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 2xfl_1_E DATA FIRST_RESID 9 DATA SEQUENCE DSYVHRHVVT FDETNLVGNV YFAHYLHWQG HCREHFLADH APGVMAALAD DATA SEQUENCE GLALVTVDCH ADFYAEGSAF DEVEVRMMLD RLDGHRIAMS FDYVRVAPGP DATA SEQUENCE PTLLAQGRQT VACMRRAGHG LEPVEVPAEL RRALSR 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.307 176.300 0.011 0.000 2.045 9 D CA 0.000 54.005 54.000 0.009 0.000 0.868 9 D CB 0.000 40.806 40.800 0.010 0.000 0.688 10 S N 1.040 116.753 115.700 0.022 0.000 2.697 10 S HA 0.531 5.003 4.470 0.004 0.000 0.289 10 S C -1.043 173.612 174.600 0.092 0.000 1.149 10 S CA -0.907 57.314 58.200 0.035 0.000 0.850 10 S CB 1.073 64.281 63.200 0.012 0.000 1.151 10 S HN 0.381 nan 8.310 nan 0.000 0.491 11 Y N 1.518 121.833 120.300 0.025 0.000 2.393 11 Y HA 0.508 5.060 4.550 0.003 0.000 0.338 11 Y C -0.774 175.211 175.900 0.141 0.000 1.029 11 Y CA -0.611 57.560 58.100 0.119 0.000 1.239 11 Y CB 0.379 38.958 38.460 0.200 0.000 1.170 11 Y HN 0.443 nan 8.280 nan 0.000 0.515 12 V N 7.735 127.355 119.914 -0.491 0.000 2.334 12 V HA 0.105 4.227 4.120 0.004 0.000 0.267 12 V C -0.136 175.753 176.094 -0.343 0.000 1.040 12 V CA -0.600 61.525 62.300 -0.291 0.000 0.866 12 V CB 0.211 31.956 31.823 -0.130 0.000 1.019 12 V HN 0.768 nan 8.190 nan 0.000 0.468 13 H N 6.545 125.533 119.070 -0.136 0.000 2.556 13 H HA 0.424 4.982 4.556 0.004 0.000 0.310 13 H C -0.074 175.296 175.328 0.070 0.000 1.057 13 H CA -0.722 55.398 56.048 0.120 0.000 1.264 13 H CB 0.906 30.883 29.762 0.358 0.000 1.404 13 H HN 0.602 nan 8.280 nan 0.000 0.462 14 R N 3.707 123.960 120.500 -0.412 0.000 2.349 14 R HA 0.159 4.501 4.340 0.004 0.000 0.299 14 R C -1.317 174.674 176.300 -0.515 0.000 1.027 14 R CA -0.551 55.342 56.100 -0.346 0.000 0.958 14 R CB 0.487 30.660 30.300 -0.212 0.000 1.047 14 R HN 0.699 nan 8.270 nan 0.000 0.468 15 H N 2.370 121.159 119.070 -0.469 0.000 2.759 15 H HA 0.359 4.917 4.556 0.004 0.000 0.354 15 H C -1.562 173.521 175.328 -0.410 0.000 1.074 15 H CA -0.577 55.164 56.048 -0.512 0.000 1.226 15 H CB 1.642 30.938 29.762 -0.778 0.000 1.648 15 H HN 0.279 nan 8.280 nan 0.000 0.529 16 V N 6.141 125.502 119.914 -0.922 0.000 2.347 16 V HA 0.180 4.302 4.120 0.004 0.000 0.280 16 V C -0.070 175.580 176.094 -0.739 0.000 1.021 16 V CA -0.893 61.043 62.300 -0.608 0.000 0.847 16 V CB 1.329 32.944 31.823 -0.346 0.000 0.990 16 V HN 0.647 nan 8.190 nan 0.000 0.444 17 V N 5.707 125.382 119.914 -0.398 0.000 2.540 17 V HA 0.131 4.253 4.120 0.004 0.000 0.297 17 V C 0.952 176.839 176.094 -0.345 0.000 1.024 17 V CA 0.318 62.502 62.300 -0.192 0.000 1.105 17 V CB 0.717 32.518 31.823 -0.037 0.000 0.938 17 V HN 1.070 nan 8.190 nan 0.000 0.482 18 T N 1.913 116.303 114.554 -0.274 0.000 2.944 18 T HA 0.498 4.850 4.350 0.004 0.000 0.284 18 T C 0.731 175.233 174.700 -0.330 0.000 1.010 18 T CA -0.527 61.359 62.100 -0.356 0.000 1.025 18 T CB 1.035 69.782 68.868 -0.201 0.000 1.079 18 T HN 0.246 nan 8.240 nan 0.000 0.516 19 F N 1.250 121.053 119.950 -0.245 0.000 2.234 19 F HA -0.027 4.502 4.527 0.003 0.000 0.299 19 F C 2.277 178.008 175.800 -0.116 0.000 1.087 19 F CA 1.123 59.021 58.000 -0.170 0.000 1.340 19 F CB -0.228 38.681 39.000 -0.152 0.000 1.031 19 F HN 0.687 nan 8.300 nan 0.000 0.500 20 D N -0.194 120.236 120.400 0.051 0.000 2.350 20 D HA -0.174 4.468 4.640 0.004 0.000 0.216 20 D C 1.203 177.443 176.300 -0.101 0.000 0.968 20 D CA 0.996 54.989 54.000 -0.011 0.000 0.894 20 D CB -0.799 39.986 40.800 -0.026 0.000 0.909 20 D HN 0.376 nan 8.370 nan 0.000 0.520 21 E N -0.244 119.838 120.200 -0.197 0.000 2.474 21 E HA 0.034 4.386 4.350 0.004 0.000 0.194 21 E C 0.247 176.817 176.600 -0.051 0.000 1.041 21 E CA 0.377 56.524 56.400 -0.421 0.000 0.874 21 E CB 0.349 29.828 29.700 -0.369 0.000 0.914 21 E HN 0.390 nan 8.360 nan 0.000 0.498 22 T N 0.168 114.739 114.554 0.028 0.000 2.829 22 T HA 0.262 4.614 4.350 0.004 0.000 0.282 22 T C 0.029 174.803 174.700 0.124 0.000 0.990 22 T CA -1.051 61.109 62.100 0.101 0.000 1.028 22 T CB 1.270 70.194 68.868 0.092 0.000 0.951 22 T HN 0.036 nan 8.240 nan 0.000 0.460 23 N N 2.870 121.658 118.700 0.147 0.000 2.476 23 N HA 0.225 4.967 4.740 0.004 0.000 0.287 23 N C 1.317 176.885 175.510 0.097 0.000 1.262 23 N CA -0.920 52.200 53.050 0.116 0.000 0.980 23 N CB 0.885 39.476 38.487 0.172 0.000 1.163 23 N HN 0.567 nan 8.380 nan 0.000 0.592 24 L N -1.493 119.772 121.223 0.071 0.000 2.265 24 L HA -0.043 4.299 4.340 0.004 0.000 0.215 24 L C 1.852 178.761 176.870 0.064 0.000 1.117 24 L CA 0.897 55.772 54.840 0.059 0.000 0.782 24 L CB -0.769 41.313 42.059 0.037 0.000 0.914 24 L HN 0.365 nan 8.230 nan 0.000 0.441 25 V N 0.790 120.748 119.914 0.073 0.000 2.626 25 V HA 0.099 4.221 