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 2j7a_1_I DATA FIRST_RESID 14 DATA SEQUENCE KLVLGGATLG VVALATVAFG MKYTDQRPFC TSCHIMNPVG VTHKLSGHAN DATA SEQUENCE ISCNDCHAPH NLLAKLPFKA IAGARDVYMN TLGHPGDLIL AGMETKEVVN DATA SEQUENCE ANCKACHTMT NVEVASMEAK KYCTDCHRNV QHMRMKPIST REVAD 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 56.285 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 1.782 123.003 121.223 -0.002 0.000 2.477 15 L HA 0.180 4.520 4.340 -0.000 0.000 0.220 15 L C 1.700 178.569 176.870 -0.002 0.000 1.106 15 L CA 0.269 55.108 54.840 -0.002 0.000 0.851 15 L CB 0.532 42.590 42.059 -0.001 0.000 0.994 15 L HN 0.046 nan 8.230 nan 0.000 0.462 16 V N -0.728 119.185 119.914 -0.002 0.000 3.263 16 V HA -0.022 4.098 4.120 -0.000 0.000 0.248 16 V C 1.966 178.058 176.094 -0.002 0.000 1.145 16 V CA 0.513 62.812 62.300 -0.002 0.000 1.107 16 V CB 0.487 32.309 31.823 -0.001 0.000 0.797 16 V HN 0.285 nan 8.190 nan 0.000 0.467 17 L N 0.608 121.830 121.223 -0.002 0.000 2.478 17 L HA 0.119 4.459 4.340 -0.000 0.000 0.223 17 L C 2.213 179.081 176.870 -0.004 0.000 1.140 17 L CA 1.322 56.160 54.840 -0.003 0.000 0.842 17 L CB -0.395 41.662 42.059 -0.003 0.000 0.953 17 L HN 0.460 nan 8.230 nan 0.000 0.452 18 G N -1.236 107.562 108.800 -0.003 0.000 2.762 18 G HA2 0.018 3.978 3.960 -0.000 0.000 0.209 18 G HA3 0.018 3.978 3.960 -0.000 0.000 0.209 18 G C 1.474 176.372 174.900 -0.004 0.000 1.134 18 G CA 0.547 45.645 45.100 -0.004 0.000 0.781 18 G HN 0.380 nan 8.290 nan 0.000 0.528 19 G N 0.860 109.658 108.800 -0.003 0.000 2.494 19 G HA2 0.238 4.198 3.960 -0.000 0.000 0.216 19 G HA3 0.238 4.198 3.960 -0.000 0.000 0.216 19 G C 1.788 176.687 174.900 -0.002 0.000 1.140 19 G CA 1.281 46.380 45.100 -0.002 0.000 0.801 19 G HN 0.493 nan 8.290 nan 0.000 0.536 20 A N -0.038 122.780 122.820 -0.002 0.000 1.970 20 A HA 0.081 4.401 4.320 -0.000 0.000 0.216 20 A C 2.351 179.933 177.584 -0.003 0.000 1.170 20 A CA 2.071 54.106 52.037 -0.002 0.000 0.645 20 A CB -0.718 18.281 19.000 -0.002 0.000 0.816 20 A HN 0.266 nan 8.150 nan 0.000 0.447 21 T N -0.762 113.790 114.554 -0.004 0.000 3.007 21 T HA -0.033 4.317 4.350 -0.000 0.000 0.270 21 T C 1.651 176.347 174.700 -0.007 0.000 1.107 21 T CA 1.333 63.429 62.100 -0.006 0.000 1.118 21 T CB -0.449 68.414 68.868 -0.008 0.000 0.889 21 T HN 0.316 nan 8.240 nan 0.000 0.506 22 L N 0.446 121.666 121.223 -0.005 0.000 2.068 22 L HA 0.328 4.668 4.340 -0.000 0.000 0.204 22 L C 2.610 179.478 176.870 -0.003 0.000 1.076 22 L CA 1.878 56.715 54.840 -0.005 0.000 0.753 22 L CB -0.981 41.076 42.059 -0.003 0.000 0.910 22 L HN 0.262 nan 8.230 nan 0.000 0.439 23 G N -0.620 108.179 108.800 -0.001 0.000 2.442 23 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 23 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 23 G C 1.354 176.255 174.900 0.001 0.000 1.141 23 G CA 1.171 46.271 45.100 0.001 0.000 0.763 23 G HN 0.478 nan 8.290 nan 0.000 0.554 24 V N -2.035 117.878 119.914 -0.001 0.000 3.620 24 V HA 0.379 4.499 4.120 -0.000 0.000 0.286 24 V C 1.655 177.747 176.094 -0.004 0.000 1.288 24 V CA 0.493 62.793 62.300 -0.001 0.000 1.178 24 V CB 0.413 32.234 31.823 -0.003 0.000 0.986 24 V HN 0.075 nan 8.190 nan 0.000 0.431 25 V N -0.262 119.649 119.914 -0.005 0.000 3.484 25 V HA 0.412 4.532 4.120 -0.000 0.000 0.252 25 V C 2.554 178.646 176.094 -0.003 0.000 1.282 25 V CA 1.217 63.511 62.300 -0.010 0.000 1.104 25 V CB 0.768 32.581 31.823 -0.017 0.000 0.868 25 V HN 0.543 nan 8.190 nan 0.000 0.457 26 A N -0.420 122.401 122.820 0.002 0.000 1.970 26 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 26 A C 1.911 179.503 177.584 0.015 0.000 1.170 26 A CA 1.506 53.547 52.037 0.007 0.000 0.645 26 A CB -0.182 18.821 19.000 0.005 0.000 0.816 26 A HN 0.417 nan 8.150 nan 0.000 0.447 27 L N -1.003 120.228 121.223 0.014 0.000 2.249 27 L HA 0.293 4.633 4.340 -0.000 0.000 0.207 27 L C 2.483 179.371 176.870 0.031 0.000 1.090 27 L CA 1.561 56.413 54.840 0.020 0.000 0.802 27 L CB -0.454 41.614 42.059 0.015 0.000 0.947 27 L HN 0.267 nan 8.230 nan 0.000 0.453 28 A N -1.585 121.251 122.820 0.026 0.000 2.015 28 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 28 A C 2.175 179.799 177.584 0.066 0.000 1.163 28 A CA 2.057 54.116 52.037 0.036 0.000 0.646 28 A CB -0.828 18.177 19.000 0.008 0.000 0.806 28 A HN 0.453 nan 8.150 nan 0.000 0.448 29 T N -1.080 113.506 114.554 0.053 0.000 2.976 29 T HA -0.005 4.345 4.350 -0.000 0.000 0.257 29 T C 1.828 176.600 174.700 0.121 0.000 1.051 29 T CA 1.145 63.297 62.100 0.086 0.000 1.141 29 T CB -0.112 68.777 68.868 0.035 0.000 0.881 29 T HN 0.109 nan 8.240 nan 0.000 0.461 30 V N 1.778 121.733 119.914 0.069 0.000 2.427 30 V HA -0.110 4.010 4.120 -0.000 0.000 0.248 30 V C 2.799 178.922 176.094 0.049 0.000 1.051 30 V CA 1.688 64.017 62.300 0.048 0.000 1.048 30 V CB -0.916 30.924 31.823 0.027 0.000 0.666 30 V HN 0.506 nan 8.190 nan 0.000 0.456 31 A N -0.734 122.126 122.820 0.067 0.000 1.930 31 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 31 A C 2.079 179.717 177.584 0.090 0.000 1.175 31 A CA 1.781 53.855 52.037 0.063 