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 1n3r_1_N DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC ESHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA 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 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.110 63.100 0.016 0.000 0.800 1 P CB 0.000 31.710 31.700 0.017 0.000 0.726 2 S N 0.939 116.650 115.700 0.018 0.000 3.316 2 S HA 0.536 5.006 4.470 0.000 0.000 0.174 2 S C 0.488 175.102 174.600 0.024 0.000 0.734 2 S CA 0.013 58.224 58.200 0.019 0.000 0.861 2 S CB 0.006 63.214 63.200 0.013 0.000 1.009 2 S HN 0.442 nan 8.310 nan 0.000 0.728 3 L N -0.149 121.085 121.223 0.019 0.000 3.031 3 L HA 0.620 4.960 4.340 0.000 0.000 0.225 3 L C -0.652 176.230 176.870 0.021 0.000 2.008 3 L CA -0.485 54.370 54.840 0.024 0.000 2.397 3 L CB 1.114 43.179 42.059 0.009 0.000 2.358 3 L HN 0.473 nan 8.230 nan 0.000 0.593 4 S N -1.209 114.497 115.700 0.011 0.000 2.546 4 S HA 0.328 4.798 4.470 0.000 0.000 0.272 4 S C 0.081 174.674 174.600 -0.013 0.000 1.140 4 S CA -0.723 57.486 58.200 0.015 0.000 0.920 4 S CB 2.011 65.243 63.200 0.052 0.000 1.083 4 S HN 0.479 nan 8.310 nan 0.000 0.476 5 K N 2.287 122.685 120.400 -0.004 0.000 2.015 5 K HA -0.218 4.102 4.320 0.000 0.000 0.220 5 K C 1.465 178.045 176.600 -0.033 0.000 1.055 5 K CA 2.460 58.738 56.287 -0.015 0.000 0.951 5 K CB -0.336 32.163 32.500 -0.001 0.000 0.725 5 K HN 0.671 nan 8.250 nan 0.000 0.449 6 E N 0.523 120.721 120.200 -0.004 0.000 2.077 6 E HA -0.170 4.180 4.350 0.000 0.000 0.193 6 E C 1.931 178.427 176.600 -0.173 0.000 0.989 6 E CA 1.313 57.712 56.400 -0.002 0.000 0.800 6 E CB -0.298 29.477 29.700 0.125 0.000 0.746 6 E HN 0.388 nan 8.360 nan 0.000 0.452 7 A N 1.232 123.903 122.820 -0.248 0.000 1.883 7 A HA -0.177 4.143 4.320 0.000 0.000 0.217 7 A C 2.397 179.729 177.584 -0.420 0.000 1.186 7 A CA 2.154 53.831 52.037 -0.601 0.000 0.624 7 A CB -1.036 17.823 19.000 -0.235 0.000 0.822 7 A HN 0.304 nan 8.150 nan 0.000 0.444 8 A N -0.228 122.457 122.820 -0.226 0.000 1.858 8 A HA -0.072 4.249 4.320 0.000 0.000 0.216 8 A C 2.192 179.683 177.584 -0.156 0.000 1.190 8 A CA 1.553 53.490 52.037 -0.166 0.000 0.617 8 A CB -0.768 18.176 19.000 -0.093 0.000 0.827 8 A HN 0.484 nan 8.150 nan 0.000 0.443 9 L N -0.460 120.688 121.223 -0.125 0.000 2.021 9 L HA -0.243 4.097 4.340 0.000 0.000 0.215 9 L C 2.577 179.393 176.870 -0.090 0.000 1.074 9 L CA 1.628 56.414 54.840 -0.090 0.000 0.760 9 L CB -0.798 41.230 42.059 -0.052 0.000 0.889 9 L HN 0.274 nan 8.230 nan 0.000 0.433 10 V N -0.818 119.028 119.914 -0.113 0.000 2.295 10 V HA -0.330 3.790 4.120 0.000 0.000 0.246 10 V C 2.497 178.589 176.094 -0.002 0.000 1.049 10 V CA 2.156 64.442 62.300 -0.024 0.000 1.024 10 V CB -0.801 31.012 31.823 -0.017 0.000 0.648 10 V HN 0.513 nan 8.190 nan 0.000 0.447 11 H N 0.806 119.685 119.070 -0.318 0.000 2.319 11 H HA -0.191 4.365 4.556 0.000 0.000 0.297 11 H C 2.256 177.460 175.328 -0.207 0.000 1.097 11 H CA 2.403 58.190 56.048 -0.434 0.000 1.285 11 H CB -0.176 29.066 29.762 -0.868 0.000 1.368 11 H HN 0.546 nan 8.280 nan 0.000 0.495 12 E N -0.270 119.761 120.200 -0.282 0.000 2.058 12 E HA -0.162 4.188 4.350 0.000 0.000 0.194 12 E C 2.424 178.923 176.600 -0.168 0.000 0.997 12 E CA 1.016 57.250 56.400 -0.276 0.000 0.801 12 E CB -0.237 29.357 29.700 -0.176 0.000 0.746 12 E HN 0.597 nan 8.360 nan 0.000 0.450 13 A N 0.898 123.660 122.820 -0.096 0.000 1.940 13 A HA -0.175 4.145 4.320 0.000 0.000 0.219 13 A C 2.161 179.721 177.584 -0.039 0.000 1.176 13 A CA 1.170 53.176 52.037 -0.053 0.000 0.631 13 A CB -0.568 18.419 19.000 -0.022 0.000 0.814 13 A HN 0.141 nan 8.150 nan 0.000 0.446 14 L N -0.841 120.373 121.223 -0.016 0.000 2.109 14 L HA -0.104 4.236 4.340 0.000 0.000 0.207 14 L C 2.483 179.343 176.870 -0.017 0.000 1.086 14 L CA 0.750 55.597 54.840 0.011 0.000 0.760 14 L CB -0.442 41.681 42.059 0.107 0.000 0.910 14 L HN 0.233 nan 8.230 nan 0.000 0.437 15 V N 0.179 120.047 119.914 -0.076 0.000 2.358 15 V HA -0.256 3.864 4.120 0.000 0.000 0.246 15 V C 2.778 178.825 176.094 -0.079 0.000 1.047 15 V CA 1.684 63.925 62.300 -0.099 0.000 1.035 15 V CB -0.892 30.796 31.823 -0.225 0.000 0.658 15 V HN 0.465 nan 8.190 nan 0.000 0.452 16 A N -0.174 122.593 122.820 -0.088 0.000 1.986 16 A HA -0.261 4.059 4.320 0.000 0.000 0.220 16 A C 2.304 179.862 177.584 -0.044 0.000 1.171 16 A CA 2.209 54.207 52.037 -0.065 0.000 0.640 16 A CB -0.444 18.518 19.000 -0.064 0.000 0.811 16 A HN 0.472 nan 8.150 nan 0.000 0.451 17 R N -1.900 118.578 120.500 -0.036 0.000 2.362 17 R HA 0.283 4.623 4.340 0.000 0.000 0.227 17 R C 1.065 177.353 176.300 -0.020 0.000 0.905 17 R CA 0.852 56.937 56.100 -0.026 0.000 1.067 17 R CB 0.060 30.346 30.300 -0.024 0.000 1.078 17 R HN 0.687 nan 8.270 nan 0.000 0.516 18 G N 0.547 109.335 108.800 -0.020 0.000 2.160 18 G HA2 -0.262 3.698 3.960 0.000 0.000 0.251 18 G HA3 -0.262 3.698 3.960 0.000 0.000 0.251 18 G C 0.371 175.270 174.900 -0.001 0.000 1.008 18 G CA 0.393 45.487 45.100 -0.011 0.000 0.724 18 G HN 0.353 nan 8.290 nan 0.000 0.514 19 L N -0.366 120.857 121.223 0.000 0.000 2.607 19 L HA 0.267 4.607 4.340 0.000 0.000 0.228 19 L C 1.162 178.053 176.870 0.034 0.000 1.123 19 L CA -0.214 54.627 54.840 0.003 0.000 0.890 19 L CB 0.103 42.148 42.059 -0.023 0.000 1.103 19 L HN 0.168 nan 8.230 nan 0.000 0.468 20 E N 0.806 121.046 120.200 0.067 0.000 2.366 20 E HA 0.095 4.445 4.350 0.000 0.000 0.266 20 E C -0.069 176.593 176.600 0.104 0.000 1.051 20 E CA 0.026 56.509 56.400 0.138 0.000 0.884 20 E CB 1.072 30.886 29.700 0.190 0.000 1.006 20 E HN -0.038 nan 8.360 nan 0.000 0.417 21 T N 4.639 119.267 114.554 0.124 0.000 2.908 21 T HA 0.062 4.412 4.350 0.000 0.000 0.301 21 T C -2.215 172.516 174.700 0.053 0.000 1.019 21 T CA -0.720 61.422 62.100 0.069 0.000 1.152 21 T CB 0.059 68.958 68.868 0.052 0.000 0.966 21 T HN 0.131 nan 8.240 nan 0.000 0.540 22 P HA 0.164 nan 4.420 nan 0.000 0.254 22 P C -0.968 176.335 177.300 0.006 0.000 1.186 22 P CA -0.016 63.093 63.100 0.014 0.000 0.868 22 P CB 0.105 31.805 31.700 0.001 0.000 0.856 23 L N 3.195 124.432 121.223 0.023 0.000 2.323 23 L HA 0.557 4.898 4.340 0.000 0.000 0.265 23 L C 0.474 177.351 176.870 0.012 0.000 1.012 23 L CA -0.742 54.107 54.840 0.016 0.000 0.820 23 L CB 1.758 43.841 42.059 0.041 0.000 1.334 23 L HN 0.155 nan 8.230 nan 0.000 0.427 24 R N 1.049 121.548 120.500 -0.001 0.000 2.532 24 R HA 0.549 4.889 4.340 0.000 0.000 0.295 24 R C -2.309 173.985 176.300 -0.010 0.000 0.968 24 R CA -1.716 54.378 56.100 -0.010 0.000 0.916 24 R CB 1.415 31.701 30.300 -0.023 0.000 1.124 24 R HN 0.359 nan 8.270 nan 0.000 0.463 25 P HA 0.027 nan 4.420 nan 0.000 0.257 25 P C -2.137 175.136 177.300 -0.044 0.000 1.189 25 P CA -0.686 62.404 63.100 -0.017 0.000 0.780 25 P CB 0.389 32.076 31.700 -0.022 0.000 0.772 26 P HA -0.278 nan 4.420 nan 0.000 0.219 26 P C 0.896 178.110 177.300 -0.144 0.000 1.149 26 P CA 1.219 64.290 63.100 -0.047 0.000 0.835 26 P CB 0.014 31.715 31.700 0.001 0.000 0.778 27 V N -3.846 115.988 119.914 -0.133 0.000 0.661 27 V HA -0.319 3.801 4.120 0.000 0.000 0.092 27 V C 0.545 176.569 176.094 -0.116 0.000 1.201 27 V CA 2.318 64.500 62.300 -0.198 0.000 3.194 27 V CB -2.109 29.458 31.823 -0.428 0.000 0.411 27 V HN 0.444 nan 8.190 nan 0.000 0.399 28 H N 0.915 119.995 119.070 0.018 0.000 2.492 28 H HA 0.753 5.310 4.556 0.000 0.000 0.345 28 H C -0.455 174.886 175.328 0.021 0.000 1.136 28 H CA -1.062 54.996 56.048 0.018 0.000 1.202 28 H CB 0.748 30.520 29.762 0.017 0.000 1.524 28 H HN 0.571 nan 8.280 nan 0.000 0.506 29 E N 3.031 123.353 120.200 0.203 0.000 1.775 29 E HA 0.021 4.371 4.350 0.000 0.000 0.266 29 E C -0.188 176.478 176.600 