4.120 0.004 0.000 0.252 25 V C 2.076 178.215 176.094 0.074 0.000 1.067 25 V CA 1.405 63.744 62.300 0.066 0.000 1.081 25 V CB -1.185 30.675 31.823 0.062 0.000 0.686 25 V HN 0.822 nan 8.190 nan 0.000 0.468 26 G N 0.055 108.910 108.800 0.092 0.000 2.201 26 G HA2 -0.208 3.754 3.960 0.004 0.000 0.212 26 G HA3 -0.208 3.754 3.960 0.004 0.000 0.212 26 G C -0.085 174.876 174.900 0.102 0.000 0.994 26 G CA 0.129 45.292 45.100 0.104 0.000 0.644 26 G HN 0.598 nan 8.290 nan 0.000 0.508 27 N N -0.851 117.909 118.700 0.100 0.000 2.530 27 N HA 0.611 5.353 4.740 0.004 0.000 0.283 27 N C -0.029 175.558 175.510 0.128 0.000 1.238 27 N CA -0.694 52.420 53.050 0.107 0.000 0.971 27 N CB 1.585 40.127 38.487 0.092 0.000 1.195 27 N HN 0.038 nan 8.380 nan 0.000 0.583 28 V N 1.435 121.441 119.914 0.153 0.000 2.521 28 V HA -0.034 4.088 4.120 0.004 0.000 0.286 28 V C -0.274 175.936 176.094 0.194 0.000 1.034 28 V CA -0.072 62.333 62.300 0.174 0.000 1.045 28 V CB -0.545 31.369 31.823 0.152 0.000 0.974 28 V HN 0.498 nan 8.190 nan 0.000 0.480 29 Y N 5.641 126.015 120.300 0.123 0.000 2.712 29 Y HA 0.014 4.566 4.550 0.002 0.000 0.333 29 Y C 1.250 177.085 175.900 -0.109 0.000 1.225 29 Y CA -0.054 58.061 58.100 0.026 0.000 1.499 29 Y CB 0.505 38.962 38.460 -0.005 0.000 1.288 29 Y HN 0.711 nan 8.280 nan 0.000 0.575 30 F N 3.608 123.044 119.950 -0.856 0.000 2.120 30 F HA -0.218 4.310 4.527 0.002 0.000 0.300 30 F C 1.839 177.398 175.800 -0.402 0.000 1.095 30 F CA 1.456 58.952 58.000 -0.839 0.000 1.249 30 F CB -1.153 37.128 39.000 -1.198 0.000 0.995 30 F HN 0.425 nan 8.300 nan 0.000 0.480 31 A N 0.159 122.153 122.820 -1.376 0.000 2.067 31 A HA -0.150 4.172 4.320 0.004 0.000 0.219 31 A C 1.982 179.288 177.584 -0.463 0.000 1.158 31 A CA 1.370 52.876 52.037 -0.885 0.000 0.661 31 A CB -1.291 17.225 19.000 -0.807 0.000 0.801 31 A HN 0.669 nan 8.150 nan 0.000 0.452 32 H N -1.613 117.268 119.070 -0.314 0.000 2.387 32 H HA -0.180 4.378 4.556 0.005 0.000 0.299 32 H C 1.702 176.348 175.328 -1.138 0.000 1.099 32 H CA 1.794 57.505 56.048 -0.562 0.000 1.315 32 H CB -0.450 28.939 29.762 -0.622 0.000 1.380 32 H HN 0.741 nan 8.280 nan 0.000 0.513 33 Y N 0.193 119.926 120.300 -0.945 0.000 2.333 33 Y HA -0.177 4.375 4.550 0.003 0.000 0.290 33 Y C 2.463 178.111 175.900 -0.420 0.000 1.144 33 Y CA 0.202 57.771 58.100 -0.884 0.000 1.228 33 Y CB 0.017 38.140 38.460 -0.561 0.000 0.985 33 Y HN 0.101 nan 8.280 nan 0.000 0.542 34 L N -0.951 120.154 121.223 -0.196 0.000 2.044 34 L HA -0.198 4.144 4.340 0.004 0.000 0.205 34 L C 2.306 179.027 176.870 -0.248 0.000 1.075 34 L CA 1.716 56.445 54.840 -0.186 0.000 0.747 34 L CB -1.620 40.327 42.059 -0.186 0.000 0.903 34 L HN 0.388 nan 8.230 nan 0.000 0.435 35 H N -1.158 117.732 119.070 -0.299 0.000 2.357 35 H HA -0.255 4.303 4.556 0.004 0.000 0.296 35 H C 2.130 177.098 175.328 -0.599 0.000 1.108 35 H CA 2.072 57.919 56.048 -0.335 0.000 1.273 35 H CB -0.107 29.530 29.762 -0.208 0.000 1.367 35 H HN 0.386 nan 8.280 nan 0.000 0.498 36 W N 1.597 122.636 121.300 -0.436 0.000 2.374 36 W HA -0.098 4.565 4.660 0.005 0.000 0.288 36 W C 2.415 178.774 176.519 -0.266 0.000 1.218 36 W CA 0.313 57.425 57.345 -0.388 0.000 1.245 36 W CB -0.954 28.445 29.460 -0.100 0.000 1.126 36 W HN 0.332 nan 8.180 nan 0.000 0.545 37 Q N -0.477 119.234 119.800 -0.148 0.000 2.084 37 Q HA -0.108 4.234 4.340 0.004 0.000 0.202 37 Q C 2.552 178.443 176.000 -0.183 0.000 0.978 37 Q CA 1.692 57.175 55.803 -0.534 0.000 0.844 37 Q CB -0.839 27.470 28.738 -0.715 0.000 0.898 37 Q HN 0.329 nan 8.270 nan 0.000 0.426 38 G N 0.528 109.260 108.800 -0.112 0.000 2.421 38 G HA2 -0.261 3.701 3.960 0.004 0.000 0.216 38 G HA3 -0.261 3.701 3.960 0.004 0.000 0.216 38 G C 0.969 175.961 174.900 0.153 0.000 1.171 38 G CA 0.963 46.079 45.100 0.027 0.000 0.775 38 G HN 0.334 nan 8.290 nan 0.000 0.543 39 H N -0.230 118.871 119.070 0.052 0.000 2.353 39 H HA -0.061 4.497 4.556 0.003 0.000 0.300 39 H C 2.715 177.883 175.328 -0.267 0.000 1.090 39 H CA 0.696 56.708 56.048 -0.061 0.000 1.327 39 H CB -1.188 28.568 29.762 -0.009 0.000 1.383 39 H HN 0.371 nan 8.280 nan 0.000 0.508 40 C N 2.202 121.452 119.300 -0.082 0.000 2.432 40 C HA -0.135 4.327 4.460 0.004 0.000 0.277 40 C C 3.018 178.192 174.990 0.307 0.000 1.249 40 C CA 1.344 60.439 59.018 0.129 0.000 1.725 40 C CB -0.694 27.275 27.740 0.382 0.000 2.028 40 C HN 0.724 nan 8.230 nan 0.000 0.477 41 R N 0.916 121.568 120.500 0.253 0.000 2.075 41 R HA -0.088 4.255 4.340 0.004 0.000 0.232 41 R C 1.901 178.323 176.300 0.204 0.000 1.126 41 R CA 1.996 58.219 56.100 0.206 0.000 0.963 41 R CB -0.773 29.631 30.300 0.174 0.000 0.858 41 R HN 0.594 nan 8.270 nan 0.000 0.435 42 E N 0.497 120.805 120.200 