0.000 0.627 31 A CB -0.611 18.426 19.000 0.062 0.000 0.815 31 A HN 0.576 nan 8.150 nan 0.000 0.443 32 F N 0.997 120.945 119.950 -0.003 0.000 2.206 32 F HA 0.086 4.613 4.527 -0.000 0.000 0.298 32 F C 2.171 177.979 175.800 0.015 0.000 1.090 32 F CA 1.414 59.418 58.000 0.007 0.000 1.323 32 F CB -0.482 38.512 39.000 -0.010 0.000 1.028 32 F HN 0.185 nan 8.300 nan 0.000 0.492 33 G N 0.573 109.348 108.800 -0.041 0.000 2.422 33 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 33 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 33 G C 1.602 176.395 174.900 -0.178 0.000 1.140 33 G CA 0.716 45.728 45.100 -0.146 0.000 0.775 33 G HN 0.303 nan 8.290 nan 0.000 0.545 34 M N -0.050 119.482 119.600 -0.113 0.000 2.229 34 M HA 0.036 4.516 4.480 -0.000 0.000 0.264 34 M C 2.376 178.603 176.300 -0.122 0.000 1.063 34 M CA 1.211 56.452 55.300 -0.100 0.000 1.114 34 M CB -0.235 32.339 32.600 -0.044 0.000 1.387 34 M HN 0.254 nan 8.290 nan 0.000 0.420 35 K N -0.596 119.718 120.400 -0.144 0.000 2.098 35 K HA -0.133 4.187 4.320 -0.000 0.000 0.203 35 K C 1.849 178.337 176.600 -0.186 0.000 1.051 35 K CA 1.002 57.207 56.287 -0.136 0.000 0.957 35 K CB -0.421 32.015 32.500 -0.108 0.000 0.738 35 K HN 0.143 nan 8.250 nan 0.000 0.447 36 Y N 0.791 120.823 120.300 -0.446 0.000 2.207 36 Y HA -0.205 4.345 4.550 -0.000 0.000 0.287 36 Y C 1.767 177.460 175.900 -0.345 0.000 1.156 36 Y CA 1.964 59.807 58.100 -0.429 0.000 1.182 36 Y CB -0.106 37.976 38.460 -0.630 0.000 0.979 36 Y HN 0.044 nan 8.280 nan 0.000 0.521 37 T N -0.163 114.170 114.554 -0.369 0.000 3.160 37 T HA -0.070 4.280 4.350 -0.000 0.000 0.257 37 T C 0.706 175.230 174.700 -0.293 0.000 1.147 37 T CA 0.973 62.633 62.100 -0.734 0.000 1.064 37 T CB -0.222 68.231 68.868 -0.691 0.000 0.949 37 T HN 0.329 nan 8.240 nan 0.000 0.526 38 D N 0.603 120.915 120.400 -0.147 0.000 2.360 38 D HA 0.149 4.789 4.640 -0.000 0.000 0.210 38 D C 0.772 177.070 176.300 -0.003 0.000 1.047 38 D CA 0.330 54.313 54.000 -0.028 0.000 0.854 38 D CB 0.438 41.217 40.800 -0.034 0.000 0.936 38 D HN 0.423 nan 8.370 nan 0.000 0.514 39 Q N -0.048 119.723 119.800 -0.048 0.000 2.248 39 Q HA 0.334 4.674 4.340 -0.000 0.000 0.263 39 Q C 1.123 177.110 176.000 -0.021 0.000 1.007 39 Q CA -0.668 55.097 55.803 -0.063 0.000 0.877 39 Q CB 2.469 31.105 28.738 -0.169 0.000 1.315 39 Q HN -0.157 nan 8.270 nan 0.000 0.454 40 R N 1.582 122.079 120.500 -0.005 0.000 2.096 40 R HA -0.158 4.182 4.340 -0.000 0.000 0.240 40 R C -1.040 175.251 176.300 -0.016 0.000 1.139 40 R CA 2.002 58.111 56.100 0.014 0.000 0.952 40 R CB -0.997 29.376 30.300 0.122 0.000 0.854 40 R HN 0.475 nan 8.270 nan 0.000 0.436 41 P HA -0.133 nan 4.420 nan 0.000 0.218 41 P C 0.983 178.264 177.300 -0.033 0.000 1.149 41 P CA 1.021 64.099 63.100 -0.037 0.000 0.817 41 P CB -0.236 31.434 31.700 -0.050 0.000 0.785 42 F N 0.226 120.052 119.950 -0.206 0.000 2.060 42 F HA -0.201 4.326 4.527 -0.000 0.000 0.295 42 F C 2.047 177.801 175.800 -0.076 0.000 1.120 42 F CA 1.429 59.352 58.000 -0.130 0.000 1.205 42 F CB -1.102 37.789 39.000 -0.181 0.000 0.986 42 F HN -0.101 nan 8.300 nan 0.000 0.470 43 C N 0.619 119.770 119.300 -0.249 0.000 2.398 43 C HA -0.224 4.236 4.460 -0.000 0.000 0.276 43 C C 2.677 177.484 174.990 -0.304 0.000 1.222 43 C CA 1.956 60.779 59.018 -0.324 0.000 1.746 43 C CB -1.868 25.798 27.740 -0.122 0.000 2.039 43 C HN 0.713 nan 8.230 nan 0.000 0.470 44 T N -0.467 113.975 114.554 -0.188 0.000 3.194 44 T HA -0.011 4.339 4.350 -0.000 0.000 0.251 44 T C 1.396 176.018 174.700 -0.130 0.000 1.132 44 T CA 1.053 63.074 62.100 -0.131 0.000 1.028 44 T CB -0.423 68.412 68.868 -0.055 0.000 0.976 44 T HN 0.663 nan 8.240 nan 0.000 0.535 45 S N -0.250 115.328 115.700 -0.203 0.000 2.481 45 S HA 0.060 4.530 4.470 -0.000 0.000 0.231 45 S C 0.856 175.376 174.600 -0.134 0.000 0.996 45 S CA -0.479 57.633 58.200 -0.147 0.000 0.942 45 S CB -0.927 62.178 63.200 -0.159 0.000 0.768 45 S HN 0.600 nan 8.310 nan 0.000 0.520 46 C N 4.176 123.361 119.300 -0.192 0.000 2.325 46 C HA 0.408 4.868 4.460 -0.000 0.000 0.347 46 C C 1.939 176.832 174.990 -0.162 0.000 1.263 46 C CA -0.692 58.215 59.018 -0.185 0.000 1.806 46 C CB -0.228 27.366 27.740 -0.244 0.000 2.405 46 C HN 0.682 nan 8.230 nan 0.000 0.537 47 H N 1.813 120.835 119.070 -0.080 0.000 2.489 47 H HA -0.108 4.448 4.556 -0.000 0.000 0.295 47 H C 1.764 177.054 175.328 -0.064 0.000 1.082 47 H CA 1.484 57.494 56.048 -0.062 0.000 1.295 47 H CB 0.027 29.761 29.762 -0.047 0.000 1.380 47 H HN 0.763 nan 8.280 nan 0.000 0.548 48 I N 0.569 120.874 120.570 -0.442 0.000 2.614 48 I HA -0.169 4.001 4.170 -0.000 0.000 0.258 48 I C 1.378 177.397 176.117 -0.163 0.000 1.189 48 I CA 0.556 61.688 61.300 -0.280 0.000 1.462 48 I CB 0.063 37.858 38.000 -0.342 0.000 1.092 48 I HN 0.167 nan 8.210 nan 0.000 0.442 49 M N -0.212 119.291 119.600 -0.163 0.000 2.495 49 M HA 0.056 4.536 4.480 -0.000 0.000 0.237 49 M C 1.281 177.524 176.300 -0.095 0.000 1.131 49 M CA 0.355 55.566 55.300 -0.148 0.000 1.032 49 M CB -0.921 31.573 32.600 -0.178 0.000 1.513 49 M HN 0.184 nan 8.290 nan 0.000 0.488 50 N N 1.431 120.100 