0.111 0.000 1.191 29 E CA -0.267 56.215 56.400 0.138 0.000 1.048 29 E CB 0.190 29.938 29.700 0.081 0.000 1.081 29 E HN 0.577 nan 8.360 nan 0.000 0.434 30 M N 2.643 122.334 119.600 0.151 0.000 2.238 30 M HA -0.006 4.474 4.480 0.000 0.000 0.350 30 M C 0.116 176.446 176.300 0.050 0.000 1.321 30 M CA -0.147 55.185 55.300 0.052 0.000 1.097 30 M CB 0.463 33.111 32.600 0.081 0.000 1.713 30 M HN 0.165 nan 8.290 nan 0.000 0.455 31 D N 3.559 123.973 120.400 0.023 0.000 2.478 31 D HA -0.091 4.550 4.640 0.000 0.000 0.234 31 D C 0.514 176.838 176.300 0.039 0.000 1.154 31 D CA 0.545 54.562 54.000 0.028 0.000 0.874 31 D CB 0.700 41.510 40.800 0.016 0.000 1.198 31 D HN 0.769 nan 8.370 nan 0.000 0.455 32 N N 1.460 120.184 118.700 0.041 0.000 2.270 32 N HA -0.092 4.649 4.740 0.000 0.000 0.181 32 N C 0.958 176.495 175.510 0.044 0.000 1.016 32 N CA 0.851 53.929 53.050 0.046 0.000 0.870 32 N CB 0.142 38.655 38.487 0.043 0.000 0.979 32 N HN 0.524 nan 8.380 nan 0.000 0.431 33 E N -1.370 118.853 120.200 0.038 0.000 2.208 33 E HA -0.035 4.315 4.350 0.000 0.000 0.193 33 E C 1.487 178.111 176.600 0.040 0.000 0.988 33 E CA 1.025 57.449 56.400 0.040 0.000 0.828 33 E CB 0.020 29.742 29.700 0.037 0.000 0.763 33 E HN 0.263 nan 8.360 nan 0.000 0.478 34 T N 0.861 115.436 114.554 0.034 0.000 2.737 34 T HA -0.085 4.265 4.350 0.000 0.000 0.265 34 T C 1.769 176.494 174.700 0.042 0.000 1.038 34 T CA 0.844 62.962 62.100 0.029 0.000 1.144 34 T CB -0.070 68.809 68.868 0.017 0.000 0.866 34 T HN 0.108 nan 8.240 nan 0.000 0.434 35 R N 1.170 121.703 120.500 0.055 0.000 2.081 35 R HA -0.035 4.306 4.340 0.000 0.000 0.235 35 R C 2.517 178.866 176.300 0.082 0.000 1.131 35 R CA 1.142 57.288 56.100 0.077 0.000 0.960 35 R CB -0.197 30.154 30.300 0.085 0.000 0.856 35 R HN 0.411 nan 8.270 nan 0.000 0.436 36 K N 0.538 120.976 120.400 0.064 0.000 2.057 36 K HA -0.088 4.232 4.320 0.000 0.000 0.206 36 K C 2.350 178.978 176.600 0.047 0.000 1.050 36 K CA 1.751 58.069 56.287 0.051 0.000 0.935 36 K CB -0.142 32.367 32.500 0.015 0.000 0.715 36 K HN 0.200 nan 8.250 nan 0.000 0.439 37 S N 1.613 117.341 115.700 0.048 0.000 2.382 37 S HA -0.103 4.367 4.470 0.000 0.000 0.228 37 S C 2.110 176.714 174.600 0.007 0.000 1.027 37 S CA 0.802 59.025 58.200 0.039 0.000 0.991 37 S CB -0.589 62.630 63.200 0.032 0.000 0.823 37 S HN 0.164 nan 8.310 nan 0.000 0.469 38 L N 0.721 121.953 121.223 0.014 0.000 2.046 38 L HA -0.002 4.338 4.340 0.000 0.000 0.208 38 L C 2.585 179.446 176.870 -0.015 0.000 1.077 38 L CA 1.371 56.198 54.840 -0.021 0.000 0.747 38 L CB -0.529 41.560 42.059 0.050 0.000 0.896 38 L HN 0.319 nan 8.230 nan 0.000 0.432 39 I N -0.381 120.260 120.570 0.118 0.000 2.315 39 I HA -0.225 3.945 4.170 0.000 0.000 0.248 39 I C 2.719 178.911 176.117 0.126 0.000 1.117 39 I CA 0.985 62.416 61.300 0.217 0.000 1.404 39 I CB -0.473 37.669 38.000 0.237 0.000 1.071 39 I HN 0.167 nan 8.210 nan 0.000 0.419 40 A N 0.971 123.823 122.820 0.054 0.000 2.019 40 A HA -0.084 4.236 4.320 0.000 0.000 0.219 40 A C 2.396 179.983 177.584 0.006 0.000 1.164 40 A CA 1.771 53.827 52.037 0.031 0.000 0.644 40 A CB -1.200 17.827 19.000 0.045 0.000 0.805 40 A HN 0.468 nan 8.150 nan 0.000 0.449 41 G N -1.477 107.287 108.800 -0.061 0.000 2.394 41 G HA2 -0.164 3.796 3.960 0.000 0.000 0.214 41 G HA3 -0.164 3.796 3.960 0.000 0.000 0.214 41 G C 1.470 176.303 174.900 -0.112 0.000 1.176 41 G CA 0.878 45.903 45.100 -0.125 0.000 0.786 41 G HN 0.637 nan 8.290 nan 0.000 0.533 42 H N -0.066 119.030 119.070 0.044 0.000 2.387 42 H HA 0.036 4.592 4.556 0.000 0.000 0.299 42 H C 2.648 178.002 175.328 0.043 0.000 1.090 42 H CA 1.099 57.173 56.048 0.043 0.000 1.332 42 H CB -0.104 29.690 29.762 0.053 0.000 1.386 42 H HN 0.196 nan 8.280 nan 0.000 0.516 43 M N 0.123 119.815 119.600 0.154 0.000 2.254 43 M HA -0.081 4.399 4.480 0.000 0.000 0.265 43 M C 2.180 178.515 176.300 0.057 0.000 1.066 43 M CA 0.912 56.270 55.300 0.096 0.000 1.123 43 M CB -0.982 31.654 32.600 0.059 0.000 1.388 43 M HN 0.121 nan 8.290 nan 0.000 0.425 44 T N 0.438 115.016 114.554 0.041 0.000 2.708 44 T HA -0.120 4.231 4.350 0.000 0.000 0.266 44 T C 1.793 176.512 174.700 0.031 0.000 1.037 44 T CA 1.123 63.238 62.100 0.025 0.000 1.146 44 T CB -0.027 68.847 68.868 0.010 0.000 0.865 44 T HN 0.301 nan 8.240 nan 0.000 0.435 45 E N 0.871 121.096 120.200 0.042 0.000 2.038 45 E HA -0.069 4.282 4.350 0.000 0.000 0.195 45 E C 2.302 178.932 176.600 0.050 0.000 1.000 45 E CA 0.906 57.335 56.400 0.049 0.000 0.803 45 E CB -0.489 29.256 29.700 0.075 0.000 0.750 45 E HN 0.492 nan 8.360 nan 0.000 0.448 46 I N 0.812 121.421 120.570 0.064 0.000 2.151 46 I HA -0.337 3.834 4.170 0.000 0.000 0.243 46 I C 2.650 178.790 176.117 0.039 0.000 1.080 46 I CA 1.302 62.634 61.300 0.053 0.000 1.339 46 I CB -0.263 37.776 38.000 0.065 0.000 1.039 46 I HN 0.122 nan 8.210 nan 0.000 0.409 47 M N -0.563 119.059 119.600 0.036 0.000 2.213 47 M HA -0.250 4.230 4.480 0.000 0.000 0.263 47 M C 2.212 178.525 176.300 0.021 0.000 1.062 47 M CA 1.720 57.036 55.300 0.026 0.000 1.105 47 M CB -0.351 32.262 32.600 0.021 0.000 1.385 47 M HN 0.295 nan 8.290 nan 0.000 0.417 48 Q N 0.058 119.871 119.800 0.022 0.000 2.245 48 Q HA -0.001 4.340 4.340 0.000 0.000 0.201 48 Q C 1.789 177.800 176.000 0.018 0.000 0.955 48 Q CA 0.812 56.625 55.803 0.018 0.000 0.870 48 Q CB 0.019 28.767 28.738 0.017 0.000 0.945 48 Q HN 0.530 nan 8.270 nan 0.000 0.461 49 L N 0.407 121.644 121.223 0.022 0.000 2.622 49 L HA -0.046 4.294 4.340 0.000 0.000 0.233 49 L C 1.269 178.150 176.870 0.019 0.000 1.156 49 L CA 0.492 55.345 54.840 0.021 0.000 0.866 49 L CB 0.148 42.221 42.059 0.024 0.000 0.980 49 L HN 0.209 nan 8.230 nan 0.000 0.448 50 L N -0.815 120.419 121.223 0.019 0.000 2.959 50 L HA 0.222 4.562 4.340 0.000 0.000 0.259 50 L C 0.246 177.125 176.870 0.015 0.000 1.185 50 L CA -0.225 54.626 54.840 0.018 0.000 0.998 50 L CB 0.135 42.206 42.059 0.021 0.000 1.337 50 L HN 0.234 nan 8.230 nan 0.000 0.555 51 N N 0.307 119.015 118.700 0.013 0.000 2.714 51 N HA -0.187 4.554 4.740 0.000 0.000 0.250 51 N C -0.106 175.410 175.510 0.010 0.000 1.117 51 N CA 0.845 53.901 53.050 0.011 0.000 0.719 51 N CB -1.706 36.787 38.487 0.010 0.000 1.081 51 N HN 0.336 nan 8.380 nan 0.000 0.557 52 L N 0.195 121.425 121.223 0.010 0.000 2.439 52 L HA 0.244 4.584 4.340 0.000 0.000 0.261 52 L C 0.949 177.823 176.870 0.007 0.000 1.153 52 L CA -0.215 54.630 54.840 0.009 0.000 0.808 52 L CB 0.485 42.550 42.059 0.010 0.000 1.126 52 L HN -0.070 nan 8.230 nan 0.000 0.460 53 D N 1.585 121.987 120.400 0.005 0.000 2.485 53 D HA 0.203 4.844 4.640 0.000 0.000 0.229 53 D C 0.748 177.049 176.300 0.002 0.000 1.101 53 D CA -0.192 53.810 54.000 0.003 0.000 0.906 53 D CB 0.848 41.649 40.800 0.002 0.000 1.019 53 D HN 0.355 nan 8.370 nan 0.000 0.516 54 L N 2.125 123.349 121.223 0.003 0.000 2.549 54 L HA -0.034 4.306 4.340 0.000 0.000 0.229 54 L C 2.132 179.001 176.870 -0.001 0.000 1.158 54 L CA 0.519 55.360 54.840 0.002 0.000 0.842 54 L CB -0.165 41.896 42.059 0.003 0.000 0.952 54 L HN 0.351 nan 8.230 nan 0.000 0.452 55 A N -0.916 121.904 122.820 -0.002 0.000 2.167 55 A HA -0.110 4.211 4.320 0.000 0.000 0.214 55 A C 0.736 178.318 177.584 -0.004 0.000 1.151 55 A CA 0.208 52.243 52.037 -0.004 0.000 0.735 55 A CB -0.379 18.620 19.000 -0.003 0.000 0.802 55 A HN 0.331 nan 8.150 nan 0.000 0.467 56 D N 0.669 121.067 120.400 -0.003 0.000 2.325 56 D HA 0.127 4.767 4.640 0.000 0.000 0.251 56 D C 1.148 177.445 176.300 -0.005 0.000 1.196 56 D CA 0.165 54.162 54.000 -0.004 0.000 0.866 56 D CB 0.618 41.416 40.800 -0.003 0.000 1.101 56 D HN 0.367 nan 8.370 nan 0.000 0.476 57 D N 1.975 122.371 120.400 -0.007 0.000 2.244 57 D HA -0.313 4.327 