0.004 0.000 2.106 119 K HA 0.423 4.887 4.320 0.241 0.000 0.246 119 K C 0.068 176.664 176.600 -0.007 0.000 0.987 119 K CA -0.841 55.387 56.287 -0.098 0.000 0.904 119 K CB 0.774 33.101 32.500 -0.287 0.000 1.071 119 K HN 0.418 nan 8.250 nan 0.000 0.453 120 L N 1.354 122.567 121.223 -0.018 0.000 2.319 120 L HA 0.268 4.752 4.340 0.241 0.000 0.280 120 L C 1.033 177.924 176.870 0.035 0.000 1.099 120 L CA -0.219 54.627 54.840 0.011 0.000 0.828 120 L CB 1.034 43.091 42.059 -0.002 0.000 1.150 120 L HN 0.719 nan 8.230 nan 0.000 0.442 121 G N 1.231 110.063 108.800 0.054 0.000 2.857 121 G HA2 0.484 4.588 3.960 0.241 0.000 0.217 121 G HA3 0.484 4.588 3.960 0.241 0.000 0.217 121 G C -0.311 174.613 174.900 0.040 0.000 1.357 121 G CA -0.296 44.849 45.100 0.074 0.000 1.033 121 G HN 0.513 nan 8.290 nan 0.000 0.571 122 T N -3.001 111.572 114.554 0.033 0.000 2.907 122 T HA 0.439 4.934 4.350 0.241 0.000 0.298 122 T C 1.332 176.007 174.700 -0.042 0.000 1.017 122 T CA 0.888 62.983 62.100 -0.009 0.000 1.118 122 T CB 1.055 69.907 68.868 -0.026 0.000 0.948 122 T HN 2.230 nan 8.240 nan 0.000 0.531 123 G N 1.271 110.031 108.800 -0.067 0.000 2.162 123 G HA2 0.095 4.199 3.960 0.241 0.000 0.260 123 G HA3 0.095 4.199 3.960 0.241 0.000 0.260 123 G C 1.070 175.924 174.900 -0.076 0.000 0.976 123 G CA 0.441 45.473 45.100 -0.113 0.000 0.655 123 G HN 2.455 nan 8.290 nan 0.000 0.533 124 G N -1.370 107.411 108.800 -0.032 0.000 2.143 124 G HA2 -0.263 3.842 3.960 0.241 0.000 0.248 124 G HA3 -0.263 3.842 3.960 0.241 0.000 0.248 124 G C 0.130 175.037 174.900 0.012 0.000 0.991 124 G CA 0.680 45.773 45.100 -0.012 0.000 0.689 124 G HN 1.130 nan 8.290 nan 0.000 0.522 125 N N -0.030 118.689 118.700 0.032 0.000 2.503 125 N HA 0.535 5.419 4.740 0.241 0.000 0.267 125 N C 0.616 176.170 175.510 0.073 0.000 1.214 125 N CA -0.026 53.076 53.050 0.086 0.000 0.959 125 N CB 0.352 38.925 38.487 0.143 0.000 1.142 125 N HN 0.381 nan 8.380 nan 0.000 0.455 126 R N 1.360 121.908 120.500 0.079 0.000 2.229 126 R HA 0.496 4.980 4.340 0.241 0.000 0.328 126 R C -0.149 176.188 176.300 0.062 0.000 1.009 126 R CA -0.437 55.699 56.100 0.060 0.000 0.864 126 R CB 0.371 30.701 30.300 0.051 0.000 1.085 126 R HN 0.612 nan 8.270 nan 0.000 0.453 127 I N -1.112 119.496 120.570 0.063 0.000 3.108 127 I HA 0.668 4.982 4.170 0.241 0.000 0.312 127 I C -0.928 175.241 176.117 0.086 0.000 1.095 127 I CA -1.032 60.279 61.300 0.019 0.000 1.000 127 I CB 2.709 40.696 38.000 -0.023 0.000 1.229 127 I HN 0.404 nan 8.210 nan 0.000 0.454 128 N N 1.103 119.762 118.700 -0.069 0.000 3.046 128 N HA 0.597 5.481 4.740 0.241 0.000 0.243 128 N C -1.979 173.343 175.510 -0.314 0.000 1.452 128 N CA -0.354 52.746 53.050 0.083 0.000 0.882 128 N CB 2.107 40.665 38.487 0.119 0.000 1.425 128 N HN 0.647 nan 8.380 nan 0.000 0.517 132 P HA -0.228 nan 4.420 nan 0.000 0.222 132 P C 1.160 178.476 177.300 0.027 0.000 1.142 132 P CA 1.360 64.470 63.100 0.017 0.000 0.788 132 P CB 0.494 32.189 31.700 -0.009 0.000 0.767 133 K N 0.088 120.522 120.400 0.056 0.000 2.116 133 K HA 0.019 4.483 4.320 0.241 0.000 0.203 133 K C 1.906 178.529 176.600 0.039 0.000 1.052 133 K CA 0.990 57.306 56.287 0.048 0.000 0.952 133 K CB -0.024 32.517 32.500 0.068 0.000 0.729 133 K HN -0.045 nan 8.250 nan 0.000 0.446 134 S N -0.378 115.346 115.700 0.041 0.000 2.562 134 S HA 0.037 4.652 4.470 0.241 0.000 0.221 134 S C 1.339 175.932 174.600 -0.012 0.000 0.975 134 S CA 0.631 58.834 58.200 0.006 0.000 0.918 134 S CB 0.758 63.941 63.200 -0.029 0.000 0.772 134 S HN 0.546 nan 8.310 nan 0.000 