118.700 -0.051 0.000 2.120 50 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 50 N C -0.974 174.533 175.510 -0.004 0.000 1.024 50 N CA 1.330 54.373 53.050 -0.012 0.000 0.852 50 N CB -1.408 37.091 38.487 0.020 0.000 1.003 50 N HN 0.224 nan 8.380 nan 0.000 0.424 51 P HA -0.093 nan 4.420 nan 0.000 0.216 51 P C 1.783 179.082 177.300 -0.002 0.000 1.153 51 P CA 1.021 64.119 63.100 -0.004 0.000 0.848 51 P CB -0.090 31.599 31.700 -0.019 0.000 0.787 52 V N -2.661 117.197 119.914 -0.093 0.000 2.515 52 V HA -0.075 4.045 4.120 -0.000 0.000 0.250 52 V C 2.246 178.396 176.094 0.093 0.000 1.058 52 V CA 2.154 64.355 62.300 -0.165 0.000 1.064 52 V CB -2.188 29.314 31.823 -0.535 0.000 0.675 52 V HN 0.088 nan 8.190 nan 0.000 0.461 53 G N 0.608 109.437 108.800 0.048 0.000 2.453 53 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 53 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 53 G C 1.590 176.580 174.900 0.150 0.000 1.201 53 G CA 1.510 46.674 45.100 0.107 0.000 0.784 53 G HN 0.417 nan 8.290 nan 0.000 0.545 54 V N 1.867 121.840 119.914 0.098 0.000 2.282 54 V HA -0.260 3.860 4.120 -0.000 0.000 0.249 54 V C 3.397 179.557 176.094 0.110 0.000 1.057 54 V CA 2.772 65.123 62.300 0.085 0.000 1.032 54 V CB -1.222 30.635 31.823 0.058 0.000 0.645 54 V HN 0.701 nan 8.190 nan 0.000 0.447 55 T N -2.109 112.539 114.554 0.158 0.000 2.821 55 T HA -0.281 4.069 4.350 -0.000 0.000 0.267 55 T C 1.809 176.624 174.700 0.192 0.000 1.046 55 T CA 1.783 63.990 62.100 0.179 0.000 1.139 55 T CB -0.589 68.425 68.868 0.243 0.000 0.871 55 T HN 0.625 nan 8.240 nan 0.000 0.454 56 H N 1.871 121.039 119.070 0.163 0.000 2.267 56 H HA 0.032 4.588 4.556 -0.000 0.000 0.297 56 H C 2.344 177.719 175.328 0.079 0.000 1.080 56 H CA 2.228 58.345 56.048 0.115 0.000 1.278 56 H CB -0.380 29.473 29.762 0.153 0.000 1.365 56 H HN 0.397 nan 8.280 nan 0.000 0.489 57 K N -0.626 119.763 120.400 -0.020 0.000 2.280 57 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 57 K C 1.353 177.913 176.600 -0.066 0.000 1.047 57 K CA 0.929 57.162 56.287 -0.089 0.000 0.942 57 K CB 0.030 32.533 32.500 0.005 0.000 0.739 57 K HN 0.220 nan 8.250 nan 0.000 0.457 58 L N 0.424 121.635 121.223 -0.020 0.000 2.509 58 L HA 0.063 4.403 4.340 -0.000 0.000 0.222 58 L C 0.908 177.765 176.870 -0.023 0.000 1.123 58 L CA 0.585 55.419 54.840 -0.010 0.000 0.856 58 L CB -0.035 42.035 42.059 0.018 0.000 0.985 58 L HN 0.111 nan 8.230 nan 0.000 0.456 59 S N -2.199 113.478 115.700 -0.039 0.000 2.730 59 S HA 0.491 4.961 4.470 -0.000 0.000 0.284 59 S C 1.414 175.967 174.600 -0.078 0.000 1.153 59 S CA -0.144 58.038 58.200 -0.029 0.000 0.995 59 S CB 1.120 64.336 63.200 0.027 0.000 1.058 59 S HN 0.127 nan 8.310 nan 0.000 0.552 60 G N -0.661 108.075 108.800 -0.107 0.000 2.501 60 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.220 60 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.220 60 G C 0.689 175.390 174.900 -0.331 0.000 1.114 60 G CA 0.674 45.637 45.100 -0.228 0.000 0.757 60 G HN 0.906 nan 8.290 nan 0.000 0.559 61 H N -0.599 118.440 119.070 -0.051 0.000 2.505 61 H HA 0.505 5.061 4.556 -0.000 0.000 0.289 61 H C 2.284 177.503 175.328 -0.182 0.000 1.052 61 H CA 0.106 56.137 56.048 -0.028 0.000 1.156 61 H CB 0.590 30.392 29.762 0.066 0.000 1.507 61 H HN 0.292 nan 8.280 nan 0.000 0.548 62 A N 1.152 123.832 122.820 -0.235 0.000 1.958 62 A HA -0.258 4.062 4.320 -0.000 0.000 0.221 62 A C 1.779 179.213 177.584 -0.250 0.000 1.178 62 A CA 1.939 53.722 52.037 -0.422 0.000 0.642 62 A CB -0.141 18.729 19.000 -0.216 0.000 0.816 62 A HN 0.365 nan 8.150 nan 0.000 0.453 63 N N -0.569 118.086 118.700 -0.076 0.000 2.235 63 N HA 0.216 4.956 4.740 -0.000 0.000 0.209 63 N C 0.104 175.652 175.510 0.063 0.000 1.122 63 N CA 0.256 53.306 53.050 -0.000 0.000 0.845 63 N CB 0.050 38.531 38.487 -0.009 0.000 1.004 63 N HN 0.783 nan 8.380 nan 0.000 0.499 64 I N -1.751 118.900 120.570 0.135 0.000 2.607 64 I HA 0.506 4.676 4.170 -0.000 0.000 0.305 64 I C 0.638 176.902 176.117 0.244 0.000 0.995 64 I CA -1.005 60.393 61.300 0.164 0.000 1.148 64 I CB 1.655 39.756 38.000 0.169 0.000 1.323 64 I HN -0.150 nan 8.210 nan 0.000 0.461 65 S N 3.102 118.884 115.700 0.138 0.000 2.600 65 S HA 0.157 4.627 4.470 -0.000 0.000 0.265 65 S C 1.145 175.761 174.600 0.026 0.000 1.325 65 S CA -0.566 57.691 58.200 0.096 0.000 1.002 65 S CB 1.135 64.356 63.200 0.035 0.000 0.921 65 S HN 0.901 nan 8.310 nan 0.000 0.554 66 C N 1.357 120.610 119.300 -0.079 0.000 2.385 66 C HA -0.094 4.366 4.460 -0.000 0.000 0.275 66 C C 2.543 177.591 174.990 0.096 0.000 1.207 66 C CA 0.994 59.968 59.018 -0.073 0.000 1.760 66 C CB -1.729 25.966 27.740 -0.075 0.000 2.051 66 C HN 0.900 nan 8.230 nan 0.000 0.467 67 N N 0.584 119.334 118.700 0.084 0.000 2.467 67 N HA -0.037 4.703 4.740 -0.000 0.000 0.184 67 N C 0.989 176.562 175.510 0.104 0.000 1.106 67 N CA 0.587 53.704 53.050 0.111 0.000 0.892 67 N CB -0.488 38.057 38.487 0.096 0.000 0.969 67 N HN 0.498 nan 8.380 nan 0.000 0.454 68 D N -0.665 119.796 120.400 0.102 0.000 2.265 68 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 68 D C 1.411 177.793 