0.180 0.000 2.031 42 E HA -0.243 4.109 4.350 0.004 0.000 0.193 42 E C 2.106 178.824 176.600 0.197 0.000 0.994 42 E CA 1.516 58.014 56.400 0.163 0.000 0.800 42 E CB -0.375 29.415 29.700 0.149 0.000 0.752 42 E HN 0.537 nan 8.360 nan 0.000 0.447 43 H N -0.495 118.644 119.070 0.116 0.000 2.387 43 H HA -0.184 4.374 4.556 0.003 0.000 0.299 43 H C 2.092 177.528 175.328 0.180 0.000 1.099 43 H CA 1.284 57.445 56.048 0.188 0.000 1.315 43 H CB -0.040 29.894 29.762 0.286 0.000 1.380 43 H HN 0.166 nan 8.280 nan 0.000 0.513 44 F N 1.258 121.108 119.950 -0.166 0.000 2.095 44 F HA -0.231 4.298 4.527 0.003 0.000 0.298 44 F C 2.259 177.909 175.800 -0.251 0.000 1.104 44 F CA 1.363 59.001 58.000 -0.604 0.000 1.232 44 F CB -0.497 38.087 39.000 -0.692 0.000 0.987 44 F HN 0.062 nan 8.300 nan 0.000 0.475 45 L N 0.002 121.205 121.223 -0.033 0.000 2.042 45 L HA -0.233 4.110 4.340 0.004 0.000 0.210 45 L C 2.811 179.605 176.870 -0.127 0.000 1.076 45 L CA 1.255 56.049 54.840 -0.077 0.000 0.749 45 L CB -1.207 40.879 42.059 0.045 0.000 0.893 45 L HN 0.262 nan 8.230 nan 0.000 0.432 46 A N -0.211 122.570 122.820 -0.065 0.000 1.908 46 A HA -0.242 4.080 4.320 0.004 0.000 0.218 46 A C 1.912 179.404 177.584 -0.153 0.000 1.181 46 A CA 2.240 54.249 52.037 -0.046 0.000 0.627 46 A CB -0.470 18.576 19.000 0.077 0.000 0.818 46 A HN 0.381 nan 8.150 nan 0.000 0.445 47 D N -1.872 118.338 120.400 -0.316 0.000 2.162 47 D HA -0.003 4.639 4.640 0.004 0.000 0.205 47 D C 1.441 177.309 176.300 -0.721 0.000 0.964 47 D CA 1.174 54.843 54.000 -0.552 0.000 0.847 47 D CB -0.178 40.174 40.800 -0.747 0.000 0.988 47 D HN 0.627 nan 8.370 nan 0.000 0.480 48 H N -1.334 117.458 119.070 -0.463 0.000 3.241 48 H HA 0.566 5.124 4.556 0.003 0.000 0.260 48 H C -0.012 175.091 175.328 -0.375 0.000 1.084 48 H CA 0.255 56.005 56.048 -0.497 0.000 1.203 48 H CB 1.323 30.575 29.762 -0.850 0.000 1.524 48 H HN -0.001 nan 8.280 nan 0.000 0.521 49 A N 1.688 124.366 122.820 -0.236 0.000 3.410 49 A HA 0.364 4.686 4.320 0.004 0.000 0.276 49 A C -2.201 175.337 177.584 -0.077 0.000 0.995 49 A CA -0.934 51.034 52.037 -0.116 0.000 0.934 49 A CB 0.422 19.379 19.000 -0.070 0.000 1.191 49 A HN -0.073 nan 8.150 nan 0.000 0.511 50 P HA -0.004 nan 4.420 nan 0.000 0.233 50 P C 1.638 178.924 177.300 -0.024 0.000 1.167 50 P CA 1.564 64.635 63.100 -0.049 0.000 0.770 50 P CB 0.287 31.955 31.700 -0.052 0.000 0.837 51 G N 0.017 108.805 108.800 -0.019 0.000 2.403 51 G HA2 -0.162 3.800 3.960 0.004 0.000 0.216 51 G HA3 -0.162 3.800 3.960 0.004 0.000 0.216 51 G C 1.499 176.400 174.900 0.001 0.000 1.154 51 G CA 0.422 45.518 45.100 -0.007 0.000 0.784 51 G HN 0.146 nan 8.290 nan 0.000 0.538 52 V N 1.275 121.191 119.914 0.003 0.000 2.358 52 V HA -0.213 3.909 4.120 0.004 0.000 0.246 52 V C 2.667 178.772 176.094 0.018 0.000 1.047 52 V CA 2.040 64.349 62.300 0.015 0.000 1.035 52 V CB -0.521 31.316 31.823 0.024 0.000 0.658 52 V HN 0.489 nan 8.190 nan 0.000 0.452 53 M N 0.778 120.386 119.600 0.013 0.000 2.073 53 M HA -0.260 4.222 4.480 0.004 0.000 0.258 53 M C 2.145 178.456 176.300 0.017 0.000 1.070 53 M CA 2.707 58.017 55.300 0.017 0.000 1.103 53 M CB -0.349 32.255 32.600 0.007 0.000 1.321 53 M HN 0.328 nan 8.290 nan 0.000 0.405 54 A N -0.069 122.757 122.820 0.011 0.000 1.969 54 A HA 0.026 4.348 4.320 0.004 0.000 0.218 54 A C 2.242 179.834 177.584 0.013 0.000 1.169 54 A CA 1.722 53.765 52.037 0.010 0.000 0.635 54 A CB -1.058 17.945 19.000 0.006 0.000 0.810 54 A HN 0.717 nan 8.150 nan 0.000 0.445 55 A N -0.589 122.240 122.820 0.014 0.000 2.119 55 A HA 0.153 4.475 4.320 0.004 0.000 0.217 55 A C 2.031 179.627 177.584 0.020 0.000 1.153 55 A CA 0.969 53.016 52.037 0.016 0.000 0.692 55 A CB -0.473 18.537 19.000 0.017 0.000 0.799 55 A HN 0.465 nan 8.150 nan 0.000 0.458 56 L N -0.607 120.630 121.223 0.023 0.000 1.970 56 L HA -0.226 4.116 4.340 0.004 0.000 0.212 56 L C 3.040 179.923 176.870 0.023 0.000 1.071 56 L CA 1.360 56.216 54.840 0.026 0.000 0.751 56 L CB -0.568 41.509 42.059 0.031 0.000 0.889 56 L HN 0.397 nan 8.230 nan 0.000 0.432 57 A N -1.238 121.594 122.820 0.020 0.000 2.148 57 A HA -0.270 4.052 4.320 0.004 0.000 0.222 57 A C 0.805 178.398 177.584 0.015 0.000 1.161 57 A CA 1.950 53.998 52.037 0.018 0.000 0.662 57 A CB -0.595 18.414 19.000 0.016 0.000 0.799 57 A HN 0.512 nan 8.150 nan 0.000 0.466 58 D N -3.278 117.131 120.400 0.015 0.000 2.405 58 D HA 0.454 5.096 4.640 0.004 0.000 0.264 58 D C 0.665 176.974 176.300 0.014 0.000 1.240 58 D CA 0.726 54.734 54.000 0.013 0.000 0.893 58 D CB 0.036 40.842 40.800 0.010 0.000 1.198 58 D HN 0.341 nan 8.370 nan 0.000 0.514 59 G N 2.401 111.211 108.800 0.016 0.000 2.611 59 G HA2 -0.251 3.711 3.960 0.004 0.000 0.208 59 