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 2vr0_1_F DATA FIRST_RESID 14 DATA SEQUENCE KLVLGGATLG VVALATVAFG MKYTDQRPFC TSCHIMNPVG VTHKLSGHAN DATA SEQUENCE ISCNDCHAPH NLLAKLPFKA IAGARDVYMN TLGHPGDLIL AGMETKEVVN DATA SEQUENCE ANCKACHTMT NVEVASMEAK KYCTDCHRNV QHMRMKPIST REVADE 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.599 176.600 -0.002 0.000 0.988 14 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 14 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 15 L N 2.733 123.954 121.223 -0.002 0.000 2.109 15 L HA 0.108 4.451 4.340 0.004 0.000 0.207 15 L C 2.039 178.908 176.870 -0.002 0.000 1.086 15 L CA 1.502 56.340 54.840 -0.002 0.000 0.760 15 L CB -0.047 42.011 42.059 -0.002 0.000 0.910 15 L HN 0.377 nan 8.230 nan 0.000 0.437 16 V N -0.753 119.160 119.914 -0.002 0.000 2.871 16 V HA -0.155 3.968 4.120 0.004 0.000 0.256 16 V C 2.429 178.521 176.094 -0.002 0.000 1.082 16 V CA 0.574 62.873 62.300 -0.002 0.000 1.105 16 V CB -0.434 31.389 31.823 -0.001 0.000 0.713 16 V HN 0.308 nan 8.190 nan 0.000 0.473 17 L N 0.944 122.166 121.223 -0.002 0.000 2.093 17 L HA -0.043 4.299 4.340 0.004 0.000 0.208 17 L C 2.596 179.464 176.870 -0.004 0.000 1.085 17 L CA 2.326 57.164 54.840 -0.003 0.000 0.755 17 L CB -1.909 40.148 42.059 -0.003 0.000 0.904 17 L HN 0.427 nan 8.230 nan 0.000 0.435 18 G N -0.366 108.431 108.800 -0.004 0.000 2.421 18 G HA2 -0.216 3.746 3.960 0.004 0.000 0.216 18 G HA3 -0.216 3.746 3.960 0.004 0.000 0.216 18 G C 1.631 176.528 174.900 -0.004 0.000 1.171 18 G CA 0.808 45.906 45.100 -0.004 0.000 0.775 18 G HN 0.467 nan 8.290 nan 0.000 0.543 19 G N 1.241 110.039 108.800 -0.003 0.000 2.476 19 G HA2 -0.038 3.924 3.960 0.004 0.000 0.218 19 G HA3 -0.038 3.924 3.960 0.004 0.000 0.218 19 G C 2.093 176.991 174.900 -0.002 0.000 1.164 19 G CA 1.797 46.896 45.100 -0.002 0.000 0.768 19 G HN 0.701 nan 8.290 nan 0.000 0.560 20 A N -0.044 122.775 122.820 -0.002 0.000 1.883 20 A HA -0.061 4.261 4.320 0.004 0.000 0.217 20 A C 2.509 180.091 177.584 -0.003 0.000 1.186 20 A CA 2.555 54.591 52.037 -0.002 0.000 0.624 20 A CB -1.112 17.887 19.000 -0.002 0.000 0.822 20 A HN 0.305 nan 8.150 nan 0.000 0.444 21 T N -0.278 114.274 114.554 -0.004 0.000 2.833 21 T HA -0.112 4.241 4.350 0.004 0.000 0.269 21 T C 1.782 176.478 174.700 -0.007 0.000 1.054 21 T CA 1.505 63.601 62.100 -0.006 0.000 1.135 21 T CB -0.306 68.558 68.868 -0.008 0.000 0.869 21 T HN 0.355 nan 8.240 nan 0.000 0.466 22 L N 0.681 121.900 121.223 -0.006 0.000 2.072 22 L HA 0.172 4.515 4.340 0.004 0.000 0.205 22 L C 2.574 179.442 176.870 -0.004 0.000 1.079 22 L CA 1.653 56.489 54.840 -0.005 0.000 0.752 22 L CB -0.923 41.133 42.059 -0.004 0.000 0.906 22 L HN 0.267 nan 8.230 nan 0.000 0.436 23 G N -0.417 108.382 108.800 -0.002 0.000 2.491 23 G HA2 -0.303 3.660 3.960 0.004 0.000 0.218 23 G HA3 -0.303 3.660 3.960 0.004 0.000 0.218 23 G C 1.612 176.512 174.900 0.001 0.000 1.180 23 G CA 1.761 46.861 45.100 0.000 0.000 0.774 23 G HN 0.463 nan 8.290 nan 0.000 0.562 24 V N -0.831 119.082 119.914 -0.001 0.000 2.343 24 V HA -0.159 3.964 4.120 0.004 0.000 0.247 24 V C 2.720 178.813 176.094 -0.002 0.000 1.051 24 V CA 1.940 64.239 62.300 -0.001 0.000 1.036 24 V CB -0.992 30.830 31.823 -0.003 0.000 0.654 24 V HN 0.168 nan 8.190 nan 0.000 0.451 25 V N 1.299 121.209 119.914 -0.007 0.000 2.255 25 V HA -0.214 3.909 4.120 0.004 0.000 0.247 25 V C 3.193 179.284 176.094 -0.005 0.000 1.051 25 V CA 2.480 64.772 62.300 -0.012 0.000 1.018 25 V CB -1.551 30.262 31.823 -0.017 0.000 0.641 25 V HN 0.692 nan 8.190 nan 0.000 0.445 26 A N -0.423 122.397 122.820 -0.000 0.000 1.884 26 A HA -0.287 4.036 4.320 0.004 0.000 0.219 26 A C 2.283 179.875 177.584 0.014 0.000 1.197 26 A CA 2.557 54.597 52.037 0.006 0.000 0.637 26 A CB -0.733 18.270 19.000 0.005 0.000 0.827 26 A HN 0.494 nan 8.150 nan 0.000 0.450 27 L N -1.092 120.139 121.223 0.014 0.000 2.093 27 L HA -0.067 4.276 4.340 0.004 0.000 0.208 27 L C 2.874 179.763 176.870 0.032 0.000 1.085 27 L CA 1.302 56.155 54.840 0.021 0.000 0.755 27 L CB -0.352 41.717 42.059 0.017 0.000 0.904 27 L HN 0.415 nan 8.230 nan 0.000 0.435 28 A N -0.870 121.966 122.820 0.026 0.000 1.883 28 A HA -0.234 4.088 4.320 0.004 0.000 0.217 28 A C 2.252 179.876 177.584 0.067 0.000 1.186 28 A CA 2.449 54.508 52.037 0.037 0.000 0.624 28 A CB -1.129 17.875 19.000 0.007 0.000 0.822 28 A HN 0.469 nan 8.150 nan 0.000 0.444 29 T N -0.293 114.287 114.554 0.044 0.000 2.708 29 T HA -0.128 4.225 4.350 0.004 0.000 0.266 29 T C 1.900 176.667 174.700 0.111 0.000 1.037 29 T CA 1.632 63.773 62.100 0.068 0.000 1.146 29 T CB -0.528 68.355 68.868 0.026 0.000 0.865 29 T HN 0.158 nan 8.240 nan 0.000 0.435 30 V N 1.774 121.728 119.914 0.067 0.000 2.287 30 V HA -0.207 3.915 4.120 0.004 0.000 0.248 30 V C 2.894 179.023 176.094 0.059 0.000 1.053 30 V CA 1.827 64.158 62.300 0.052 0.000 1.027 30 V CB -1.272 30.570 31.823 0.031 0.000 0.646 30 V HN 0.547 nan 8.190 nan 0.000 0.447 31 A N -0.497 122.366 122.820 0.073 0.000 1.877 31 A HA -0.248 4.075 4.320 0.004 0.000 0.216 31 A C 2.140 179.779 