176.300 0.137 0.000 0.977 68 D CA 0.715 54.824 54.000 0.181 0.000 0.871 68 D CB 0.137 40.992 40.800 0.093 0.000 0.925 68 D HN 0.275 nan 8.370 nan 0.000 0.485 69 C N -1.113 118.177 119.300 -0.018 0.000 2.464 69 C HA 0.096 4.556 4.460 -0.000 0.000 0.348 69 C C 2.260 177.077 174.990 -0.289 0.000 1.367 69 C CA -0.234 58.665 59.018 -0.199 0.000 2.012 69 C CB -0.435 27.125 27.740 -0.300 0.000 2.434 69 C HN 0.423 nan 8.230 nan 0.000 0.536 70 H N 0.628 119.662 119.070 -0.059 0.000 2.529 70 H HA 0.304 4.860 4.556 -0.000 0.000 0.277 70 H C 0.845 176.096 175.328 -0.128 0.000 0.999 70 H CA 1.202 57.230 56.048 -0.032 0.000 1.256 70 H CB 0.172 29.964 29.762 0.050 0.000 1.402 70 H HN 0.464 nan 8.280 nan 0.000 0.566 71 A N 1.115 123.850 122.820 -0.143 0.000 2.423 71 A HA 0.539 4.859 4.320 -0.000 0.000 0.304 71 A C -2.542 174.775 177.584 -0.446 0.000 1.104 71 A CA -1.756 49.999 52.037 -0.469 0.000 0.757 71 A CB 1.375 20.315 19.000 -0.100 0.000 1.313 71 A HN -0.139 nan 8.150 nan 0.000 0.423 72 P HA 0.122 nan 4.420 nan 0.000 0.268 72 P C 0.047 177.288 177.300 -0.097 0.000 1.208 72 P CA 0.264 63.166 63.100 -0.329 0.000 0.777 72 P CB 0.375 31.924 31.700 -0.252 0.000 0.875 73 H N -0.237 118.763 119.070 -0.117 0.000 2.384 73 H HA 0.006 4.562 4.556 -0.000 0.000 0.300 73 H C 0.860 176.156 175.328 -0.055 0.000 1.057 73 H CA 0.602 56.603 56.048 -0.077 0.000 1.370 73 H CB -0.594 29.128 29.762 -0.068 0.000 1.417 73 H HN 0.440 nan 8.280 nan 0.000 0.527 74 N N 1.949 120.695 118.700 0.076 0.000 2.365 74 N HA -0.121 4.619 4.740 -0.000 0.000 0.265 74 N C 1.280 176.805 175.510 0.025 0.000 1.288 74 N CA -0.072 52.998 53.050 0.033 0.000 0.869 74 N CB 0.673 39.166 38.487 0.011 0.000 1.071 74 N HN 0.114 nan 8.380 nan 0.000 0.480 75 L N 5.733 126.969 121.223 0.022 0.000 2.083 75 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 75 L C 2.080 178.964 176.870 0.024 0.000 1.083 75 L CA 1.517 56.369 54.840 0.021 0.000 0.752 75 L CB -0.372 41.696 42.059 0.014 0.000 0.899 75 L HN 0.685 nan 8.230 nan 0.000 0.433 76 L N -1.147 120.089 121.223 0.021 0.000 2.141 76 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 76 L C 2.414 179.305 176.870 0.034 0.000 1.094 76 L CA 1.003 55.858 54.840 0.024 0.000 0.763 76 L CB -0.689 41.381 42.059 0.019 0.000 0.908 76 L HN 0.351 nan 8.230 nan 0.000 0.437 77 A N -0.587 122.251 122.820 0.031 0.000 2.030 77 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 77 A C 2.340 179.967 177.584 0.070 0.000 1.164 77 A CA 0.649 52.712 52.037 0.042 0.000 0.697 77 A CB -0.099 18.907 19.000 0.010 0.000 0.827 77 A HN 0.221 nan 8.150 nan 0.000 0.457 78 K N 0.037 120.466 120.400 0.049 0.000 2.031 78 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 78 K C 1.789 178.462 176.600 0.122 0.000 1.049 78 K CA 1.168 57.496 56.287 0.068 0.000 0.939 78 K CB -0.316 32.209 32.500 0.040 0.000 0.717 78 K HN 0.421 nan 8.250 nan 0.000 0.438 79 L N 1.211 122.483 121.223 0.081 0.000 1.971 79 L HA -0.180 4.160 4.340 -0.000 0.000 0.215 79 L C -0.731 176.190 176.870 0.084 0.000 1.072 79 L CA 1.523 56.405 54.840 0.069 0.000 0.758 79 L CB -1.464 40.620 42.059 0.043 0.000 0.889 79 L HN 0.253 nan 8.230 nan 0.000 0.433 80 P HA -0.256 nan 4.420 nan 0.000 0.215 80 P C 1.692 179.051 177.300 0.098 0.000 1.157 80 P CA 1.666 64.811 63.100 0.075 0.000 0.874 80 P CB -0.198 31.544 31.700 0.070 0.000 0.790 81 F N 1.669 121.625 119.950 0.009 0.000 2.069 81 F HA -0.190 4.337 4.527 0.000 0.000 0.298 81 F C 2.222 178.032 175.800 0.017 0.000 1.113 81 F CA 1.910 59.917 58.000 0.012 0.000 1.214 81 F CB -0.594 38.414 39.000 0.014 0.000 0.978 81 F HN -0.235 nan 8.300 nan 0.000 0.474 82 K N 0.052 120.628 120.400 0.294 0.000 2.097 82 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 82 K C 2.293 178.913 176.600 0.034 0.000 1.049 82 K CA 1.181 57.570 56.287 0.169 0.000 0.933 82 K CB -0.545 32.049 32.500 0.156 0.000 0.717 82 K HN 0.382 nan 8.250 nan 0.000 0.442 83 A N 1.250 124.084 122.820 0.022 0.000 1.877 83 A HA -0.162 4.157 4.320 -0.000 0.000 0.216 83 A C 2.125 179.683 177.584 -0.043 0.000 1.186 83 A CA 1.446 53.482 52.037 -0.003 0.000 0.620 83 A CB -0.561 18.442 19.000 0.005 0.000 0.822 83 A HN 0.181 nan 8.150 nan 0.000 0.443 84 I N -0.386 120.129 120.570 -0.092 0.000 2.353 84 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 84 I C 2.877 178.886 176.117 -0.180 0.000 1.119 84 I CA 0.986 62.206 61.300 -0.134 0.000 1.417 84 I CB -0.223 37.683 38.000 -0.156 0.000 1.078 84 I HN 0.331 nan 8.210 nan 0.000 0.421 85 A N 0.761 123.415 122.820 -0.278 0.000 1.929 85 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 85 A C 2.433 179.954 177.584 -0.105 0.000 1.176 85 A CA 1.579 53.460 52.037 -0.261 0.000 0.628 85 A CB -1.333 17.422 19.000 -0.407 0.000 0.816 85 A HN 0.436 nan 8.150 nan 0.000 0.444 86 G N -0.295 108.479 108.800 -0.045 0.000 2.418 86 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.217 86 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.217 86 G C 1.735 176.644 174.900 0.013 0.000 1.158 86 G CA 1.460 46.575 45.100 0.024 0.000 0.771 86 G HN 0.741 nan 8.290 nan 0.000 0.545 