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 1n3t_1_L DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY SVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.303 177.300 0.006 0.000 1.155 1 P CA 0.000 63.104 63.100 0.006 0.000 0.800 1 P CB 0.000 31.706 31.700 0.009 0.000 0.726 2 S N 1.301 117.002 115.700 0.001 0.000 2.967 2 S HA 0.557 5.027 4.470 -0.000 0.000 0.167 2 S C 0.595 175.194 174.600 -0.001 0.000 0.696 2 S CA -0.014 58.184 58.200 -0.003 0.000 0.874 2 S CB -0.027 63.165 63.200 -0.013 0.000 0.718 2 S HN 0.434 nan 8.310 nan 0.000 0.634 3 L N 0.041 121.257 121.223 -0.012 0.000 2.794 3 L HA 0.612 4.952 4.340 -0.000 0.000 0.247 3 L C -0.412 176.452 176.870 -0.011 0.000 1.765 3 L CA -0.647 54.187 54.840 -0.010 0.000 1.880 3 L CB 1.107 43.142 42.059 -0.041 0.000 2.151 3 L HN 0.535 nan 8.230 nan 0.000 0.571 4 S N -1.601 114.085 115.700 -0.024 0.000 2.570 4 S HA 0.380 4.850 4.470 -0.000 0.000 0.286 4 S C 0.212 174.786 174.600 -0.043 0.000 1.099 4 S CA -0.767 57.423 58.200 -0.016 0.000 0.913 4 S CB 2.248 65.458 63.200 0.017 0.000 1.085 4 S HN 0.515 nan 8.310 nan 0.000 0.480 5 K N 1.336 121.720 120.400 -0.026 0.000 2.015 5 K HA -0.215 4.105 4.320 -0.000 0.000 0.216 5 K C 1.744 178.312 176.600 -0.054 0.000 1.052 5 K CA 2.472 58.739 56.287 -0.033 0.000 0.937 5 K CB -0.423 32.070 32.500 -0.013 0.000 0.719 5 K HN 0.703 nan 8.250 nan 0.000 0.446 6 E N 0.626 120.804 120.200 -0.037 0.000 2.031 6 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 6 E C 1.998 178.460 176.600 -0.230 0.000 0.994 6 E CA 1.332 57.701 56.400 -0.051 0.000 0.800 6 E CB -0.360 29.381 29.700 0.068 0.000 0.752 6 E HN 0.373 nan 8.360 nan 0.000 0.447 7 A N 1.465 124.069 122.820 -0.360 0.000 1.896 7 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 7 A C 2.421 179.760 177.584 -0.407 0.000 1.206 7 A CA 2.696 54.348 52.037 -0.642 0.000 0.647 7 A CB -1.306 17.505 19.000 -0.315 0.000 0.828 7 A HN 0.324 nan 8.150 nan 0.000 0.455 8 A N -0.522 122.149 122.820 -0.249 0.000 1.851 8 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 8 A C 2.219 179.726 177.584 -0.128 0.000 1.195 8 A CA 1.712 53.642 52.037 -0.178 0.000 0.622 8 A CB -0.869 18.064 19.000 -0.112 0.000 0.831 8 A HN 0.523 nan 8.150 nan 0.000 0.444 9 L N -0.633 120.528 121.223 -0.102 0.000 1.978 9 L HA -0.268 4.072 4.340 -0.000 0.000 0.218 9 L C 2.598 179.435 176.870 -0.056 0.000 1.075 9 L CA 1.819 56.620 54.840 -0.065 0.000 0.767 9 L CB -0.868 41.167 42.059 -0.040 0.000 0.890 9 L HN 0.287 nan 8.230 nan 0.000 0.434 10 V N -0.621 119.258 119.914 -0.060 0.000 2.233 10 V HA -0.377 3.743 4.120 -0.000 0.000 0.247 10 V C 2.492 178.629 176.094 0.073 0.000 1.050 10 V CA 2.380 64.707 62.300 0.044 0.000 1.010 10 V CB -0.785 31.084 31.823 0.077 0.000 0.637 10 V HN 0.567 nan 8.190 nan 0.000 0.444 11 H N 0.738 119.721 119.070 -0.144 0.000 2.289 11 H HA -0.216 4.340 4.556 -0.000 0.000 0.296 11 H C 2.242 177.495 175.328 -0.126 0.000 1.091 11 H CA 2.502 58.392 56.048 -0.263 0.000 1.274 11 H CB -0.224 29.003 29.762 -0.890 0.000 1.364 11 H HN 0.583 nan 8.280 nan 0.000 0.490 12 E N 0.050 120.081 120.200 -0.281 0.000 2.058 12 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 12 E C 2.470 178.953 176.600 -0.194 0.000 0.997 12 E CA 0.944 57.190 56.400 -0.256 0.000 0.801 12 E CB -0.304 29.328 29.700 -0.113 0.000 0.746 12 E HN 0.644 nan 8.360 nan 0.000 0.450 13 A N 1.287 124.040 122.820 -0.112 0.000 1.940 13 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 13 A C 2.219 179.760 177.584 -0.071 0.000 1.176 13 A CA 1.213 53.211 52.037 -0.065 0.000 0.631 13 A CB -0.589 18.399 19.000 -0.019 0.000 0.814 13 A HN 0.129 nan 8.150 nan 0.000 0.446 14 L N -0.736 120.440 121.223 -0.078 0.000 2.044 14 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 14 L C 2.501 179.310 176.870 -0.101 0.000 1.075 14 L CA 0.900 55.704 54.840 -0.060 0.000 0.747 14 L CB -0.683 41.389 42.059 0.022 0.000 0.903 14 L HN 0.228 nan 8.230 nan 0.000 0.435 15 V N 0.532 120.320 119.914 -0.209 0.000 2.332 15 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 15 V C 2.856 178.882 176.094 -0.112 0.000 1.055 15 V CA 1.858 64.043 62.300 -0.192 0.000 1.038 15 V CB -1.152 30.479 31.823 -0.320 0.000 0.651 15 V HN 0.482 nan 8.190 nan 0.000 0.450 16 A N 0.075 122.829 122.820 -0.110 0.000 1.892 16 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 16 A C 2.352 179.905 177.584 -0.051 0.000 1.188 16 A CA 2.402 54.397 52.037 -0.071 0.000 0.631 16 A CB -0.533 18.429 19.000 -0.064 0.000 0.822 16 A HN 0.459 nan 8.150 nan 0.000 0.447 17 R N -1.777 118.694 120.500 -0.050 0.000 2.276 17 R HA 0.185 4.525 4.340 -0.000 0.000 0.203 17 R C 1.237 177.519 176.300 -0.031 0.000 1.017 17 R CA 0.963 57.042 56.100 -0.036 0.000 1.010 17 R CB -0.123 30.156 30.300 -0.034 0.000 0.900 17 R HN 0.862 nan 8.270 nan 0.000 0.469 18 G N -0.204 108.574 108.800 -0.035 0.000 2.137 18 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.237 18 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.237 18 G C 0.399 175.288 174.900 -0.018 0.000 1.002 18 G CA 0.187 45.272 45.100 -0.024 0.000 0.702 18 G HN 0.309 nan 8.290 nan 0.000 0.515 19 L N -0.220 120.989 121.223 -0.024 0.000 2.611 19 L HA 0.231 4.571 4.340 -0.000 0.000 0.229 19 L C 1.007 177.876 176.870 -0.000 0.000 1.137 19 L CA -0.104 54.722 54.840 -0.023 0.000 0.901 19 L CB 0.033 42.062 42.059 -0.049 0.000 1.098 19 L HN 0.154 nan 8.230 nan 0.000 0.456 20 E N 1.007 121.221 120.200 0.024 0.000 2.354 20 E HA 0.091 4.441 4.350 -0.000 0.000 0.269 20 E C -0.107 176.537 176.600 0.072 0.000 1.036 20 E CA 0.001 56.454 56.400 0.088 0.000 0.876 20 E CB 1.103 30.867 29.700 0.107 0.000 1.009 20 E HN -0.037 nan 8.360 nan 0.000 0.416 21 T N 5.848 120.459 114.554 0.094 0.000 2.831 21 T HA 0.060 4.410 4.350 -0.000 0.000 0.291 21 T C -2.212 172.507 174.700 0.032 0.000 0.981 21 T CA -0.772 61.355 62.100 0.046 0.000 1.174 21 T CB -0.049 68.838 68.868 0.032 0.000 0.929 21 T HN 0.133 nan 8.240 nan 0.000 0.532 22 P HA 0.055 nan 4.420 nan 0.000 0.242 22 P C -0.712 176.581 177.300 -0.011 0.000 1.116 22 P CA 0.172 63.269 63.100 -0.004 0.000 0.954 22 P CB 0.004 31.691 31.700 -0.022 0.000 0.908 23 L N 3.342 124.570 121.223 0.009 0.000 2.304 23 L HA 0.576 4.916 4.340 -0.000 0.000 0.268 23 L C 0.618 177.486 176.870 -0.003 0.000 1.010 23 L CA -0.691 54.150 54.840 0.002 0.000 0.813 23 L CB 1.516 43.594 42.059 0.032 0.000 1.315 23 L HN 0.121 nan 8.230 nan 0.000 0.445 24 R N 0.504 120.995 120.500 -0.015 0.000 2.637 24 R HA 0.521 4.861 4.340 -0.000 0.000 0.291 24 R C -2.373 173.911 176.300 -0.026 0.000 0.963 24 R CA -1.771 54.316 56.100 -0.022 0.000 0.901 24 R CB 1.591 31.870 30.300 -0.034 0.000 1.160 24 R HN 0.366 nan 8.270 nan 0.000 0.457 25 P HA -0.004 nan 4.420 nan 0.000 0.258 25 P C -2.144 175.116 177.300 -0.066 0.000 1.172 25 P CA -0.630 62.449 63.100 -0.034 0.000 0.762 25 P CB 0.373 32.054 31.700 -0.032 0.000 0.764 26 P HA -0.197 nan 4.420 nan 0.000 0.218 26 P C 0.721 177.907 177.300 -0.190 0.000 1.146 26 P CA 0.899 63.940 63.100 -0.098 0.000 0.813 26 P CB 0.053 31.721 31.700 -0.053 0.000 0.778 27 V N -3.167 116.662 119.914 -0.143 0.000 0.685 27 V HA -0.324 3.796 4.120 -0.000 0.000 0.092 27 V C 0.810 176.838 176.094 -0.111 0.000 0.873 27 V CA 2.037 64.243 62.300 -0.157 0.000 3.116 27 V CB -2.276 29.379 31.823 -0.280 0.000 0.245 27 V HN 0.414 nan 8.190 nan 0.000 0.188 28 H N 1.600 120.677 119.070 0.011 0.000 2.482 28 H HA 0.710 5.266 4.556 -0.000 0.000 0.344 28 H C -0.131 175.206 175.328 0.015 0.000 1.151 28 H CA -0.542 55.513 56.048 0.012 0.000 1.300 28 H CB 0.435 30.204 29.762 0.012 0.000 1.494 28 H HN 0.619 nan 8.280 nan 0.000 0.542 29 E N 2.361 122.689 120.200 0.213 0.000 2.201 29 E HA 0.056 4.406 4.350 -0.000 0.000 0.272 29 E C -0.180 176.524 176.600 