G HA3 -0.251 3.711 3.960 0.004 0.000 0.208 59 G C 0.034 174.948 174.900 0.022 0.000 1.201 59 G CA -0.122 44.988 45.100 0.017 0.000 0.739 59 G HN 0.545 nan 8.290 nan 0.000 0.528 60 L N 2.406 123.644 121.223 0.024 0.000 2.410 60 L HA 0.699 5.041 4.340 0.004 0.000 0.273 60 L C 0.475 177.363 176.870 0.031 0.000 1.144 60 L CA 0.768 55.626 54.840 0.029 0.000 0.863 60 L CB 0.898 42.974 42.059 0.029 0.000 1.140 60 L HN 1.232 nan 8.230 nan 0.000 0.463 61 A N 6.326 129.167 122.820 0.034 0.000 2.371 61 A HA 0.651 4.973 4.320 0.004 0.000 0.311 61 A C -1.123 176.483 177.584 0.035 0.000 1.068 61 A CA -0.655 51.403 52.037 0.035 0.000 0.744 61 A CB 1.026 20.046 19.000 0.033 0.000 1.239 61 A HN 0.666 nan 8.150 nan 0.000 0.435 62 L N 3.557 124.800 121.223 0.034 0.000 2.287 62 L HA 0.298 4.640 4.340 0.004 0.000 0.280 62 L C -0.592 176.293 176.870 0.025 0.000 1.055 62 L CA -0.657 54.201 54.840 0.029 0.000 0.863 62 L CB 0.900 42.980 42.059 0.036 0.000 1.245 62 L HN 0.451 nan 8.230 nan 0.000 0.432 63 V N 2.200 122.126 119.914 0.020 0.000 2.488 63 V HA 0.102 4.224 4.120 0.004 0.000 0.277 63 V C 0.843 176.942 176.094 0.008 0.000 1.046 63 V CA -0.211 62.100 62.300 0.018 0.000 0.986 63 V CB 1.215 33.054 31.823 0.025 0.000 0.989 63 V HN 0.674 nan 8.190 nan 0.000 0.475 64 T N 4.993 119.554 114.554 0.011 0.000 2.814 64 T HA 0.205 4.557 4.350 0.004 0.000 0.297 64 T C 1.096 175.800 174.700 0.007 0.000 0.956 64 T CA -0.307 61.798 62.100 0.009 0.000 1.123 64 T CB 1.489 70.362 68.868 0.008 0.000 0.902 64 T HN 0.420 nan 8.240 nan 0.000 0.528 65 V N 2.636 122.552 119.914 0.003 0.000 2.426 65 V HA 0.123 4.245 4.120 0.004 0.000 0.242 65 V C 0.632 176.734 176.094 0.014 0.000 1.036 65 V CA 1.065 63.367 62.300 0.004 0.000 1.044 65 V CB -0.271 31.546 31.823 -0.011 0.000 0.688 65 V HN 1.061 nan 8.190 nan 0.000 0.462 66 D N -1.730 118.682 120.400 0.020 0.000 2.622 66 D HA 0.522 5.164 4.640 0.004 0.000 0.255 66 D C -0.961 175.367 176.300 0.047 0.000 1.246 66 D CA -0.378 53.641 54.000 0.032 0.000 0.795 66 D CB 1.691 42.513 40.800 0.035 0.000 1.369 66 D HN 0.323 nan 8.370 nan 0.000 0.425 67 C N -0.958 118.377 119.300 0.059 0.000 2.985 67 C HA 0.911 5.374 4.460 0.004 0.000 0.314 67 C C -1.201 173.858 174.990 0.115 0.000 1.215 67 C CA -0.523 58.541 59.018 0.078 0.000 1.414 67 C CB 1.312 29.069 27.740 0.029 0.000 1.842 67 C HN 0.870 nan 8.230 nan 0.000 0.477 68 H N 0.783 119.860 119.070 0.012 0.000 2.930 68 H HA 0.783 5.341 4.556 0.003 0.000 0.371 68 H C -1.170 174.123 175.328 -0.059 0.000 1.169 68 H CA 0.495 56.529 56.048 -0.024 0.000 1.157 68 H CB 2.175 31.926 29.762 -0.018 0.000 1.789 68 H HN 1.316 nan 8.280 nan 0.000 0.547 69 A N 3.808 126.315 122.820 -0.521 0.000 2.486 69 A HA 0.446 4.768 4.320 0.004 0.000 0.300 69 A C -1.498 175.528 177.584 -0.930 0.000 1.048 69 A CA -0.795 50.879 52.037 -0.606 0.000 0.696 69 A CB 1.702 20.263 19.000 -0.732 0.000 1.278 69 A HN 0.692 nan 8.150 nan 0.000 0.405 70 D N 1.060 120.938 120.400 -0.870 0.000 2.649 70 D HA 0.561 5.203 4.640 0.004 0.000 0.249 70 D C -1.568 173.976 176.300 -1.260 0.000 1.112 70 D CA 0.236 53.712 54.000 -0.873 0.000 0.850 70 D CB 1.769 42.292 40.800 -0.462 0.000 1.399 70 D HN 0.327 nan 8.370 nan 0.000 0.503 71 F N 1.599 121.106 119.950 -0.739 0.000 2.427 71 F HA 0.269 4.797 4.527 0.003 0.000 0.348 71 F C 0.421 175.879 175.800 -0.570 0.000 1.125 71 F CA -0.733 56.863 58.000 -0.673 0.000 0.989 71 F CB 0.836 39.502 39.000 -0.557 0.000 1.165 71 F HN 0.333 nan 8.300 nan 0.000 0.442 72 Y N 1.499 121.838 120.300 0.065 0.000 2.500 72 Y HA 0.585 5.138 4.550 0.004 0.000 0.284 72 Y C 1.022 176.963 175.900 0.068 0.000 1.118 72 Y CA -0.151 57.984 58.100 0.058 0.000 1.241 72 Y CB 0.107 38.601 38.460 0.056 0.000 1.171 72 Y HN 0.527 nan 8.280 nan 0.000 0.540 73 A N -0.009 122.944 122.820 0.222 0.000 2.498 73 A HA 0.545 4.867 4.320 0.004 0.000 0.298 73 A C -1.033 176.648 177.584 0.161 0.000 1.075 73 A CA -0.825 51.316 52.037 0.174 0.000 0.714 73 A CB 0.933 20.045 19.000 0.186 0.000 1.299 73 A HN 0.161 nan 8.150 nan 0.000 0.407 74 E N 0.623 120.903 120.200 0.134 0.000 2.290 74 E HA 0.405 4.757 4.350 0.004 0.000 0.277 74 E C 0.660 177.366 176.600 0.177 0.000 1.035 74 E CA 0.149 56.630 56.400 0.136 0.000 0.873 74 E CB 1.113 30.873 29.700 0.099 0.000 1.029 74 E HN 0.763 nan 8.360 nan 0.000 0.419 75 G N 1.746 110.685 108.800 0.231 0.000 2.547 75 G HA2 0.428 4.390 3.960 0.004 0.000 0.291 75 G HA3 0.428 4.390 3.960 0.004 0.000 0.291 75 G C -0.504 174.485 174.900 0.149 0.000 1.211 75 G CA -0.281 44.952 45.100 0.221 0.000 0.950 75 G HN 0.431 nan 8.290 nan 0.000 0.504 76 S N -1.563 114.202 115.700 0.109 0.000 2.579 76 S HA 0.645 5.117 4.470 0.004 0.000 0.272 