87 A N 1.784 124.599 122.820 -0.008 0.000 1.858 87 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 87 A C 2.391 179.986 177.584 0.018 0.000 1.190 87 A CA 2.157 54.195 52.037 0.002 0.000 0.617 87 A CB -0.522 18.465 19.000 -0.022 0.000 0.827 87 A HN 0.511 nan 8.150 nan 0.000 0.443 88 R N -0.753 119.734 120.500 -0.021 0.000 2.115 88 R HA -0.117 4.223 4.340 -0.000 0.000 0.230 88 R C 1.081 177.409 176.300 0.047 0.000 1.111 88 R CA 1.740 57.842 56.100 0.004 0.000 0.976 88 R CB -0.608 29.658 30.300 -0.057 0.000 0.870 88 R HN 0.309 nan 8.270 nan 0.000 0.445 89 D N 0.741 121.140 120.400 -0.002 0.000 2.123 89 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 89 D C 2.067 178.353 176.300 -0.023 0.000 0.976 89 D CA 1.071 55.055 54.000 -0.025 0.000 0.831 89 D CB -0.048 40.720 40.800 -0.054 0.000 0.974 89 D HN 0.086 nan 8.370 nan 0.000 0.469 90 V N 0.605 120.521 119.914 0.004 0.000 2.307 90 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 90 V C 2.187 178.283 176.094 0.003 0.000 1.045 90 V CA 1.373 63.672 62.300 -0.002 0.000 1.024 90 V CB -0.624 31.212 31.823 0.023 0.000 0.651 90 V HN 0.200 nan 8.190 nan 0.000 0.449 91 Y N -0.112 120.150 120.300 -0.063 0.000 2.114 91 Y HA -0.299 4.251 4.550 -0.000 0.000 0.282 91 Y C 2.504 178.346 175.900 -0.097 0.000 1.165 91 Y CA 2.044 60.101 58.100 -0.072 0.000 1.148 91 Y CB -0.144 38.277 38.460 -0.064 0.000 0.972 91 Y HN 0.118 nan 8.280 nan 0.000 0.504 92 M N -0.014 119.576 119.600 -0.017 0.000 2.374 92 M HA -0.152 4.328 4.480 -0.000 0.000 0.264 92 M C 1.560 177.740 176.300 -0.199 0.000 1.067 92 M CA 1.247 56.481 55.300 -0.110 0.000 1.103 92 M CB -1.219 31.382 32.600 0.001 0.000 1.402 92 M HN 0.346 nan 8.290 nan 0.000 0.444 93 N N -0.132 118.463 118.700 -0.174 0.000 2.422 93 N HA -0.044 4.696 4.740 -0.000 0.000 0.181 93 N C 1.396 176.797 175.510 -0.181 0.000 1.080 93 N CA 1.315 54.262 53.050 -0.171 0.000 0.893 93 N CB 0.341 38.737 38.487 -0.152 0.000 0.973 93 N HN 0.470 nan 8.380 nan 0.000 0.456 94 T N -3.223 111.189 114.554 -0.237 0.000 3.182 94 T HA 0.221 4.571 4.350 -0.000 0.000 0.244 94 T C 1.613 176.121 174.700 -0.319 0.000 0.981 94 T CA -0.020 61.948 62.100 -0.220 0.000 1.182 94 T CB -0.178 68.594 68.868 -0.161 0.000 1.043 94 T HN -0.017 nan 8.240 nan 0.000 0.424 95 L N 1.064 121.959 121.223 -0.547 0.000 2.515 95 L HA 0.459 4.799 4.340 -0.000 0.000 0.223 95 L C 1.662 178.010 176.870 -0.871 0.000 1.079 95 L CA -0.020 54.429 54.840 -0.652 0.000 0.857 95 L CB -0.227 41.408 42.059 -0.707 0.000 1.050 95 L HN 0.432 nan 8.230 nan 0.000 0.476 96 G N -1.062 107.160 108.800 -0.962 0.000 2.547 96 G HA2 0.352 4.312 3.960 -0.000 0.000 0.291 96 G HA3 0.352 4.312 3.960 -0.000 0.000 0.291 96 G C -1.204 173.257 174.900 -0.731 0.000 1.211 96 G CA -0.318 44.318 45.100 -0.772 0.000 0.950 96 G HN 0.344 nan 8.290 nan 0.000 0.504 97 H N 0.552 119.582 119.070 -0.067 0.000 2.791 97 H HA 0.360 4.916 4.556 0.000 0.000 0.272 97 H C -2.044 173.268 175.328 -0.027 0.000 1.188 97 H CA -1.421 54.600 56.048 -0.046 0.000 1.436 97 H CB 0.505 30.250 29.762 -0.029 0.000 1.467 97 H HN 0.346 nan 8.280 nan 0.000 0.500 98 P HA 0.145 nan 4.420 nan 0.000 0.269 98 P C 0.828 178.144 177.300 0.028 0.000 1.209 98 P CA -0.237 62.871 63.100 0.013 0.000 0.776 98 P CB 1.134 32.816 31.700 -0.029 0.000 0.876 99 G N 1.145 109.957 108.800 0.020 0.000 2.588 99 G HA2 0.039 3.999 3.960 -0.000 0.000 0.278 99 G HA3 0.039 3.999 3.960 -0.000 0.000 0.278 99 G C 0.468 175.373 174.900 0.008 0.000 1.307 99 G CA -0.348 44.762 45.100 0.016 0.000 1.016 99 G HN 0.371 nan 8.290 nan 0.000 0.503 100 D N -1.010 119.394 120.400 0.007 0.000 2.178 100 D HA -0.035 4.605 4.640 -0.000 0.000 0.201 100 D C 0.949 177.249 176.300 0.000 0.000 0.980 100 D CA 0.852 54.855 54.000 0.005 0.000 0.842 100 D CB 0.025 40.829 40.800 0.005 0.000 0.948 100 D HN 0.041 nan 8.370 nan 0.000 0.472 101 L N 0.976 122.199 121.223 -0.000 0.000 2.307 101 L HA 0.401 4.741 4.340 -0.000 0.000 0.284 101 L C -0.255 176.609 176.870 -0.010 0.000 1.023 101 L CA -0.511 54.327 54.840 -0.004 0.000 0.810 101 L CB 2.139 44.199 42.059 0.002 0.000 1.231 101 L HN -0.241 nan 8.230 nan 0.000 0.423 102 I N 5.000 125.558 120.570 -0.021 0.000 2.330 102 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 102 I C -0.477 175.624 176.117 -0.027 0.000 1.001 102 I CA -0.171 61.110 61.300 -0.032 0.000 1.193 102 I CB 1.051 39.017 38.000 -0.057 0.000 1.345 102 I HN 0.377 nan 8.210 nan 0.000 0.461 103 L N 5.047 126.261 121.223 -0.016 0.000 2.354 103 L HA 0.723 5.063 4.340 -0.000 0.000 0.264 103 L C 0.176 177.044 176.870 -0.003 0.000 1.008 103 L CA -0.997 53.839 54.840 -0.007 0.000 0.819 103 L CB 2.044 44.104 42.059 0.002 0.000 1.339 103 L HN 0.574 nan 8.230 nan 0.000 0.420 104 A N 0.729 123.553 122.820 0.006 0.000 2.425 104 A HA 0.587 4.907 4.320 -0.000 0.000 0.249 104 A C 0.416 178.007 177.584 0.012 0.000 1.084 104 A CA 0.277 52.325 52.037 0.018 0.000 0.781 104 A CB 0.436 19.457 19.000 0.034 0.000 1.019 104 A HN 0.806 nan 8.150 nan 0.000 0.490 105 G N 0.229 109.043 108.800 0.022 0.000 2.580 105 G HA2 0.414 4.374 3.960 -0.000 