0.173 0.000 1.228 29 E CA -0.407 56.084 56.400 0.152 0.000 1.305 29 E CB 0.160 29.909 29.700 0.082 0.000 1.381 29 E HN 0.588 nan 8.360 nan 0.000 0.475 30 M N 1.822 121.594 119.600 0.287 0.000 2.245 30 M HA -0.061 4.419 4.480 -0.000 0.000 0.335 30 M C 0.135 176.493 176.300 0.096 0.000 1.155 30 M CA 0.229 55.619 55.300 0.150 0.000 1.055 30 M CB 0.425 33.134 32.600 0.181 0.000 1.670 30 M HN 0.086 nan 8.290 nan 0.000 0.447 31 D N 3.662 124.096 120.400 0.057 0.000 2.531 31 D HA -0.071 4.569 4.640 -0.000 0.000 0.239 31 D C 0.723 177.059 176.300 0.061 0.000 1.144 31 D CA 0.537 54.567 54.000 0.050 0.000 0.869 31 D CB 0.582 41.402 40.800 0.033 0.000 1.160 31 D HN 0.759 nan 8.370 nan 0.000 0.484 32 N N 2.644 121.381 118.700 0.062 0.000 2.094 32 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 32 N C 0.958 176.511 175.510 0.071 0.000 1.023 32 N CA 1.547 54.638 53.050 0.069 0.000 0.857 32 N CB 0.087 38.612 38.487 0.063 0.000 1.013 32 N HN 0.562 nan 8.380 nan 0.000 0.426 33 E N -1.567 118.670 120.200 0.061 0.000 2.338 33 E HA -0.046 4.304 4.350 -0.000 0.000 0.197 33 E C 1.533 178.169 176.600 0.061 0.000 1.007 33 E CA 1.040 57.477 56.400 0.062 0.000 0.849 33 E CB -0.030 29.698 29.700 0.047 0.000 0.774 33 E HN 0.314 nan 8.360 nan 0.000 0.506 34 T N 0.600 115.187 114.554 0.056 0.000 2.904 34 T HA -0.036 4.314 4.350 -0.000 0.000 0.267 34 T C 1.701 176.442 174.700 0.068 0.000 1.059 34 T CA 0.714 62.844 62.100 0.050 0.000 1.137 34 T CB -0.001 68.892 68.868 0.041 0.000 0.879 34 T HN 0.129 nan 8.240 nan 0.000 0.467 35 R N 1.137 121.688 120.500 0.085 0.000 2.073 35 R HA 0.055 4.395 4.340 -0.000 0.000 0.229 35 R C 2.515 178.886 176.300 0.119 0.000 1.120 35 R CA 0.978 57.142 56.100 0.107 0.000 0.967 35 R CB -0.141 30.228 30.300 0.115 0.000 0.862 35 R HN 0.338 nan 8.270 nan 0.000 0.436 36 K N 0.671 121.141 120.400 0.116 0.000 2.103 36 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 36 K C 2.228 178.903 176.600 0.124 0.000 1.048 36 K CA 1.892 58.257 56.287 0.129 0.000 0.930 36 K CB -0.089 32.490 32.500 0.132 0.000 0.716 36 K HN 0.207 nan 8.250 nan 0.000 0.444 37 S N 1.019 116.775 115.700 0.093 0.000 2.428 37 S HA -0.058 4.412 4.470 -0.000 0.000 0.230 37 S C 1.991 176.618 174.600 0.046 0.000 1.014 37 S CA 0.658 58.896 58.200 0.064 0.000 0.957 37 S CB -0.327 62.894 63.200 0.035 0.000 0.784 37 S HN 0.152 nan 8.310 nan 0.000 0.499 38 L N 0.772 122.030 121.223 0.058 0.000 2.034 38 L HA 0.111 4.451 4.340 -0.000 0.000 0.203 38 L C 2.599 179.515 176.870 0.077 0.000 1.074 38 L CA 1.083 55.942 54.840 0.032 0.000 0.748 38 L CB -0.501 41.603 42.059 0.074 0.000 0.905 38 L HN 0.252 nan 8.230 nan 0.000 0.439 39 I N 0.083 120.760 120.570 0.179 0.000 2.208 39 I HA -0.343 3.827 4.170 -0.000 0.000 0.245 39 I C 2.818 179.053 176.117 0.197 0.000 1.097 39 I CA 1.257 62.711 61.300 0.257 0.000 1.363 39 I CB -0.542 37.624 38.000 0.276 0.000 1.051 39 I HN 0.251 nan 8.210 nan 0.000 0.413 40 A N 1.094 123.995 122.820 0.135 0.000 1.917 40 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 40 A C 2.433 180.061 177.584 0.075 0.000 1.182 40 A CA 2.217 54.316 52.037 0.102 0.000 0.633 40 A CB -1.513 17.552 19.000 0.109 0.000 0.819 40 A HN 0.487 nan 8.150 nan 0.000 0.448 41 G N -1.384 107.434 108.800 0.029 0.000 2.453 41 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.215 41 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.215 41 G C 1.485 176.382 174.900 -0.005 0.000 1.201 41 G CA 1.087 46.168 45.100 -0.033 0.000 0.784 41 G HN 0.644 nan 8.290 nan 0.000 0.545 42 H N -0.213 118.892 119.070 0.059 0.000 2.390 42 H HA -0.061 4.495 4.556 -0.000 0.000 0.298 42 H C 2.726 178.090 175.328 0.060 0.000 1.106 42 H CA 1.489 57.571 56.048 0.057 0.000 1.297 42 H CB -0.130 29.672 29.762 0.066 0.000 1.375 42 H HN 0.190 nan 8.280 nan 0.000 0.509 43 M N -0.026 119.689 119.600 0.191 0.000 2.132 43 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 43 M C 2.251 178.603 176.300 0.087 0.000 1.065 43 M CA 1.084 56.462 55.300 0.131 0.000 1.122 43 M CB -1.094 31.571 32.600 0.107 0.000 1.365 43 M HN 0.142 nan 8.290 nan 0.000 0.411 44 T N 0.336 114.932 114.554 0.070 0.000 2.803 44 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 44 T C 1.749 176.476 174.700 0.046 0.000 1.052 44 T CA 1.083 63.211 62.100 0.045 0.000 1.136 44 T CB -0.060 68.825 68.868 0.029 0.000 0.864 44 T HN 0.344 nan 8.240 nan 0.000 0.467 45 E N 0.917 121.154 120.200 0.062 0.000 2.028 45 E HA 0.032 4.382 4.350 -0.000 0.000 0.190 45 E C 2.364 179.000 176.600 0.061 0.000 0.984 45 E CA 0.721 57.159 56.400 0.062 0.000 0.800 45 E CB -0.331 29.424 29.700 0.092 0.000 0.758 45 E HN 0.491 nan 8.360 nan 0.000 0.448 46 I N 0.959 121.573 120.570 0.074 0.000 2.248 46 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 46 I C 2.576 178.721 176.117 0.047 0.000 1.107 46 I CA 1.118 62.454 61.300 0.060 0.000 1.373 46 I CB -0.288 37.753 38.000 0.069 0.000 1.055 46 I HN 0.097 nan 8.210 nan 0.000 0.418 47 M N -0.477 119.150 119.600 0.046 0.000 2.319 47 M HA -0.175 4.305 4.480 -0.000 0.000 0.265 47 M C 2.169 178.486 176.300 0.028 0.000 1.068 47 M CA 1.480 56.801 55.300 0.035 0.000 1.118 47 M CB -0.205 32.414 32.600 0.032 0.000 1.395 47 M HN 0.284 nan 8.290 nan 0.000 0.435 48 Q N 0.121 119.939 119.800 0.030 0.000 2.212 48 Q HA 0.000 4.340 4.340 -0.000 0.000 0.199 48 Q C 1.931 177.945 176.000 0.023 0.000 0.950 48 Q CA 0.852 56.669 55.803 0.024 0.000 0.863 48 Q CB 0.071 28.823 28.738 0.023 0.000 0.944 48 Q HN 0.505 nan 8.270 nan 0.000 0.465 49 L N 0.430 121.670 121.223 0.028 0.000 2.362 49 L HA -0.103 4.237 4.340 -0.000 0.000 0.219 49 L C 1.274 178.158 176.870 0.022 0.000 1.134 49 L CA 0.709 55.565 54.840 0.025 0.000 0.807 49 L CB 0.112 42.188 42.059 0.029 0.000 0.927 49 L HN 0.209 nan 8.230 nan 0.000 0.447 50 L N -0.599 120.637 121.223 0.023 0.000 2.872 50 L HA 0.201 4.541 4.340 -0.000 0.000 0.245 50 L C 0.099 176.979 176.870 0.017 0.000 1.211 50 L CA -0.360 54.492 54.840 0.021 0.000 1.013 50 L CB -0.160 41.913 42.059 0.024 0.000 1.326 50 L HN 0.208 nan 8.230 nan 0.000 0.525 51 N N 1.410 120.120 118.700 0.016 0.000 2.707 51 N HA -0.195 4.545 4.740 -0.000 0.000 0.253 51 N C -0.530 174.987 175.510 0.013 0.000 0.998 51 N CA 0.951 54.009 53.050 0.013 0.000 0.751 51 N CB -1.226 37.268 38.487 0.012 0.000 0.920 51 N HN 0.401 nan 8.380 nan 0.000 0.539 52 L N 0.434 121.666 121.223 0.014 0.000 2.265 52 L HA 0.214 4.554 4.340 -0.000 0.000 0.289 52 L C 0.767 177.644 176.870 0.011 0.000 1.033 52 L CA -0.793 54.055 54.840 0.013 0.000 0.814 52 L CB 1.120 43.188 42.059 0.015 0.000 1.203 52 L HN -0.083 nan 8.230 nan 0.000 0.423 53 D N 3.845 124.251 120.400 0.009 0.000 2.422 53 D HA -0.005 4.635 4.640 -0.000 0.000 0.263 53 D C 1.135 177.439 176.300 0.008 0.000 1.334 53 D CA 0.281 54.286 54.000 0.008 0.000 1.105 53 D CB 0.459 41.263 40.800 0.006 0.000 1.107 53 D HN 0.430 nan 8.370 nan 0.000 0.522 54 L N 2.187 123.415 121.223 0.009 0.000 2.642 54 L HA -0.099 4.241 4.340 -0.000 0.000 0.236 54 L C 2.216 179.090 176.870 0.007 0.000 1.169 54 L CA 0.490 55.335 54.840 0.009 0.000 0.851 54 L CB -0.386 41.680 42.059 0.011 0.000 0.968 54 L HN 0.392 nan 8.230 nan 0.000 0.453 55 A N -0.259 122.564 122.820 0.005 0.000 1.969 55 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 55 A C 0.991 178.577 177.584 0.003 0.000 1.169 55 A CA 0.529 52.568 52.037 0.004 0.000 0.635 55 A CB -0.408 18.594 19.000 0.003 0.000 0.810 55 A HN 0.415 nan 8.150 nan 0.000 0.445 56 D N 0.710 121.112 120.400 0.004 0.000 2.493 56 D HA 0.004 4.644 4.640 -0.000 0.000 0.240 56 D C 1.067 177.369 176.300 0.003 0.000 1.142 56 D CA 0.508 54.509 54.000 0.003 0.000 0.872 56 D CB 0.530 41.332 40.800 0.003 0.000 1.173 56 D HN 0.424 nan 8.370 nan 0.000 0.467 57 D N 1.943 122.344 120.400 0.002 