76 S C 0.080 174.667 174.600 -0.022 0.000 1.141 76 S CA -0.104 58.131 58.200 0.058 0.000 0.843 76 S CB 1.691 64.934 63.200 0.072 0.000 1.122 76 S HN 1.231 nan 8.310 nan 0.000 0.468 77 A N 0.674 123.408 122.820 -0.144 0.000 2.567 77 A HA 0.508 4.830 4.320 0.004 0.000 0.240 77 A C 0.169 177.608 177.584 -0.242 0.000 1.053 77 A CA 0.660 52.423 52.037 -0.457 0.000 0.755 77 A CB -1.054 17.321 19.000 -1.041 0.000 0.978 77 A HN 1.224 nan 8.150 nan 0.000 0.507 78 F N -1.078 118.699 119.950 -0.287 0.000 2.517 78 F HA -0.187 4.342 4.527 0.004 0.000 0.434 78 F C 0.375 176.093 175.800 -0.136 0.000 0.564 78 F CA 0.947 58.826 58.000 -0.202 0.000 1.414 78 F CB -1.954 36.947 39.000 -0.166 0.000 2.009 78 F HN 0.620 nan 8.300 nan 0.000 0.274 79 D N 2.150 122.573 120.400 0.039 0.000 2.488 79 D HA 0.104 4.746 4.640 0.004 0.000 0.238 79 D C 0.500 176.780 176.300 -0.033 0.000 1.138 79 D CA 0.411 54.425 54.000 0.024 0.000 0.873 79 D CB 0.495 41.326 40.800 0.051 0.000 1.183 79 D HN 0.381 nan 8.370 nan 0.000 0.458 80 E N 1.715 121.899 120.200 -0.027 0.000 2.046 80 E HA 0.289 4.641 4.350 0.004 0.000 0.279 80 E C -1.149 175.427 176.600 -0.041 0.000 0.989 80 E CA -0.605 55.754 56.400 -0.069 0.000 0.798 80 E CB 0.644 30.312 29.700 -0.053 0.000 1.086 80 E HN 0.083 nan 8.360 nan 0.000 0.399 81 V N 4.722 124.590 119.914 -0.076 0.000 2.427 81 V HA 0.200 4.323 4.120 0.004 0.000 0.286 81 V C 0.006 176.086 176.094 -0.023 0.000 1.034 81 V CA -0.585 61.708 62.300 -0.011 0.000 0.893 81 V CB 1.582 33.388 31.823 -0.029 0.000 0.982 81 V HN 0.671 nan 8.190 nan 0.000 0.452 82 E N 3.042 123.270 120.200 0.046 0.000 2.146 82 E HA 0.377 4.729 4.350 0.004 0.000 0.282 82 E C -1.110 175.550 176.600 0.101 0.000 0.989 82 E CA -0.499 55.924 56.400 0.039 0.000 0.799 82 E CB 2.011 31.730 29.700 0.032 0.000 1.088 82 E HN 0.474 nan 8.360 nan 0.000 0.397 83 V N 4.953 124.935 119.914 0.112 0.000 2.304 83 V HA 0.216 4.338 4.120 0.004 0.000 0.262 83 V C 0.168 176.357 176.094 0.159 0.000 1.061 83 V CA -0.472 61.907 62.300 0.132 0.000 0.872 83 V CB -0.018 31.961 31.823 0.260 0.000 1.077 83 V HN 0.519 nan 8.190 nan 0.000 0.480 84 R N 4.733 125.286 120.500 0.088 0.000 2.229 84 R HA 0.588 4.930 4.340 0.004 0.000 0.328 84 R C -0.345 175.985 176.300 0.050 0.000 1.009 84 R CA -0.293 55.848 56.100 0.068 0.000 0.864 84 R CB 1.494 31.816 30.300 0.036 0.000 1.085 84 R HN 0.645 nan 8.270 nan 0.000 0.453 85 M N 4.127 123.757 119.600 0.050 0.000 2.294 85 M HA 0.421 4.904 4.480 0.004 0.000 0.335 85 M C -1.387 174.799 176.300 -0.191 0.000 1.079 85 M CA -0.495 54.702 55.300 -0.171 0.000 0.982 85 M CB 1.441 33.966 32.600 -0.125 0.000 1.651 85 M HN 0.542 nan 8.290 nan 0.000 0.437 86 M N 3.970 123.385 119.600 -0.309 0.000 2.591 86 M HA 0.456 4.939 4.480 0.004 0.000 0.306 86 M C -1.285 174.845 176.300 -0.283 0.000 1.190 86 M CA -0.817 54.346 55.300 -0.228 0.000 0.889 86 M CB 2.291 34.801 32.600 -0.149 0.000 1.728 86 M HN 0.668 nan 8.290 nan 0.000 0.458 87 L N 2.250 123.341 121.223 -0.219 0.000 2.278 87 L HA 0.299 4.641 4.340 0.004 0.000 0.287 87 L C 0.014 176.800 176.870 -0.141 0.000 1.072 87 L CA 0.445 55.166 54.840 -0.198 0.000 0.819 87 L CB 0.260 42.219 42.059 -0.168 0.000 1.176 87 L HN 0.663 nan 8.230 nan 0.000 0.435 88 D N 3.680 123.999 120.400 -0.135 0.000 2.146 88 D HA 0.070 4.712 4.640 0.004 0.000 0.209 88 D C 0.344 176.600 176.300 -0.073 0.000 0.973 88 D CA 0.999 54.942 54.000 -0.095 0.000 0.860 88 D CB 0.195 40.943 40.800 -0.087 0.000 1.015 88 D HN 0.478 nan 8.370 nan 0.000 0.465 89 R N -0.222 120.234 120.500 -0.073 0.000 2.604 89 R HA 0.519 4.861 4.340 0.004 0.000 0.281 89 R C -1.784 174.483 176.300 -0.054 0.000 1.020 89 R CA -0.557 55.511 56.100 -0.054 0.000 0.899 89 R CB 1.506 31.780 30.300 -0.043 0.000 1.205 89 R HN -0.018 nan 8.270 nan 0.000 0.450 90 L N 3.465 124.664 121.223 -0.040 0.000 2.345 90 L HA 0.372 4.714 4.340 0.004 0.000 0.274 90 L C -1.256 175.605 176.870 -0.015 0.000 0.999 90 L CA -0.201 54.621 54.840 -0.031 0.000 0.849 90 L CB 1.456 43.499 42.059 -0.026 0.000 1.220 90 L HN 0.644 nan 8.230 nan 0.000 0.422 91 D N 3.640 124.033 120.400 -0.011 0.000 2.502 91 D HA 0.491 5.134 4.640 0.004 0.000 0.301 91 D C 0.831 177.158 176.300 0.045 0.000 1.202 91 D CA 0.677 54.683 54.000 0.010 0.000 0.878 91 D CB 0.710 41.512 40.800 0.003 0.000 1.062 91 D HN 0.671 nan 8.370 nan 0.000 0.499 92 G N 3.152 111.982 108.800 0.051 0.000 3.879 92 G HA2 -0.437 3.525 3.960 0.004 0.000 0.318 92 G HA3 -0.437 3.525 3.960 0.004 0.000 0.318 92 G C 0.872 175.843 174.900 0.119 0.000 1.344 92 G CA 0.727 45.878 45.100 0.086 0.000 1.024 92 G HN 0.753 nan 8.290 nan 0.000 0.681 93 H N 1.002 120.075 119.070 0.004 0.000 2.549 93 H HA 0.721 