0.000 0.278 105 G HA3 0.414 4.374 3.960 -0.000 0.000 0.278 105 G C 0.925 175.845 174.900 0.034 0.000 1.212 105 G CA -0.602 44.513 45.100 0.025 0.000 0.939 105 G HN 0.570 nan 8.290 nan 0.000 0.513 106 M N -0.569 119.058 119.600 0.046 0.000 2.117 106 M HA -0.071 4.409 4.480 -0.000 0.000 0.262 106 M C 2.208 178.555 176.300 0.078 0.000 1.065 106 M CA 1.288 56.629 55.300 0.068 0.000 1.114 106 M CB -1.078 31.567 32.600 0.076 0.000 1.361 106 M HN 0.770 nan 8.290 nan 0.000 0.408 107 E N 0.843 121.093 120.200 0.083 0.000 2.048 107 E HA -0.199 4.151 4.350 -0.000 0.000 0.202 107 E C 1.883 178.577 176.600 0.158 0.000 1.021 107 E CA 3.029 59.503 56.400 0.124 0.000 0.825 107 E CB -0.368 29.404 29.700 0.121 0.000 0.756 107 E HN 0.548 nan 8.360 nan 0.000 0.454 108 T N -1.885 112.765 114.554 0.160 0.000 2.951 108 T HA -0.037 4.313 4.350 -0.000 0.000 0.268 108 T C 1.793 176.510 174.700 0.029 0.000 1.073 108 T CA 1.172 63.376 62.100 0.173 0.000 1.134 108 T CB -0.211 68.812 68.868 0.258 0.000 0.884 108 T HN 0.107 nan 8.240 nan 0.000 0.479 109 K N 0.498 120.883 120.400 -0.025 0.000 2.063 109 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 109 K C 2.484 179.026 176.600 -0.097 0.000 1.048 109 K CA 1.749 57.927 56.287 -0.181 0.000 0.928 109 K CB -0.132 32.214 32.500 -0.257 0.000 0.713 109 K HN 0.304 nan 8.250 nan 0.000 0.442 110 E N 0.183 120.404 120.200 0.035 0.000 2.047 110 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 110 E C 1.870 178.468 176.600 -0.004 0.000 0.987 110 E CA 1.133 57.582 56.400 0.081 0.000 0.799 110 E CB -0.047 29.706 29.700 0.088 0.000 0.752 110 E HN 0.221 nan 8.360 nan 0.000 0.449 111 V N -1.534 118.349 119.914 -0.052 0.000 2.427 111 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 111 V C 2.083 178.054 176.094 -0.205 0.000 1.051 111 V CA 1.634 63.835 62.300 -0.165 0.000 1.048 111 V CB -0.630 31.003 31.823 -0.317 0.000 0.666 111 V HN 0.104 nan 8.190 nan 0.000 0.456 112 V N 1.569 121.366 119.914 -0.194 0.000 2.343 112 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 112 V C 2.634 178.631 176.094 -0.163 0.000 1.051 112 V CA 2.724 64.877 62.300 -0.246 0.000 1.036 112 V CB -1.361 30.284 31.823 -0.297 0.000 0.654 112 V HN 0.670 nan 8.190 nan 0.000 0.451 113 N N 0.282 118.931 118.700 -0.085 0.000 2.188 113 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 113 N C 1.769 177.266 175.510 -0.022 0.000 1.018 113 N CA 1.404 54.456 53.050 0.004 0.000 0.858 113 N CB -0.322 38.264 38.487 0.165 0.000 0.989 113 N HN 0.416 nan 8.380 nan 0.000 0.426 114 A N 0.424 123.209 122.820 -0.059 0.000 1.940 114 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 114 A C 1.945 179.451 177.584 -0.130 0.000 1.176 114 A CA 1.467 53.453 52.037 -0.085 0.000 0.631 114 A CB -0.552 18.381 19.000 -0.112 0.000 0.814 114 A HN 0.342 nan 8.150 nan 0.000 0.446 115 N N -0.077 118.507 118.700 -0.194 0.000 2.216 115 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 115 N C 1.707 177.158 175.510 -0.099 0.000 1.017 115 N CA 1.466 54.382 53.050 -0.224 0.000 0.861 115 N CB -0.866 37.423 38.487 -0.329 0.000 0.986 115 N HN 0.548 nan 8.380 nan 0.000 0.428 116 C N 1.429 120.694 119.300 -0.060 0.000 2.398 116 C HA -0.112 4.348 4.460 -0.000 0.000 0.276 116 C C 2.486 177.515 174.990 0.065 0.000 1.222 116 C CA 0.638 59.677 59.018 0.036 0.000 1.746 116 C CB -0.825 26.935 27.740 0.033 0.000 2.039 116 C HN 0.505 nan 8.230 nan 0.000 0.470 117 K N 1.250 121.663 120.400 0.022 0.000 2.097 117 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 117 K C 2.307 178.908 176.600 0.003 0.000 1.050 117 K CA 1.400 57.703 56.287 0.026 0.000 0.938 117 K CB -0.346 32.160 32.500 0.011 0.000 0.718 117 K HN 0.490 nan 8.250 nan 0.000 0.442 118 A N 0.872 123.678 122.820 -0.023 0.000 1.908 118 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 118 A C 2.175 179.737 177.584 -0.036 0.000 1.181 118 A CA 1.619 53.650 52.037 -0.011 0.000 0.627 118 A CB -0.763 18.248 19.000 0.019 0.000 0.818 118 A HN 0.444 nan 8.150 nan 0.000 0.445 119 C N -1.997 117.237 119.300 -0.110 0.000 2.780 119 C HA 0.235 4.695 4.460 -0.000 0.000 0.267 119 C C 1.279 176.011 174.990 -0.431 0.000 1.266 119 C CA -0.063 58.789 59.018 -0.278 0.000 1.709 119 C CB -0.978 26.534 27.740 -0.381 0.000 1.975 119 C HN 0.641 nan 8.230 nan 0.000 0.582 120 H N -0.298 118.774 119.070 0.004 0.000 2.567 120 H HA 0.144 4.700 4.556 -0.000 0.000 0.267 120 H C 1.519 176.845 175.328 -0.003 0.000 1.148 120 H CA 0.103 56.148 56.048 -0.005 0.000 1.031 120 H CB -0.131 29.616 29.762 -0.024 0.000 1.691 120 H HN 0.257 nan 8.280 nan 0.000 0.588 121 T N 1.290 115.884 114.554 0.066 0.000 2.665 121 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 121 T C 2.201 176.929 174.700 0.048 0.000 1.035 121 T CA 1.199 63.327 62.100 0.047 0.000 1.151 121 T CB 0.068 68.949 68.868 0.022 0.000 0.862 121 T HN 0.192 nan 8.240 nan 0.000 0.438 122 M N 1.068 120.696 119.600 0.046 0.000 2.229 122 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 122 M C 2.522 178.848 176.300 0.043 0.000 1.063 122 M CA 1.270 56.593 55.300 0.038 0.000 1.114 122 M CB -1.858 30.760 