177.584 0.092 0.000 1.186 31 A CA 2.090 54.168 52.037 0.068 0.000 0.620 31 A CB -0.786 18.256 19.000 0.069 0.000 0.822 31 A HN 0.535 nan 8.150 nan 0.000 0.443 32 F N 1.121 121.072 119.950 0.001 0.000 2.095 32 F HA -0.106 4.423 4.527 0.003 0.000 0.298 32 F C 2.321 178.134 175.800 0.022 0.000 1.104 32 F CA 1.859 59.864 58.000 0.008 0.000 1.232 32 F CB -0.609 38.382 39.000 -0.016 0.000 0.987 32 F HN 0.216 nan 8.300 nan 0.000 0.475 33 G N 0.088 108.918 108.800 0.050 0.000 2.418 33 G HA2 -0.322 3.641 3.960 0.004 0.000 0.217 33 G HA3 -0.322 3.641 3.960 0.004 0.000 0.217 33 G C 1.524 176.353 174.900 -0.118 0.000 1.158 33 G CA 0.989 46.059 45.100 -0.049 0.000 0.771 33 G HN 0.381 nan 8.290 nan 0.000 0.545 34 M N 0.563 120.120 119.600 -0.073 0.000 2.082 34 M HA -0.006 4.477 4.480 0.004 0.000 0.258 34 M C 2.302 178.536 176.300 -0.110 0.000 1.069 34 M CA 1.878 57.133 55.300 -0.076 0.000 1.102 34 M CB -0.297 32.287 32.600 -0.027 0.000 1.336 34 M HN 0.226 nan 8.290 nan 0.000 0.404 35 K N -1.348 118.977 120.400 -0.125 0.000 2.031 35 K HA -0.170 4.153 4.320 0.004 0.000 0.205 35 K C 2.050 178.540 176.600 -0.182 0.000 1.049 35 K CA 1.656 57.863 56.287 -0.132 0.000 0.939 35 K CB -0.896 31.533 32.500 -0.118 0.000 0.717 35 K HN 0.458 nan 8.250 nan 0.000 0.438 36 Y N 1.273 121.301 120.300 -0.454 0.000 2.165 36 Y HA -0.235 4.317 4.550 0.003 0.000 0.286 36 Y C 1.600 177.296 175.900 -0.339 0.000 1.155 36 Y CA 2.212 60.053 58.100 -0.432 0.000 1.164 36 Y CB -0.283 37.819 38.460 -0.597 0.000 0.978 36 Y HN 0.292 nan 8.280 nan 0.000 0.513 37 T N -2.780 111.535 114.554 -0.398 0.000 3.308 37 T HA -0.020 4.333 4.350 0.004 0.000 0.255 37 T C 0.665 175.161 174.700 -0.341 0.000 1.162 37 T CA 0.903 62.516 62.100 -0.810 0.000 1.031 37 T CB -0.184 68.202 68.868 -0.803 0.000 0.973 37 T HN 0.263 nan 8.240 nan 0.000 0.544 38 D N 0.343 120.641 120.400 -0.170 0.000 2.454 38 D HA 0.179 4.821 4.640 0.004 0.000 0.219 38 D C 0.744 177.038 176.300 -0.009 0.000 1.081 38 D CA 0.193 54.173 54.000 -0.034 0.000 0.867 38 D CB 0.328 41.110 40.800 -0.030 0.000 1.054 38 D HN 0.489 nan 8.370 nan 0.000 0.500 39 Q N 0.230 119.985 119.800 -0.075 0.000 2.212 39 Q HA 0.328 4.670 4.340 0.004 0.000 0.238 39 Q C 1.141 177.117 176.000 -0.041 0.000 0.955 39 Q CA -0.527 55.235 55.803 -0.069 0.000 0.906 39 Q CB 1.977 30.630 28.738 -0.142 0.000 1.215 39 Q HN -0.135 nan 8.270 nan 0.000 0.478 40 R N 1.105 121.598 120.500 -0.012 0.000 2.117 40 R HA -0.168 4.175 4.340 0.004 0.000 0.243 40 R C -1.015 175.267 176.300 -0.031 0.000 1.143 40 R CA 1.859 57.959 56.100 0.000 0.000 0.968 40 R CB -0.900 29.468 30.300 0.113 0.000 0.863 40 R HN 0.500 nan 8.270 nan 0.000 0.444 41 P HA -0.112 nan 4.420 nan 0.000 0.218 41 P C 1.006 178.264 177.300 -0.070 0.000 1.152 41 P CA 0.883 63.951 63.100 -0.054 0.000 0.826 41 P CB -0.234 31.440 31.700 -0.044 0.000 0.790 42 F N 0.460 120.240 119.950 -0.284 0.000 2.113 42 F HA -0.206 4.323 4.527 0.003 0.000 0.297 42 F C 1.941 177.673 175.800 -0.114 0.000 1.103 42 F CA 1.448 59.325 58.000 -0.206 0.000 1.248 42 F CB -1.054 37.769 39.000 -0.294 0.000 0.999 42 F HN -0.109 nan 8.300 nan 0.000 0.475 43 C N 0.528 119.651 119.300 -0.295 0.000 2.413 43 C HA -0.165 4.297 4.460 0.004 0.000 0.277 43 C C 2.562 177.350 174.990 -0.337 0.000 1.265 43 C CA 1.795 60.586 59.018 -0.378 0.000 1.752 43 C CB -1.770 25.876 27.740 -0.157 0.000 1.998 43 C HN 0.699 nan 8.230 nan 0.000 0.489 44 T N -0.875 113.551 114.554 -0.215 0.000 3.219 44 T HA 0.022 4.375 4.350 0.004 0.000 0.249 44 T C 1.273 175.893 174.700 -0.134 0.000 1.099 44 T CA 0.898 62.910 62.100 -0.147 0.000 0.988 44 T CB -0.391 68.434 68.868 -0.071 0.000 0.999 44 T HN 0.601 nan 8.240 nan 0.000 0.550 45 S N -0.316 115.265 115.700 -0.199 0.000 2.607 45 S HA 0.115 4.587 4.470 0.004 0.000 0.224 45 S C 0.644 175.169 174.600 -0.126 0.000 0.969 45 S CA -0.655 57.465 58.200 -0.134 0.000 0.927 45 S CB -0.983 62.135 63.200 -0.137 0.000 0.772 45 S HN 0.585 nan 8.310 nan 0.000 0.533 46 C N 4.109 123.303 119.300 -0.177 0.000 2.264 46 C HA 0.454 4.916 4.460 0.004 0.000 0.324 46 C C 1.791 176.681 174.990 -0.167 0.000 1.267 46 C CA -0.903 58.008 59.018 -0.180 0.000 1.618 46 C CB 0.024 27.615 27.740 -0.247 0.000 2.278 46 C HN 0.682 nan 8.230 nan 0.000 0.499 47 H N 1.532 120.551 119.070 -0.085 0.000 2.492 47 H HA -0.134 4.424 4.556 0.004 0.000 0.296 47 H C 1.719 177.004 175.328 -0.072 0.000 1.095 47 H CA 1.571 57.578 56.048 -0.068 0.000 1.281 47 H CB -0.039 29.692 29.762 -0.051 0.000 1.374 47 H HN 0.743 nan 8.280 nan 0.000 0.545 48 I N 0.442 120.748 120.570 -0.441 0.000 2.830 48 I HA -0.152 4.021 4.170 0.004 0.000 0.263 48 I C 1.429 177.436 176.117 -0.183 0.000 1.230 48 I CA 0.556 61.679 61.300 -0.294 0.000 1.480 48 I CB 0.029 37.825 38.000 -0.340 0.000 1.095 48 I HN 0.110 nan 8.210 nan 0.000 0.455 49 M N -0.393 119.099 119.600 -0.179 0.000 2.431 49 M HA 0.082 4.565 4.480 0.004 0.000 0.237 49 M C 1.290 177.520 176.300 -0.116 0.000 1.130 49 M CA 0.456 55.657 55.300 -0.165 0.000 1.002 49 M CB -1.076 31.408 32.600 -0.193 0.000 1.524 49 M HN 0.318 