0.000 2.190 57 D HA -0.242 4.398 4.640 -0.000 0.000 0.200 57 D C 1.384 177.686 176.300 0.003 0.000 0.992 57 D CA 1.043 55.044 54.000 0.002 0.000 0.854 57 D CB -0.216 40.585 40.800 0.000 0.000 0.936 57 D HN 0.311 nan 8.370 nan 0.000 0.462 58 S N -0.047 115.654 115.700 0.002 0.000 2.341 58 S HA 0.040 4.510 4.470 -0.000 0.000 0.216 58 S C 2.210 176.811 174.600 0.002 0.000 1.034 58 S CA 0.052 58.252 58.200 0.001 0.000 0.964 58 S CB -0.357 62.842 63.200 -0.002 0.000 0.882 58 S HN 0.227 nan 8.310 nan 0.000 0.469 59 L N 1.596 122.820 121.223 0.003 0.000 2.349 59 L HA -0.097 4.243 4.340 -0.000 0.000 0.220 59 L C 2.543 179.418 176.870 0.009 0.000 1.130 59 L CA 0.956 55.799 54.840 0.004 0.000 0.791 59 L CB -0.450 41.613 42.059 0.006 0.000 0.918 59 L HN 0.496 nan 8.230 nan 0.000 0.444 60 M N -0.432 119.173 119.600 0.009 0.000 2.082 60 M HA -0.243 4.237 4.480 -0.000 0.000 0.258 60 M C 2.046 178.359 176.300 0.022 0.000 1.069 60 M CA 1.817 57.124 55.300 0.012 0.000 1.102 60 M CB 0.034 32.639 32.600 0.008 0.000 1.336 60 M HN 0.162 nan 8.290 nan 0.000 0.404 61 E N -0.529 119.687 120.200 0.026 0.000 2.170 61 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 61 E C 1.865 178.495 176.600 0.049 0.000 0.981 61 E CA 1.263 57.694 56.400 0.051 0.000 0.830 61 E CB -0.507 29.225 29.700 0.054 0.000 0.775 61 E HN 0.523 nan 8.360 nan 0.000 0.470 62 T N 1.856 116.419 114.554 0.015 0.000 2.616 62 T HA -0.218 4.132 4.350 -0.000 0.000 0.261 62 T C -0.907 173.782 174.700 -0.017 0.000 1.105 62 T CA 2.622 64.715 62.100 -0.012 0.000 1.159 62 T CB -1.449 67.413 68.868 -0.011 0.000 0.856 62 T HN 0.142 nan 8.240 nan 0.000 0.449 63 P HA -0.190 nan 4.420 nan 0.000 0.217 63 P C 1.298 178.620 177.300 0.037 0.000 1.162 63 P CA 1.828 64.944 63.100 0.027 0.000 0.901 63 P CB -0.162 31.568 31.700 0.049 0.000 0.793 64 H N -0.340 118.716 119.070 -0.023 0.000 2.421 64 H HA -0.051 4.505 4.556 -0.000 0.000 0.298 64 H C 1.978 177.278 175.328 -0.047 0.000 1.087 64 H CA 1.629 57.663 56.048 -0.023 0.000 1.330 64 H CB -0.356 29.396 29.762 -0.017 0.000 1.388 64 H HN -0.049 nan 8.280 nan 0.000 0.526 65 R N -0.153 120.203 120.500 -0.240 0.000 2.070 65 R HA -0.073 4.267 4.340 -0.000 0.000 0.233 65 R C 2.579 178.690 176.300 -0.315 0.000 1.137 65 R CA 1.774 57.687 56.100 -0.313 0.000 0.945 65 R CB -0.355 29.842 30.300 -0.171 0.000 0.845 65 R HN 0.364 nan 8.270 nan 0.000 0.430 66 I N 0.835 121.237 120.570 -0.280 0.000 2.151 66 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 66 I C 2.693 178.475 176.117 -0.557 0.000 1.080 66 I CA 1.428 62.454 61.300 -0.458 0.000 1.339 66 I CB -0.531 37.251 38.000 -0.363 0.000 1.039 66 I HN 0.232 nan 8.210 nan 0.000 0.409 67 A N 0.707 123.368 122.820 -0.265 0.000 1.865 67 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 67 A C 2.435 179.965 177.584 -0.089 0.000 1.191 67 A CA 1.913 53.903 52.037 -0.078 0.000 0.623 67 A CB -0.592 18.430 19.000 0.036 0.000 0.826 67 A HN 0.287 nan 8.150 nan 0.000 0.444 68 K N -0.588 119.684 120.400 -0.213 0.000 2.063 68 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 68 K C 2.083 178.597 176.600 -0.145 0.000 1.048 68 K CA 1.856 58.029 56.287 -0.189 0.000 0.928 68 K CB -0.364 31.918 32.500 -0.362 0.000 0.713 68 K HN 0.581 nan 8.250 nan 0.000 0.442 69 M N -0.102 119.357 119.600 -0.234 0.000 2.159 69 M HA -0.217 4.263 4.480 -0.000 0.000 0.263 69 M C 1.616 177.832 176.300 -0.139 0.000 1.063 69 M CA 1.585 56.746 55.300 -0.232 0.000 1.110 69 M CB -0.112 32.288 32.600 -0.333 0.000 1.374 69 M HN 0.059 nan 8.290 nan 0.000 0.411 70 Y N -0.277 119.974 120.300 -0.083 0.000 2.130 70 Y HA -0.130 4.420 4.550 -0.000 0.000 0.287 70 Y C 2.467 178.459 175.900 0.154 0.000 1.124 70 Y CA 1.189 59.297 58.100 0.014 0.000 1.118 70 Y CB -1.475 37.135 38.460 0.249 0.000 0.994 70 Y HN 0.012 nan 8.280 nan 0.000 0.497 71 V N 0.376 120.467 119.914 0.296 0.000 2.223 71 V HA -0.258 3.862 4.120 -0.000 0.000 0.244 71 V C 1.643 177.813 176.094 0.127 0.000 1.045 71 V CA 2.319 64.740 62.300 0.202 0.000 1.000 71 V CB -0.569 31.344 31.823 0.150 0.000 0.635 71 V HN 0.335 nan 8.190 nan 0.000 0.445 72 D N -1.297 119.144 120.400 0.067 0.000 2.340 72 D HA 0.064 4.704 4.640 -0.000 0.000 0.220 72 D C 1.458 177.759 176.300 0.002 0.000 1.039 72 D CA 0.414 54.434 54.000 0.033 0.000 0.866 72 D CB 0.696 41.504 40.800 0.014 0.000 0.913 72 D HN 0.641 nan 8.370 nan 0.000 0.523 73 E N 0.163 120.349 120.200 -0.023 0.000 3.190 73 E HA 0.144 4.494 4.350 -0.000 0.000 0.249 73 E C 1.944 178.474 176.600 -0.117 0.000 1.067 73 E CA -0.375 55.981 56.400 -0.073 0.000 0.919 73 E CB 0.045 29.679 29.700 -0.109 0.000 3.128 73 E HN -0.012 nan 8.360 nan 0.000 0.585 74 I N -0.377 120.049 120.570 -0.240 0.000 2.761 74 I HA -0.148 4.022 4.170 -0.000 0.000 0.266 74 I C 0.787 176.708 176.117 -0.327 0.000 1.239 74 I CA 1.425 62.510 61.300 -0.360 0.000 1.451 74 I CB -0.200 37.466 38.000 -0.556 0.000 1.096 74 I HN 0.043 nan 8.210 nan 0.000 0.465 75 F N 1.098 121.007 119.950 -0.069 0.000 2.746 75 F HA 0.212 4.739 4.527 -0.000 0.000 0.320 75 F C 2.437 178.168 175.800 -0.115 0.000 1.097 75 F CA -0.198 57.735 58.000 -0.111 0.000 1.195 75 F CB -0.529 38.413 39.000 -0.096 0.000 1.056 75 F HN 0.127 nan 8.300 nan 0.000 0.562 76 S N -0.308 115.431 115.700 0.064 0.000 2.461 76 S HA -0.194 4.276 4.470 -0.000 0.000 0.246 76 S C 2.197 176.761 174.600 -0.061 0.000 1.007 76 S CA 1.455 59.667 58.200 0.020 0.000 0.976 76 S CB -1.015 62.193 63.200 0.013 0.000 0.763 76 S HN 0.384 nan 8.310 nan 0.000 0.508 77 G N 0.683 109.345 108.800 -0.230 0.000 2.813 77 G HA2 0.256 4.216 3.960 -0.000 0.000 0.209 77 G HA3 0.256 4.216 3.960 -0.000 0.000 0.209 77 G C 1.158 175.617 174.900 -0.734 0.000 1.150 77 G CA 0.101 44.751 45.100 -0.749 0.000 0.785 77 G HN 0.550 nan 8.290 nan 0.000 0.535 78 L N -0.049 121.004 121.223 -0.283 0.000 2.395 78 L HA 0.129 4.469 4.340 -0.000 0.000 0.218 78 L C 0.585 177.437 176.870 -0.030 0.000 1.130 78 L CA 0.276 55.025 54.840 -0.153 0.000 0.826 78 L CB 0.139 42.143 42.059 -0.092 0.000 0.941 78 L HN 0.084 nan 8.230 nan 0.000 0.451 79 D N -1.324 119.082 120.400 0.010 0.000 2.473 79 D HA 0.066 4.706 4.640 -0.000 0.000 0.226 79 D C 0.607 177.046 176.300 0.232 0.000 1.089 79 D CA -0.574 53.501 54.000 0.124 0.000 0.883 79 D CB 0.560 41.418 40.800 0.098 0.000 1.029 79 D HN -0.012 nan 8.370 nan 0.000 0.517 80 Y N 2.379 122.798 120.300 0.198 0.000 2.738 80 Y HA -0.101 4.449 4.550 -0.000 0.000 0.293 80 Y C 2.195 178.157 175.900 0.103 0.000 1.156 80 Y CA 0.966 59.187 58.100 0.202 0.000 1.410 80 Y CB -0.231 38.232 38.460 0.004 0.000 0.966 80 Y HN 0.596 nan 8.280 nan 0.000 0.568 81 A N -0.513 122.434 122.820 0.213 0.000 2.206 81 A HA -0.072 4.248 4.320 -0.000 0.000 0.211 81 A C 1.852 179.508 177.584 0.120 0.000 1.158 81 A CA 0.957 53.073 52.037 0.131 0.000 0.761 81 A CB -0.188 18.870 19.000 0.097 0.000 0.801 81 A HN 0.384 nan 8.150 nan 0.000 0.473 82 N N -1.386 117.415 118.700 0.168 0.000 2.282 82 N HA 0.093 4.833 4.740 -0.000 0.000 0.185 82 N C -0.139 175.385 175.510 0.023 0.000 1.099 82 N CA -0.215 52.919 53.050 0.141 0.000 0.878 82 N CB 0.057 38.671 38.487 0.211 0.000 0.993 82 N HN 0.454 nan 8.380 nan 0.000 0.481 83 F N 4.948 124.687 119.950 -0.352 0.000 2.623 83 F HA 0.007 4.534 4.527 -0.000 0.000 0.386 83 F C -1.375 174.165 175.800 -0.433 0.000 1.068 83 F CA -1.309 56.160 58.000 -0.885 0.000 1.265 83 F CB 0.302 38.865 39.000 -0.729 0.000 1.026 83 F HN 0.046 nan 8.300 nan 0.000 0.568 84 P HA -0.010 nan 4.420 nan 0.000 0.270 84 P C -1.522 175.631 177.300 -0.244 0.000 1.227 84 P CA -0.185 62.632 63.100 -0.472 0.000 0.788 84 P CB 0.488 31.861 31.700 -0.545 0.000 0.926 85 K N 1.710 122.035 120.400 -0.126 0.000 2.262 85 K HA 0.403 4.723 4.320 -0.000 0.000 0.282 85 K C 0.099 176.670 176.600 -0.048 0.000 