5.278 4.556 0.003 0.000 0.279 93 H C 1.018 176.351 175.328 0.008 0.000 1.018 93 H CA 0.169 56.221 56.048 0.008 0.000 1.175 93 H CB 0.251 30.018 29.762 0.009 0.000 1.485 93 H HN 0.541 nan 8.280 nan 0.000 0.543 94 R N 0.558 120.928 120.500 -0.217 0.000 2.750 94 R HA 0.585 4.927 4.340 0.004 0.000 0.281 94 R C -1.421 174.814 176.300 -0.108 0.000 0.972 94 R CA -0.854 55.102 56.100 -0.239 0.000 0.912 94 R CB 2.323 32.480 30.300 -0.238 0.000 1.187 94 R HN 0.170 nan 8.270 nan 0.000 0.464 95 I N 1.339 121.852 120.570 -0.096 0.000 2.499 95 I HA 0.487 4.660 4.170 0.004 0.000 0.288 95 I C -0.690 175.385 176.117 -0.070 0.000 1.048 95 I CA -0.644 60.612 61.300 -0.074 0.000 1.062 95 I CB 2.296 40.257 38.000 -0.065 0.000 1.238 95 I HN 0.609 nan 8.210 nan 0.000 0.426 96 A N 7.657 130.432 122.820 -0.076 0.000 2.287 96 A HA 0.918 5.240 4.320 0.004 0.000 0.317 96 A C -0.585 176.928 177.584 -0.117 0.000 1.220 96 A CA -0.463 51.531 52.037 -0.071 0.000 0.835 96 A CB 0.709 19.674 19.000 -0.058 0.000 1.180 96 A HN 0.709 nan 8.150 nan 0.000 0.500 97 M N 2.058 121.577 119.600 -0.134 0.000 2.528 97 M HA 0.514 4.996 4.480 0.004 0.000 0.321 97 M C 0.257 176.357 176.300 -0.334 0.000 1.153 97 M CA -0.317 54.797 55.300 -0.309 0.000 0.951 97 M CB 2.489 34.827 32.600 -0.436 0.000 1.705 97 M HN 0.733 nan 8.290 nan 0.000 0.451 98 S N 0.732 116.157 115.700 -0.458 0.000 2.607 98 S HA 0.895 5.367 4.470 0.004 0.000 0.303 98 S C -1.079 173.151 174.600 -0.616 0.000 1.086 98 S CA -0.783 57.220 58.200 -0.329 0.000 0.995 98 S CB 1.233 64.358 63.200 -0.125 0.000 1.084 98 S HN 0.477 nan 8.310 nan 0.000 0.507 99 F N -0.119 119.809 119.950 -0.037 0.000 2.578 99 F HA 0.526 5.055 4.527 0.003 0.000 0.311 99 F C -0.649 175.072 175.800 -0.131 0.000 1.094 99 F CA -0.716 57.200 58.000 -0.139 0.000 0.923 99 F CB 2.150 40.989 39.000 -0.269 0.000 1.230 99 F HN 0.456 nan 8.300 nan 0.000 0.450 100 D N 1.485 121.893 120.400 0.014 0.000 2.502 100 D HA 0.288 4.930 4.640 0.004 0.000 0.249 100 D C -1.336 174.985 176.300 0.035 0.000 1.092 100 D CA -0.341 53.708 54.000 0.081 0.000 0.839 100 D CB 1.264 42.119 40.800 0.091 0.000 1.264 100 D HN 0.304 nan 8.370 nan 0.000 0.511 101 Y N 1.073 121.554 120.300 0.303 0.000 2.504 101 Y HA 0.431 4.983 4.550 0.003 0.000 0.339 101 Y C 0.071 176.135 175.900 0.273 0.000 0.974 101 Y CA -0.880 57.424 58.100 0.339 0.000 1.232 101 Y CB 1.003 39.767 38.460 0.506 0.000 1.108 101 Y HN -0.000 nan 8.280 nan 0.000 0.509 102 V N 4.576 124.671 119.914 0.302 0.000 2.384 102 V HA 0.372 4.494 4.120 0.004 0.000 0.287 102 V C 0.028 176.227 176.094 0.176 0.000 1.020 102 V CA -1.207 61.220 62.300 0.211 0.000 0.850 102 V CB 1.472 33.377 31.823 0.136 0.000 0.987 102 V HN 0.681 nan 8.190 nan 0.000 0.436 103 R N 3.468 124.071 120.500 0.172 0.000 2.316 103 R HA 0.283 4.626 4.340 0.004 0.000 0.314 103 R C 0.716 177.064 176.300 0.081 0.000 1.069 103 R CA 0.058 56.232 56.100 0.122 0.000 0.959 103 R CB 1.161 31.539 30.300 0.130 0.000 0.987 103 R HN 0.732 nan 8.270 nan 0.000 0.446 104 V N 1.244 121.189 119.914 0.051 0.000 3.565 104 V HA 0.484 4.606 4.120 0.004 0.000 0.260 104 V C 0.293 176.400 176.094 0.021 0.000 1.231 104 V CA 0.639 62.959 62.300 0.032 0.000 1.100 104 V CB 0.235 32.069 31.823 0.019 0.000 0.807 104 V HN 0.675 nan 8.190 nan 0.000 0.454 105 A N 1.127 123.959 122.820 0.019 0.000 2.566 105 A HA 0.834 5.156 4.320 0.004 0.000 0.297 105 A C -3.281 174.316 177.584 0.021 0.000 1.059 105 A CA -1.344 50.701 52.037 0.013 0.000 0.691 105 A CB 1.432 20.430 19.000 -0.003 0.000 1.282 105 A HN 0.127 nan 8.150 nan 0.000 0.401 106 P HA 0.528 nan 4.420 nan 0.000 0.276 106 P C 0.757 178.073 177.300 0.027 0.000 1.252 106 P CA 1.398 64.509 63.100 0.018 0.000 0.802 106 P CB 1.067 32.775 31.700 0.014 0.000 1.035 107 G N 0.877 109.690 108.800 0.021 0.000 2.642 107 G HA2 -0.125 3.837 3.960 0.004 0.000 0.231 107 G HA3 -0.125 3.837 3.960 0.004 0.000 0.231 107 G C -2.595 172.322 174.900 0.029 0.000 1.338 107 G CA -0.445 44.670 45.100 0.025 0.000 0.883 107 G HN 0.689 nan 8.290 nan 0.000 0.570 108 P HA 0.420 nan 4.420 nan 0.000 0.274 108 P C -2.619 174.707 177.300 0.043 0.000 1.231 108 P CA -1.062 62.058 63.100 0.033 0.000 0.790 108 P CB -0.004 31.715 31.700 0.032 0.000 0.951 109 P HA 0.128 nan 4.420 nan 0.000 0.263 109 P C -0.597 176.742 177.300 0.066 0.000 1.195 109 P CA 0.668 63.801 63.100 0.054 0.000 0.762 109 P CB 0.091 31.818 31.700 0.044 0.000 0.799 110 T N 3.918 118.526 114.554 0.090 0.000 2.879 110 T HA 0.304 4.656 4.350 0.004 0.000 0.290 110 T C -0.437 174.353 174.700 0.149 0.000 0.993 110 T CA -0.531 61.633 62.100 0.107 0.000 0.975 110 T CB 0.782 69.716 68.868 0.109 0.000 0.981 110 T HN 0.140 nan 8.240 nan 0.000 