32.600 0.030 0.000 1.387 122 M HN 0.223 nan 8.290 nan 0.000 0.420 123 T N 1.288 115.878 114.554 0.060 0.000 2.720 123 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 123 T C 1.555 176.278 174.700 0.038 0.000 1.037 123 T CA 1.291 63.419 62.100 0.047 0.000 1.144 123 T CB -0.178 68.716 68.868 0.044 0.000 0.864 123 T HN 0.400 nan 8.240 nan 0.000 0.444 124 N N 1.054 119.781 118.700 0.044 0.000 2.236 124 N HA 0.071 4.811 4.740 -0.000 0.000 0.196 124 N C 1.860 177.387 175.510 0.029 0.000 1.114 124 N CA 0.263 53.336 53.050 0.038 0.000 0.859 124 N CB 0.528 39.042 38.487 0.045 0.000 0.982 124 N HN 0.382 nan 8.380 nan 0.000 0.493 125 V N -1.122 118.808 119.914 0.026 0.000 2.594 125 V HA -0.062 4.058 4.120 -0.000 0.000 0.253 125 V C 1.264 177.367 176.094 0.015 0.000 1.069 125 V CA 1.478 63.789 62.300 0.019 0.000 1.082 125 V CB -0.409 31.424 31.823 0.017 0.000 0.680 125 V HN 0.111 nan 8.190 nan 0.000 0.469 126 E N -0.471 119.738 120.200 0.015 0.000 2.501 126 E HA 0.436 4.786 4.350 -0.000 0.000 0.200 126 E C -0.449 176.157 176.600 0.011 0.000 1.016 126 E CA -0.133 56.274 56.400 0.011 0.000 0.921 126 E CB 1.503 31.209 29.700 0.010 0.000 1.034 126 E HN 0.459 nan 8.360 nan 0.000 0.468 127 V N 0.626 120.548 119.914 0.013 0.000 2.789 127 V HA 0.422 4.542 4.120 -0.000 0.000 0.311 127 V C -0.570 175.531 176.094 0.012 0.000 1.073 127 V CA -0.619 61.689 62.300 0.013 0.000 0.921 127 V CB 1.927 33.760 31.823 0.017 0.000 1.009 127 V HN 0.121 nan 8.190 nan 0.000 0.426 128 A N 2.863 125.688 122.820 0.008 0.000 3.117 128 A HA 0.277 4.597 4.320 -0.000 0.000 0.255 128 A C 1.460 179.048 177.584 0.006 0.000 1.583 128 A CA 0.501 52.541 52.037 0.005 0.000 1.234 128 A CB -0.608 18.392 19.000 0.000 0.000 1.076 128 A HN 1.115 nan 8.150 nan 0.000 0.653 129 S N -0.650 115.059 115.700 0.015 0.000 2.555 129 S HA -0.083 4.387 4.470 -0.000 0.000 0.230 129 S C 1.368 175.979 174.600 0.019 0.000 0.978 129 S CA 0.934 59.148 58.200 0.022 0.000 0.934 129 S CB -0.500 62.724 63.200 0.040 0.000 0.766 129 S HN 0.626 nan 8.310 nan 0.000 0.533 130 M N 0.605 120.210 119.600 0.009 0.000 2.495 130 M HA 0.248 4.728 4.480 -0.000 0.000 0.237 130 M C 1.550 177.836 176.300 -0.022 0.000 1.131 130 M CA 0.337 55.635 55.300 -0.003 0.000 1.032 130 M CB 0.120 32.718 32.600 -0.003 0.000 1.513 130 M HN 0.154 nan 8.290 nan 0.000 0.488 131 E N 0.616 120.805 120.200 -0.017 0.000 2.127 131 E HA 0.112 4.462 4.350 -0.000 0.000 0.191 131 E C 2.114 178.696 176.600 -0.030 0.000 0.964 131 E CA 1.005 57.391 56.400 -0.025 0.000 0.832 131 E CB -0.116 29.574 29.700 -0.016 0.000 0.790 131 E HN 0.421 nan 8.360 nan 0.000 0.465 132 A N 2.130 124.936 122.820 -0.023 0.000 1.840 132 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 132 A C 1.134 178.697 177.584 -0.034 0.000 1.198 132 A CA 0.942 52.965 52.037 -0.024 0.000 0.608 132 A CB -0.030 18.960 19.000 -0.016 0.000 0.839 132 A HN -0.062 nan 8.150 nan 0.000 0.443 133 K N 0.027 120.408 120.400 -0.032 0.000 2.156 133 K HA 0.253 4.573 4.320 -0.000 0.000 0.271 133 K C 0.232 176.778 176.600 -0.091 0.000 0.995 133 K CA -0.443 55.821 56.287 -0.040 0.000 0.890 133 K CB 1.887 34.386 32.500 -0.002 0.000 1.073 133 K HN 0.333 nan 8.250 nan 0.000 0.454 134 K N 1.534 121.823 120.400 -0.184 0.000 2.147 134 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 134 K C -0.238 176.031 176.600 -0.551 0.000 1.049 134 K CA 1.490 57.525 56.287 -0.419 0.000 0.936 134 K CB 0.231 32.366 32.500 -0.609 0.000 0.722 134 K HN 0.471 nan 8.250 nan 0.000 0.446 135 Y N -1.962 118.345 120.300 0.012 0.000 2.536 135 Y HA 0.152 4.702 4.550 -0.000 0.000 0.347 135 Y C 1.192 177.111 175.900 0.031 0.000 1.000 135 Y CA -1.638 56.471 58.100 0.015 0.000 1.051 135 Y CB 1.446 39.914 38.460 0.014 0.000 1.259 135 Y HN -0.131 nan 8.280 nan 0.000 0.468 136 C N -0.325 119.104 119.300 0.214 0.000 2.413 136 C HA -0.176 4.284 4.460 -0.000 0.000 0.277 136 C C 2.527 177.647 174.990 0.215 0.000 1.265 136 C CA 1.994 61.122 59.018 0.182 0.000 1.752 136 C CB -1.221 26.596 27.740 0.129 0.000 1.998 136 C HN 1.024 nan 8.230 nan 0.000 0.489 137 T N -1.844 112.814 114.554 0.174 0.000 3.160 137 T HA -0.061 4.289 4.350 -0.000 0.000 0.257 137 T C 0.937 175.705 174.700 0.113 0.000 1.147 137 T CA 1.107 63.289 62.100 0.136 0.000 1.064 137 T CB -0.443 68.460 68.868 0.058 0.000 0.949 137 T HN 0.393 nan 8.240 nan 0.000 0.526 138 D N 0.584 121.066 120.400 0.136 0.000 2.219 138 D HA 0.016 4.656 4.640 -0.000 0.000 0.205 138 D C 1.848 178.163 176.300 0.025 0.000 0.970 138 D CA 0.587 54.642 54.000 0.092 0.000 0.851 138 D CB -0.194 40.665 40.800 0.099 0.000 0.943 138 D HN 0.504 nan 8.370 nan 0.000 0.488 139 C N -0.527 118.767 119.300 -0.010 0.000 2.513 139 C HA 0.066 4.526 4.460 -0.000 0.000 0.292 139 C C 1.209 176.062 174.990 -0.228 0.000 1.359 139 C CA -0.193 58.739 59.018 -0.144 0.000 1.778 139 C CB -0.460 27.140 27.740 -0.232 0.000 2.180 139 C HN 0.344 nan 8.230 nan 0.000 0.509 140 H N 1.510 120.588 119.070 0.013 0.000 2.680 140 H HA 0.195 4.751 4.556 -0.000 0.000 0.224 140 H C 1.165 176.499 175.328 0.011 0.000 1.866 140 H CA 0.105 56.156 