1.066 85 K CA -0.412 55.852 56.287 -0.038 0.000 0.901 85 K CB 0.299 32.784 32.500 -0.025 0.000 1.089 85 K HN 0.396 nan 8.250 nan 0.000 0.476 86 I N 2.497 123.065 120.570 -0.003 0.000 2.396 86 I HA 0.103 4.273 4.170 -0.000 0.000 0.292 86 I C 0.517 176.638 176.117 0.006 0.000 0.999 86 I CA -0.249 61.047 61.300 -0.006 0.000 1.310 86 I CB 1.525 39.548 38.000 0.039 0.000 1.404 86 I HN 0.585 nan 8.210 nan 0.000 0.496 87 T N 6.441 120.993 114.554 -0.004 0.000 2.879 87 T HA 0.699 5.049 4.350 -0.000 0.000 0.290 87 T C -0.779 173.926 174.700 0.009 0.000 0.993 87 T CA -0.702 61.401 62.100 0.005 0.000 0.975 87 T CB 0.763 69.632 68.868 0.002 0.000 0.981 87 T HN 0.394 nan 8.240 nan 0.000 0.439 88 L N 3.489 124.721 121.223 0.015 0.000 2.286 88 L HA 0.788 5.128 4.340 -0.000 0.000 0.265 88 L C -0.468 176.419 176.870 0.027 0.000 1.012 88 L CA -1.566 53.288 54.840 0.023 0.000 0.818 88 L CB 1.846 43.919 42.059 0.024 0.000 1.337 88 L HN 0.589 nan 8.230 nan 0.000 0.438 89 I N -0.023 120.569 120.570 0.036 0.000 2.607 89 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 89 I C -0.199 175.942 176.117 0.040 0.000 1.129 89 I CA -0.543 60.778 61.300 0.034 0.000 1.042 89 I CB 2.519 40.540 38.000 0.035 0.000 1.242 89 I HN 0.676 nan 8.210 nan 0.000 0.421 90 E N 3.522 123.742 120.200 0.032 0.000 2.534 90 E HA -0.170 4.180 4.350 -0.000 0.000 0.264 90 E C -0.002 176.620 176.600 0.036 0.000 0.981 90 E CA 0.254 56.673 56.400 0.032 0.000 0.948 90 E CB 0.469 30.183 29.700 0.024 0.000 0.934 90 E HN 0.415 nan 8.360 nan 0.000 0.459 91 N N 3.382 122.105 118.700 0.039 0.000 3.124 91 N HA 0.017 4.757 4.740 -0.000 0.000 0.284 91 N C 0.056 175.582 175.510 0.027 0.000 1.209 91 N CA 0.172 53.246 53.050 0.039 0.000 1.149 91 N CB 0.270 38.785 38.487 0.046 0.000 1.434 91 N HN 0.356 nan 8.380 nan 0.000 0.529 92 K N 0.860 121.274 120.400 0.023 0.000 2.076 92 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 92 K C 1.289 177.897 176.600 0.014 0.000 1.051 92 K CA 1.208 57.506 56.287 0.017 0.000 0.949 92 K CB 0.055 32.565 32.500 0.016 0.000 0.726 92 K HN 0.368 nan 8.250 nan 0.000 0.443 93 M N 1.020 120.629 119.600 0.015 0.000 2.346 93 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 93 M C -0.074 176.231 176.300 0.008 0.000 1.064 93 M CA 1.183 56.489 55.300 0.011 0.000 1.083 93 M CB -0.465 32.142 32.600 0.012 0.000 1.399 93 M HN -0.073 nan 8.290 nan 0.000 0.435 94 K N -0.474 119.932 120.400 0.010 0.000 3.239 94 K HA -0.084 4.236 4.320 -0.000 0.000 0.270 94 K C -1.185 175.415 176.600 -0.000 0.000 1.083 94 K CA 0.065 56.356 56.287 0.006 0.000 0.782 94 K CB -2.349 30.154 32.500 0.004 0.000 1.290 94 K HN 0.192 nan 8.250 nan 0.000 0.474 95 V N 2.063 121.976 119.914 -0.002 0.000 2.403 95 V HA -0.005 4.115 4.120 -0.000 0.000 0.265 95 V C 1.334 177.412 176.094 -0.027 0.000 1.034 95 V CA 0.650 62.940 62.300 -0.017 0.000 1.036 95 V CB 0.517 32.325 31.823 -0.026 0.000 1.032 95 V HN 0.478 nan 8.190 nan 0.000 0.478 96 D N 2.360 122.743 120.400 -0.027 0.000 2.402 96 D HA 0.102 4.742 4.640 -0.000 0.000 0.216 96 D C 0.261 176.534 176.300 -0.044 0.000 1.128 96 D CA -0.237 53.743 54.000 -0.034 0.000 0.833 96 D CB 0.761 41.547 40.800 -0.025 0.000 0.971 96 D HN 0.456 nan 8.370 nan 0.000 0.503 97 E N 1.089 121.261 120.200 -0.047 0.000 2.227 97 E HA 0.296 4.646 4.350 -0.000 0.000 0.268 97 E C 0.630 177.193 176.600 -0.062 0.000 0.907 97 E CA -0.784 55.592 56.400 -0.039 0.000 0.786 97 E CB 2.326 32.015 29.700 -0.018 0.000 1.191 97 E HN 0.253 nan 8.360 nan 0.000 0.411 98 M N -0.374 119.214 119.600 -0.020 0.000 2.252 98 M HA 0.235 4.715 4.480 -0.000 0.000 0.333 98 M C -0.307 175.953 176.300 -0.068 0.000 1.111 98 M CA -0.141 55.152 55.300 -0.010 0.000 1.140 98 M CB 0.078 32.805 32.600 0.212 0.000 1.538 98 M HN -0.048 nan 8.290 nan 0.000 0.448 99 V N 2.555 122.348 119.914 -0.201 0.000 2.417 99 V HA 0.441 4.561 4.120 -0.000 0.000 0.291 99 V C -0.219 175.884 176.094 0.015 0.000 1.024 99 V CA -0.459 61.757 62.300 -0.140 0.000 0.861 99 V CB 1.821 33.480 31.823 -0.274 0.000 0.985 99 V HN 1.027 nan 8.190 nan 0.000 0.436 100 T N 4.323 118.923 114.554 0.077 0.000 2.792 100 T HA 0.570 4.920 4.350 -0.000 0.000 0.280 100 T C -0.474 174.295 174.700 0.115 0.000 0.990 100 T CA -0.467 61.709 62.100 0.128 0.000 0.960 100 T CB 1.644 70.593 68.868 0.135 0.000 0.939 100 T HN 0.292 nan 8.240 nan 0.000 0.439 101 V N 5.236 125.229 119.914 0.131 0.000 2.334 101 V HA 0.481 4.601 4.120 -0.000 0.000 0.281 101 V C 0.369 176.518 176.094 0.091 0.000 1.016 101 V CA -0.946 61.414 62.300 0.100 0.000 0.832 101 V CB 0.831 32.714 31.823 0.100 0.000 0.999 101 V HN 0.829 nan 8.190 nan 0.000 0.439 102 R N 2.607 123.150 120.500 0.072 0.000 2.720 102 R HA 0.584 4.924 4.340 -0.000 0.000 0.272 102 R C -0.670 175.656 176.300 0.044 0.000 0.991 102 R CA -0.719 55.418 56.100 0.063 0.000 1.010 102 R CB 1.006 31.351 30.300 0.075 0.000 1.141 102 R HN 0.584 nan 8.270 nan 0.000 0.494 103 D N 0.811 121.230 120.400 0.033 0.000 2.705 103 D HA -0.152 4.488 4.640 -0.000 0.000 0.240 103 D C -0.488 175.818 176.300 0.011 0.000 1.137 103 D CA 0.931 54.939 54.000 0.014 0.000 0.677 103 D CB -0.798 40.008 40.800 0.009 0.000 1.049 103 D HN 0.493 nan 8.370 nan 0.000 0.427 104 I N 0.887 121.468 120.570 0.019 0.000 2.416 104 I HA 0.003 4.173 4.170 -0.000 0.000 0.288 104 I C 1.233 177.354 176.117 0.007 0.000 1.051 104 I CA -0.031 61.279 61.300 0.017 0.000 1.375 104 I CB 1.009 39.027 38.000 0.029 0.000 1.407 104 I HN -0.186 nan 8.210 nan 0.000 0.516 105 T N 7.966 122.520 114.554 -0.000 0.000 2.793 105 T HA 0.168 4.518 4.350 -0.000 0.000 0.289 105 T C -0.203 174.494 174.700 -0.004 0.000 0.956 105 T CA 0.150 62.245 62.100 -0.007 0.000 1.177 105 T CB -0.038 68.823 68.868 -0.012 0.000 0.897 105 T HN 0.319 nan 8.240 nan 0.000 0.533 106 L N 5.420 126.639 121.223 -0.005 0.000 2.342 106 L HA 0.531 4.871 4.340 -0.000 0.000 0.276 106 L C 0.090 176.951 176.870 -0.014 0.000 0.997 106 L CA -0.577 54.261 54.840 -0.002 0.000 0.838 106 L CB 1.173 43.236 42.059 0.006 0.000 1.224 106 L HN 0.682 nan 8.230 nan 0.000 0.416 107 T N 0.797 115.340 114.554 -0.020 0.000 2.779 107 T HA 0.677 5.027 4.350 -0.000 0.000 0.280 107 T C -0.345 174.334 174.700 -0.035 0.000 0.987 107 T CA -0.530 61.551 62.100 -0.033 0.000 0.966 107 T CB 1.824 70.666 68.868 -0.044 0.000 0.933 107 T HN 0.514 nan 8.240 nan 0.000 0.442 108 S N 1.255 116.932 115.700 -0.038 0.000 2.705 108 S HA 0.819 5.289 4.470 -0.000 0.000 0.280 108 S C -1.264 173.322 174.600 -0.025 0.000 1.174 108 S CA -0.669 57.513 58.200 -0.030 0.000 0.823 108 S CB 1.828 65.017 63.200 -0.018 0.000 1.162 108 S HN 0.926 nan 8.310 nan 0.000 0.487 109 T N 1.518 116.074 114.554 0.005 0.000 2.921 109 T HA 0.389 4.739 4.350 -0.000 0.000 0.297 109 T C -0.242 174.518 174.700 0.100 0.000 1.013 109 T CA -0.537 61.583 62.100 0.033 0.000 0.990 109 T CB 0.347 69.198 68.868 -0.028 0.000 1.023 109 T HN 0.948 nan 8.240 nan 0.000 0.447 110 C N 3.339 122.749 119.300 0.183 0.000 2.629 110 C HA 0.333 4.793 4.460 -0.000 0.000 0.410 110 C C 1.856 177.027 174.990 0.302 0.000 1.339 110 C CA -0.465 58.724 59.018 0.286 0.000 1.810 110 C CB -0.680 27.294 27.740 0.389 0.000 2.549 110 C HN 1.085 nan 8.230 nan 0.000 0.589 111 E N 1.488 121.845 120.200 0.262 0.000 2.268 111 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 111 E C 1.012 177.729 176.600 0.196 0.000 0.995 111 E CA 1.583 58.111 56.400 0.214 0.000 0.836 111 E CB -0.387 29.336 29.700 0.039 0.000 0.763 111 E HN 0.949 nan 8.360 nan 0.000 0.491 112 H N -0.067 119.073 119.070 0.116 0.000 2.389 112 H HA 0.026 4.582 4.556 -0.000 0.000 0.299 112 H C 1.327 176.521 175.328 -0.223 0.000 1.081 112 H CA 1.743 57.738 56.048 -0.089 0.000 1.345 112 H CB 0.126 29.785 29.762 -0.172 0.000 1.393 112 H HN 0.319 nan 8.280 nan 