4.640 0.000 0.000 0.197 57 D C 1.340 177.635 176.300 -0.008 0.000 1.006 57 D CA 1.030 55.026 54.000 -0.008 0.000 0.888 57 D CB -0.131 40.664 40.800 -0.009 0.000 0.912 57 D HN 0.325 nan 8.370 nan 0.000 0.452 58 S N 0.159 115.856 115.700 -0.006 0.000 2.329 58 S HA -0.030 4.440 4.470 0.000 0.000 0.215 58 S C 2.271 176.868 174.600 -0.005 0.000 1.031 58 S CA 0.570 58.767 58.200 -0.006 0.000 0.985 58 S CB -0.333 62.863 63.200 -0.006 0.000 0.917 58 S HN 0.307 nan 8.310 nan 0.000 0.441 59 L N 1.185 122.406 121.223 -0.004 0.000 2.201 59 L HA -0.034 4.307 4.340 0.000 0.000 0.212 59 L C 2.657 179.527 176.870 0.000 0.000 1.105 59 L CA 0.956 55.794 54.840 -0.002 0.000 0.775 59 L CB -0.524 41.535 42.059 -0.001 0.000 0.913 59 L HN 0.455 nan 8.230 nan 0.000 0.440 60 M N -0.281 119.319 119.600 -0.001 0.000 2.252 60 M HA -0.253 4.227 4.480 0.000 0.000 0.257 60 M C 1.316 177.619 176.300 0.005 0.000 1.077 60 M CA 1.696 56.995 55.300 -0.001 0.000 1.066 60 M CB 0.050 32.645 32.600 -0.008 0.000 1.380 60 M HN 0.200 nan 8.290 nan 0.000 0.412 61 E N -1.467 118.740 120.200 0.011 0.000 2.498 61 E HA 0.090 4.441 4.350 0.000 0.000 0.203 61 E C 1.502 178.133 176.600 0.052 0.000 1.013 61 E CA 0.280 56.702 56.400 0.037 0.000 0.927 61 E CB 0.179 29.897 29.700 0.030 0.000 1.012 61 E HN 0.434 nan 8.360 nan 0.000 0.482 62 T N 1.318 115.883 114.554 0.018 0.000 2.746 62 T HA -0.079 4.272 4.350 0.000 0.000 0.267 62 T C -0.923 173.769 174.700 -0.013 0.000 1.039 62 T CA 1.018 63.114 62.100 -0.007 0.000 1.142 62 T CB -0.929 67.930 68.868 -0.015 0.000 0.866 62 T HN 0.133 nan 8.240 nan 0.000 0.444 63 P HA -0.143 nan 4.420 nan 0.000 0.214 63 P C 1.251 178.558 177.300 0.012 0.000 1.163 63 P CA 1.311 64.418 63.100 0.011 0.000 0.889 63 P CB -0.080 31.639 31.700 0.032 0.000 0.790 64 H N -0.460 118.589 119.070 -0.035 0.000 2.387 64 H HA -0.039 4.517 4.556 0.000 0.000 0.299 64 H C 2.070 177.370 175.328 -0.046 0.000 1.090 64 H CA 1.671 57.701 56.048 -0.031 0.000 1.332 64 H CB -0.155 29.593 29.762 -0.024 0.000 1.386 64 H HN -0.104 nan 8.280 nan 0.000 0.516 65 R N -0.207 120.246 120.500 -0.078 0.000 2.062 65 R HA -0.058 4.282 4.340 0.000 0.000 0.231 65 R C 2.542 178.716 176.300 -0.210 0.000 1.136 65 R CA 1.623 57.640 56.100 -0.138 0.000 0.948 65 R CB -0.250 30.015 30.300 -0.057 0.000 0.845 65 R HN 0.366 nan 8.270 nan 0.000 0.430 66 I N 0.741 121.178 120.570 -0.222 0.000 2.194 66 I HA -0.324 3.846 4.170 0.000 0.000 0.246 66 I C 2.615 178.470 176.117 -0.436 0.000 1.093 66 I CA 1.370 62.438 61.300 -0.386 0.000 1.355 66 I CB -0.491 37.280 38.000 -0.382 0.000 1.046 66 I HN 0.245 nan 8.210 nan 0.000 0.413 67 A N 0.672 123.342 122.820 -0.249 0.000 1.865 67 A HA -0.269 4.051 4.320 0.000 0.000 0.217 67 A C 2.438 179.972 177.584 -0.083 0.000 1.191 67 A CA 1.875 53.849 52.037 -0.106 0.000 0.623 67 A CB -0.572 18.381 19.000 -0.080 0.000 0.826 67 A HN 0.290 nan 8.150 nan 0.000 0.444 68 K N -0.652 119.630 120.400 -0.195 0.000 2.097 68 K HA -0.133 4.187 4.320 0.000 0.000 0.206 68 K C 2.088 178.633 176.600 -0.091 0.000 1.049 68 K CA 1.699 57.895 56.287 -0.152 0.000 0.933 68 K CB -0.311 32.052 32.500 -0.230 0.000 0.717 68 K HN 0.593 nan 8.250 nan 0.000 0.442 69 M N -0.135 119.384 119.600 -0.136 0.000 2.117 69 M HA -0.211 4.270 4.480 0.000 0.000 0.262 69 M C 1.632 177.907 176.300 -0.041 0.000 1.065 69 M CA 1.543 56.766 55.300 -0.129 0.000 1.114 69 M CB -0.170 32.308 32.600 -0.203 0.000 1.361 69 M HN 0.047 nan 8.290 nan 0.000 0.408 70 Y N 0.130 120.372 120.300 -0.097 0.000 2.089 70 Y HA -0.172 4.378 4.550 0.000 0.000 0.282 70 Y C 2.564 178.534 175.900 0.117 0.000 1.139 70 Y CA 1.425 59.532 58.100 0.012 0.000 1.123 70 Y CB -1.400 37.188 38.460 0.214 0.000 0.980 70 Y HN 0.046 nan 8.280 nan 0.000 0.493 71 V N 0.291 120.362 119.914 0.262 0.000 2.244 71 V HA -0.231 3.889 4.120 0.000 0.000 0.244 71 V C 1.918 178.065 176.094 0.087 0.000 1.042 71 V CA 2.247 64.644 62.300 0.161 0.000 1.006 71 V CB -0.565 31.327 31.823 0.114 0.000 0.641 71 V HN 0.309 nan 8.190 nan 0.000 0.446 72 D N -0.869 119.555 120.400 0.040 0.000 2.213 72 D HA -0.028 4.612 4.640 0.000 0.000 0.205 72 D C 1.860 178.149 176.300 -0.018 0.000 0.961 72 D CA 0.830 54.835 54.000 0.008 0.000 0.853 72 D CB 0.333 41.128 40.800 -0.009 0.000 0.967 72 D HN 0.598 nan 8.370 nan 0.000 0.496 73 E N 0.607 120.781 120.200 -0.043 0.000 2.430 73 E HA 0.136 4.486 4.350 0.000 0.000 0.253 73 E C 2.135 178.654 176.600 -0.134 0.000 0.903 73 E CA -0.245 56.104 56.400 -0.084 0.000 1.082 73 E CB -0.043 29.596 29.700 -0.101 0.000 1.751 73 E HN 0.089 nan 8.360 nan 0.000 0.530 74 I N -0.751 119.675 120.570 -0.240 0.000 2.953 74 I HA -0.095 4.075 4.170 0.000 0.000 0.271 74 I C 0.536 176.391 176.117 -0.435 0.000 1.286 74 I CA 1.263 62.327 61.300 -0.393 0.000 1.449 74 I CB 0.002 37.663 38.000 -0.566 0.000 1.086 74 I HN 0.026 nan 8.210 nan 0.000 0.483 75 F N 0.814 120.706 119.950 -0.096 0.000 2.781 75 F HA 0.225 4.752 4.527 0.000 0.000 0.322 75 F C 2.343 178.044 175.800 -0.165 0.000 1.108 75 F CA -0.244 57.664 58.000 -0.153 0.000 1.179 75 F CB -0.480 38.429 39.000 -0.151 0.000 1.072 75 F HN 0.120 nan 8.300 nan 0.000 0.545 76 S N -0.415 115.285 115.700 0.001 0.000 2.462 76 S HA -0.160 4.310 4.470 0.000 0.000 0.243 76 S C 2.211 176.704 174.600 -0.178 0.000 1.003 76 S CA 1.343 59.514 58.200 -0.049 0.000 0.970 76 S CB -0.953 62.221 63.200 -0.043 0.000 0.762 76 S HN 0.376 nan 8.310 nan 0.000 0.510 77 G N 0.836 109.428 108.800 -0.347 0.000 2.679 77 G HA2 0.178 4.138 3.960 0.000 0.000 0.212 77 G HA3 0.178 4.138 3.960 0.000 0.000 0.212 77 G C 1.167 175.601 174.900 -0.776 0.000 1.137 77 G CA 0.219 44.777 45.100 -0.904 0.000 0.787 77 G HN 0.557 nan 8.290 nan 0.000 0.534 78 L N -0.268 120.756 121.223 -0.332 0.000 2.418 78 L HA 0.150 4.491 4.340 0.000 0.000 0.218 78 L C 0.527 177.336 176.870 -0.102 0.000 1.125 78 L CA 0.172 54.898 54.840 -0.190 0.000 0.835 78 L CB 0.181 42.178 42.059 -0.104 0.000 0.953 78 L HN 0.054 nan 8.230 nan 0.000 0.454 79 D N -1.276 119.075 120.400 -0.082 0.000 2.329 79 D HA 0.055 4.695 4.640 0.000 0.000 0.232 79 D C 0.285 176.652 176.300 0.111 0.000 1.088 79 D CA -0.455 53.571 54.000 0.043 0.000 0.835 79 D CB 1.069 41.900 40.800 0.052 0.000 1.078 79 D HN -0.027 nan 8.370 nan 0.000 0.495 80 Y N 2.135 122.514 120.300 0.132 0.000 2.632 80 Y HA 0.058 4.608 4.550 0.000 0.000 0.301 80 Y C 2.146 178.108 175.900 0.104 0.000 1.172 80 Y CA 0.581 58.777 58.100 0.159 0.000 1.328 80 Y CB 0.010 38.425 38.460 -0.075 0.000 1.016 80 Y HN 0.587 nan 8.280 nan 0.000 0.529 81 A N -0.267 122.666 122.820 0.189 0.000 2.119 81 A HA -0.092 4.228 4.320 0.000 0.000 0.217 81 A C 1.633 179.289 177.584 0.120 0.000 1.153 81 A CA 1.057 53.170 52.037 0.127 0.000 0.692 81 A CB -0.224 18.831 19.000 0.092 0.000 0.799 81 A HN 0.323 nan 8.150 nan 0.000 0.458 82 N N -1.046 117.755 118.700 0.169 0.000 2.235 82 N HA 0.138 4.878 4.740 0.000 0.000 0.209 82 N C -0.330 175.258 175.510 0.131 0.000 1.122 82 N CA -0.208 52.941 53.050 0.165 0.000 0.845 82 N CB -0.083 38.515 38.487 0.185 0.000 1.004 82 N HN 0.429 nan 8.380 nan 0.000 0.499 83 F N 3.959 123.768 119.950 -0.236 0.000 2.553 83 F HA 0.158 4.685 4.527 0.001 0.000 0.356 83 F C -1.588 173.991 175.800 -0.368 0.000 1.142 83 F CA -1.824 55.735 58.000 -0.735 0.000 1.322 83 F CB 0.398 39.033 39.000 -0.607 0.000 1.126 83 F HN 0.013 nan 8.300 nan 0.000 0.599 84 P HA 0.083 nan 4.420 nan 0.000 0.275 84 P C -1.483 175.629 177.300 -0.314 0.000 1.227 84 P CA -0.412 62.383 63.100 -0.507 0.000 0.781 84 P CB 0.600 31.969 31.700 -0.552 0.000 0.906 85 K N 2.955 123.268 120.400 -0.145 0.000 2.402 85 K HA 0.185 4.505 4.320 0.000 0.000 0.285 85 K C 0.454 177.010 176.600 -0.073 