56.048 0.006 0.000 1.302 140 H CB -0.044 29.716 29.762 -0.003 0.000 1.709 140 H HN 0.510 nan 8.280 nan 0.000 0.537 141 R N 0.455 120.991 120.500 0.059 0.000 2.096 141 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 141 R C 1.409 177.741 176.300 0.053 0.000 1.127 141 R CA 0.810 56.940 56.100 0.049 0.000 0.968 141 R CB 0.233 30.549 30.300 0.025 0.000 0.861 141 R HN 0.272 nan 8.270 nan 0.000 0.440 142 N N 0.209 118.943 118.700 0.056 0.000 2.461 142 N HA -0.033 4.707 4.740 -0.000 0.000 0.188 142 N C 1.267 176.805 175.510 0.046 0.000 1.134 142 N CA 0.439 53.519 53.050 0.051 0.000 0.878 142 N CB 0.395 38.910 38.487 0.046 0.000 0.972 142 N HN 0.032 nan 8.380 nan 0.000 0.456 143 V N 0.603 120.551 119.914 0.057 0.000 2.759 143 V HA -0.136 3.984 4.120 -0.000 0.000 0.256 143 V C 1.558 177.606 176.094 -0.076 0.000 1.080 143 V CA 0.961 63.274 62.300 0.021 0.000 1.101 143 V CB -0.465 31.382 31.823 0.041 0.000 0.698 143 V HN 0.330 nan 8.190 nan 0.000 0.477 144 Q N 0.626 120.415 119.800 -0.018 0.000 3.254 144 Q HA 0.000 4.340 4.340 -0.000 0.000 0.315 144 Q C -0.149 175.911 176.000 0.100 0.000 1.405 144 Q CA -0.129 55.687 55.803 0.023 0.000 0.966 144 Q CB -0.771 28.002 28.738 0.057 0.000 1.706 144 Q HN 0.699 nan 8.270 nan 0.000 0.525 145 H N 1.313 120.424 119.070 0.069 0.000 2.826 145 H HA -0.215 4.341 4.556 0.000 0.000 0.306 145 H C -0.045 175.317 175.328 0.057 0.000 1.235 145 H CA 1.053 57.144 56.048 0.071 0.000 1.150 145 H CB -1.773 28.026 29.762 0.062 0.000 1.409 145 H HN 0.768 nan 8.280 nan 0.000 0.420 146 M N -0.776 118.881 119.600 0.094 0.000 2.169 146 M HA -0.319 4.161 4.480 -0.000 0.000 0.196 146 M C 1.658 178.004 176.300 0.076 0.000 0.355 146 M CA 1.708 57.053 55.300 0.074 0.000 0.396 146 M CB -0.695 31.945 32.600 0.067 0.000 1.125 146 M HN 0.551 nan 8.290 nan 0.000 0.939 147 R N -1.067 119.480 120.500 0.079 0.000 2.237 147 R HA -0.049 4.291 4.340 -0.000 0.000 0.219 147 R C 1.388 177.716 176.300 0.046 0.000 1.080 147 R CA 1.070 57.210 56.100 0.067 0.000 0.995 147 R CB -0.069 30.272 30.300 0.067 0.000 0.875 147 R HN 0.439 nan 8.270 nan 0.000 0.462 148 M N 0.975 120.599 119.600 0.040 0.000 2.556 148 M HA 0.168 4.648 4.480 -0.000 0.000 0.245 148 M C 0.194 176.510 176.300 0.027 0.000 1.128 148 M CA 0.475 55.793 55.300 0.030 0.000 1.069 148 M CB -0.107 32.507 32.600 0.025 0.000 1.469 148 M HN 0.053 nan 8.290 nan 0.000 0.494 149 K N 0.967 121.386 120.400 0.031 0.000 2.126 149 K HA 0.269 4.589 4.320 -0.000 0.000 0.257 149 K C -2.200 174.415 176.600 0.024 0.000 1.007 149 K CA -1.605 54.699 56.287 0.027 0.000 0.928 149 K CB 0.098 32.617 32.500 0.031 0.000 1.013 149 K HN -0.070 nan 8.250 nan 0.000 0.473 150 P HA -0.081 nan 4.420 nan 0.000 0.265 150 P C 0.752 178.064 177.300 0.019 0.000 1.187 150 P CA -0.063 63.047 63.100 0.017 0.000 0.766 150 P CB 0.348 32.057 31.700 0.014 0.000 0.820 151 I N 1.968 122.548 120.570 0.017 0.000 2.194 151 I HA -0.248 3.922 4.170 -0.000 0.000 0.246 151 I C 2.124 178.251 176.117 0.017 0.000 1.093 151 I CA 2.317 63.627 61.300 0.017 0.000 1.355 151 I CB -1.925 36.084 38.000 0.014 0.000 1.046 151 I HN 0.412 nan 8.210 nan 0.000 0.413 152 S N 0.215 115.924 115.700 0.014 0.000 2.465 152 S HA -0.154 4.316 4.470 -0.000 0.000 0.241 152 S C 1.830 176.439 174.600 0.016 0.000 1.000 152 S CA 1.465 59.673 58.200 0.013 0.000 0.964 152 S CB -1.094 62.112 63.200 0.011 0.000 0.763 152 S HN 0.647 nan 8.310 nan 0.000 0.512 153 T N -1.703 112.863 114.554 0.019 0.000 3.148 153 T HA 0.289 4.639 4.350 -0.000 0.000 0.253 153 T C 1.471 176.188 174.700 0.029 0.000 1.134 153 T CA -0.015 62.099 62.100 0.022 0.000 1.051 153 T CB -0.089 68.793 68.868 0.023 0.000 0.959 153 T HN 0.524 nan 8.240 nan 0.000 0.525 154 R N -0.507 120.010 120.500 0.029 0.000 2.492 154 R HA 0.460 4.800 4.340 -0.000 0.000 0.219 154 R C 0.162 176.478 176.300 0.027 0.000 0.886 154 R CA -0.054 56.067 56.100 0.034 0.000 1.003 154 R CB 0.784 31.108 30.300 0.040 0.000 1.345 154 R HN 0.345 nan 8.270 nan 0.000 0.631 155 E N 0.641 120.854 120.200 0.021 0.000 2.308 155 E HA 0.389 4.739 4.350 -0.000 0.000 0.275 155 E C -1.523 175.085 176.600 0.013 0.000 0.890 155 E CA -0.813 55.597 56.400 0.017 0.000 0.754 155 E CB 2.472 32.181 29.700 0.015 0.000 1.207 155 E HN -0.032 nan 8.360 nan 0.000 0.426 156 V N -0.086 119.835 119.914 0.012 0.000 3.102 156 V HA 0.936 5.056 4.120 -0.000 0.000 0.312 156 V C -0.089 176.008 176.094 0.005 0.000 1.135 156 V CA -1.026 61.278 62.300 0.006 0.000 1.022 156 V CB 1.439 33.264 31.823 0.003 0.000 1.056 156 V HN 0.805 nan 8.190 nan 0.000 0.436 157 A N 1.003 123.822 122.820 -0.002 0.000 2.425 157 A HA 0.636 4.956 4.320 -0.000 0.000 0.242 157 A C 0.110 177.682 177.584 -0.021 0.000 1.077 157 A CA 1.005 53.038 52.037 -0.007 0.000 0.781 157 A CB -0.541 18.453 19.000 -0.010 0.000 1.020 157 A HN 1.450 nan 8.150 nan 0.000 0.494 158 D N 0.000 120.382 120.400 -0.029 0.000 6.856 158 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 158 D CA 0.000 53.949 54.000 -0.085 0.000 0.868 158 D CB 0.000 40.732 40.800 -0.113 0.000 0.688 158 D HN 0.000 nan 8.370 nan 0.000 0.683