nan 8.290 nan 0.000 0.482 50 N N 1.328 119.985 118.700 -0.072 0.000 2.058 50 N HA -0.127 4.615 4.740 0.004 0.000 0.191 50 N C -1.076 174.418 175.510 -0.026 0.000 1.037 50 N CA 1.040 54.071 53.050 -0.031 0.000 0.848 50 N CB -0.773 37.716 38.487 0.002 0.000 1.021 50 N HN 0.166 nan 8.380 nan 0.000 0.422 51 P HA -0.181 nan 4.420 nan 0.000 0.216 51 P C 1.761 179.041 177.300 -0.033 0.000 1.157 51 P CA 1.335 64.419 63.100 -0.027 0.000 0.880 51 P CB -0.186 31.489 31.700 -0.043 0.000 0.791 52 V N -2.889 116.949 119.914 -0.125 0.000 2.515 52 V HA -0.088 4.034 4.120 0.004 0.000 0.250 52 V C 2.270 178.376 176.094 0.020 0.000 1.058 52 V CA 2.216 64.384 62.300 -0.219 0.000 1.064 52 V CB -2.193 29.303 31.823 -0.546 0.000 0.675 52 V HN 0.112 nan 8.190 nan 0.000 0.461 53 G N 0.361 109.164 108.800 0.005 0.000 2.433 53 G HA2 -0.170 3.793 3.960 0.004 0.000 0.216 53 G HA3 -0.170 3.793 3.960 0.004 0.000 0.216 53 G C 1.562 176.546 174.900 0.141 0.000 1.186 53 G CA 1.373 46.520 45.100 0.077 0.000 0.779 53 G HN 0.426 nan 8.290 nan 0.000 0.543 54 V N 1.821 121.788 119.914 0.090 0.000 2.237 54 V HA -0.218 3.905 4.120 0.004 0.000 0.245 54 V C 3.397 179.559 176.094 0.112 0.000 1.046 54 V CA 2.636 64.985 62.300 0.082 0.000 1.007 54 V CB -1.198 30.656 31.823 0.051 0.000 0.638 54 V HN 0.660 nan 8.190 nan 0.000 0.445 55 T N -1.675 112.965 114.554 0.144 0.000 2.849 55 T HA -0.328 4.025 4.350 0.004 0.000 0.270 55 T C 1.758 176.582 174.700 0.207 0.000 1.066 55 T CA 2.143 64.346 62.100 0.172 0.000 1.130 55 T CB -0.599 68.403 68.868 0.222 0.000 0.864 55 T HN 0.701 nan 8.240 nan 0.000 0.481 56 H N 1.454 120.622 119.070 0.164 0.000 2.333 56 H HA 0.209 4.768 4.556 0.005 0.000 0.302 56 H C 2.369 177.751 175.328 0.089 0.000 1.075 56 H CA 1.731 57.861 56.048 0.135 0.000 1.348 56 H CB -0.261 29.603 29.762 0.171 0.000 1.393 56 H HN 0.344 nan 8.280 nan 0.000 0.509 57 K N -0.354 120.036 120.400 -0.016 0.000 2.147 57 K HA -0.092 4.230 4.320 0.004 0.000 0.205 57 K C 1.522 178.082 176.600 -0.068 0.000 1.049 57 K CA 1.011 57.244 56.287 -0.090 0.000 0.936 57 K CB 0.036 32.545 32.500 0.014 0.000 0.722 57 K HN 0.229 nan 8.250 nan 0.000 0.446 58 L N 0.760 121.974 121.223 -0.015 0.000 2.313 58 L HA 0.006 4.349 4.340 0.004 0.000 0.214 58 L C 1.217 178.076 176.870 -0.019 0.000 1.119 58 L CA 0.857 55.693 54.840 -0.007 0.000 0.809 58 L CB -0.416 41.656 42.059 0.021 0.000 0.933 58 L HN 0.142 nan 8.230 nan 0.000 0.449 59 S N -1.734 113.951 115.700 -0.025 0.000 2.669 59 S HA 0.386 4.858 4.470 0.004 0.000 0.270 59 S C 1.540 176.109 174.600 -0.051 0.000 1.225 59 S CA -0.160 58.034 58.200 -0.010 0.000 0.991 59 S CB 0.999 64.226 63.200 0.045 0.000 0.987 59 S HN 0.201 nan 8.310 nan 0.000 0.552 60 G N -0.376 108.389 108.800 -0.058 0.000 2.485 60 G HA2 -0.193 3.770 3.960 0.004 0.000 0.221 60 G HA3 -0.193 3.770 3.960 0.004 0.000 0.221 60 G C 0.825 175.587 174.900 -0.231 0.000 1.115 60 G CA 0.904 45.909 45.100 -0.159 0.000 0.751 60 G HN 0.918 nan 8.290 nan 0.000 0.567 61 H N -0.382 118.655 119.070 -0.056 0.000 2.519 61 H HA 0.503 5.062 4.556 0.004 0.000 0.289 61 H C 2.315 177.551 175.328 -0.155 0.000 1.040 61 H CA 0.179 56.211 56.048 -0.027 0.000 1.165 61 H CB 0.508 30.303 29.762 0.056 0.000 1.462 61 H HN 0.339 nan 8.280 nan 0.000 0.555 62 A N 0.844 123.532 122.820 -0.220 0.000 1.978 62 A HA -0.193 4.130 4.320 0.004 0.000 0.220 62 A C 1.706 179.167 177.584 -0.206 0.000 1.170 62 A CA 1.510 53.278 52.037 -0.448 0.000 0.636 62 A CB -0.064 18.780 19.000 -0.261 0.000 0.810 62 A HN 0.323 nan 8.150 nan 0.000 0.448 63 N N -0.172 118.490 118.700 -0.063 0.000 2.313 63 N HA 0.212 4.955 4.740 0.004 0.000 0.207 63 N C 0.059 175.606 175.510 0.062 0.000 1.141 63 N CA 0.232 53.286 53.050 0.006 0.000 0.830 63 N CB -0.108 38.375 38.487 -0.007 0.000 1.008 63 N HN 0.779 nan 8.380 nan 0.000 0.481 64 I N -2.692 117.956 120.570 0.130 0.000 2.910 64 I HA 0.561 4.733 4.170 0.004 0.000 0.310 64 I C 0.535 176.795 176.117 0.239 0.000 1.043 64 I CA -1.132 60.266 61.300 0.163 0.000 1.053 64 I CB 1.782 39.885 38.000 0.172 0.000 1.242 64 I HN -0.160 nan 8.210 nan 0.000 0.452 65 S N 2.034 117.823 115.700 0.148 0.000 2.632 65 S HA 0.218 4.691 4.470 0.004 0.000 0.267 65 S C 1.006 175.641 174.600 0.058 0.000 1.276 65 S CA -0.541 57.721 58.200 0.104 0.000 0.998 65 S CB 1.210 64.441 63.200 0.050 0.000 0.953 65 S HN 0.872 nan 8.310 nan 0.000 0.547 66 C N 1.030 120.309 119.300 -0.035 0.000 2.429 66 C HA -0.015 4.447 4.460 0.004 0.000 0.277 66 C C 2.550 177.618 174.990 0.130 0.000 1.262 66 C CA 0.479 59.486 59.018 -0.017 0.000 1.733 66 C CB -1.729 25.972 27.740 -0.065 0.000 2.010 66 C HN 0.880 nan 8.230 nan 0.000 0.483 67 N N 1.015 119.777 118.700 0.103 0.000 2.494 67 N HA -0.064 4.679 4.740 0.004 0.000 0.182 67 N C 0.979 176.550 175.510 0.100 0.000 1.076 67 N CA 0.806 53.928 53.050 0.121 0.000 0.908 67 N CB -0.492 38.059 38.487 0.107 0.000 0.967 67 N HN 0.495 nan 8.380 nan 0.000 0.449 68 D N -0.766 119.701 120.400 0.111 0.000 2.218 68 D HA -0.043 4.599 4.640 0.004 0.000 0.204 68 D C 1.470 177.843 176.300 0.122 0.000 0.976 