0.000 1.054 85 K CA -0.235 56.016 56.287 -0.060 0.000 1.001 85 K CB 0.075 32.553 32.500 -0.037 0.000 0.946 85 K HN 0.381 nan 8.250 nan 0.000 0.473 86 I N 2.733 123.284 120.570 -0.032 0.000 2.532 86 I HA 0.148 4.318 4.170 0.000 0.000 0.292 86 I C 0.844 176.956 176.117 -0.008 0.000 1.014 86 I CA -0.009 61.275 61.300 -0.026 0.000 1.340 86 I CB 1.213 39.229 38.000 0.027 0.000 1.422 86 I HN 0.673 nan 8.210 nan 0.000 0.528 87 T N 4.962 119.509 114.554 -0.012 0.000 3.105 87 T HA 0.732 5.082 4.350 0.000 0.000 0.321 87 T C -1.016 173.687 174.700 0.004 0.000 1.135 87 T CA -0.705 61.395 62.100 -0.001 0.000 1.053 87 T CB 1.148 70.014 68.868 -0.003 0.000 1.133 87 T HN 0.327 nan 8.240 nan 0.000 0.463 88 L N 3.424 124.654 121.223 0.011 0.000 2.309 88 L HA 0.837 5.177 4.340 0.000 0.000 0.261 88 L C -0.464 176.421 176.870 0.026 0.000 1.021 88 L CA -1.547 53.304 54.840 0.020 0.000 0.823 88 L CB 2.204 44.274 42.059 0.018 0.000 1.366 88 L HN 0.841 nan 8.230 nan 0.000 0.423 89 I N -2.435 118.157 120.570 0.036 0.000 2.647 89 I HA 0.508 4.678 4.170 0.000 0.000 0.295 89 I C -0.462 175.679 176.117 0.040 0.000 1.078 89 I CA -0.756 60.565 61.300 0.034 0.000 1.048 89 I CB 2.042 40.062 38.000 0.033 0.000 1.239 89 I HN 0.616 nan 8.210 nan 0.000 0.421 90 E N 3.264 123.484 120.200 0.032 0.000 2.502 90 E HA -0.134 4.216 4.350 0.000 0.000 0.261 90 E C 0.050 176.672 176.600 0.038 0.000 0.974 90 E CA 0.132 56.552 56.400 0.033 0.000 0.936 90 E CB 0.492 30.206 29.700 0.025 0.000 0.926 90 E HN 0.637 nan 8.360 nan 0.000 0.459 91 N N 3.657 122.383 118.700 0.043 0.000 3.111 91 N HA -0.014 4.726 4.740 0.000 0.000 0.302 91 N C 0.103 175.632 175.510 0.031 0.000 1.317 91 N CA 0.255 53.332 53.050 0.044 0.000 1.151 91 N CB 0.097 38.617 38.487 0.054 0.000 1.456 91 N HN 0.381 nan 8.380 nan 0.000 0.547 92 K N -0.099 120.317 120.400 0.026 0.000 2.280 92 K HA -0.106 4.215 4.320 0.000 0.000 0.202 92 K C 0.972 177.582 176.600 0.017 0.000 1.047 92 K CA 1.120 57.419 56.287 0.020 0.000 0.942 92 K CB 0.046 32.557 32.500 0.018 0.000 0.739 92 K HN 0.368 nan 8.250 nan 0.000 0.457 93 M N 0.511 120.123 119.600 0.019 0.000 2.619 93 M HA 0.027 4.507 4.480 0.000 0.000 0.251 93 M C -0.174 176.133 176.300 0.012 0.000 1.106 93 M CA 0.634 55.943 55.300 0.014 0.000 1.086 93 M CB -0.180 32.428 32.600 0.015 0.000 1.465 93 M HN -0.174 nan 8.290 nan 0.000 0.506 94 K N 0.277 120.686 120.400 0.015 0.000 3.257 94 K HA -0.107 4.213 4.320 0.000 0.000 0.270 94 K C -1.148 175.456 176.600 0.007 0.000 0.984 94 K CA 0.186 56.480 56.287 0.012 0.000 0.739 94 K CB -2.116 30.389 32.500 0.008 0.000 1.351 94 K HN 0.221 nan 8.250 nan 0.000 0.463 95 V N 1.901 121.819 119.914 0.007 0.000 2.397 95 V HA 0.030 4.150 4.120 0.000 0.000 0.262 95 V C 1.277 177.364 176.094 -0.012 0.000 1.047 95 V CA 0.402 62.698 62.300 -0.007 0.000 1.003 95 V CB 0.751 32.564 31.823 -0.016 0.000 1.037 95 V HN 0.489 nan 8.190 nan 0.000 0.480 96 D N 2.077 122.468 120.400 -0.016 0.000 2.395 96 D HA 0.102 4.742 4.640 0.000 0.000 0.213 96 D C 0.326 176.607 176.300 -0.033 0.000 1.110 96 D CA -0.197 53.791 54.000 -0.019 0.000 0.835 96 D CB 0.834 41.626 40.800 -0.014 0.000 0.965 96 D HN 0.447 nan 8.370 nan 0.000 0.505 97 E N 0.973 121.151 120.200 -0.037 0.000 2.235 97 E HA 0.287 4.638 4.350 0.000 0.000 0.265 97 E C 0.433 177.001 176.600 -0.053 0.000 0.940 97 E CA -0.821 55.557 56.400 -0.037 0.000 0.819 97 E CB 2.361 32.048 29.700 -0.021 0.000 1.206 97 E HN 0.252 nan 8.360 nan 0.000 0.409 98 M N 0.034 119.621 119.600 -0.021 0.000 2.245 98 M HA 0.272 4.752 4.480 0.000 0.000 0.344 98 M C -0.703 175.576 176.300 -0.034 0.000 1.170 98 M CA -0.225 55.081 55.300 0.009 0.000 1.135 98 M CB 0.370 33.090 32.600 0.200 0.000 1.574 98 M HN -0.039 nan 8.290 nan 0.000 0.452 99 V N 3.691 123.505 119.914 -0.166 0.000 2.435 99 V HA 0.525 4.646 4.120 0.000 0.000 0.290 99 V C 0.007 176.089 176.094 -0.020 0.000 1.030 99 V CA -0.412 61.795 62.300 -0.155 0.000 0.881 99 V CB 1.761 33.368 31.823 -0.360 0.000 0.983 99 V HN 1.058 nan 8.190 nan 0.000 0.445 100 T N 3.634 118.225 114.554 0.061 0.000 2.893 100 T HA 0.632 4.982 4.350 0.000 0.000 0.291 100 T C -0.711 174.054 174.700 0.109 0.000 1.028 100 T CA -0.520 61.656 62.100 0.127 0.000 0.995 100 T CB 2.019 70.980 68.868 0.155 0.000 1.051 100 T HN 0.301 nan 8.240 nan 0.000 0.470 101 V N 3.902 123.893 119.914 0.127 0.000 2.357 101 V HA 0.395 4.515 4.120 0.000 0.000 0.281 101 V C 0.271 176.421 176.094 0.094 0.000 1.015 101 V CA -0.922 61.437 62.300 0.098 0.000 0.827 101 V CB 0.844 32.728 31.823 0.102 0.000 1.018 101 V HN 0.813 nan 8.190 nan 0.000 0.432 102 R N 2.408 122.955 120.500 0.077 0.000 2.596 102 R HA 0.522 4.863 4.340 0.000 0.000 0.267 102 R C -0.463 175.869 176.300 0.054 0.000 1.026 102 R CA -0.590 55.557 56.100 0.078 0.000 1.087 102 R CB 0.694 31.056 30.300 0.104 0.000 1.132 102 R HN 0.516 nan 8.270 nan 0.000 0.531 103 D N 0.493 120.923 120.400 0.050 0.000 2.689 103 D HA -0.161 4.479 4.640 0.000 0.000 0.237 103 D C -0.431 175.878 176.300 0.015 0.000 1.148 103 D CA 0.975 54.989 54.000 0.024 0.000 0.656 103 D CB -0.931 39.877 40.800 0.013 0.000 1.050 103 D HN 0.491 nan 8.370 nan 0.000 0.426 104 I N 0.767 121.352 120.570 0.025 0.000 2.496 104 I HA -0.031 4.139 4.170 0.000 0.000 0.285 104 I C 1.318 177.441 176.117 0.010 0.000 1.080 104 I CA 0.281 61.594 61.300 0.022 0.000 1.404 104 I CB 0.784 38.806 38.000 0.036 0.000 1.403 104 I HN -0.187 nan 8.210 nan 0.000 0.539 105 T N 7.937 122.492 114.554 0.002 0.000 2.817 105 T HA 0.254 4.605 4.350 0.000 0.000 0.295 105 T C -0.283 174.415 174.700 -0.002 0.000 0.958 105 T CA 0.093 62.189 62.100 -0.006 0.000 1.157 105 T CB 0.071 68.931 68.868 -0.012 0.000 0.898 105 T HN 0.329 nan 8.240 nan 0.000 0.536 106 L N 5.082 126.302 121.223 -0.005 0.000 2.406 106 L HA 0.510 4.850 4.340 0.000 0.000 0.270 106 L C -0.231 176.629 176.870 -0.017 0.000 0.982 106 L CA -0.499 54.340 54.840 -0.003 0.000 0.843 106 L CB 1.328 43.392 42.059 0.007 0.000 1.225 106 L HN 0.689 nan 8.230 nan 0.000 0.412 107 T N 0.517 115.055 114.554 -0.025 0.000 2.809 107 T HA 0.583 4.933 4.350 0.000 0.000 0.296 107 T C -0.272 174.399 174.700 -0.048 0.000 1.015 107 T CA -0.524 61.553 62.100 -0.039 0.000 0.954 107 T CB 1.581 70.420 68.868 -0.047 0.000 0.950 107 T HN 0.458 nan 8.240 nan 0.000 0.450 108 S N 1.960 117.631 115.700 -0.049 0.000 2.837 108 S HA 0.888 5.358 4.470 0.000 0.000 0.314 108 S C -0.781 173.794 174.600 -0.043 0.000 1.098 108 S CA -0.584 57.590 58.200 -0.042 0.000 0.903 108 S CB 1.558 64.740 63.200 -0.029 0.000 1.310 108 S HN 0.847 nan 8.310 nan 0.000 0.581 109 T N 1.261 115.809 114.554 -0.011 0.000 2.971 109 T HA 0.393 4.744 4.350 0.000 0.000 0.304 109 T C -0.533 174.193 174.700 0.043 0.000 1.038 109 T CA -0.601 61.505 62.100 0.011 0.000 1.007 109 T CB 0.368 69.243 68.868 0.012 0.000 1.055 109 T HN 0.910 nan 8.240 nan 0.000 0.451 110 C N 2.521 121.886 119.300 0.110 0.000 2.499 110 C HA 0.426 4.886 4.460 0.000 0.000 0.386 110 C C 1.774 176.870 174.990 0.176 0.000 1.293 110 C CA -0.662 58.465 59.018 0.183 0.000 1.884 110 C CB -0.649 27.281 27.740 0.316 0.000 2.509 110 C HN 1.081 nan 8.230 nan 0.000 0.566 111 E N 2.660 122.938 120.200 0.131 0.000 2.409 111 E HA -0.145 4.205 4.350 0.000 0.000 0.198 111 E C 1.679 178.431 176.600 0.254 0.000 1.024 111 E CA 1.324 57.829 56.400 0.175 0.000 0.861 111 E CB -0.115 29.636 29.700 0.084 0.000 0.788 111 E HN 0.884 nan 8.360 nan 0.000 0.521 112 S N 0.560 116.366 115.700 0.177 0.000 2.395 112 S HA -0.118 4.353 4.470 0.000 0.000 0.225 112 S C 1.567 176.037 174.600 -0.216 0.000 1.027 112 S CA 0.806 59.005 58.200 -0.002 0.000 0.965 112 S CB -0.370 62.864 63.200 0.058 0.000 0.812 112 S HN 