0.000 0.520 113 H N -2.388 116.882 119.070 0.334 0.000 3.241 113 H HA 0.108 4.664 4.556 -0.000 0.000 0.260 113 H C -0.162 175.396 175.328 0.384 0.000 1.084 113 H CA 0.094 56.296 56.048 0.257 0.000 1.203 113 H CB 0.825 30.713 29.762 0.209 0.000 1.524 113 H HN 0.124 nan 8.280 nan 0.000 0.521 114 F N 0.825 120.912 119.950 0.228 0.000 3.056 114 F HA -0.200 4.327 4.527 -0.000 0.000 0.301 114 F C -0.369 175.552 175.800 0.201 0.000 0.907 114 F CA -0.034 58.091 58.000 0.209 0.000 1.113 114 F CB -1.975 37.130 39.000 0.175 0.000 1.123 114 F HN -0.184 nan 8.300 nan 0.000 0.661 115 V N -0.321 119.796 119.914 0.339 0.000 2.815 115 V HA 0.483 4.603 4.120 -0.000 0.000 0.314 115 V C 0.818 177.016 176.094 0.175 0.000 1.064 115 V CA -0.877 61.566 62.300 0.239 0.000 0.952 115 V CB 2.177 34.151 31.823 0.253 0.000 1.020 115 V HN 0.211 nan 8.190 nan 0.000 0.439 116 T N 4.612 119.236 114.554 0.118 0.000 2.934 116 T HA 0.232 4.582 4.350 -0.000 0.000 0.321 116 T C -0.180 174.611 174.700 0.151 0.000 1.080 116 T CA 0.787 62.931 62.100 0.073 0.000 1.132 116 T CB -0.104 68.732 68.868 -0.053 0.000 1.039 116 T HN 0.396 nan 8.240 nan 0.000 0.543 117 I N 2.373 122.977 120.570 0.058 0.000 2.468 117 I HA 0.245 4.415 4.170 -0.000 0.000 0.284 117 I C -0.609 175.501 176.117 -0.010 0.000 1.038 117 I CA -0.806 60.465 61.300 -0.047 0.000 1.083 117 I CB 1.890 39.772 38.000 -0.196 0.000 1.223 117 I HN 0.534 nan 8.210 nan 0.000 0.443 118 D N 4.712 125.153 120.400 0.068 0.000 2.193 118 D HA 0.735 5.375 4.640 -0.000 0.000 0.244 118 D C -0.106 176.194 176.300 -0.000 0.000 1.064 118 D CA 0.127 54.166 54.000 0.065 0.000 0.845 118 D CB 1.724 42.642 40.800 0.196 0.000 1.148 118 D HN 0.688 nan 8.370 nan 0.000 0.464 119 G N 1.659 110.451 108.800 -0.013 0.000 2.663 119 G HA2 0.613 4.573 3.960 -0.000 0.000 0.299 119 G HA3 0.613 4.573 3.960 -0.000 0.000 0.299 119 G C -1.476 173.414 174.900 -0.017 0.000 1.372 119 G CA -0.763 44.324 45.100 -0.021 0.000 0.781 119 G HN 0.330 nan 8.290 nan 0.000 0.491 120 K N -0.761 119.630 120.400 -0.014 0.000 2.535 120 K HA 0.761 5.081 4.320 -0.000 0.000 0.251 120 K C -0.750 175.851 176.600 0.002 0.000 0.942 120 K CA -0.186 56.094 56.287 -0.011 0.000 0.798 120 K CB 2.118 34.601 32.500 -0.027 0.000 1.267 120 K HN 0.941 nan 8.250 nan 0.000 0.434 121 A N 1.740 124.569 122.820 0.016 0.000 2.355 121 A HA 0.745 5.065 4.320 -0.000 0.000 0.317 121 A C -0.863 176.749 177.584 0.047 0.000 1.094 121 A CA -0.577 51.480 52.037 0.034 0.000 0.764 121 A CB 1.153 20.179 19.000 0.043 0.000 1.230 121 A HN 0.527 nan 8.150 nan 0.000 0.448 122 T N 1.796 116.389 114.554 0.065 0.000 2.779 122 T HA 0.565 4.915 4.350 -0.000 0.000 0.280 122 T C -0.517 174.288 174.700 0.176 0.000 0.987 122 T CA -0.254 61.903 62.100 0.094 0.000 0.966 122 T CB 1.046 69.933 68.868 0.031 0.000 0.933 122 T HN 0.484 nan 8.240 nan 0.000 0.442 123 V N 2.152 122.164 119.914 0.162 0.000 2.680 123 V HA 0.951 5.071 4.120 -0.000 0.000 0.309 123 V C -0.230 175.961 176.094 0.162 0.000 1.052 123 V CA -0.814 61.568 62.300 0.137 0.000 0.908 123 V CB 1.780 33.660 31.823 0.095 0.000 1.001 123 V HN 1.097 nan 8.190 nan 0.000 0.431 124 A N 3.683 126.527 122.820 0.040 0.000 2.587 124 A HA 1.031 5.351 4.320 -0.000 0.000 0.293 124 A C -1.598 176.052 177.584 0.111 0.000 1.087 124 A CA -0.589 51.478 52.037 0.050 0.000 0.692 124 A CB 2.156 21.120 19.000 -0.060 0.000 1.291 124 A HN 1.727 nan 8.150 nan 0.000 0.407 125 Y N -1.342 119.042 120.300 0.141 0.000 2.662 125 Y HA 0.712 5.262 4.550 0.000 0.000 0.334 125 Y C -1.836 174.215 175.900 0.252 0.000 1.185 125 Y CA -1.435 56.829 58.100 0.275 0.000 1.074 125 Y CB 0.699 39.243 38.460 0.140 0.000 1.330 125 Y HN 0.551 nan 8.280 nan 0.000 0.458 126 I N 3.770 124.421 120.570 0.135 0.000 2.328 126 I HA 0.395 4.565 4.170 -0.000 0.000 0.287 126 I C -2.526 173.610 176.117 0.031 0.000 1.012 126 I CA -2.132 59.123 61.300 -0.075 0.000 1.195 126 I CB 1.605 39.550 38.000 -0.091 0.000 1.350 126 I HN 0.375 nan 8.210 nan 0.000 0.464 127 P HA 0.040 nan 4.420 nan 0.000 0.264 127 P C -0.075 177.282 177.300 0.095 0.000 1.193 127 P CA 0.190 63.374 63.100 0.140 0.000 0.763 127 P CB 1.128 32.858 31.700 0.050 0.000 0.810 128 K N 2.503 122.977 120.400 0.122 0.000 3.533 128 K HA 0.085 4.405 4.320 -0.000 0.000 0.215 128 K C 0.623 177.258 176.600 0.059 0.000 1.143 128 K CA 0.043 56.371 56.287 0.069 0.000 1.479 128 K CB 0.054 32.592 32.500 0.063 0.000 2.075 128 K HN 0.221 nan 8.250 nan 0.000 0.476 129 D N 0.597 121.031 120.400 0.057 0.000 2.350 129 D HA 0.047 4.687 4.640 -0.000 0.000 0.213 129 D C -0.103 176.229 176.300 0.053 0.000 1.031 129 D CA 0.288 54.315 54.000 0.045 0.000 0.861 129 D CB 0.836 41.656 40.800 0.034 0.000 0.926 129 D HN 0.263 nan 8.370 nan 0.000 0.520 130 S N -0.978 114.768 115.700 0.076 0.000 2.618 130 S HA 0.604 5.074 4.470 -0.000 0.000 0.277 130 S C -0.821 173.860 174.600 0.135 0.000 1.138 130 S CA -0.786 57.463 58.200 0.081 0.000 0.844 130 S CB 2.655 65.889 63.200 0.058 0.000 1.127 130 S HN -0.196 nan 8.310 nan 0.000 0.474 131 V N 2.265 122.253 119.914 0.123 0.000 2.357 131 V HA 0.397 4.517 4.120 -0.000 0.000 0.281 131 V C -0.236 175.932 176.094 0.124 0.000 1.015 131 V CA -0.604 61.803 62.300 0.179 0.000 0.827 131 V CB 0.837 32.737 31.823 0.128 0.000 1.018 131 V HN 0.865 nan 8.190 nan 0.000 0.432 132 I N 3.161 123.787 120.570 0.093 0.000 2.754 132 I HA 0.218 4.388 4.170 -0.000 0.000 0.285 132 I C 1.406 177.552 176.117 0.048 0.000 1.166 132 I CA 0.327 61.635 61.300 0.013 0.000 1.417 132 I CB 0.761 38.701 38.000 -0.101 0.000 1.382 132 I HN 0.696 nan 8.210 nan 0.000 0.588 133 G N 5.078 113.892 108.800 0.023 0.000 2.365 133 G HA2 0.215 4.175 3.960 -0.000 0.000 0.249 133 G HA3 0.215 4.175 3.960 -0.000 0.000 0.249 133 G C 0.952 175.868 174.900 0.027 0.000 1.288 133 G CA -0.464 44.652 45.100 0.027 0.000 0.887 133 G HN 0.698 nan 8.290 nan 0.000 0.524 134 L N 2.400 123.650 121.223 0.046 0.000 2.010 134 L HA -0.280 4.060 4.340 -0.000 0.000 0.219 134 L C 3.226 180.111 176.870 0.025 0.000 1.077 134 L CA 2.176 57.047 54.840 0.051 0.000 0.773 134 L CB -0.560 41.530 42.059 0.051 0.000 0.892 134 L HN 0.722 nan 8.230 nan 0.000 0.436 135 S N -0.954 114.752 115.700 0.009 0.000 2.465 135 S HA -0.155 4.315 4.470 -0.000 0.000 0.241 135 S C 1.820 176.404 174.600 -0.026 0.000 1.000 135 S CA 0.769 58.965 58.200 -0.006 0.000 0.964 135 S CB -0.296 62.897 63.200 -0.012 0.000 0.763 135 S HN 0.332 nan 8.310 nan 0.000 0.512 136 K N 1.659 122.040 120.400 -0.032 0.000 2.097 136 K HA 0.141 4.461 4.320 -0.000 0.000 0.205 136 K C 2.017 178.581 176.600 -0.061 0.000 1.050 136 K CA 1.082 57.331 56.287 -0.064 0.000 0.938 136 K CB -0.725 31.739 32.500 -0.061 0.000 0.718 136 K HN 0.503 nan 8.250 nan 0.000 0.442 137 I N 1.777 122.331 120.570 -0.027 0.000 2.286 137 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 137 I C 1.986 178.105 176.117 0.004 0.000 1.115 137 I CA 1.085 62.380 61.300 -0.007 0.000 1.392 137 I CB -0.409 37.607 38.000 0.026 0.000 1.065 137 I HN 0.243 nan 8.210 nan 0.000 0.418 138 N N 0.929 119.628 118.700 -0.001 0.000 2.062 138 N HA -0.138 4.602 4.740 -0.000 0.000 0.191 138 N C 1.956 177.456 175.510 -0.016 0.000 1.042 138 N CA 1.041 54.091 53.050 0.001 0.000 0.845 138 N CB -0.203 38.282 38.487 -0.003 0.000 1.024 138 N HN 0.357 nan 8.380 nan 0.000 0.424 139 R N 1.130 121.599 120.500 -0.051 0.000 2.112 139 R HA -0.129 4.211 4.340 -0.000 0.000 0.242 139 R C 2.382 178.615 176.300 -0.112 0.000 1.137 139 R CA 1.198 57.242 56.100 -0.094 0.000 0.944 139 R CB -0.712 29.499 30.300 -0.147 0.000 0.857 139 R HN 0.313 nan 8.270 nan 0.000 0.435 140 I N 0.483 120.977 120.570 -0.126 0.000 2.163 140 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 140 I C 2.489 178.685 176.117 0.131 0.000 1.085 140 I CA 1.252 