0.439 111 L N 4.946 126.256 121.223 0.144 0.000 2.485 111 L HA 0.303 4.645 4.340 0.004 0.000 0.279 111 L C 0.812 177.856 176.870 0.289 0.000 1.124 111 L CA 0.277 55.240 54.840 0.204 0.000 0.888 111 L CB -0.290 41.845 42.059 0.126 0.000 1.217 111 L HN 0.731 nan 8.230 nan 0.000 0.464 112 L N 4.775 126.211 121.223 0.355 0.000 2.102 112 L HA 0.309 4.651 4.340 0.004 0.000 0.202 112 L C 0.979 178.057 176.870 0.347 0.000 1.076 112 L CA 0.799 55.858 54.840 0.366 0.000 0.761 112 L CB -0.417 41.911 42.059 0.448 0.000 0.921 112 L HN 0.775 nan 8.230 nan 0.000 0.444 113 A N -1.213 121.849 122.820 0.404 0.000 2.568 113 A HA 0.709 5.031 4.320 0.004 0.000 0.291 113 A C -1.549 176.349 177.584 0.523 0.000 1.159 113 A CA -0.527 51.616 52.037 0.176 0.000 0.679 113 A CB 1.627 20.400 19.000 -0.379 0.000 1.285 113 A HN 0.098 nan 8.150 nan 0.000 0.428 114 Q N -0.974 119.029 119.800 0.338 0.000 2.416 114 Q HA 0.612 4.954 4.340 0.004 0.000 0.281 114 Q C -0.459 175.735 176.000 0.324 0.000 1.067 114 Q CA -0.705 55.359 55.803 0.435 0.000 0.809 114 Q CB 2.743 31.719 28.738 0.396 0.000 1.418 114 Q HN 1.210 nan 8.270 nan 0.000 0.411 115 G N 0.860 109.915 108.800 0.425 0.000 2.694 115 G HA2 0.797 4.760 3.960 0.004 0.000 0.290 115 G HA3 0.797 4.760 3.960 0.004 0.000 0.290 115 G C -1.302 173.843 174.900 0.408 0.000 1.386 115 G CA -0.592 44.740 45.100 0.387 0.000 0.872 115 G HN 0.433 nan 8.290 nan 0.000 0.475 116 R N -0.538 120.174 120.500 0.354 0.000 2.817 116 R HA 0.752 5.094 4.340 0.004 0.000 0.268 116 R C -1.198 175.282 176.300 0.300 0.000 1.027 116 R CA -0.966 55.310 56.100 0.294 0.000 0.928 116 R CB 2.450 32.830 30.300 0.134 0.000 1.228 116 R HN 0.545 nan 8.270 nan 0.000 0.469 117 Q N 0.502 120.449 119.800 0.244 0.000 2.479 117 Q HA 0.313 4.655 4.340 0.004 0.000 0.276 117 Q C -1.776 174.280 176.000 0.094 0.000 0.989 117 Q CA -0.453 55.463 55.803 0.187 0.000 0.864 117 Q CB 3.077 31.986 28.738 0.284 0.000 1.444 117 Q HN 0.685 nan 8.270 nan 0.000 0.388 118 T N 1.430 116.015 114.554 0.051 0.000 2.824 118 T HA 0.596 4.948 4.350 0.004 0.000 0.282 118 T C -1.071 173.627 174.700 -0.004 0.000 0.993 118 T CA -0.472 61.631 62.100 0.006 0.000 0.967 118 T CB 1.533 70.395 68.868 -0.010 0.000 0.960 118 T HN 0.287 nan 8.240 nan 0.000 0.441 119 V N 2.258 122.156 119.914 -0.028 0.000 2.588 119 V HA 0.781 4.903 4.120 0.004 0.000 0.304 119 V C -0.197 175.845 176.094 -0.088 0.000 1.042 119 V CA -0.878 61.403 62.300 -0.032 0.000 0.877 119 V CB 1.764 33.586 31.823 -0.003 0.000 0.996 119 V HN 1.111 nan 8.190 nan 0.000 0.425 120 A N 3.771 126.535 122.820 -0.094 0.000 2.305 120 A HA 0.584 4.906 4.320 0.004 0.000 0.322 120 A C -0.246 177.305 177.584 -0.054 0.000 1.187 120 A CA -0.319 51.620 52.037 -0.163 0.000 0.825 120 A CB 0.659 19.581 19.000 -0.130 0.000 1.164 120 A HN 0.855 nan 8.150 nan 0.000 0.498 121 C N 3.003 122.285 119.300 -0.031 0.000 2.281 121 C HA 0.611 5.073 4.460 0.004 0.000 0.336 121 C C 0.220 175.270 174.990 0.099 0.000 1.217 121 C CA -0.007 59.037 59.018 0.043 0.000 1.730 121 C CB -1.366 26.400 27.740 0.044 0.000 2.338 121 C HN 0.830 nan 8.230 nan 0.000 0.521 122 M N 3.234 122.878 119.600 0.074 0.000 2.395 122 M HA 0.476 4.958 4.480 0.004 0.000 0.307 122 M C -0.295 176.038 176.300 0.055 0.000 1.091 122 M CA -0.107 55.238 55.300 0.076 0.000 0.919 122 M CB 1.497 34.138 32.600 0.069 0.000 1.662 122 M HN 0.579 nan 8.290 nan 0.000 0.440 123 R N 1.646 122.177 120.500 0.051 0.000 2.393 123 R HA 0.535 4.877 4.340 0.004 0.000 0.315 123 R C -0.824 175.497 176.300 0.036 0.000 0.952 123 R CA -0.843 55.281 56.100 0.039 0.000 0.842 123 R CB 1.205 31.526 30.300 0.035 0.000 1.163 123 R HN 0.624 nan 8.270 nan 0.000 0.450 124 R N 2.584 123.101 120.500 0.029 0.000 2.483 124 R HA 0.081 4.423 4.340 0.004 0.000 0.329 124 R C -0.685 175.624 176.300 0.014 0.000 0.961 124 R CA 0.501 56.615 56.100 0.022 0.000 1.041 124 R CB 0.377 30.686 30.300 0.016 0.000 0.930 124 R HN 0.667 nan 8.270 nan 0.000 0.413 125 A N 2.457 125.286 122.820 0.016 0.000 2.468 125 A HA 0.563 4.886 4.320 0.004 0.000 0.277 125 A C 0.941 178.485 177.584 -0.066 0.000 1.203 125 A CA -0.338 51.699 52.037 -0.001 0.000 0.932 125 A CB 0.698 19.725 19.000 0.045 0.000 1.438 125 A HN 0.713 nan 8.150 nan 0.000 0.468 126 G N -1.468 107.226 108.800 -0.177 0.000 3.155 126 G HA2 0.280 4.243 3.960 0.004 0.000 0.213 126 G HA3 0.280 4.243 3.960 0.004 0.000 0.213 126 G C 0.486 174.929 174.900 -0.763 0.000 1.196 126 G CA 0.675 45.534 45.100 -0.402 0.000 0.846 126 G HN 0.694 nan 8.290 nan 0.000 0.516 127 H N -1.729 117.345 119.070 0.006 0.000 3.899 127 H HA 0.246 4.803 4.556 0.002 0.000 0.260 127 H C 1.327 176.660 175.328 0.008 0.000 1.122 127 H CA 0.479 