68 D CA 0.662 54.771 54.000 0.181 0.000 0.853 68 D CB 0.095 40.977 40.800 0.136 0.000 0.939 68 D HN 0.249 nan 8.370 nan 0.000 0.481 69 C N -1.241 118.058 119.300 -0.001 0.000 2.563 69 C HA 0.109 4.572 4.460 0.004 0.000 0.346 69 C C 2.036 176.843 174.990 -0.305 0.000 1.334 69 C CA -0.161 58.745 59.018 -0.187 0.000 1.938 69 C CB -0.375 27.205 27.740 -0.267 0.000 2.445 69 C HN 0.433 nan 8.230 nan 0.000 0.541 70 H N 0.285 119.320 119.070 -0.057 0.000 2.539 70 H HA 0.391 4.949 4.556 0.004 0.000 0.269 70 H C 0.710 175.979 175.328 -0.097 0.000 0.980 70 H CA 0.849 56.875 56.048 -0.035 0.000 1.152 70 H CB 0.258 30.049 29.762 0.049 0.000 1.407 70 H HN 0.440 nan 8.280 nan 0.000 0.564 71 A N 1.476 124.237 122.820 -0.099 0.000 2.413 71 A HA 0.547 4.870 4.320 0.004 0.000 0.307 71 A C -2.579 174.790 177.584 -0.358 0.000 1.087 71 A CA -1.775 50.095 52.037 -0.278 0.000 0.750 71 A CB 1.445 20.455 19.000 0.016 0.000 1.296 71 A HN -0.134 nan 8.150 nan 0.000 0.423 72 P HA 0.174 nan 4.420 nan 0.000 0.269 72 P C 0.083 177.319 177.300 -0.108 0.000 1.209 72 P CA 0.282 63.204 63.100 -0.296 0.000 0.776 72 P CB 0.231 31.798 31.700 -0.223 0.000 0.876 73 H N -0.703 118.314 119.070 -0.088 0.000 2.470 73 H HA -0.029 4.529 4.556 0.004 0.000 0.289 73 H C 1.086 176.391 175.328 -0.037 0.000 1.033 73 H CA -0.021 55.994 56.048 -0.056 0.000 1.331 73 H CB 0.200 29.931 29.762 -0.051 0.000 1.414 73 H HN 0.436 nan 8.280 nan 0.000 0.545 74 N N 1.660 120.405 118.700 0.075 0.000 2.447 74 N HA -0.096 4.646 4.740 0.004 0.000 0.263 74 N C 1.117 176.647 175.510 0.033 0.000 1.226 74 N CA -0.076 52.998 53.050 0.040 0.000 0.906 74 N CB 1.130 39.628 38.487 0.017 0.000 1.060 74 N HN 0.202 nan 8.380 nan 0.000 0.468 75 L N 5.563 126.804 121.223 0.030 0.000 2.042 75 L HA -0.159 4.183 4.340 0.004 0.000 0.210 75 L C 2.057 178.945 176.870 0.030 0.000 1.076 75 L CA 1.696 56.553 54.840 0.028 0.000 0.749 75 L CB -0.259 41.812 42.059 0.021 0.000 0.893 75 L HN 0.689 nan 8.230 nan 0.000 0.432 76 L N -1.121 120.118 121.223 0.026 0.000 2.093 76 L HA -0.112 4.230 4.340 0.004 0.000 0.208 76 L C 2.547 179.439 176.870 0.037 0.000 1.085 76 L CA 1.003 55.860 54.840 0.028 0.000 0.755 76 L CB -0.783 41.289 42.059 0.022 0.000 0.904 76 L HN 0.354 nan 8.230 nan 0.000 0.435 77 A N -0.341 122.500 122.820 0.034 0.000 2.016 77 A HA -0.150 4.173 4.320 0.004 0.000 0.217 77 A C 2.370 179.998 177.584 0.074 0.000 1.162 77 A CA 1.134 53.197 52.037 0.043 0.000 0.662 77 A CB -0.201 18.806 19.000 0.012 0.000 0.812 77 A HN 0.271 nan 8.150 nan 0.000 0.450 78 K N -0.175 120.261 120.400 0.061 0.000 2.007 78 K HA 0.003 4.326 4.320 0.004 0.000 0.206 78 K C 1.851 178.527 176.600 0.127 0.000 1.047 78 K CA 1.009 57.349 56.287 0.088 0.000 0.937 78 K CB -0.315 32.220 32.500 0.058 0.000 0.718 78 K HN 0.397 nan 8.250 nan 0.000 0.438 79 L N 1.285 122.557 121.223 0.082 0.000 1.978 79 L HA -0.210 4.133 4.340 0.004 0.000 0.218 79 L C -0.754 176.161 176.870 0.075 0.000 1.075 79 L CA 1.834 56.714 54.840 0.066 0.000 0.767 79 L CB -1.225 40.860 42.059 0.042 0.000 0.890 79 L HN 0.303 nan 8.230 nan 0.000 0.434 80 P HA -0.247 nan 4.420 nan 0.000 0.216 80 P C 1.678 179.027 177.300 0.082 0.000 1.153 80 P CA 1.601 64.741 63.100 0.066 0.000 0.848 80 P CB -0.220 31.519 31.700 0.065 0.000 0.787 81 F N 1.737 121.693 119.950 0.010 0.000 2.126 81 F HA -0.157 4.372 4.527 0.004 0.000 0.299 81 F C 2.249 178.060 175.800 0.019 0.000 1.096 81 F CA 1.784 59.792 58.000 0.013 0.000 1.255 81 F CB -0.461 38.547 39.000 0.013 0.000 0.997 81 F HN -0.241 nan 8.300 nan 0.000 0.479 82 K N -0.149 120.373 120.400 0.203 0.000 2.057 82 K HA -0.149 4.174 4.320 0.004 0.000 0.207 82 K C 2.213 178.810 176.600 -0.005 0.000 1.049 82 K CA 1.235 57.588 56.287 0.110 0.000 0.931 82 K CB -0.450 32.118 32.500 0.113 0.000 0.714 82 K HN 0.367 nan 8.250 nan 0.000 0.440 83 A N 0.753 123.565 122.820 -0.013 0.000 1.970 83 A HA -0.030 4.293 4.320 0.004 0.000 0.216 83 A C 1.979 179.524 177.584 -0.065 0.000 1.170 83 A CA 0.861 52.883 52.037 -0.025 0.000 0.645 83 A CB -0.283 18.712 19.000 -0.009 0.000 0.816 83 A HN 0.136 nan 8.150 nan 0.000 0.447 84 I N -0.459 120.037 120.570 -0.124 0.000 2.235 84 I HA -0.168 4.004 4.170 0.004 0.000 0.241 84 I C 2.962 178.954 176.117 -0.209 0.000 1.085 84 I CA 0.970 62.172 61.300 -0.163 0.000 1.378 84 I CB -0.353 37.535 38.000 -0.186 0.000 1.076 84 I HN 0.307 nan 8.210 nan 0.000 0.415 85 A N 1.035 123.640 122.820 -0.358 0.000 1.933 85 A HA -0.121 4.201 4.320 0.004 0.000 0.218 85 A C 2.385 179.892 177.584 -0.128 0.000 1.175 85 A CA 1.925 53.777 52.037 -0.309 0.000 0.628 85 A CB -1.464 17.252 19.000 -0.472 0.000 0.814 85 A HN 0.473 nan 8.150 nan 0.000 0.444 86 G N -0.338 108.417 108.800 -0.075 0.000 2.511 86 G HA2 -0.053 3.910 3.960 0.004 0.000 0.216 86 G HA3 -0.053 3.910 3.960 0.004 0.000 0.216 86 G C 1.836 176.740 174.900 0.008 0.000 1.218 86 G CA 1.807 46.914 45.100 0.011 0.000 0.788 86 G HN 0.863 nan 8.290 nan 0.000 0.560 87 A N 0.711 123.525 122.820 -0.010 0.000 1.892 87 A HA -0.161 4.161 4.320 0.004 0.000 0.218 87 A C 2.359 179.954 