62.505 61.300 -0.080 0.000 1.347 140 I CB -0.414 37.580 38.000 -0.010 0.000 1.044 140 I HN -0.009 nan 8.210 nan 0.000 0.408 141 V N 0.367 120.347 119.914 0.111 0.000 2.255 141 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 141 V C 2.487 178.655 176.094 0.124 0.000 1.051 141 V CA 1.754 64.138 62.300 0.141 0.000 1.018 141 V CB -0.655 31.216 31.823 0.080 0.000 0.641 141 V HN 0.462 nan 8.190 nan 0.000 0.445 142 Q N -1.320 118.517 119.800 0.062 0.000 2.291 142 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 142 Q C 1.951 177.968 176.000 0.029 0.000 0.976 142 Q CA 1.451 57.273 55.803 0.032 0.000 0.875 142 Q CB -0.395 28.345 28.738 0.004 0.000 0.927 142 Q HN 0.714 nan 8.270 nan 0.000 0.450 143 F N 0.302 120.163 119.950 -0.148 0.000 2.022 143 F HA -0.179 4.348 4.527 -0.000 0.000 0.293 143 F C 1.664 177.346 175.800 -0.197 0.000 1.142 143 F CA 1.203 59.039 58.000 -0.273 0.000 1.177 143 F CB -0.590 38.082 39.000 -0.546 0.000 0.982 143 F HN -0.073 nan 8.300 nan 0.000 0.473 144 F N 0.797 120.686 119.950 -0.102 0.000 2.408 144 F HA -0.022 4.505 4.527 -0.000 0.000 0.300 144 F C 2.431 178.149 175.800 -0.136 0.000 1.090 144 F CA 0.849 58.740 58.000 -0.183 0.000 1.427 144 F CB -1.428 37.598 39.000 0.043 0.000 1.070 144 F HN 0.135 nan 8.300 nan 0.000 0.549 145 A N -0.927 121.934 122.820 0.068 0.000 1.968 145 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 145 A C 1.423 178.994 177.584 -0.021 0.000 1.169 145 A CA 0.588 52.644 52.037 0.032 0.000 0.638 145 A CB -0.339 18.678 19.000 0.028 0.000 0.812 145 A HN 0.172 nan 8.150 nan 0.000 0.446 146 Q N 1.142 120.892 119.800 -0.083 0.000 2.837 146 Q HA 0.376 4.716 4.340 -0.000 0.000 0.235 146 Q C -0.736 175.241 176.000 -0.037 0.000 1.348 146 Q CA 0.396 56.154 55.803 -0.076 0.000 0.990 146 Q CB -0.108 28.567 28.738 -0.106 0.000 1.570 146 Q HN 0.553 nan 8.270 nan 0.000 0.575 147 R N 0.681 121.217 120.500 0.061 0.000 2.728 147 R HA 0.342 4.682 4.340 -0.000 0.000 0.274 147 R C -2.992 173.359 176.300 0.086 0.000 1.032 147 R CA -1.972 54.177 56.100 0.081 0.000 0.866 147 R CB 1.016 31.283 30.300 -0.055 0.000 1.263 147 R HN 0.067 nan 8.270 nan 0.000 0.475 148 P HA 0.070 nan 4.420 nan 0.000 0.269 148 P C -0.860 176.426 177.300 -0.022 0.000 1.252 148 P CA 0.123 63.149 63.100 -0.122 0.000 0.780 148 P CB 0.696 32.173 31.700 -0.372 0.000 0.829 149 Q N 1.529 121.359 119.800 0.051 0.000 2.418 149 Q HA 0.646 4.986 4.340 -0.000 0.000 0.276 149 Q C -0.822 175.266 176.000 0.146 0.000 1.081 149 Q CA -0.948 54.902 55.803 0.079 0.000 0.864 149 Q CB 2.405 31.185 28.738 0.070 0.000 1.384 149 Q HN 0.080 nan 8.270 nan 0.000 0.467 150 V N 1.434 121.429 119.914 0.135 0.000 2.569 150 V HA 0.110 4.230 4.120 -0.000 0.000 0.301 150 V C 0.985 177.157 176.094 0.130 0.000 1.044 150 V CA -0.347 62.054 62.300 0.168 0.000 0.874 150 V CB 1.797 33.707 31.823 0.146 0.000 1.002 150 V HN 0.774 nan 8.190 nan 0.000 0.424 151 Q N 2.289 122.190 119.800 0.169 0.000 2.077 151 Q HA -0.250 4.090 4.340 -0.000 0.000 0.206 151 Q C 1.586 177.633 176.000 0.079 0.000 0.989 151 Q CA 2.559 58.442 55.803 0.133 0.000 0.853 151 Q CB 0.266 29.124 28.738 0.200 0.000 0.907 151 Q HN 0.888 nan 8.270 nan 0.000 0.418 152 E N -0.085 120.154 120.200 0.065 0.000 2.130 152 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 152 E C 1.893 178.508 176.600 0.026 0.000 0.998 152 E CA 1.374 57.797 56.400 0.039 0.000 0.806 152 E CB -0.150 29.568 29.700 0.030 0.000 0.738 152 E HN 0.222 nan 8.360 nan 0.000 0.459 153 R N 0.199 120.717 120.500 0.029 0.000 2.062 153 R HA -0.051 4.289 4.340 -0.000 0.000 0.226 153 R C 2.248 178.540 176.300 -0.013 0.000 1.125 153 R CA 0.756 56.861 56.100 0.007 0.000 0.966 153 R CB -0.303 30.008 30.300 0.017 0.000 0.861 153 R HN 0.226 nan 8.270 nan 0.000 0.433 154 L N 1.245 122.475 121.223 0.012 0.000 2.189 154 L HA -0.145 4.195 4.340 -0.000 0.000 0.214 154 L C 1.696 178.556 176.870 -0.017 0.000 1.097 154 L CA 1.989 56.832 54.840 0.005 0.000 0.764 154 L CB -0.531 41.553 42.059 0.041 0.000 0.900 154 L HN 0.159 nan 8.230 nan 0.000 0.436 155 T N -1.196 113.355 114.554 -0.004 0.000 2.812 155 T HA -0.109 4.241 4.350 -0.000 0.000 0.264 155 T C 1.808 176.485 174.700 -0.039 0.000 1.042 155 T CA 1.078 63.175 62.100 -0.005 0.000 1.140 155 T CB -0.120 68.757 68.868 0.016 0.000 0.870 155 T HN 0.368 nan 8.240 nan 0.000 0.445 156 Q N 1.537 121.308 119.800 -0.049 0.000 2.030 156 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 156 Q C 2.492 178.415 176.000 -0.129 0.000 0.986 156 Q CA 1.584 57.347 55.803 -0.066 0.000 0.843 156 Q CB -0.534 28.172 28.738 -0.053 0.000 0.904 156 Q HN 0.669 nan 8.270 nan 0.000 0.420 157 Q N 0.158 119.829 119.800 -0.215 0.000 2.077 157 Q HA -0.167 4.173 4.340 -0.000 0.000 0.206 157 Q C 2.246 177.949 176.000 -0.494 0.000 0.989 157 Q CA 1.367 56.898 55.803 -0.454 0.000 0.853 157 Q CB -0.357 27.949 28.738 -0.720 0.000 0.907 157 Q HN 0.393 nan 8.270 nan 0.000 0.418 158 I N 0.251 120.642 120.570 -0.298 0.000 2.286 158 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 158 I C 2.272 178.375 176.117 -0.024 0.000 1.115 158 I CA 0.583 61.838 61.300 -0.076 0.000 1.392 158 I CB -0.249 37.768 38.000 0.029 0.000 1.065 158 I HN 0.214 nan 8.210 nan 0.000 0.418 159 L N 1.192 122.386 121.223 -0.048 0.000 1.961 159 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 159 L C 2.382 179.248 176.870 -0.007 0.000 1.072 159 L CA 1.899 56.725 54.840 -0.023 0.000 0.749 159 L CB -0.567 41.474 42.059 -0.030 0.000 0.889 159 L HN 0.082 nan 8.230 nan 0.000 0.432 160 I N -0.131 120.423 120.570 -0.027 0.000 2.113 160 I HA -0.394 3.776 4.170 -0.000 0.000 0.242 160 I C 2.642 178.781 176.117 0.036 0.000 1.064 160 I CA 1.538 62.833 61.300 -0.007 0.000 1.320 160 I CB -0.923 37.058 38.000 -0.032 0.000 1.028 160 I HN 0.440 nan 8.210 nan 0.000 0.406 161 A N 0.999 123.853 122.820 0.057 0.000 1.892 161 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 161 A C 2.341 180.037 177.584 0.187 0.000 1.188 161 A CA 1.810 53.978 52.037 0.219 0.000 0.631 161 A CB -1.006 18.270 19.000 0.461 0.000 0.822 161 A HN 0.422 nan 8.150 nan 0.000 0.447 162 L N -1.164 120.130 121.223 0.119 0.000 2.056 162 L HA -0.252 4.088 4.340 -0.000 0.000 0.207 162 L C 2.962 179.843 176.870 0.018 0.000 1.078 162 L CA 1.659 56.529 54.840 0.050 0.000 0.749 162 L CB -0.568 41.493 42.059 0.004 0.000 0.901 162 L HN 0.508 nan 8.230 nan 0.000 0.433 163 Q N -0.847 118.971 119.800 0.031 0.000 2.096 163 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 163 Q C 2.142 178.161 176.000 0.032 0.000 0.982 163 Q CA 2.121 57.943 55.803 0.032 0.000 0.850 163 Q CB -0.266 28.492 28.738 0.034 0.000 0.901 163 Q HN 0.478 nan 8.270 nan 0.000 0.422 164 T N 1.354 115.934 114.554 0.043 0.000 2.708 164 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 164 T C 1.844 176.568 174.700 0.041 0.000 1.037 164 T CA 1.094 63.219 62.100 0.042 0.000 1.146 164 T CB -0.223 68.679 68.868 0.056 0.000 0.865 164 T HN 0.180 nan 8.240 nan 0.000 0.435 165 L N 0.080 121.337 121.223 0.055 0.000 2.141 165 L HA 0.046 4.386 4.340 -0.000 0.000 0.209 165 L C 2.304 179.180 176.870 0.010 0.000 1.094 165 L CA 0.980 55.847 54.840 0.046 0.000 0.763 165 L CB -0.437 41.665 42.059 0.071 0.000 0.908 165 L HN 0.215 nan 8.230 nan 0.000 0.437 166 L N -0.746 120.469 121.223 -0.012 0.000 2.375 166 L HA 0.169 4.509 4.340 -0.000 0.000 0.215 166 L C 1.372 178.256 176.870 0.024 0.000 1.108 166 L CA 0.582 55.410 54.840 -0.021 0.000 0.830 166 L CB -0.179 41.829 42.059 -0.085 0.000 0.959 166 L HN 0.446 nan 8.230 nan 0.000 0.457 167 G N 0.742 109.558 108.800 0.026 0.000 2.182 167 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 167 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 167 G C 0.080 175.003 174.900 0.038 0.000 1.042 167 G CA 0.338 