0.442 nan 8.310 nan 0.000 0.482 113 H N -1.345 117.871 119.070 0.243 0.000 3.233 113 H HA 0.313 4.870 4.556 0.000 0.000 0.263 113 H C -0.573 174.986 175.328 0.385 0.000 1.168 113 H CA -0.220 55.969 56.048 0.235 0.000 1.159 113 H CB 0.418 30.284 29.762 0.174 0.000 1.593 113 H HN 0.283 nan 8.280 nan 0.000 0.580 114 F N 1.090 121.156 119.950 0.194 0.000 3.074 114 F HA -0.213 4.314 4.527 0.001 0.000 0.287 114 F C -0.146 175.783 175.800 0.215 0.000 0.932 114 F CA 0.119 58.248 58.000 0.215 0.000 0.995 114 F CB -1.955 37.164 39.000 0.197 0.000 0.966 114 F HN -0.118 nan 8.300 nan 0.000 0.721 115 V N -0.461 119.635 119.914 0.304 0.000 2.815 115 V HA 0.439 4.560 4.120 0.000 0.000 0.314 115 V C 0.795 176.979 176.094 0.148 0.000 1.064 115 V CA -0.871 61.557 62.300 0.214 0.000 0.952 115 V CB 2.251 34.214 31.823 0.233 0.000 1.020 115 V HN 0.147 nan 8.190 nan 0.000 0.439 116 T N 4.783 119.394 114.554 0.096 0.000 2.934 116 T HA 0.262 4.612 4.350 0.000 0.000 0.306 116 T C -0.173 174.610 174.700 0.138 0.000 1.042 116 T CA 0.787 62.924 62.100 0.061 0.000 1.145 116 T CB -0.277 68.562 68.868 -0.049 0.000 0.982 116 T HN 0.333 nan 8.240 nan 0.000 0.544 117 I N 3.288 123.873 120.570 0.025 0.000 2.382 117 I HA 0.295 4.465 4.170 0.000 0.000 0.286 117 I C -0.251 175.844 176.117 -0.037 0.000 1.002 117 I CA -0.679 60.568 61.300 -0.089 0.000 1.135 117 I CB 1.774 39.623 38.000 -0.251 0.000 1.288 117 I HN 0.547 nan 8.210 nan 0.000 0.448 118 D N 4.957 125.364 120.400 0.011 0.000 2.381 118 D HA 0.687 5.328 4.640 0.000 0.000 0.235 118 D C -0.185 176.107 176.300 -0.013 0.000 1.068 118 D CA -0.073 53.944 54.000 0.028 0.000 0.832 118 D CB 1.450 42.325 40.800 0.124 0.000 1.101 118 D HN 0.674 nan 8.370 nan 0.000 0.515 119 G N 1.979 110.766 108.800 -0.020 0.000 2.827 119 G HA2 0.604 4.564 3.960 0.000 0.000 0.296 119 G HA3 0.604 4.564 3.960 0.000 0.000 0.296 119 G C -1.390 173.503 174.900 -0.011 0.000 1.362 119 G CA -0.779 44.310 45.100 -0.018 0.000 0.809 119 G HN 0.303 nan 8.290 nan 0.000 0.522 120 K N -0.540 119.857 120.400 -0.005 0.000 2.482 120 K HA 0.748 5.068 4.320 0.000 0.000 0.251 120 K C -0.445 176.165 176.600 0.017 0.000 0.936 120 K CA -0.217 56.070 56.287 0.000 0.000 0.791 120 K CB 1.968 34.461 32.500 -0.012 0.000 1.213 120 K HN 0.842 nan 8.250 nan 0.000 0.428 121 A N 1.734 124.572 122.820 0.030 0.000 2.325 121 A HA 0.786 5.106 4.320 0.000 0.000 0.333 121 A C -0.803 176.820 177.584 0.065 0.000 1.155 121 A CA -0.466 51.600 52.037 0.050 0.000 0.814 121 A CB 1.155 20.189 19.000 0.056 0.000 1.206 121 A HN 0.536 nan 8.150 nan 0.000 0.482 122 T N 1.449 116.060 114.554 0.094 0.000 2.890 122 T HA 0.504 4.854 4.350 0.000 0.000 0.295 122 T C -1.065 173.756 174.700 0.201 0.000 0.993 122 T CA -0.193 61.983 62.100 0.127 0.000 0.979 122 T CB 0.997 69.916 68.868 0.085 0.000 0.967 122 T HN 0.468 nan 8.240 nan 0.000 0.441 123 V N 2.965 122.979 119.914 0.166 0.000 2.448 123 V HA 0.894 5.014 4.120 0.000 0.000 0.295 123 V C -0.079 176.106 176.094 0.153 0.000 1.025 123 V CA -0.678 61.696 62.300 0.123 0.000 0.859 123 V CB 1.520 33.395 31.823 0.087 0.000 0.988 123 V HN 1.036 nan 8.190 nan 0.000 0.431 124 A N 4.969 127.803 122.820 0.024 0.000 2.401 124 A HA 1.021 5.342 4.320 0.000 0.000 0.310 124 A C -1.349 176.217 177.584 -0.030 0.000 1.075 124 A CA -0.571 51.490 52.037 0.040 0.000 0.746 124 A CB 1.823 20.897 19.000 0.122 0.000 1.277 124 A HN 1.336 nan 8.150 nan 0.000 0.425 125 Y N -0.922 119.421 120.300 0.072 0.000 2.609 125 Y HA 0.743 5.293 4.550 0.000 0.000 0.336 125 Y C -1.547 174.511 175.900 0.264 0.000 1.129 125 Y CA -1.456 56.755 58.100 0.184 0.000 1.040 125 Y CB 0.975 39.481 38.460 0.077 0.000 1.310 125 Y HN 0.490 nan 8.280 nan 0.000 0.460 126 I N 3.784 124.536 120.570 0.304 0.000 2.330 126 I HA 0.365 4.535 4.170 0.000 0.000 0.286 126 I C -2.480 173.722 176.117 0.142 0.000 1.025 126 I CA -2.144 59.196 61.300 0.067 0.000 1.197 126 I CB 1.386 39.403 38.000 0.028 0.000 1.358 126 I HN 0.383 nan 8.210 nan 0.000 0.467 127 P HA -0.024 nan 4.420 nan 0.000 0.260 127 P C 0.006 177.387 177.300 0.135 0.000 1.185 127 P CA 0.396 63.609 63.100 0.189 0.000 0.763 127 P CB 0.843 32.581 31.700 0.063 0.000 0.776 128 K N 2.993 123.487 120.400 0.156 0.000 2.878 128 K HA 0.044 4.364 4.320 0.000 0.000 0.204 128 K C 0.668 177.312 176.600 0.074 0.000 1.093 128 K CA 0.286 56.628 56.287 0.092 0.000 1.250 128 K CB 0.006 32.555 32.500 0.082 0.000 1.692 128 K HN 0.179 nan 8.250 nan 0.000 0.470 129 D N 0.245 120.685 120.400 0.066 0.000 2.366 129 D HA 0.048 4.688 4.640 0.000 0.000 0.205 129 D C -0.237 176.098 176.300 0.058 0.000 1.022 129 D CA 0.296 54.327 54.000 0.051 0.000 0.868 129 D CB 0.758 41.580 40.800 0.037 0.000 0.953 129 D HN 0.238 nan 8.370 nan 0.000 0.514 130 S N -0.482 115.265 115.700 0.077 0.000 2.541 130 S HA 0.595 5.066 4.470 0.000 0.000 0.280 130 S C -0.645 174.033 174.600 0.130 0.000 1.112 130 S CA -0.871 57.376 58.200 0.078 0.000 0.925 130 S CB 2.681 65.910 63.200 0.048 0.000 1.067 130 S HN -0.182 nan 8.310 nan 0.000 0.479 131 V N 3.375 123.364 119.914 0.125 0.000 2.334 131 V HA 0.401 4.521 4.120 0.000 0.000 0.281 131 V C 0.131 176.301 176.094 0.128 0.000 1.016 131 V CA -0.707 61.706 62.300 0.189 0.000 0.832 131 V CB 1.003 32.911 31.823 0.142 0.000 0.999 131 V HN 0.964 nan 8.190 nan 0.000 0.439 132 I N 3.862 124.498 120.570 0.111 0.000 2.696 132 I HA 0.427 4.597 4.170 0.000 0.000 0.284 132 I C 1.216 177.368 176.117 0.058 0.000 1.129 132 I CA 0.247 61.563 61.300 0.027 0.000 1.410 132 I CB 0.878 38.828 38.000 -0.084 0.000 1.399 132 I HN 0.717 nan 8.210 nan 0.000 0.579 133 G N 6.705 115.521 108.800 0.027 0.000 2.340 133 G HA2 0.126 4.086 3.960 0.000 0.000 0.245 133 G HA3 0.126 4.086 3.960 0.000 0.000 0.245 133 G C 0.794 175.714 174.900 0.032 0.000 1.294 133 G CA -0.408 44.709 45.100 0.028 0.000 0.896 133 G HN 0.822 nan 8.290 nan 0.000 0.522 134 L N 2.495 123.748 121.223 0.050 0.000 1.978 134 L HA -0.256 4.085 4.340 0.000 0.000 0.218 134 L C 3.265 180.152 176.870 0.029 0.000 1.075 134 L CA 2.172 57.046 54.840 0.057 0.000 0.767 134 L CB -0.561 41.531 42.059 0.054 0.000 0.890 134 L HN 0.734 nan 8.230 nan 0.000 0.434 135 S N -0.727 114.979 115.700 0.011 0.000 2.462 135 S HA -0.177 4.294 4.470 0.000 0.000 0.243 135 S C 1.883 176.468 174.600 -0.025 0.000 1.003 135 S CA 0.899 59.096 58.200 -0.005 0.000 0.970 135 S CB -0.275 62.918 63.200 -0.012 0.000 0.762 135 S HN 0.295 nan 8.310 nan 0.000 0.510 136 K N 1.436 121.817 120.400 -0.031 0.000 2.148 136 K HA 0.197 4.517 4.320 0.000 0.000 0.204 136 K C 1.990 178.552 176.600 -0.063 0.000 1.050 136 K CA 0.944 57.190 56.287 -0.068 0.000 0.942 136 K CB -0.732 31.726 32.500 -0.069 0.000 0.724 136 K HN 0.511 nan 8.250 nan 0.000 0.446 137 I N 1.653 122.210 120.570 -0.021 0.000 2.179 137 I HA -0.292 3.878 4.170 0.000 0.000 0.242 137 I C 1.967 178.090 176.117 0.010 0.000 1.088 137 I CA 1.096 62.397 61.300 0.001 0.000 1.357 137 I CB -0.380 37.645 38.000 0.042 0.000 1.051 137 I HN 0.245 nan 8.210 nan 0.000 0.409 138 N N 0.966 119.671 118.700 0.008 0.000 2.104 138 N HA -0.181 4.559 4.740 0.000 0.000 0.190 138 N C 1.943 177.447 175.510 -0.009 0.000 1.024 138 N CA 1.283 54.338 53.050 0.008 0.000 0.853 138 N CB -0.203 38.286 38.487 0.003 0.000 1.008 138 N HN 0.429 nan 8.380 nan 0.000 0.424 139 R N 0.824 121.297 120.500 -0.046 0.000 2.073 139 R HA -0.013 4.327 4.340 0.000 0.000 0.234 139 R C 2.367 178.611 176.300 -0.092 0.000 1.134 139 R CA 0.869 56.918 56.100 -0.084 0.000 0.952 139 R CB -0.445 29.770 30.300 -0.141 0.000 0.850 139 R HN 0.236 nan 8.270 nan 0.000 0.433 140 I N 0.572 121.079 120.570 -0.105 0.000 2.163 140 I HA -0.276 3.894 4.170 0.000 0.000 0.243 140 I C 