177.584 0.018 0.000 1.188 87 A CA 2.301 54.337 52.037 -0.001 0.000 0.631 87 A CB -0.536 18.447 19.000 -0.028 0.000 0.822 87 A HN 0.406 nan 8.150 nan 0.000 0.447 88 R N -0.702 119.791 120.500 -0.011 0.000 2.115 88 R HA -0.134 4.209 4.340 0.004 0.000 0.230 88 R C 1.372 177.706 176.300 0.056 0.000 1.111 88 R CA 1.684 57.800 56.100 0.026 0.000 0.976 88 R CB -0.245 30.038 30.300 -0.028 0.000 0.870 88 R HN 0.465 nan 8.270 nan 0.000 0.445 89 D N -0.430 119.972 120.400 0.002 0.000 2.149 89 D HA -0.099 4.543 4.640 0.004 0.000 0.201 89 D C 1.873 178.158 176.300 -0.025 0.000 0.972 89 D CA 1.075 55.059 54.000 -0.026 0.000 0.835 89 D CB -0.020 40.747 40.800 -0.054 0.000 0.966 89 D HN 0.075 nan 8.370 nan 0.000 0.476 90 V N 0.674 120.593 119.914 0.009 0.000 2.343 90 V HA -0.270 3.852 4.120 0.004 0.000 0.247 90 V C 2.221 178.329 176.094 0.024 0.000 1.051 90 V CA 1.488 63.794 62.300 0.011 0.000 1.036 90 V CB -0.695 31.152 31.823 0.040 0.000 0.654 90 V HN 0.234 nan 8.190 nan 0.000 0.451 91 Y N -0.378 119.890 120.300 -0.052 0.000 2.145 91 Y HA -0.263 4.290 4.550 0.004 0.000 0.286 91 Y C 2.584 178.444 175.900 -0.068 0.000 1.145 91 Y CA 1.833 59.900 58.100 -0.054 0.000 1.148 91 Y CB -0.095 38.338 38.460 -0.045 0.000 0.981 91 Y HN 0.100 nan 8.280 nan 0.000 0.507 92 M N 0.249 119.750 119.600 -0.166 0.000 2.213 92 M HA -0.200 4.282 4.480 0.004 0.000 0.263 92 M C 1.690 177.840 176.300 -0.250 0.000 1.062 92 M CA 1.450 56.602 55.300 -0.246 0.000 1.105 92 M CB -1.405 31.136 32.600 -0.098 0.000 1.385 92 M HN 0.365 nan 8.290 nan 0.000 0.417 93 N N -0.230 118.355 118.700 -0.192 0.000 2.463 93 N HA -0.069 4.674 4.740 0.004 0.000 0.181 93 N C 1.382 176.785 175.510 -0.178 0.000 1.078 93 N CA 1.358 54.301 53.050 -0.178 0.000 0.902 93 N CB 0.341 38.736 38.487 -0.152 0.000 0.970 93 N HN 0.501 nan 8.380 nan 0.000 0.451 94 T N -2.763 111.665 114.554 -0.210 0.000 3.499 94 T HA 0.169 4.521 4.350 0.004 0.000 0.227 94 T C 1.616 176.146 174.700 -0.284 0.000 0.946 94 T CA -0.019 61.968 62.100 -0.188 0.000 1.368 94 T CB -0.490 68.314 68.868 -0.107 0.000 1.227 94 T HN -0.021 nan 8.240 nan 0.000 0.398 95 L N 1.512 122.504 121.223 -0.385 0.000 2.375 95 L HA 0.399 4.742 4.340 0.004 0.000 0.215 95 L C 1.655 178.179 176.870 -0.577 0.000 1.108 95 L CA 0.204 54.804 54.840 -0.399 0.000 0.830 95 L CB -0.392 41.539 42.059 -0.213 0.000 0.959 95 L HN 0.528 nan 8.230 nan 0.000 0.457 96 G N -1.897 106.439 108.800 -0.773 0.000 2.502 96 G HA2 0.338 4.300 3.960 0.004 0.000 0.305 96 G HA3 0.338 4.300 3.960 0.004 0.000 0.305 96 G C -1.313 173.304 174.900 -0.472 0.000 1.190 96 G CA -0.379 44.373 45.100 -0.579 0.000 0.933 96 G HN 0.222 nan 8.290 nan 0.000 0.503 97 H N 0.912 119.897 119.070 -0.143 0.000 2.697 97 H HA 0.354 4.913 4.556 0.004 0.000 0.270 97 H C -1.917 173.367 175.328 -0.074 0.000 1.188 97 H CA -0.992 55.001 56.048 -0.092 0.000 1.322 97 H CB 0.678 30.403 29.762 -0.061 0.000 1.405 97 H HN 0.284 nan 8.280 nan 0.000 0.502 98 P HA 0.165 nan 4.420 nan 0.000 0.272 98 P C 0.878 178.180 177.300 0.003 0.000 1.223 98 P CA -0.408 62.682 63.100 -0.017 0.000 0.784 98 P CB 1.046 32.711 31.700 -0.059 0.000 0.923 99 G N 0.555 109.353 108.800 -0.004 0.000 2.535 99 G HA2 0.065 4.028 3.960 0.004 0.000 0.282 99 G HA3 0.065 4.028 3.960 0.004 0.000 0.282 99 G C 0.289 175.183 174.900 -0.009 0.000 1.350 99 G CA -0.374 44.724 45.100 -0.002 0.000 1.039 99 G HN 0.369 nan 8.290 nan 0.000 0.509 100 D N -1.071 119.325 120.400 -0.007 0.000 2.224 100 D HA 0.007 4.649 4.640 0.004 0.000 0.205 100 D C 0.832 177.125 176.300 -0.012 0.000 0.965 100 D CA 0.690 54.685 54.000 -0.008 0.000 0.852 100 D CB 0.135 40.932 40.800 -0.005 0.000 0.947 100 D HN 0.005 nan 8.370 nan 0.000 0.494 101 L N 1.184 122.400 121.223 -0.012 0.000 2.287 101 L HA 0.387 4.729 4.340 0.004 0.000 0.287 101 L C -0.415 176.443 176.870 -0.021 0.000 1.022 101 L CA -0.539 54.292 54.840 -0.014 0.000 0.814 101 L CB 1.966 44.020 42.059 -0.007 0.000 1.217 101 L HN -0.269 nan 8.230 nan 0.000 0.420 102 I N 5.290 125.841 120.570 -0.031 0.000 2.307 102 I HA 0.340 4.512 4.170 0.004 0.000 0.289 102 I C -0.463 175.634 176.117 -0.034 0.000 1.021 102 I CA -0.006 61.269 61.300 -0.042 0.000 1.224 102 I CB 0.860 38.819 38.000 -0.068 0.000 1.376 102 I HN 0.358 nan 8.210 nan 0.000 0.470 103 L N 5.705 126.915 121.223 -0.022 0.000 2.362 103 L HA 0.678 5.021 4.340 0.004 0.000 0.271 103 L C 0.308 177.174 176.870 -0.006 0.000 1.002 103 L CA -1.026 53.807 54.840 -0.012 0.000 0.818 103 L CB 1.937 43.993 42.059 -0.005 0.000 1.298 103 L HN 0.581 nan 8.230 nan 0.000 0.420 104 A N 1.752 124.574 122.820 0.003 0.000 2.524 104 A HA 0.467 4.790 4.320 0.004 0.000 0.250 104 A C 0.633 178.223 177.584 0.010 0.000 1.078 104 A CA 0.314 52.363 52.037 0.019 0.000 0.761 104 A CB 0.017 19.033 19.000 0.026 0.000 1.012 104 A HN 0.823 nan 8.150 nan 0.000 0.500 105 G N 1.214 110.030 108.800 0.027 0.000 2.572 105 G HA2 0.376 4.338 3.960 0.004 0.000 0.261 105 G HA3 0.376 4.338 3.960 0.004 0.000 0.261 105 G C 0.926 175.847 174.900 0.036 0.000 1.197 105 G CA -0.427 44.691 45.100 0.030 