56.530 56.048 0.006 0.000 1.165 127 H CB 1.367 31.132 29.762 0.004 0.000 1.503 127 H HN 0.448 nan 8.280 nan 0.000 0.671 128 G N 1.167 110.019 108.800 0.086 0.000 2.240 128 G HA2 -0.053 3.909 3.960 0.004 0.000 0.199 128 G HA3 -0.053 3.909 3.960 0.004 0.000 0.199 128 G C -1.421 173.515 174.900 0.059 0.000 1.342 128 G CA -0.711 44.425 45.100 0.060 0.000 1.145 128 G HN 0.040 nan 8.290 nan 0.000 0.477 129 L N 1.178 122.433 121.223 0.053 0.000 2.360 129 L HA 0.600 4.942 4.340 0.004 0.000 0.276 129 L C 0.104 177.007 176.870 0.055 0.000 1.121 129 L CA 0.075 54.946 54.840 0.052 0.000 0.845 129 L CB 1.099 43.188 42.059 0.048 0.000 1.143 129 L HN 0.549 nan 8.230 nan 0.000 0.452 130 E N 4.909 125.142 120.200 0.055 0.000 2.248 130 E HA 0.434 4.786 4.350 0.004 0.000 0.267 130 E C -2.502 174.128 176.600 0.050 0.000 0.877 130 E CA -1.778 54.650 56.400 0.046 0.000 0.759 130 E CB 2.133 31.864 29.700 0.051 0.000 1.182 130 E HN 0.196 nan 8.360 nan 0.000 0.418 131 P HA 0.118 nan 4.420 nan 0.000 0.278 131 P C -0.695 176.630 177.300 0.042 0.000 1.238 131 P CA -0.412 62.720 63.100 0.054 0.000 0.794 131 P CB 0.844 32.439 31.700 -0.175 0.000 0.955 132 V N -0.416 119.557 119.914 0.097 0.000 3.624 132 V HA 0.590 4.712 4.120 0.004 0.000 0.297 132 V C -0.090 176.056 176.094 0.086 0.000 1.319 132 V CA -0.738 61.603 62.300 0.067 0.000 0.990 132 V CB 0.686 32.542 31.823 0.056 0.000 1.247 132 V HN 0.327 nan 8.190 nan 0.000 0.476 133 E N -0.081 120.158 120.200 0.064 0.000 2.227 133 E HA 0.527 4.879 4.350 0.004 0.000 0.268 133 E C -1.166 175.468 176.600 0.057 0.000 0.990 133 E CA -0.845 55.594 56.400 0.065 0.000 0.856 133 E CB 2.286 32.011 29.700 0.043 0.000 1.159 133 E HN 0.510 nan 8.360 nan 0.000 0.401 134 V N 3.553 123.497 119.914 0.050 0.000 2.599 134 V HA 0.023 4.145 4.120 0.004 0.000 0.300 134 V C -2.046 174.068 176.094 0.034 0.000 1.034 134 V CA -1.025 61.297 62.300 0.037 0.000 1.115 134 V CB 0.040 31.878 31.823 0.026 0.000 0.934 134 V HN 0.543 nan 8.190 nan 0.000 0.485 135 P HA 0.062 nan 4.420 nan 0.000 0.265 135 P C 0.693 178.008 177.300 0.026 0.000 1.187 135 P CA 0.303 63.420 63.100 0.028 0.000 0.766 135 P CB 0.620 32.337 31.700 0.028 0.000 0.820 136 A N 3.365 126.197 122.820 0.021 0.000 1.915 136 A HA -0.300 4.022 4.320 0.004 0.000 0.220 136 A C 2.132 179.726 177.584 0.018 0.000 1.198 136 A CA 2.107 54.154 52.037 0.018 0.000 0.647 136 A CB -1.215 17.793 19.000 0.013 0.000 0.825 136 A HN 0.686 nan 8.150 nan 0.000 0.456 137 E N -0.923 119.286 120.200 0.016 0.000 2.077 137 E HA -0.184 4.168 4.350 0.004 0.000 0.193 137 E C 1.918 178.531 176.600 0.021 0.000 0.989 137 E CA 1.327 57.734 56.400 0.012 0.000 0.800 137 E CB -0.168 29.535 29.700 0.004 0.000 0.746 137 E HN 0.491 nan 8.360 nan 0.000 0.452 138 L N 1.207 122.452 121.223 0.036 0.000 2.141 138 L HA -0.089 4.253 4.340 0.004 0.000 0.209 138 L C 2.392 179.306 176.870 0.073 0.000 1.094 138 L CA 1.536 56.418 54.840 0.071 0.000 0.763 138 L CB -0.364 41.741 42.059 0.076 0.000 0.908 138 L HN -0.017 nan 8.230 nan 0.000 0.437 139 R N -0.680 119.847 120.500 0.044 0.000 2.075 139 R HA -0.094 4.248 4.340 0.004 0.000 0.232 139 R C 2.346 178.665 176.300 0.031 0.000 1.126 139 R CA 1.345 57.465 56.100 0.033 0.000 0.963 139 R CB -0.129 30.185 30.300 0.023 0.000 0.858 139 R HN 0.309 nan 8.270 nan 0.000 0.435 140 R N -0.613 119.903 120.500 0.027 0.000 2.235 140 R HA -0.003 4.339 4.340 0.004 0.000 0.213 140 R C 1.816 178.131 176.300 0.024 0.000 1.059 140 R CA 0.889 57.001 56.100 0.019 0.000 0.997 140 R CB 0.127 30.434 30.300 0.012 0.000 0.884 140 R HN 0.248 nan 8.270 nan 0.000 0.462 141 A N 0.479 123.328 122.820 0.048 0.000 1.924 141 A HA 0.063 4.386 4.320 0.004 0.000 0.211 141 A C 1.944 179.643 177.584 0.192 0.000 1.198 141 A CA 0.174 52.250 52.037 0.064 0.000 0.657 141 A CB -0.105 18.907 19.000 0.020 0.000 0.852 141 A HN 0.128 nan 8.150 nan 0.000 0.454 142 L N 1.046 122.384 121.223 0.192 0.000 2.191 142 L HA -0.182 4.160 4.340 0.004 0.000 0.212 142 L C 2.879 179.760 176.870 0.017 0.000 1.103 142 L CA 1.500 56.397 54.840 0.094 0.000 0.769 142 L CB -0.285 41.777 42.059 0.004 0.000 0.908 142 L HN 0.612 nan 8.230 nan 0.000 0.438 143 S N -0.688 115.025 115.700 0.022 0.000 2.362 143 S HA 0.025 4.497 4.470 0.004 0.000 0.221 143 S C 1.107 175.708 174.600 0.001 0.000 1.032 143 S CA 0.017 58.217 58.200 0.001 0.000 0.973 143 S CB 0.038 63.238 63.200 0.000 0.000 0.849 143 S HN 0.316 nan 8.310 nan 0.000 0.465 144 R N 0.000 120.502 120.500 0.004 0.000 2.786 144 R HA 0.000 4.342 4.340 0.004 0.000 0.208 144 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 144 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 144 R HN 0.000 nan 8.270 nan 0.000 0.535