2.366 178.585 176.117 0.171 0.000 1.085 140 I CA 1.207 62.478 61.300 -0.048 0.000 1.347 140 I CB -0.307 37.708 38.000 0.024 0.000 1.044 140 I HN -0.045 nan 8.210 nan 0.000 0.408 141 V N 0.165 120.164 119.914 0.142 0.000 2.287 141 V HA -0.300 3.821 4.120 0.000 0.000 0.248 141 V C 2.412 178.591 176.094 0.141 0.000 1.053 141 V CA 1.736 64.138 62.300 0.171 0.000 1.027 141 V CB -0.660 31.222 31.823 0.098 0.000 0.646 141 V HN 0.473 nan 8.190 nan 0.000 0.447 142 Q N -1.451 118.389 119.800 0.068 0.000 2.369 142 Q HA -0.093 4.247 4.340 0.000 0.000 0.206 142 Q C 1.980 177.978 176.000 -0.003 0.000 0.963 142 Q CA 1.110 56.927 55.803 0.023 0.000 0.894 142 Q CB -0.253 28.482 28.738 -0.005 0.000 0.965 142 Q HN 0.703 nan 8.270 nan 0.000 0.475 143 F N 0.504 120.349 119.950 -0.175 0.000 2.039 143 F HA -0.206 4.322 4.527 0.000 0.000 0.294 143 F C 1.629 177.249 175.800 -0.300 0.000 1.130 143 F CA 1.341 59.140 58.000 -0.334 0.000 1.189 143 F CB -0.501 38.141 39.000 -0.598 0.000 0.983 143 F HN -0.065 nan 8.300 nan 0.000 0.471 144 F N 0.649 120.571 119.950 -0.047 0.000 2.365 144 F HA 0.010 4.537 4.527 0.000 0.000 0.300 144 F C 2.477 178.209 175.800 -0.114 0.000 1.090 144 F CA 0.847 58.774 58.000 -0.121 0.000 1.408 144 F CB -1.451 37.593 39.000 0.073 0.000 1.060 144 F HN 0.111 nan 8.300 nan 0.000 0.534 145 A N -0.847 122.012 122.820 0.066 0.000 1.969 145 A HA -0.103 4.217 4.320 0.000 0.000 0.218 145 A C 1.485 179.049 177.584 -0.032 0.000 1.169 145 A CA 0.799 52.852 52.037 0.027 0.000 0.635 145 A CB -0.394 18.617 19.000 0.019 0.000 0.810 145 A HN 0.171 nan 8.150 nan 0.000 0.445 146 Q N 0.993 120.729 119.800 -0.107 0.000 3.181 146 Q HA 0.337 4.677 4.340 0.000 0.000 0.293 146 Q C -0.614 175.364 176.000 -0.036 0.000 1.406 146 Q CA 0.393 56.134 55.803 -0.103 0.000 1.026 146 Q CB -0.261 28.382 28.738 -0.158 0.000 1.630 146 Q HN 0.593 nan 8.270 nan 0.000 0.553 147 R N 0.059 120.601 120.500 0.070 0.000 2.716 147 R HA 0.454 4.794 4.340 0.000 0.000 0.271 147 R C -2.917 173.407 176.300 0.040 0.000 1.028 147 R CA -2.069 54.069 56.100 0.063 0.000 0.883 147 R CB 1.273 31.533 30.300 -0.066 0.000 1.250 147 R HN 0.029 nan 8.270 nan 0.000 0.465 148 P HA 0.099 nan 4.420 nan 0.000 0.276 148 P C -0.945 176.306 177.300 -0.082 0.000 1.230 148 P CA -0.064 62.877 63.100 -0.266 0.000 0.776 148 P CB 0.819 32.223 31.700 -0.494 0.000 0.888 149 Q N 1.054 120.852 119.800 -0.004 0.000 2.605 149 Q HA 0.597 4.938 4.340 0.000 0.000 0.296 149 Q C -1.303 174.743 176.000 0.076 0.000 1.056 149 Q CA -0.883 54.941 55.803 0.035 0.000 0.778 149 Q CB 2.514 31.278 28.738 0.044 0.000 1.497 149 Q HN 0.077 nan 8.270 nan 0.000 0.443 150 V N 1.743 121.702 119.914 0.075 0.000 2.419 150 V HA 0.141 4.261 4.120 0.000 0.000 0.287 150 V C 1.183 177.333 176.094 0.093 0.000 1.017 150 V CA -0.423 61.932 62.300 0.092 0.000 0.844 150 V CB 1.356 33.213 31.823 0.056 0.000 1.011 150 V HN 0.793 nan 8.190 nan 0.000 0.429 151 Q N 2.795 122.684 119.800 0.148 0.000 2.065 151 Q HA -0.314 4.026 4.340 0.000 0.000 0.213 151 Q C 1.725 177.769 176.000 0.073 0.000 1.012 151 Q CA 2.938 58.818 55.803 0.128 0.000 0.876 151 Q CB 0.189 29.052 28.738 0.208 0.000 0.954 151 Q HN 0.884 nan 8.270 nan 0.000 0.413 152 E N -0.124 120.112 120.200 0.059 0.000 2.114 152 E HA -0.242 4.108 4.350 0.000 0.000 0.199 152 E C 1.880 178.491 176.600 0.019 0.000 1.008 152 E CA 1.664 58.084 56.400 0.034 0.000 0.810 152 E CB -0.249 29.466 29.700 0.024 0.000 0.739 152 E HN 0.305 nan 8.360 nan 0.000 0.456 153 R N 0.111 120.623 120.500 0.020 0.000 2.062 153 R HA -0.079 4.261 4.340 0.000 0.000 0.229 153 R C 2.263 178.555 176.300 -0.013 0.000 1.128 153 R CA 0.852 56.953 56.100 0.002 0.000 0.960 153 R CB -0.352 29.954 30.300 0.011 0.000 0.855 153 R HN 0.226 nan 8.270 nan 0.000 0.432 154 L N 1.200 122.431 121.223 0.012 0.000 1.997 154 L HA -0.223 4.117 4.340 0.000 0.000 0.216 154 L C 1.905 178.763 176.870 -0.019 0.000 1.074 154 L CA 2.371 57.218 54.840 0.012 0.000 0.763 154 L CB -1.004 41.083 42.059 0.047 0.000 0.890 154 L HN 0.202 nan 8.230 nan 0.000 0.434 155 T N -0.673 113.880 114.554 -0.002 0.000 2.652 155 T HA -0.203 4.147 4.350 0.000 0.000 0.267 155 T C 1.824 176.495 174.700 -0.049 0.000 1.039 155 T CA 1.540 63.635 62.100 -0.008 0.000 1.153 155 T CB -0.315 68.561 68.868 0.013 0.000 0.863 155 T HN 0.418 nan 8.240 nan 0.000 0.428 156 Q N 1.198 120.967 119.800 -0.052 0.000 2.112 156 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 156 Q C 2.476 178.396 176.000 -0.133 0.000 0.987 156 Q CA 1.528 57.288 55.803 -0.071 0.000 0.858 156 Q CB -0.426 28.282 28.738 -0.050 0.000 0.905 156 Q HN 0.679 nan 8.270 nan 0.000 0.420 157 Q N -0.126 119.549 119.800 -0.209 0.000 2.084 157 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 157 Q C 2.257 177.934 176.000 -0.537 0.000 0.978 157 Q CA 0.972 56.515 55.803 -0.433 0.000 0.844 157 Q CB -0.101 28.254 28.738 -0.637 0.000 0.898 157 Q HN 0.395 nan 8.270 nan 0.000 0.426 158 I N 0.638 120.995 120.570 -0.355 0.000 2.127 158 I HA -0.267 3.903 4.170 0.000 0.000 0.241 158 I C 2.445 178.519 176.117 -0.073 0.000 1.075 158 I CA 0.888 62.108 61.300 -0.133 0.000 1.334 158 I CB -0.842 37.160 38.000 0.004 0.000 1.040 158 I HN 0.264 nan 8.210 nan 0.000 0.405 159 L N 1.612 122.784 121.223 -0.084 0.000 1.956 159 L HA -0.243 4.097 4.340 0.000 0.000 0.216 159 L C 2.488 179.327 176.870 -0.050 0.000 1.073 159 L CA 2.068 56.867 54.840 -0.068 0.000 0.762 159 L CB -0.775 41.240 42.059 -0.073 0.000 0.889 159 L HN 0.058 nan 8.230 nan 0.000 0.433 160 I N 0.334 120.866 120.570 -0.064 0.000 2.118 160 I HA -0.324 3.846 4.170 0.000 0.000 0.241 160 I C 2.776 178.893 176.117 0.000 0.000 1.070 160 I CA 1.734 63.011 61.300 -0.038 0.000 1.327 160 I CB -2.211 35.757 38.000 -0.054 0.000 1.034 160 I HN 0.429 nan 8.210 nan 0.000 0.405 161 A N 0.859 123.685 122.820 0.009 0.000 1.917 161 A HA -0.195 4.125 4.320 0.000 0.000 0.219 161 A C 2.464 180.136 177.584 0.147 0.000 1.182 161 A CA 1.657 53.793 52.037 0.166 0.000 0.633 161 A CB -0.876 18.355 19.000 0.386 0.000 0.819 161 A HN 0.437 nan 8.150 nan 0.000 0.448 162 L N -1.081 120.187 121.223 0.074 0.000 2.044 162 L HA -0.223 4.118 4.340 0.000 0.000 0.205 162 L C 2.948 179.808 176.870 -0.017 0.000 1.075 162 L CA 1.454 56.301 54.840 0.012 0.000 0.747 162 L CB -0.694 41.343 42.059 -0.036 0.000 0.903 162 L HN 0.482 nan 8.230 nan 0.000 0.435 163 Q N -0.444 119.352 119.800 -0.007 0.000 2.062 163 Q HA -0.245 4.095 4.340 0.000 0.000 0.209 163 Q C 2.135 178.139 176.000 0.007 0.000 0.996 163 Q CA 2.333 58.136 55.803 0.001 0.000 0.859 163 Q CB -0.644 28.098 28.738 0.006 0.000 0.920 163 Q HN 0.500 nan 8.270 nan 0.000 0.415 164 T N 1.865 116.431 114.554 0.019 0.000 2.635 164 T HA -0.154 4.196 4.350 0.000 0.000 0.267 164 T C 1.943 176.658 174.700 0.025 0.000 1.040 164 T CA 1.234 63.348 62.100 0.024 0.000 1.156 164 T CB -0.313 68.577 68.868 0.036 0.000 0.863 164 T HN 0.183 nan 8.240 nan 0.000 0.430 165 L N 0.203 121.450 121.223 0.039 0.000 2.141 165 L HA 0.016 4.356 4.340 0.000 0.000 0.209 165 L C 2.308 179.172 176.870 -0.010 0.000 1.094 165 L CA 1.030 55.889 54.840 0.032 0.000 0.763 165 L CB -0.494 41.599 42.059 0.057 0.000 0.908 165 L HN 0.267 nan 8.230 nan 0.000 0.437 166 L N -0.981 120.216 121.223 -0.043 0.000 2.375 166 L HA 0.194 4.535 4.340 0.000 0.000 0.215 166 L C 1.445 178.313 176.870 -0.003 0.000 1.108 166 L CA 0.605 55.409 54.840 -0.059 0.000 0.830 166 L CB -0.381 41.589 42.059 -0.149 0.000 0.959 166 L HN 0.430 nan 8.230 nan 0.000 0.457 167 G N 0.722 109.526 108.800 0.006 0.000 2.132 167 G HA2 -0.210 3.750 3.960 0.000 0.000 0.228 167 G HA3 -0.210 3.750 3.960 0.000 0.000 0.228 167 G C 0.077 174.995 174.900 0.030 0.000 