45.456 45.100 0.030 0.000 0.775 167 G HN 0.324 nan 8.290 nan 0.000 0.501 168 T N -1.429 113.153 114.554 0.048 0.000 2.841 168 T HA 0.600 4.950 4.350 -0.000 0.000 0.296 168 T C 0.498 175.231 174.700 0.055 0.000 1.166 168 T CA -0.631 61.503 62.100 0.056 0.000 1.007 168 T CB 1.618 70.542 68.868 0.093 0.000 1.253 168 T HN -0.033 nan 8.240 nan 0.000 0.511 169 N N 0.443 119.170 118.700 0.046 0.000 2.220 169 N HA 0.056 4.796 4.740 -0.000 0.000 0.195 169 N C -0.306 175.252 175.510 0.080 0.000 1.123 169 N CA -0.027 53.052 53.050 0.048 0.000 0.874 169 N CB 0.214 38.713 38.487 0.021 0.000 0.995 169 N HN 0.395 nan 8.380 nan 0.000 0.498 170 N N 1.549 120.294 118.700 0.074 0.000 3.050 170 N HA 0.118 4.858 4.740 -0.000 0.000 0.289 170 N C -0.752 175.004 175.510 0.409 0.000 1.209 170 N CA 0.261 53.351 53.050 0.067 0.000 1.154 170 N CB 0.556 38.982 38.487 -0.101 0.000 1.444 170 N HN -0.094 nan 8.380 nan 0.000 0.529 171 V N -0.068 120.135 119.914 0.481 0.000 2.841 171 V HA 0.817 4.937 4.120 -0.000 0.000 0.310 171 V C -0.527 175.563 176.094 -0.007 0.000 1.090 171 V CA -1.113 61.375 62.300 0.313 0.000 0.930 171 V CB 2.091 33.998 31.823 0.141 0.000 1.014 171 V HN 0.397 nan 8.190 nan 0.000 0.425 172 A N 3.249 125.739 122.820 -0.549 0.000 2.393 172 A HA 0.942 5.262 4.320 -0.000 0.000 0.306 172 A C -1.425 175.851 177.584 -0.513 0.000 1.050 172 A CA -0.585 50.910 52.037 -0.904 0.000 0.724 172 A CB 2.032 19.659 19.000 -2.288 0.000 1.248 172 A HN 0.755 nan 8.150 nan 0.000 0.424 173 V N 1.177 120.940 119.914 -0.251 0.000 2.638 173 V HA 0.766 4.886 4.120 -0.000 0.000 0.306 173 V C -0.149 176.007 176.094 0.104 0.000 1.052 173 V CA -0.399 61.890 62.300 -0.018 0.000 0.885 173 V CB 1.963 33.779 31.823 -0.011 0.000 0.999 173 V HN 0.989 nan 8.190 nan 0.000 0.424 174 S N 5.210 121.020 115.700 0.183 0.000 2.571 174 S HA 0.798 5.268 4.470 -0.000 0.000 0.284 174 S C -1.222 173.425 174.600 0.078 0.000 1.128 174 S CA -0.453 57.835 58.200 0.146 0.000 0.970 174 S CB 1.033 64.336 63.200 0.171 0.000 1.039 174 S HN 0.562 nan 8.310 nan 0.000 0.485 175 I N 3.415 124.017 120.570 0.053 0.000 2.447 175 I HA 0.352 4.522 4.170 -0.000 0.000 0.287 175 I C -1.093 175.039 176.117 0.025 0.000 1.023 175 I CA -0.645 60.676 61.300 0.036 0.000 1.083 175 I CB 2.067 40.090 38.000 0.038 0.000 1.245 175 I HN 0.580 nan 8.210 nan 0.000 0.434 176 D N 5.584 125.989 120.400 0.009 0.000 2.303 176 D HA 0.738 5.378 4.640 -0.000 0.000 0.236 176 D C -0.850 175.451 176.300 0.002 0.000 1.068 176 D CA -0.063 53.938 54.000 0.002 0.000 0.830 176 D CB 1.387 42.176 40.800 -0.018 0.000 1.109 176 D HN 0.679 nan 8.370 nan 0.000 0.496 177 A N 2.599 125.429 122.820 0.016 0.000 2.587 177 A HA 0.633 4.953 4.320 -0.000 0.000 0.293 177 A C -1.544 176.052 177.584 0.020 0.000 1.087 177 A CA -0.701 51.333 52.037 -0.006 0.000 0.692 177 A CB 1.769 20.734 19.000 -0.057 0.000 1.291 177 A HN 0.374 nan 8.150 nan 0.000 0.407 178 V N 3.039 122.933 119.914 -0.033 0.000 2.357 178 V HA 0.341 4.461 4.120 -0.000 0.000 0.284 178 V C -0.575 175.463 176.094 -0.093 0.000 1.018 178 V CA -0.426 61.846 62.300 -0.047 0.000 0.841 178 V CB 1.065 32.824 31.823 -0.108 0.000 0.991 178 V HN 0.854 nan 8.190 nan 0.000 0.437 179 H N 5.279 124.288 119.070 -0.103 0.000 2.594 179 H HA 0.194 4.750 4.556 -0.000 0.000 0.304 179 H C -0.051 175.193 175.328 -0.141 0.000 1.068 179 H CA -0.159 55.866 56.048 -0.039 0.000 1.308 179 H CB 1.329 31.090 29.762 -0.001 0.000 1.409 179 H HN 0.637 nan 8.280 nan 0.000 0.460 180 Y N 1.666 122.026 120.300 0.099 0.000 2.403 180 Y HA -0.230 4.320 4.550 -0.000 0.000 0.291 180 Y C 2.647 178.574 175.900 0.045 0.000 1.143 180 Y CA 1.306 59.440 58.100 0.056 0.000 1.257 180 Y CB 0.236 38.715 38.460 0.031 0.000 0.984 180 Y HN 0.559 nan 8.280 nan 0.000 0.550 181 S N -1.648 114.144 115.700 0.153 0.000 2.660 181 S HA -0.000 4.470 4.470 -0.000 0.000 0.223 181 S C 1.224 175.817 174.600 -0.011 0.000 0.963 181 S CA 0.767 58.989 58.200 0.036 0.000 0.932 181 S CB -0.533 62.723 63.200 0.094 0.000 0.775 181 S HN 0.148 nan 8.310 nan 0.000 0.531 182 V N -0.095 119.819 119.914 -0.001 0.000 3.539 182 V HA 0.288 4.408 4.120 -0.000 0.000 0.262 182 V C 2.188 178.245 176.094 -0.062 0.000 1.381 182 V CA 0.538 62.816 62.300 -0.036 0.000 1.060 182 V CB 0.236 32.033 31.823 -0.043 0.000 0.842 182 V HN 0.426 nan 8.190 nan 0.000 0.445 183 K N 1.475 121.815 120.400 -0.100 0.000 2.108 183 K HA 0.197 4.517 4.320 -0.000 0.000 0.204 183 K C 1.705 178.280 176.600 -0.042 0.000 1.036 183 K CA 1.118 57.331 56.287 -0.123 0.000 0.965 183 K CB -0.026 32.288 32.500 -0.309 0.000 0.804 183 K HN 0.325 nan 8.250 nan 0.000 0.454 184 A N 1.595 124.427 122.820 0.019 0.000 2.327 184 A HA 0.144 4.464 4.320 -0.000 0.000 0.228 184 A C 0.342 177.944 177.584 0.029 0.000 1.275 184 A CA -0.175 51.902 52.037 0.067 0.000 0.875 184 A CB -0.192 18.907 19.000 0.165 0.000 0.925 184 A HN 0.315 nan 8.150 nan 0.000 0.493 185 R N -3.061 117.437 120.500 -0.005 0.000 2.741 185 R HA 0.452 4.792 4.340 -0.000 0.000 0.276 185 R C 0.724 176.999 176.300 -0.041 0.000 1.028 185 R CA 0.085 56.168 56.100 -0.029 0.000 0.865 185 R CB -0.093 30.170 30.300 -0.062 0.000 1.268 185 R HN 0.973 nan 8.270 nan 0.000 0.475 186 G N 2.024 110.800 108.800 -0.040 0.000 2.634 186 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.318 186 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.318 186 G C 0.939 175.829 174.900 -0.018 0.000 1.207 186 G CA 0.740 45.823 45.100 -0.027 0.000 0.987 186 G HN 0.578 nan 8.290 nan 0.000 0.547 187 I N 1.760 122.319 120.570 -0.019 0.000 2.394 187 I HA -0.006 4.164 4.170 -0.000 0.000 0.251 187 I C 1.343 177.448 176.117 -0.020 0.000 1.136 187 I CA 1.422 62.711 61.300 -0.018 0.000 1.425 187 I CB -0.384 37.602 38.000 -0.022 0.000 1.079 187 I HN 0.522 nan 8.210 nan 0.000 0.425 188 R N 1.784 122.270 120.500 -0.024 0.000 3.084 188 R HA -0.167 4.173 4.340 -0.000 0.000 0.258 188 R C -0.558 175.726 176.300 -0.027 0.000 0.914 188 R CA 0.206 56.292 56.100 -0.023 0.000 0.646 188 R CB -1.890 28.403 30.300 -0.012 0.000 1.330 188 R HN 0.336 nan 8.270 nan 0.000 0.465 189 D N 0.283 120.660 120.400 -0.039 0.000 2.329 189 D HA 0.382 5.022 4.640 -0.000 0.000 0.232 189 D C 0.693 176.962 176.300 -0.053 0.000 1.088 189 D CA 0.196 54.172 54.000 -0.039 0.000 0.835 189 D CB 1.351 42.127 40.800 -0.041 0.000 1.078 189 D HN 0.394 nan 8.370 nan 0.000 0.495 190 A N 2.744 125.540 122.820 -0.040 0.000 2.218 190 A HA 0.008 4.328 4.320 -0.000 0.000 0.209 190 A C 1.609 179.166 177.584 -0.044 0.000 1.168 190 A CA 0.982 52.992 52.037 -0.044 0.000 0.804 190 A CB -0.015 18.973 19.000 -0.020 0.000 0.834 190 A HN 0.620 nan 8.150 nan 0.000 0.482 191 T N -2.890 111.642 114.554 -0.037 0.000 2.971 191 T HA 0.169 4.519 4.350 -0.000 0.000 0.252 191 T C 1.152 175.834 174.700 -0.031 0.000 1.022 191 T CA 0.623 62.706 62.100 -0.029 0.000 0.980 191 T CB -0.605 68.253 68.868 -0.017 0.000 1.044 191 T HN 0.490 nan 8.240 nan 0.000 0.501 192 S N 1.371 117.048 115.700 -0.038 0.000 2.589 192 S HA 0.678 5.148 4.470 -0.000 0.000 0.265 192 S C -0.052 174.531 174.600 -0.030 0.000 1.342 192 S CA -0.197 57.984 58.200 -0.032 0.000 1.005 192 S CB 0.756 63.936 63.200 -0.034 0.000 0.909 192 S HN 1.161 nan 8.310 nan 0.000 0.555 193 A N 1.007 123.819 122.820 -0.013 0.000 2.589 193 A HA 0.650 4.970 4.320 -0.000 0.000 0.296 193 A C -0.509 177.087 177.584 0.019 0.000 1.062 193 A CA -0.839 51.202 52.037 0.006 0.000 0.686 193 A CB 1.314 20.312 19.000 -0.003 0.000 1.282 193 A HN 0.814 nan 8.150 nan 0.000 0.404 194 T N 2.041 116.628 114.554 0.055 0.000 2.797 194 T HA 0.642 4.992 4.350 -0.000 0.000 0.279 194 T C -0.437 174.292 174.700 0.048 0.000 0.991 194 T CA -0.064 62.066 62.100 0.048 0.000 0.979 194 T CB 1.189 70.097 68.868 0.067 0.000 0.943 194 T HN 0.611 