0.000 0.870 105 G HN 0.601 nan 8.290 nan 0.000 0.548 106 M N -0.006 119.621 119.600 0.045 0.000 2.151 106 M HA -0.178 4.304 4.480 0.004 0.000 0.256 106 M C 2.296 178.641 176.300 0.076 0.000 1.072 106 M CA 1.955 57.294 55.300 0.065 0.000 1.090 106 M CB -1.065 31.579 32.600 0.074 0.000 1.294 106 M HN 0.898 nan 8.290 nan 0.000 0.415 107 E N -1.014 119.240 120.200 0.090 0.000 2.086 107 E HA -0.252 4.100 4.350 0.004 0.000 0.200 107 E C 1.727 178.408 176.600 0.136 0.000 1.012 107 E CA 2.609 59.084 56.400 0.125 0.000 0.812 107 E CB -0.230 29.567 29.700 0.162 0.000 0.743 107 E HN 0.681 nan 8.360 nan 0.000 0.453 108 T N -1.567 113.076 114.554 0.148 0.000 2.904 108 T HA -0.073 4.280 4.350 0.004 0.000 0.267 108 T C 1.670 176.375 174.700 0.009 0.000 1.059 108 T CA 1.211 63.398 62.100 0.144 0.000 1.137 108 T CB -0.193 68.826 68.868 0.252 0.000 0.879 108 T HN 0.139 nan 8.240 nan 0.000 0.467 109 K N 0.722 121.096 120.400 -0.044 0.000 2.103 109 K HA -0.115 4.208 4.320 0.004 0.000 0.207 109 K C 2.449 178.992 176.600 -0.095 0.000 1.048 109 K CA 1.759 57.919 56.287 -0.211 0.000 0.930 109 K CB -0.156 32.105 32.500 -0.397 0.000 0.716 109 K HN 0.356 nan 8.250 nan 0.000 0.444 110 E N 0.311 120.535 120.200 0.039 0.000 2.046 110 E HA -0.137 4.215 4.350 0.004 0.000 0.190 110 E C 1.910 178.497 176.600 -0.021 0.000 0.982 110 E CA 1.181 57.631 56.400 0.085 0.000 0.800 110 E CB 0.035 29.788 29.700 0.087 0.000 0.756 110 E HN 0.236 nan 8.360 nan 0.000 0.449 111 V N -1.792 118.066 119.914 -0.093 0.000 2.626 111 V HA -0.124 3.998 4.120 0.004 0.000 0.252 111 V C 2.043 177.996 176.094 -0.234 0.000 1.067 111 V CA 1.324 63.496 62.300 -0.213 0.000 1.081 111 V CB -0.480 31.096 31.823 -0.412 0.000 0.686 111 V HN 0.084 nan 8.190 nan 0.000 0.468 112 V N 1.526 121.314 119.914 -0.210 0.000 2.270 112 V HA -0.224 3.899 4.120 0.004 0.000 0.245 112 V C 2.642 178.644 176.094 -0.154 0.000 1.043 112 V CA 2.747 64.897 62.300 -0.250 0.000 1.014 112 V CB -1.154 30.488 31.823 -0.301 0.000 0.645 112 V HN 0.631 nan 8.190 nan 0.000 0.447 113 N N 0.234 118.898 118.700 -0.060 0.000 2.104 113 N HA -0.161 4.582 4.740 0.004 0.000 0.190 113 N C 1.749 177.256 175.510 -0.006 0.000 1.024 113 N CA 1.581 54.650 53.050 0.031 0.000 0.853 113 N CB -0.386 38.232 38.487 0.218 0.000 1.008 113 N HN 0.442 nan 8.380 nan 0.000 0.424 114 A N 0.536 123.330 122.820 -0.042 0.000 1.917 114 A HA -0.182 4.141 4.320 0.004 0.000 0.219 114 A C 1.922 179.440 177.584 -0.110 0.000 1.182 114 A CA 1.695 53.689 52.037 -0.073 0.000 0.633 114 A CB -0.606 18.332 19.000 -0.103 0.000 0.819 114 A HN 0.388 nan 8.150 nan 0.000 0.448 115 N N -0.333 118.259 118.700 -0.180 0.000 2.354 115 N HA -0.092 4.651 4.740 0.004 0.000 0.179 115 N C 1.671 177.144 175.510 -0.061 0.000 1.021 115 N CA 1.300 54.224 53.050 -0.209 0.000 0.887 115 N CB -0.765 37.504 38.487 -0.363 0.000 0.974 115 N HN 0.564 nan 8.380 nan 0.000 0.437 116 C N 1.500 120.779 119.300 -0.034 0.000 2.413 116 C HA -0.092 4.371 4.460 0.004 0.000 0.277 116 C C 2.541 177.587 174.990 0.093 0.000 1.228 116 C CA 0.561 59.615 59.018 0.061 0.000 1.731 116 C CB -0.785 26.980 27.740 0.041 0.000 2.042 116 C HN 0.490 nan 8.230 nan 0.000 0.468 117 K N 1.360 121.786 120.400 0.043 0.000 2.063 117 K HA -0.143 4.179 4.320 0.004 0.000 0.208 117 K C 2.278 178.896 176.600 0.030 0.000 1.048 117 K CA 1.646 57.958 56.287 0.042 0.000 0.928 117 K CB -0.414 32.098 32.500 0.019 0.000 0.713 117 K HN 0.504 nan 8.250 nan 0.000 0.442 118 A N 0.676 123.507 122.820 0.018 0.000 1.948 118 A HA -0.212 4.111 4.320 0.004 0.000 0.220 118 A C 2.151 179.735 177.584 -0.000 0.000 1.177 118 A CA 1.728 53.790 52.037 0.042 0.000 0.636 118 A CB -0.663 18.415 19.000 0.129 0.000 0.815 118 A HN 0.465 nan 8.150 nan 0.000 0.449 119 C N -2.380 116.878 119.300 -0.070 0.000 3.019 119 C HA 0.273 4.735 4.460 0.004 0.000 0.295 119 C C 0.943 175.665 174.990 -0.447 0.000 1.256 119 C CA -0.261 58.597 59.018 -0.266 0.000 1.706 119 C CB -0.728 26.790 27.740 -0.370 0.000 2.153 119 C HN 0.639 nan 8.230 nan 0.000 0.618 120 H N -0.090 118.989 119.070 0.015 0.000 2.587 120 H HA 0.173 4.731 4.556 0.004 0.000 0.245 120 H C 1.162 176.492 175.328 0.004 0.000 1.238 120 H CA 0.050 56.099 56.048 0.002 0.000 0.963 120 H CB 0.066 29.819 29.762 -0.015 0.000 1.904 120 H HN 0.211 nan 8.280 nan 0.000 0.584 121 T N 0.932 115.526 114.554 0.066 0.000 2.701 121 T HA -0.097 4.255 4.350 0.004 0.000 0.263 121 T C 2.250 176.979 174.700 0.047 0.000 1.040 121 T CA 0.839 62.968 62.100 0.048 0.000 1.147 121 T CB 0.144 69.025 68.868 0.023 0.000 0.865 121 T HN 0.176 nan 8.240 nan 0.000 0.426 122 M N 1.304 120.927 119.600 0.039 0.000 2.213 122 M HA -0.038 4.444 4.480 0.004 0.000 0.263 122 M C 2.415 178.739 176.300 0.040 0.000 1.062 122 M CA 1.319 56.638 55.300 0.032 0.000 1.105 122 M CB -1.799 30.815 32.600 0.022 0.000 1.385 122 M HN 0.203 nan 8.290 nan 0.000 0.417 123 T N 0.867 115.457 114.554 0.060 0.000 2.881 123 T HA -0.062 4.290 4.350 0.004 0.000 0.270 123 T C 1.489 176.216 174.700 0.046 0.000 1.068 123 T CA 1.026 63.159 62.100 0.055 0.000 1.131 123 