1.000 167 G CA 0.204 45.315 45.100 0.018 0.000 0.693 167 G HN 0.299 nan 8.290 nan 0.000 0.515 168 T N -0.792 113.784 114.554 0.036 0.000 2.868 168 T HA 0.511 4.861 4.350 0.000 0.000 0.306 168 T C 0.474 175.207 174.700 0.055 0.000 1.224 168 T CA -0.624 61.509 62.100 0.055 0.000 1.012 168 T CB 1.490 70.415 68.868 0.094 0.000 1.221 168 T HN -0.027 nan 8.240 nan 0.000 0.499 169 N N 1.110 119.845 118.700 0.058 0.000 2.373 169 N HA 0.037 4.777 4.740 0.000 0.000 0.181 169 N C 0.025 175.598 175.510 0.105 0.000 1.082 169 N CA 0.096 53.180 53.050 0.058 0.000 0.885 169 N CB 0.115 38.626 38.487 0.039 0.000 0.977 169 N HN 0.395 nan 8.380 nan 0.000 0.462 170 N N 1.298 120.083 118.700 0.142 0.000 2.971 170 N HA 0.072 4.812 4.740 0.000 0.000 0.294 170 N C -0.638 175.132 175.510 0.434 0.000 1.210 170 N CA 0.240 53.445 53.050 0.258 0.000 1.157 170 N CB 0.484 39.057 38.487 0.144 0.000 1.450 170 N HN -0.094 nan 8.380 nan 0.000 0.527 171 V N -0.220 119.862 119.914 0.280 0.000 3.078 171 V HA 0.874 4.994 4.120 0.000 0.000 0.311 171 V C -0.610 175.228 176.094 -0.427 0.000 1.138 171 V CA -1.076 61.222 62.300 -0.004 0.000 1.007 171 V CB 2.230 34.047 31.823 -0.011 0.000 1.045 171 V HN 0.395 nan 8.190 nan 0.000 0.432 172 A N 2.238 124.561 122.820 -0.828 0.000 2.437 172 A HA 0.848 5.168 4.320 0.000 0.000 0.293 172 A C -1.549 175.641 177.584 -0.657 0.000 1.038 172 A CA -0.433 50.968 52.037 -1.061 0.000 0.708 172 A CB 1.793 19.399 19.000 -2.323 0.000 1.251 172 A HN 0.718 nan 8.150 nan 0.000 0.409 173 V N 1.151 120.878 119.914 -0.311 0.000 2.604 173 V HA 0.855 4.975 4.120 0.000 0.000 0.305 173 V C 0.124 176.266 176.094 0.080 0.000 1.043 173 V CA -0.511 61.755 62.300 -0.057 0.000 0.888 173 V CB 1.909 33.708 31.823 -0.039 0.000 0.995 173 V HN 1.007 nan 8.190 nan 0.000 0.429 174 S N 4.514 120.325 115.700 0.185 0.000 2.575 174 S HA 0.777 5.248 4.470 0.000 0.000 0.278 174 S C -1.223 173.437 174.600 0.100 0.000 1.139 174 S CA -0.435 57.868 58.200 0.173 0.000 0.954 174 S CB 0.998 64.347 63.200 0.248 0.000 1.054 174 S HN 0.568 nan 8.310 nan 0.000 0.483 175 I N 3.432 124.045 120.570 0.071 0.000 2.509 175 I HA 0.450 4.621 4.170 0.000 0.000 0.293 175 I C -0.807 175.336 176.117 0.043 0.000 1.020 175 I CA -0.614 60.717 61.300 0.052 0.000 1.088 175 I CB 1.930 39.960 38.000 0.050 0.000 1.267 175 I HN 0.557 nan 8.210 nan 0.000 0.430 176 D N 5.695 126.112 120.400 0.028 0.000 2.492 176 D HA 0.719 5.359 4.640 0.000 0.000 0.248 176 D C -1.276 175.034 176.300 0.016 0.000 1.101 176 D CA -0.049 53.964 54.000 0.021 0.000 0.840 176 D CB 2.192 42.994 40.800 0.003 0.000 1.209 176 D HN 0.646 nan 8.370 nan 0.000 0.524 177 A N 2.612 125.450 122.820 0.031 0.000 2.587 177 A HA 0.600 4.920 4.320 0.000 0.000 0.293 177 A C -1.427 176.175 177.584 0.031 0.000 1.087 177 A CA -0.581 51.457 52.037 0.001 0.000 0.692 177 A CB 1.643 20.608 19.000 -0.059 0.000 1.291 177 A HN 0.279 nan 8.150 nan 0.000 0.407 178 V N 2.683 122.580 119.914 -0.028 0.000 2.398 178 V HA 0.363 4.483 4.120 0.000 0.000 0.286 178 V C -0.525 175.512 176.094 -0.095 0.000 1.026 178 V CA -0.416 61.855 62.300 -0.049 0.000 0.868 178 V CB 1.229 32.969 31.823 -0.139 0.000 0.982 178 V HN 0.854 nan 8.190 nan 0.000 0.443 179 H N 4.933 123.930 119.070 -0.121 0.000 2.519 179 H HA 0.219 4.775 4.556 0.000 0.000 0.316 179 H C -0.370 174.864 175.328 -0.158 0.000 1.065 179 H CA -0.197 55.818 56.048 -0.055 0.000 1.264 179 H CB 1.492 31.245 29.762 -0.014 0.000 1.413 179 H HN 0.650 nan 8.280 nan 0.000 0.465 180 Y N 1.023 121.373 120.300 0.083 0.000 2.578 180 Y HA -0.118 4.432 4.550 0.000 0.000 0.297 180 Y C 2.419 178.333 175.900 0.024 0.000 1.176 180 Y CA 0.351 58.478 58.100 0.045 0.000 1.315 180 Y CB -0.012 38.464 38.460 0.026 0.000 1.031 180 Y HN 0.660 nan 8.280 nan 0.000 0.524 181 C N -3.500 115.865 119.300 0.108 0.000 2.618 181 C HA 0.190 4.650 4.460 0.000 0.000 0.264 181 C C 1.720 176.645 174.990 -0.108 0.000 1.334 181 C CA -0.026 58.960 59.018 -0.054 0.000 1.731 181 C CB -1.225 26.478 27.740 -0.061 0.000 1.852 181 C HN 0.220 nan 8.230 nan 0.000 0.566 182 V N 0.330 120.216 119.914 -0.046 0.000 3.523 182 V HA 0.125 4.245 4.120 0.000 0.000 0.255 182 V C 2.498 178.546 176.094 -0.076 0.000 1.226 182 V CA 1.208 63.467 62.300 -0.068 0.000 1.092 182 V CB -0.382 31.402 31.823 -0.065 0.000 0.817 182 V HN 0.571 nan 8.190 nan 0.000 0.458 183 K N 0.956 121.293 120.400 -0.104 0.000 2.306 183 K HA 0.247 4.568 4.320 0.000 0.000 0.200 183 K C 1.867 178.452 176.600 -0.024 0.000 1.083 183 K CA 0.987 57.198 56.287 -0.125 0.000 0.959 183 K CB 0.231 32.529 32.500 -0.337 0.000 0.994 183 K HN 0.321 nan 8.250 nan 0.000 0.492 184 A N 1.869 124.730 122.820 0.069 0.000 2.251 184 A HA 0.070 4.390 4.320 0.000 0.000 0.209 184 A C 0.624 178.251 177.584 0.071 0.000 1.187 184 A CA 0.030 52.157 52.037 0.150 0.000 0.823 184 A CB -0.025 19.162 19.000 0.311 0.000 0.846 184 A HN 0.347 nan 8.150 nan 0.000 0.486 185 R N -2.692 117.821 120.500 0.021 0.000 2.752 185 R HA 0.467 4.807 4.340 0.000 0.000 0.277 185 R C 0.310 176.587 176.300 -0.039 0.000 1.024 185 R CA 0.465 56.562 56.100 -0.004 0.000 0.866 185 R CB -0.526 29.773 30.300 -0.001 0.000 1.278 185 R HN 1.450 nan 8.270 nan 0.000 0.473 186 G N 1.448 110.229 108.800 -0.033 0.000 2.528 186 G HA2 -0.348 3.612 3.960 0.000 0.000 0.262 186 G HA3 -0.348 3.612 3.960 0.000 0.000 0.262 186 G C 0.795 175.682 174.900 -0.022 0.000 1.200 186 G CA 0.483 45.561 45.100 -0.035 0.000 0.951 186 G HN 0.962 nan 8.290 nan 0.000 0.566 187 I N 1.811 122.365 120.570 -0.026 0.000 2.399 187 I HA -0.070 4.100 4.170 0.000 0.000 0.254 187 I C 1.763 177.868 176.117 -0.019 0.000 1.146 187 I CA 2.384 63.672 61.300 -0.020 0.000 1.412 187 I CB -0.485 37.500 38.000 -0.024 0.000 1.076 187 I HN 0.650 nan 8.210 nan 0.000 0.432 188 R N 1.002 121.487 120.500 -0.025 0.000 3.422 188 R HA -0.209 4.132 4.340 0.000 0.000 0.267 188 R C -0.202 176.084 176.300 -0.024 0.000 1.074 188 R CA 0.754 56.842 56.100 -0.020 0.000 0.718 188 R CB -2.263 28.034 30.300 -0.006 0.000 1.157 188 R HN 0.506 nan 8.270 nan 0.000 0.440 189 D N -0.294 120.084 120.400 -0.036 0.000 2.348 189 D HA 0.242 4.882 4.640 0.000 0.000 0.253 189 D C 0.863 177.133 176.300 -0.049 0.000 1.161 189 D CA 0.703 54.681 54.000 -0.037 0.000 0.876 189 D CB 1.170 41.946 40.800 -0.040 0.000 1.160 189 D HN 0.348 nan 8.370 nan 0.000 0.459 190 A N 2.746 125.544 122.820 -0.037 0.000 2.220 190 A HA -0.003 4.317 4.320 0.000 0.000 0.211 190 A C 1.700 179.259 177.584 -0.043 0.000 1.176 190 A CA 0.979 52.992 52.037 -0.041 0.000 0.834 190 A CB 0.019 19.010 19.000 -0.015 0.000 0.868 190 A HN 0.635 nan 8.150 nan 0.000 0.488 191 T N -2.396 112.137 114.554 -0.034 0.000 2.990 191 T HA 0.138 4.489 4.350 0.000 0.000 0.249 191 T C 1.200 175.882 174.700 -0.029 0.000 1.039 191 T CA 0.680 62.765 62.100 -0.026 0.000 1.036 191 T CB -0.671 68.188 68.868 -0.015 0.000 0.994 191 T HN 0.489 nan 8.240 nan 0.000 0.489 192 S N 1.402 117.081 115.700 -0.036 0.000 2.589 192 S HA 0.667 5.137 4.470 0.000 0.000 0.265 192 S C -0.028 174.555 174.600 -0.028 0.000 1.342 192 S CA -0.338 57.844 58.200 -0.029 0.000 1.005 192 S CB 0.734 63.915 63.200 -0.032 0.000 0.909 192 S HN 1.120 nan 8.310 nan 0.000 0.555 193 A N 0.803 123.617 122.820 -0.010 0.000 2.589 193 A HA 0.668 4.988 4.320 0.000 0.000 0.296 193 A C -0.436 177.164 177.584 0.026 0.000 1.062 193 A CA -0.838 51.206 52.037 0.012 0.000 0.686 193 A CB 1.382 20.384 19.000 0.005 0.000 1.282 193 A HN 0.801 nan 8.150 nan 0.000 0.404 194 T N 1.977 116.571 114.554 0.068 0.000 2.824 194 T HA 0.676 5.026 4.350 0.000 0.000 0.280 194 T C -0.419 174.319 174.700 0.064 0.000 0.995 194 T CA -0.079 62.056 62.100 0.059 0.000 1.009 194 T