nan 8.240 nan 0.000 0.444 195 T N 3.345 117.915 114.554 0.027 0.000 2.791 195 T HA 0.583 4.933 4.350 -0.000 0.000 0.288 195 T C 0.195 174.913 174.700 0.030 0.000 0.999 195 T CA -0.868 61.246 62.100 0.023 0.000 0.952 195 T CB 0.900 69.771 68.868 0.004 0.000 0.938 195 T HN 0.714 nan 8.240 nan 0.000 0.444 196 T N -0.024 114.554 114.554 0.041 0.000 2.912 196 T HA 0.852 5.202 4.350 -0.000 0.000 0.288 196 T C -0.104 174.628 174.700 0.055 0.000 1.030 196 T CA -0.928 61.199 62.100 0.044 0.000 1.020 196 T CB 1.845 70.741 68.868 0.047 0.000 1.056 196 T HN 0.615 nan 8.240 nan 0.000 0.480 197 T N -1.405 113.185 114.554 0.060 0.000 2.900 197 T HA 0.706 5.056 4.350 -0.000 0.000 0.303 197 T C -0.987 173.744 174.700 0.051 0.000 1.142 197 T CA -0.817 61.332 62.100 0.081 0.000 1.007 197 T CB 1.722 70.668 68.868 0.130 0.000 1.156 197 T HN 0.597 nan 8.240 nan 0.000 0.490 198 S N 2.115 117.832 115.700 0.028 0.000 2.756 198 S HA 0.543 5.013 4.470 -0.000 0.000 0.303 198 S C -0.622 173.957 174.600 -0.035 0.000 1.135 198 S CA -0.796 57.404 58.200 0.000 0.000 1.066 198 S CB 0.455 63.648 63.200 -0.012 0.000 1.008 198 S HN 0.687 nan 8.310 nan 0.000 0.482 199 L N 2.675 123.891 121.223 -0.012 0.000 2.309 199 L HA 0.811 5.151 4.340 -0.000 0.000 0.282 199 L C 0.780 177.674 176.870 0.039 0.000 1.036 199 L CA -0.617 54.214 54.840 -0.016 0.000 0.806 199 L CB 1.494 43.575 42.059 0.036 0.000 1.220 199 L HN 0.727 nan 8.230 nan 0.000 0.429 200 G N 0.442 109.300 108.800 0.098 0.000 2.644 200 G HA2 0.594 4.554 3.960 -0.000 0.000 0.307 200 G HA3 0.594 4.554 3.960 -0.000 0.000 0.307 200 G C 0.294 175.268 174.900 0.123 0.000 1.250 200 G CA -0.111 45.053 45.100 0.107 0.000 0.996 200 G HN 0.874 nan 8.290 nan 0.000 0.489 201 G N -0.466 108.362 108.800 0.047 0.000 2.648 201 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.357 201 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.357 201 G C 1.469 176.324 174.900 -0.075 0.000 1.342 201 G CA 1.047 46.134 45.100 -0.021 0.000 0.978 201 G HN 1.010 nan 8.290 nan 0.000 0.532 202 L N -0.785 120.318 121.223 -0.200 0.000 2.043 202 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 202 L C 2.878 179.625 176.870 -0.206 0.000 1.075 202 L CA 1.857 56.550 54.840 -0.246 0.000 0.752 202 L CB -0.539 41.297 42.059 -0.371 0.000 0.891 202 L HN 0.416 nan 8.230 nan 0.000 0.432 203 F N 0.025 119.939 119.950 -0.059 0.000 2.411 203 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 203 F C 2.412 178.176 175.800 -0.059 0.000 1.077 203 F CA 1.380 59.332 58.000 -0.081 0.000 1.439 203 F CB -0.522 38.368 39.000 -0.184 0.000 1.085 203 F HN 0.095 nan 8.300 nan 0.000 0.564 204 K N -0.578 119.875 120.400 0.088 0.000 2.403 204 K HA 0.010 4.330 4.320 -0.000 0.000 0.199 204 K C 2.122 178.725 176.600 0.005 0.000 1.199 204 K CA 0.848 57.165 56.287 0.049 0.000 0.924 204 K CB 0.145 32.671 32.500 0.043 0.000 1.137 204 K HN 0.177 nan 8.250 nan 0.000 0.510 205 S N -0.449 115.240 115.700 -0.017 0.000 2.470 205 S HA 0.049 4.519 4.470 -0.000 0.000 0.222 205 S C 0.962 175.535 174.600 -0.045 0.000 1.024 205 S CA -0.106 58.076 58.200 -0.031 0.000 0.931 205 S CB 0.251 63.431 63.200 -0.034 0.000 0.791 205 S HN 0.070 nan 8.310 nan 0.000 0.513 206 S N 1.526 117.191 115.700 -0.059 0.000 2.399 206 S HA 0.301 4.771 4.470 -0.000 0.000 0.301 206 S C 0.869 175.428 174.600 -0.068 0.000 1.093 206 S CA -0.584 57.577 58.200 -0.064 0.000 1.077 206 S CB 1.054 64.204 63.200 -0.084 0.000 0.980 206 S HN 0.425 nan 8.310 nan 0.000 0.494 207 Q N 4.812 124.562 119.800 -0.084 0.000 2.152 207 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 207 Q C 1.777 177.694 176.000 -0.139 0.000 0.985 207 Q CA 2.525 58.234 55.803 -0.157 0.000 0.863 207 Q CB -0.330 28.339 28.738 -0.116 0.000 0.904 207 Q HN 0.842 nan 8.270 nan 0.000 0.422 208 N N -1.351 117.323 118.700 -0.043 0.000 2.039 208 N HA -0.125 4.615 4.740 -0.000 0.000 0.193 208 N C 1.475 177.019 175.510 0.057 0.000 1.044 208 N CA 2.367 55.428 53.050 0.019 0.000 0.847 208 N CB -0.773 37.723 38.487 0.016 0.000 1.030 208 N HN 0.254 nan 8.380 nan 0.000 0.422 209 T N 0.640 115.210 114.554 0.028 0.000 2.720 209 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 209 T C 1.845 176.676 174.700 0.219 0.000 1.037 209 T CA 1.248 63.391 62.100 0.072 0.000 1.144 209 T CB -0.311 68.498 68.868 -0.098 0.000 0.864 209 T HN 0.317 nan 8.240 nan 0.000 0.444 210 R N 0.275 120.861 120.500 0.144 0.000 2.096 210 R HA -0.154 4.186 4.340 -0.000 0.000 0.240 210 R C 2.034 178.512 176.300 0.297 0.000 1.139 210 R CA 1.878 58.097 56.100 0.200 0.000 0.952 210 R CB -0.355 29.946 30.300 0.000 0.000 0.854 210 R HN 0.610 nan 8.270 nan 0.000 0.436 211 H N -1.009 118.161 119.070 0.167 0.000 2.548 211 H HA 0.041 4.597 4.556 -0.000 0.000 0.268 211 H C 1.377 176.784 175.328 0.131 0.000 0.975 211 H CA 0.311 56.436 56.048 0.128 0.000 1.195 211 H CB 0.413 30.223 29.762 0.080 0.000 1.397 211 H HN 0.411 nan 8.280 nan 0.000 0.572 212 E N 0.006 120.380 120.200 0.290 0.000 2.358 212 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 212 E C 0.995 177.754 176.600 0.265 0.000 1.010 212 E CA 0.242 56.780 56.400 0.230 0.000 0.856 212 E CB 0.264 30.090 29.700 0.209 0.000 0.795 212 E HN 0.384 nan 8.360 nan 0.000 0.504 213 F N 0.601 120.648 119.950 0.161 0.000 2.202 213 F HA 0.052 4.579 4.527 -0.000 0.000 0.279 213 F C 1.755 177.586 175.800 0.053 0.000 1.077 213 F CA 0.616 58.672 58.000 0.094 0.000 1.193 213 F CB -0.378 38.652 39.000 0.050 0.000 1.090 213 F HN -0.163 nan 8.300 nan 0.000 0.516 214 L N 0.838 122.022 121.223 -0.066 0.000 2.103 214 L HA -0.291 4.049 4.340 -0.000 0.000 0.215 214 L C 2.733 179.466 176.870 -0.229 0.000 1.080 214 L CA 1.897 56.609 54.840 -0.214 0.000 0.764 214 L CB -0.878 41.222 42.059 0.069 0.000 0.890 214 L HN 0.240 nan 8.230 nan 0.000 0.435 215 R N 0.714 121.148 120.500 -0.110 0.000 2.073 215 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 215 R C 1.937 178.166 176.300 -0.119 0.000 1.134 215 R CA 1.446 57.489 56.100 -0.095 0.000 0.952 215 R CB -0.218 30.070 30.300 -0.021 0.000 0.850 215 R HN 0.339 nan 8.270 nan 0.000 0.433 216 A N 1.053 123.815 122.820 -0.097 0.000 2.265 216 A HA 0.201 4.521 4.320 -0.000 0.000 0.213 216 A C 0.089 177.591 177.584 -0.137 0.000 1.255 216 A CA -0.006 52.031 52.037 0.000 0.000 0.862 216 A CB -0.023 19.003 19.000 0.044 0.000 0.852 216 A HN 0.102 nan 8.150 nan 0.000 0.484 217 V N -0.308 119.393 119.914 -0.355 0.000 2.769 217 V HA 0.635 4.755 4.120 -0.000 0.000 0.312 217 V C 0.558 176.397 176.094 -0.425 0.000 1.058 217 V CA -1.069 60.990 62.300 -0.401 0.000 0.952 217 V CB 1.401 32.903 31.823 -0.536 0.000 1.019 217 V HN 0.518 nan 8.190 nan 0.000 0.445 218 R N 2.747 123.060 120.500 -0.312 0.000 2.872 218 R HA -0.116 4.224 4.340 -0.000 0.000 0.287 218 R C -1.140 174.959 176.300 -0.336 0.000 0.969 218 R CA 0.277 56.225 56.100 -0.254 0.000 0.653 218 R CB -1.637 28.535 30.300 -0.214 0.000 1.565 218 R HN 0.979 nan 8.270 nan 0.000 0.432 219 H N 1.310 120.365 119.070 -0.025 0.000 2.731 219 H HA 0.471 5.027 4.556 -0.000 0.000 0.368 219 H C -0.399 174.957 175.328 0.046 0.000 1.168 219 H CA -0.510 55.546 56.048 0.013 0.000 1.181 219 H CB 1.709 31.473 29.762 0.003 0.000 1.743 219 H HN 0.325 nan 8.280 nan 0.000 0.547 220 H N 2.249 121.399 119.070 0.133 0.000 2.589 220 H HA 0.196 4.752 4.556 0.000 0.000 0.335 220 H C -0.120 175.235 175.328 0.045 0.000 1.019 220 H CA -0.474 55.612 56.048 0.064 0.000 1.213 220 H CB 0.458 30.244 29.762 0.041 0.000 1.472 220 H HN 0.767 nan 8.280 nan 0.000 0.508 221 N N 0.000 118.886 118.700 0.311 0.000 1.763 221 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 221 N CA 0.000 53.166 53.050 0.193 0.000 0.885 221 N CB 0.000 38.619 38.487 0.220 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667