T CB -0.115 68.794 68.868 0.069 0.000 0.871 123 T HN 0.403 nan 8.240 nan 0.000 0.479 124 N N 0.963 119.692 118.700 0.049 0.000 2.203 124 N HA 0.081 4.824 4.740 0.004 0.000 0.207 124 N C 1.682 177.210 175.510 0.031 0.000 1.130 124 N CA 0.190 53.265 53.050 0.042 0.000 0.861 124 N CB 0.756 39.274 38.487 0.051 0.000 1.005 124 N HN 0.311 nan 8.380 nan 0.000 0.507 125 V N -0.653 119.277 119.914 0.027 0.000 2.828 125 V HA -0.080 4.042 4.120 0.004 0.000 0.260 125 V C 1.176 177.279 176.094 0.015 0.000 1.101 125 V CA 1.431 63.743 62.300 0.019 0.000 1.123 125 V CB -0.386 31.446 31.823 0.016 0.000 0.704 125 V HN 0.189 nan 8.190 nan 0.000 0.493 126 E N -0.452 119.757 120.200 0.015 0.000 2.624 126 E HA 0.458 4.810 4.350 0.004 0.000 0.210 126 E C -0.724 175.882 176.600 0.011 0.000 0.997 126 E CA -0.008 56.399 56.400 0.011 0.000 0.999 126 E CB 1.682 31.388 29.700 0.011 0.000 1.040 126 E HN 0.430 nan 8.360 nan 0.000 0.469 127 V N 1.088 121.010 119.914 0.012 0.000 2.752 127 V HA 0.269 4.391 4.120 0.004 0.000 0.302 127 V C -0.523 175.577 176.094 0.011 0.000 1.133 127 V CA -0.599 61.708 62.300 0.012 0.000 0.919 127 V CB 1.844 33.676 31.823 0.016 0.000 1.026 127 V HN 0.195 nan 8.190 nan 0.000 0.429 128 A N 3.270 126.093 122.820 0.006 0.000 2.958 128 A HA 0.247 4.570 4.320 0.004 0.000 0.247 128 A C 1.555 179.141 177.584 0.003 0.000 1.679 128 A CA 0.565 52.603 52.037 0.002 0.000 1.345 128 A CB -0.575 18.424 19.000 -0.002 0.000 1.013 128 A HN 1.150 nan 8.150 nan 0.000 0.641 129 S N -0.545 115.162 115.700 0.011 0.000 2.474 129 S HA -0.110 4.363 4.470 0.004 0.000 0.235 129 S C 1.582 176.188 174.600 0.010 0.000 0.997 129 S CA 1.043 59.252 58.200 0.016 0.000 0.949 129 S CB -0.423 62.798 63.200 0.034 0.000 0.766 129 S HN 0.638 nan 8.310 nan 0.000 0.517 130 M N 0.777 120.379 119.600 0.003 0.000 2.492 130 M HA 0.102 4.585 4.480 0.004 0.000 0.262 130 M C 1.566 177.848 176.300 -0.029 0.000 1.090 130 M CA 0.869 56.163 55.300 -0.009 0.000 1.110 130 M CB 0.084 32.679 32.600 -0.008 0.000 1.407 130 M HN 0.263 nan 8.290 nan 0.000 0.470 131 E N -0.472 119.713 120.200 -0.024 0.000 2.389 131 E HA 0.123 4.476 4.350 0.004 0.000 0.199 131 E C 1.839 178.420 176.600 -0.032 0.000 0.978 131 E CA 0.577 56.958 56.400 -0.031 0.000 0.912 131 E CB 0.012 29.698 29.700 -0.022 0.000 0.907 131 E HN 0.398 nan 8.360 nan 0.000 0.494 132 A N 2.501 125.307 122.820 -0.024 0.000 1.827 132 A HA -0.117 4.206 4.320 0.004 0.000 0.215 132 A C 1.202 178.769 177.584 -0.029 0.000 1.212 132 A CA 1.169 53.193 52.037 -0.021 0.000 0.624 132 A CB -0.094 18.897 19.000 -0.014 0.000 0.853 132 A HN -0.040 nan 8.150 nan 0.000 0.450 133 K N -0.760 119.623 120.400 -0.028 0.000 2.156 133 K HA 0.324 4.646 4.320 0.004 0.000 0.250 133 K C 0.456 177.007 176.600 -0.082 0.000 0.955 133 K CA -0.591 55.677 56.287 -0.032 0.000 0.855 133 K CB 1.503 34.004 32.500 0.001 0.000 1.101 133 K HN 0.352 nan 8.250 nan 0.000 0.434 134 K N 0.582 120.892 120.400 -0.150 0.000 2.063 134 K HA -0.112 4.210 4.320 0.004 0.000 0.208 134 K C -0.187 176.092 176.600 -0.535 0.000 1.048 134 K CA 1.682 57.727 56.287 -0.404 0.000 0.928 134 K CB 0.140 32.300 32.500 -0.568 0.000 0.713 134 K HN 0.447 nan 8.250 nan 0.000 0.442 135 Y N -1.862 118.441 120.300 0.005 0.000 2.499 135 Y HA 0.159 4.712 4.550 0.004 0.000 0.347 135 Y C 1.264 177.176 175.900 0.021 0.000 0.987 135 Y CA -1.518 56.587 58.100 0.007 0.000 1.044 135 Y CB 1.313 39.775 38.460 0.004 0.000 1.245 135 Y HN -0.072 nan 8.280 nan 0.000 0.461 136 C N -0.438 118.977 119.300 0.192 0.000 2.391 136 C HA -0.233 4.229 4.460 0.004 0.000 0.276 136 C C 2.502 177.607 174.990 0.192 0.000 1.217 136 C CA 2.099 61.221 59.018 0.174 0.000 1.766 136 C CB -1.433 26.393 27.740 0.143 0.000 2.046 136 C HN 1.042 nan 8.230 nan 0.000 0.475 137 T N -1.475 113.173 114.554 0.157 0.000 3.113 137 T HA -0.091 4.262 4.350 0.004 0.000 0.263 137 T C 0.872 175.626 174.700 0.090 0.000 1.143 137 T CA 1.295 63.463 62.100 0.113 0.000 1.090 137 T CB -0.448 68.445 68.868 0.041 0.000 0.922 137 T HN 0.480 nan 8.240 nan 0.000 0.521 138 D N 0.168 120.633 120.400 0.109 0.000 2.348 138 D HA 0.075 4.717 4.640 0.004 0.000 0.216 138 D C 1.605 177.910 176.300 0.009 0.000 0.970 138 D CA 0.336 54.378 54.000 0.071 0.000 0.889 138 D CB -0.024 40.829 40.800 0.089 0.000 0.912 138 D HN 0.508 nan 8.370 nan 0.000 0.524 139 C N -0.684 118.599 119.300 -0.028 0.000 2.341 139 C HA 0.066 4.528 4.460 0.004 0.000 0.372 139 C C 1.188 176.053 174.990 -0.208 0.000 1.430 139 C CA -0.238 58.685 59.018 -0.159 0.000 2.316 139 C CB -0.289 27.281 27.740 -0.284 0.000 2.416 139 C HN 0.341 nan 8.230 nan 0.000 0.583 140 H N 1.834 120.905 119.070 0.002 0.000 2.970 140 H HA 0.151 4.710 4.556 0.004 0.000 0.226 140 H C 1.219 176.546 175.328 -0.002 0.000 1.909 140 H CA 0.195 56.240 56.048 -0.006 0.000 1.388 140 H CB -0.119 29.632 29.762 -0.019 0.000 1.773 140 H HN 0.455 nan 8.280 nan 0.000 0.559 141 R N 0.675 121.207 120.500 0.054 0.000 2.096 141 R HA -0.098 4.245 4.340 0.004 0.000 0.235 141 R C 1.609 177.935 176.300 0.044 0.000 1.127 141 R CA 0.915 57.039 