0.531 135 G N 0.672 109.461 108.800 -0.019 0.000 3.020 135 G HA2 0.134 4.239 3.960 0.241 0.000 0.217 135 G HA3 0.134 4.239 3.960 0.241 0.000 0.217 135 G C -0.111 174.778 174.900 -0.017 0.000 1.144 135 G CA -0.393 44.673 45.100 -0.057 0.000 0.760 135 G HN 0.173 nan 8.290 nan 0.000 0.548 136 K N -0.591 119.812 120.400 0.005 0.000 3.335 136 K HA -0.159 4.305 4.320 0.241 0.000 0.271 136 K C 1.277 177.888 176.600 0.019 0.000 1.105 136 K CA 0.880 57.178 56.287 0.018 0.000 0.799 136 K CB -2.067 30.450 32.500 0.028 0.000 1.309 136 K HN 1.328 nan 8.250 nan 0.000 0.469 137 G N -1.990 106.819 108.800 0.015 0.000 2.234 137 G HA2 -0.344 3.760 3.960 0.241 0.000 0.260 137 G HA3 -0.344 3.760 3.960 0.241 0.000 0.260 137 G C 0.141 175.055 174.900 0.024 0.000 0.987 137 G CA 0.168 45.280 45.100 0.020 0.000 0.625 137 G HN 0.405 nan 8.290 nan 0.000 0.532 138 V N 1.506 121.428 119.914 0.014 0.000 2.513 138 V HA 0.681 4.946 4.120 0.241 0.000 0.299 138 V C 0.289 176.375 176.094 -0.013 0.000 1.035 138 V CA -0.784 61.524 62.300 0.013 0.000 0.889 138 V CB 1.758 33.589 31.823 0.012 0.000 0.988 138 V HN 0.498 nan 8.190 nan 0.000 0.440 139 L N 6.824 128.055 121.223 0.014 0.000 2.315 139 L HA 0.489 4.974 4.340 0.241 0.000 0.283 139 L C -0.434 176.444 176.870 0.013 0.000 1.089 139 L CA 0.724 55.575 54.840 0.018 0.000 0.833 139 L CB 0.022 42.088 42.059 0.011 0.000 1.170 139 L HN 0.504 nan 8.230 nan 0.000 0.442 140 I N 5.201 125.711 120.570 -0.100 0.000 2.389 140 I HA 0.353 4.667 4.170 0.241 0.000 0.288 140 I C -0.029 175.931 176.117 -0.262 0.000 0.999 140 I CA -0.527 60.566 61.300 -0.344 0.000 1.129 140 I CB 1.597 39.135 38.000 -0.770 0.000 1.288 140 I HN 0.626 nan 8.210 nan 0.000 0.444 141 E N 5.904 125.948 120.200 -0.259 0.000 2.277 141 E HA 0.477 4.972 4.350 0.241 0.000 0.274 141 E C -1.511 174.877 176.600 -0.353 0.000 1.022 141 E CA -0.800 55.322 56.400 -0.465 0.000 0.853 141 E CB 1.498 30.945 29.700 -0.421 0.000 1.086 141 E HN 0.341 nan 8.360 nan 0.000 0.397 142 L N 2.865 123.900 121.223 -0.312 0.000 2.296 142 L HA 0.381 4.866 4.340 0.241 0.000 0.286 142 L C -0.055 176.780 176.870 -0.059 0.000 1.023 142 L CA -0.047 54.761 54.840 -0.053 0.000 0.812 142 L CB 1.834 43.909 42.059 0.026 0.000 1.223 142 L HN 0.478 nan 8.230 nan 0.000 0.421 143 T N 3.521 118.099 114.554 0.040 0.000 2.916 143 T HA 0.480 4.975 4.350 0.241 0.000 0.298 143 T C -1.354 173.383 174.700 0.062 0.000 1.031 143 T CA -0.495 61.643 62.100 0.063 0.000 0.993 143 T CB 1.243 70.191 68.868 0.133 0.000 1.045 143 T HN 0.616 nan 8.240 nan 0.000 0.454 144 Q N 3.671 123.521 119.800 0.083 0.000 2.337 144 Q HA 0.398 4.883 4.340 0.241 0.000 0.270 144 Q C -1.296 174.821 176.000 0.196 0.000 1.043 144 Q CA -0.770 55.070 55.803 0.062 0.000 0.794 144 Q CB 1.165 29.929 28.738 0.043 0.000 1.281 144 Q HN 0.636 nan 8.270 nan 0.000 0.446 145 Y N 2.407 122.721 120.300 0.023 0.000 2.379 145 Y HA 0.255 4.931 4.550 0.209 0.000 0.337 145 Y C -1.865 174.036 175.900 0.003 0.000 1.238 145 Y CA -2.267 55.838 58.100 0.009 0.000 1.405 145 Y CB -0.110 38.351 38.460 0.002 0.000 1.310 145 Y HN 0.498 nan 8.280 nan 0.000 0.569 146 P HA 0.094 nan 4.420 nan 0.000 0.271 146 P C -0.231 177.109 177.300 0.067 0.000 1.226 146 P CA 0.010 63.151 63.100 0.069 0.000 0.765 146 P CB 0.705 32.418 31.700 0.021 0.000 0.835 147 K N 0.000 120.431 120.400 0.052 0.000 2.780 147 K HA 0.000 4.464 4.320 0.241 0.000 0.191 147 K CA 0.000 56.311 56.287 0.041 0.000 0.838 147 K CB 0.000 32.521 32.500 0.035 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543