CB 1.248 70.157 68.868 0.069 0.000 0.955 194 T HN 0.642 nan 8.240 nan 0.000 0.452 195 T N 2.858 117.436 114.554 0.041 0.000 2.809 195 T HA 0.627 4.977 4.350 0.000 0.000 0.284 195 T C 0.040 174.766 174.700 0.044 0.000 0.992 195 T CA -0.911 61.213 62.100 0.039 0.000 0.957 195 T CB 1.184 70.064 68.868 0.020 0.000 0.942 195 T HN 0.719 nan 8.240 nan 0.000 0.439 196 T N -0.373 114.213 114.554 0.054 0.000 2.887 196 T HA 0.849 5.199 4.350 0.000 0.000 0.288 196 T C -0.264 174.475 174.700 0.065 0.000 1.021 196 T CA -0.917 61.215 62.100 0.054 0.000 1.000 196 T CB 1.888 70.789 68.868 0.054 0.000 1.034 196 T HN 0.659 nan 8.240 nan 0.000 0.467 197 T N -1.070 113.525 114.554 0.068 0.000 2.912 197 T HA 0.682 5.032 4.350 0.000 0.000 0.299 197 T C -0.941 173.790 174.700 0.051 0.000 1.052 197 T CA -0.748 61.407 62.100 0.092 0.000 0.996 197 T CB 1.666 70.627 68.868 0.155 0.000 1.070 197 T HN 0.594 nan 8.240 nan 0.000 0.465 198 S N 2.716 118.425 115.700 0.014 0.000 2.596 198 S HA 0.562 5.033 4.470 0.000 0.000 0.318 198 S C -0.594 173.953 174.600 -0.088 0.000 1.097 198 S CA -0.790 57.394 58.200 -0.026 0.000 1.080 198 S CB 0.460 63.636 63.200 -0.040 0.000 0.991 198 S HN 0.682 nan 8.310 nan 0.000 0.471 199 L N 3.136 124.327 121.223 -0.053 0.000 2.298 199 L HA 0.643 4.983 4.340 0.000 0.000 0.284 199 L C 0.903 177.769 176.870 -0.006 0.000 1.013 199 L CA -0.610 54.189 54.840 -0.069 0.000 0.824 199 L CB 1.257 43.329 42.059 0.021 0.000 1.221 199 L HN 0.729 nan 8.230 nan 0.000 0.418 200 G N 1.225 110.026 108.800 0.002 0.000 2.537 200 G HA2 0.528 4.488 3.960 0.000 0.000 0.297 200 G HA3 0.528 4.488 3.960 0.000 0.000 0.297 200 G C 0.670 175.649 174.900 0.132 0.000 1.310 200 G CA 0.054 45.188 45.100 0.057 0.000 1.027 200 G HN 0.811 nan 8.290 nan 0.000 0.505 201 G N -0.485 108.369 108.800 0.089 0.000 2.774 201 G HA2 -0.347 3.613 3.960 0.000 0.000 0.760 201 G HA3 -0.347 3.613 3.960 0.000 0.000 0.760 201 G C 1.506 176.424 174.900 0.030 0.000 1.114 201 G CA 1.121 46.258 45.100 0.061 0.000 0.849 201 G HN 0.842 nan 8.290 nan 0.000 0.796 202 L N -0.800 120.395 121.223 -0.048 0.000 2.189 202 L HA -0.098 4.242 4.340 0.000 0.000 0.214 202 L C 2.867 179.634 176.870 -0.171 0.000 1.097 202 L CA 1.394 56.145 54.840 -0.149 0.000 0.764 202 L CB -0.477 41.426 42.059 -0.260 0.000 0.900 202 L HN 0.378 nan 8.230 nan 0.000 0.436 203 F N -0.008 119.915 119.950 -0.045 0.000 2.408 203 F HA -0.177 4.350 4.527 0.000 0.000 0.300 203 F C 2.518 178.291 175.800 -0.044 0.000 1.090 203 F CA 1.328 59.291 58.000 -0.063 0.000 1.427 203 F CB -0.252 38.646 39.000 -0.169 0.000 1.070 203 F HN 0.019 nan 8.300 nan 0.000 0.549 204 K N -0.264 120.205 120.400 0.115 0.000 2.225 204 K HA -0.042 4.278 4.320 0.000 0.000 0.204 204 K C 2.397 179.007 176.600 0.018 0.000 1.047 204 K CA 0.943 57.268 56.287 0.063 0.000 0.970 204 K CB -0.095 32.434 32.500 0.049 0.000 0.939 204 K HN 0.166 nan 8.250 nan 0.000 0.472 205 S N 0.050 115.750 115.700 -0.000 0.000 2.357 205 S HA -0.045 4.426 4.470 0.000 0.000 0.221 205 S C 1.182 175.758 174.600 -0.039 0.000 1.031 205 S CA 0.596 58.785 58.200 -0.019 0.000 0.982 205 S CB -0.246 62.942 63.200 -0.020 0.000 0.853 205 S HN 0.151 nan 8.310 nan 0.000 0.458 206 S N 0.988 116.652 115.700 -0.060 0.000 2.465 206 S HA 0.295 4.766 4.470 0.000 0.000 0.279 206 S C 0.832 175.380 174.600 -0.087 0.000 1.201 206 S CA -0.561 57.594 58.200 -0.075 0.000 1.053 206 S CB 1.203 64.345 63.200 -0.097 0.000 0.953 206 S HN 0.459 nan 8.310 nan 0.000 0.488 207 Q N 5.045 124.789 119.800 -0.094 0.000 2.077 207 Q HA -0.182 4.159 4.340 0.000 0.000 0.206 207 Q C 1.799 177.708 176.000 -0.150 0.000 0.989 207 Q CA 2.664 58.373 55.803 -0.157 0.000 0.853 207 Q CB -0.522 28.142 28.738 -0.125 0.000 0.907 207 Q HN 0.901 nan 8.270 nan 0.000 0.418 208 N N -1.243 117.415 118.700 -0.071 0.000 2.007 208 N HA -0.168 4.572 4.740 0.000 0.000 0.197 208 N C 1.484 176.992 175.510 -0.004 0.000 1.050 208 N CA 2.775 55.813 53.050 -0.020 0.000 0.856 208 N CB -0.802 37.672 38.487 -0.022 0.000 1.050 208 N HN 0.323 nan 8.380 nan 0.000 0.423 209 T N 0.415 114.932 114.554 -0.062 0.000 2.665 209 T HA -0.223 4.128 4.350 0.000 0.000 0.268 209 T C 1.880 176.606 174.700 0.044 0.000 1.035 209 T CA 1.533 63.566 62.100 -0.111 0.000 1.151 209 T CB -0.439 68.234 68.868 -0.325 0.000 0.862 209 T HN 0.334 nan 8.240 nan 0.000 0.438 210 R N 0.284 120.811 120.500 0.045 0.000 2.112 210 R HA -0.184 4.157 4.340 0.000 0.000 0.242 210 R C 2.266 178.747 176.300 0.301 0.000 1.137 210 R CA 2.042 58.243 56.100 0.168 0.000 0.944 210 R CB -0.390 29.899 30.300 -0.018 0.000 0.857 210 R HN 0.632 nan 8.270 nan 0.000 0.435 211 H N -0.899 118.262 119.070 0.153 0.000 2.502 211 H HA 0.006 4.562 4.556 0.000 0.000 0.283 211 H C 1.839 177.240 175.328 0.122 0.000 1.015 211 H CA 0.693 56.814 56.048 0.121 0.000 1.298 211 H CB 0.307 30.111 29.762 0.069 0.000 1.411 211 H HN 0.429 nan 8.280 nan 0.000 0.556 212 E N 0.318 120.676 120.200 0.264 0.000 2.153 212 E HA -0.174 4.176 4.350 0.000 0.000 0.194 212 E C 1.472 178.222 176.600 0.251 0.000 0.988 212 E CA 0.821 57.343 56.400 0.204 0.000 0.811 212 E CB 0.036 29.837 29.700 0.167 0.000 0.746 212 E HN 0.361 nan 8.360 nan 0.000 0.466 213 F N 1.195 121.286 119.950 0.234 0.000 2.059 213 F HA -0.070 4.458 4.527 0.000 0.000 0.289 213 F C 1.891 177.776 175.800 0.141 0.000 1.128 213 F CA 1.100 59.240 58.000 0.232 0.000 1.181 213 F CB -0.397 38.806 39.000 0.340 0.000 1.012 213 F HN -0.134 nan 8.300 nan 0.000 0.473 214 L N 0.621 121.859 121.223 0.025 0.000 2.351 214 L HA -0.224 4.116 4.340 0.000 0.000 0.220 214 L C 2.582 179.358 176.870 -0.157 0.000 1.127 214 L CA 1.401 56.174 54.840 -0.113 0.000 0.786 214 L CB -0.768 41.387 42.059 0.159 0.000 0.914 214 L HN 0.300 nan 8.230 nan 0.000 0.443 215 R N 0.813 121.258 120.500 -0.093 0.000 2.080 215 R HA -0.007 4.333 4.340 0.000 0.000 0.222 215 R C 1.794 178.017 176.300 -0.129 0.000 1.107 215 R CA 1.019 57.063 56.100 -0.092 0.000 0.980 215 R CB -0.047 30.239 30.300 -0.022 0.000 0.879 215 R HN 0.234 nan 8.270 nan 0.000 0.439 216 A N 1.547 124.299 122.820 -0.113 0.000 2.346 216 A HA 0.264 4.584 4.320 0.000 0.000 0.242 216 A C -0.224 177.234 177.584 -0.210 0.000 1.323 216 A CA -0.171 51.842 52.037 -0.040 0.000 0.940 216 A CB -0.006 19.035 19.000 0.068 0.000 0.943 216 A HN 0.092 nan 8.150 nan 0.000 0.501 217 V N 0.419 120.109 119.914 -0.373 0.000 2.547 217 V HA 0.624 4.744 4.120 0.000 0.000 0.299 217 V C 0.349 176.216 176.094 -0.378 0.000 1.040 217 V CA -0.938 61.127 62.300 -0.392 0.000 0.913 217 V CB 1.290 32.835 31.823 -0.462 0.000 0.992 217 V HN 0.593 nan 8.190 nan 0.000 0.449 218 R N 3.399 123.726 120.500 -0.288 0.000 2.239 218 R HA -0.105 4.235 4.340 0.000 0.000 0.360 218 R C -1.352 174.755 176.300 -0.322 0.000 1.049 218 R CA 0.214 56.183 56.100 -0.220 0.000 0.712 218 R CB -1.329 28.867 30.300 -0.173 0.000 2.257 218 R HN 0.968 nan 8.270 nan 0.000 0.472 219 H N 1.856 120.920 119.070 -0.010 0.000 2.834 219 H HA 0.535 5.091 4.556 0.001 0.000 0.369 219 H C -0.549 174.814 175.328 0.058 0.000 1.174 219 H CA -0.458 55.603 56.048 0.022 0.000 1.165 219 H CB 1.810 31.577 29.762 0.007 0.000 1.820 219 H HN 0.421 nan 8.280 nan 0.000 0.558 220 H N 2.125 121.286 119.070 0.152 0.000 2.840 220 H HA 0.194 4.750 4.556 0.000 0.000 0.340 220 H C -0.244 175.112 175.328 0.047 0.000 1.004 220 H CA -0.487 55.604 56.048 0.072 0.000 1.288 220 H CB 0.536 30.326 29.762 0.047 0.000 1.607 220 H HN 0.780 nan 8.280 nan 0.000 0.522 221 N N 0.000 118.856 118.700 0.261 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.159 53.050 0.182 0.000 0.885 221 N CB 0.000 38.645 38.487 0.263 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667