56.100 0.040 0.000 0.968 141 R CB 0.211 30.523 30.300 0.020 0.000 0.861 141 R HN 0.364 nan 8.270 nan 0.000 0.440 142 N N -0.058 118.673 118.700 0.051 0.000 2.494 142 N HA -0.058 4.684 4.740 0.004 0.000 0.182 142 N C 1.392 176.922 175.510 0.034 0.000 1.076 142 N CA 0.575 53.653 53.050 0.046 0.000 0.908 142 N CB 0.272 38.786 38.487 0.046 0.000 0.967 142 N HN 0.042 nan 8.380 nan 0.000 0.449 143 V N 0.922 120.858 119.914 0.035 0.000 2.594 143 V HA -0.154 3.969 4.120 0.004 0.000 0.253 143 V C 1.576 177.596 176.094 -0.124 0.000 1.069 143 V CA 1.022 63.310 62.300 -0.020 0.000 1.082 143 V CB -0.483 31.327 31.823 -0.022 0.000 0.680 143 V HN 0.348 nan 8.190 nan 0.000 0.469 144 Q N 0.619 120.386 119.800 -0.054 0.000 3.159 144 Q HA -0.031 4.311 4.340 0.004 0.000 0.280 144 Q C -0.101 175.939 176.000 0.067 0.000 1.403 144 Q CA -0.128 55.664 55.803 -0.018 0.000 0.957 144 Q CB -0.783 27.976 28.738 0.035 0.000 1.729 144 Q HN 0.691 nan 8.270 nan 0.000 0.551 145 H N 1.661 120.767 119.070 0.060 0.000 2.655 145 H HA -0.240 4.318 4.556 0.004 0.000 0.313 145 H C 0.185 175.543 175.328 0.050 0.000 1.141 145 H CA 1.190 57.276 56.048 0.065 0.000 1.138 145 H CB -1.531 28.264 29.762 0.055 0.000 1.446 145 H HN 0.796 nan 8.280 nan 0.000 0.415 146 M N -1.220 118.441 119.600 0.101 0.000 2.302 146 M HA -0.323 4.160 4.480 0.004 0.000 0.200 146 M C 1.768 178.110 176.300 0.070 0.000 0.366 146 M CA 1.600 56.945 55.300 0.076 0.000 0.440 146 M CB -0.530 32.114 32.600 0.072 0.000 1.475 146 M HN 0.610 nan 8.290 nan 0.000 0.905 147 R N -1.043 119.500 120.500 0.072 0.000 2.200 147 R HA -0.143 4.199 4.340 0.004 0.000 0.234 147 R C 1.434 177.758 176.300 0.040 0.000 1.127 147 R CA 1.598 57.732 56.100 0.058 0.000 0.989 147 R CB -0.191 30.142 30.300 0.055 0.000 0.869 147 R HN 0.447 nan 8.270 nan 0.000 0.459 148 M N 1.166 120.787 119.600 0.036 0.000 2.447 148 M HA 0.125 4.608 4.480 0.004 0.000 0.264 148 M C 0.423 176.738 176.300 0.024 0.000 1.095 148 M CA 0.749 56.065 55.300 0.026 0.000 1.125 148 M CB -0.266 32.348 32.600 0.022 0.000 1.389 148 M HN 0.047 nan 8.290 nan 0.000 0.459 149 K N 0.893 121.310 120.400 0.028 0.000 2.258 149 K HA 0.205 4.528 4.320 0.004 0.000 0.264 149 K C -2.210 174.403 176.600 0.022 0.000 1.007 149 K CA -1.563 54.739 56.287 0.025 0.000 0.941 149 K CB -0.126 32.392 32.500 0.028 0.000 0.966 149 K HN -0.046 nan 8.250 nan 0.000 0.480 150 P HA -0.085 nan 4.420 nan 0.000 0.266 150 P C 0.872 178.181 177.300 0.016 0.000 1.193 150 P CA -0.047 63.062 63.100 0.015 0.000 0.770 150 P CB 0.372 32.080 31.700 0.012 0.000 0.836 151 I N 1.722 122.301 120.570 0.014 0.000 2.185 151 I HA -0.273 3.899 4.170 0.004 0.000 0.246 151 I C 2.048 178.173 176.117 0.013 0.000 1.088 151 I CA 2.547 63.855 61.300 0.013 0.000 1.347 151 I CB -1.554 36.452 38.000 0.010 0.000 1.041 151 I HN 0.431 nan 8.210 nan 0.000 0.415 152 S N 0.088 115.795 115.700 0.012 0.000 2.507 152 S HA -0.112 4.361 4.470 0.004 0.000 0.235 152 S C 1.686 176.294 174.600 0.014 0.000 0.988 152 S CA 1.280 59.487 58.200 0.011 0.000 0.944 152 S CB -0.873 62.332 63.200 0.009 0.000 0.762 152 S HN 0.622 nan 8.310 nan 0.000 0.526 153 T N -1.516 113.048 114.554 0.017 0.000 3.107 153 T HA 0.349 4.702 4.350 0.004 0.000 0.249 153 T C 1.368 176.083 174.700 0.025 0.000 1.096 153 T CA -0.331 61.781 62.100 0.020 0.000 1.012 153 T CB -0.074 68.807 68.868 0.021 0.000 0.977 153 T HN 0.520 nan 8.240 nan 0.000 0.527 154 R N -0.438 120.077 120.500 0.024 0.000 2.573 154 R HA 0.416 4.759 4.340 0.004 0.000 0.224 154 R C 0.060 176.371 176.300 0.019 0.000 0.904 154 R CA -0.102 56.014 56.100 0.027 0.000 0.995 154 R CB 0.935 31.253 30.300 0.031 0.000 1.430 154 R HN 0.342 nan 8.270 nan 0.000 0.631 155 E N 0.988 121.197 120.200 0.014 0.000 2.343 155 E HA 0.361 4.714 4.350 0.004 0.000 0.278 155 E C -1.336 175.270 176.600 0.009 0.000 0.910 155 E CA -0.747 55.659 56.400 0.010 0.000 0.757 155 E CB 2.517 32.221 29.700 0.006 0.000 1.218 155 E HN -0.018 nan 8.360 nan 0.000 0.435 156 V N -0.340 119.580 119.914 0.009 0.000 3.119 156 V HA 0.972 5.094 4.120 0.004 0.000 0.311 156 V C -0.060 176.038 176.094 0.007 0.000 1.259 156 V CA -0.653 61.651 62.300 0.007 0.000 1.067 156 V CB 1.064 32.890 31.823 0.005 0.000 1.123 156 V HN 0.784 nan 8.190 nan 0.000 0.463 157 A N -0.061 122.761 122.820 0.002 0.000 2.280 157 A HA 0.551 4.873 4.320 0.004 0.000 0.268 157 A C -0.102 177.479 177.584 -0.005 0.000 1.111 157 A CA -0.302 51.735 52.037 0.001 0.000 0.814 157 A CB -0.170 18.827 19.000 -0.004 0.000 1.093 157 A HN 0.946 nan 8.150 nan 0.000 0.498 158 D N 0.202 120.595 120.400 -0.012 0.000 2.294 158 D HA 0.332 4.975 4.640 0.004 0.000 0.250 158 D C 0.074 176.331 176.300 -0.071 0.000 1.058 158 D CA -0.059 53.913 54.000 -0.048 0.000 0.950 158 D CB 0.872 41.639 40.800 -0.055 0.000 1.158 158 D HN 0.520 nan 8.370 nan 0.000 0.453 159 E N 0.000 120.132 120.200 -0.113 0.000 2.725 159 E HA 0.000 4.353 4.350 0.004 0.000 0.291 159 E CA 0.000 56.345 56.400 -0.091 0.000 0.976 159 E CB 0.000 29.651 29.700 -0.082 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440