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 2ibd_1_A DATA FIRST_RESID 11 DATA SEQUENCE GKSGRRTELL DIAATLFAER GLRATTVRDI ADAAGILSGS LYHHFDSKES DATA SEQUENCE XVDEILRGFL DDLFGKYREI VASGLDSRAT LEALVTTSYE AIDASHSAVA DATA SEQUENCE IYQDEVKHLV ANERFTYLSE LNTEFRELWX GVLEAGVKDG SFRSDIDVEL DATA SEQUENCE AFRFLRDTAW VAVRWYRPGG SVTVDTVAKQ YLSIVLDGLA SP 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.939 3.960 -0.035 0.000 0.244 11 G C 0.000 174.930 174.900 0.050 0.000 0.946 11 G CA 0.000 45.119 45.100 0.031 0.000 0.502 12 K N 0.930 121.372 120.400 0.070 0.000 2.026 12 K HA 0.012 4.312 4.320 -0.035 0.000 0.208 12 K C 2.501 179.166 176.600 0.108 0.000 1.048 12 K CA 1.881 58.248 56.287 0.132 0.000 0.929 12 K CB -0.257 32.314 32.500 0.119 0.000 0.713 12 K HN 0.269 nan 8.250 nan 0.000 0.439 13 S N -0.031 115.702 115.700 0.056 0.000 2.368 13 S HA -0.111 4.338 4.470 -0.035 0.000 0.225 13 S C 1.878 176.487 174.600 0.015 0.000 1.030 13 S CA 1.355 59.574 58.200 0.030 0.000 0.999 13 S CB -0.405 62.808 63.200 0.021 0.000 0.844 13 S HN 0.626 nan 8.310 nan 0.000 0.459 14 G N 1.520 110.329 108.800 0.015 0.000 2.402 14 G HA2 -0.233 3.706 3.960 -0.035 0.000 0.216 14 G HA3 -0.233 3.706 3.960 -0.035 0.000 0.216 14 G C 1.433 176.324 174.900 -0.015 0.000 1.162 14 G CA 0.939 46.041 45.100 0.004 0.000 0.777 14 G HN 0.376 nan 8.290 nan 0.000 0.539 15 R N 0.765 121.251 120.500 -0.024 0.000 2.091 15 R HA 0.011 4.330 4.340 -0.035 0.000 0.238 15 R C 2.454 178.633 176.300 -0.201 0.000 1.136 15 R CA 1.751 57.801 56.100 -0.083 0.000 0.959 15 R CB -0.725 29.548 30.300 -0.046 0.000 0.856 15 R HN 0.363 nan 8.270 nan 0.000 0.437 16 R N -0.767 119.589 120.500 -0.239 0.000 2.083 16 R HA -0.121 4.199 4.340 -0.035 0.000 0.237 16 R C 1.764 178.085 176.300 0.035 0.000 1.137 16 R CA 2.280 58.240 56.100 -0.232 0.000 0.951 16 R CB -0.531 29.686 30.300 -0.138 0.000 0.851 16 R HN 0.308 nan 8.270 nan 0.000 0.434 17 T N 0.463 115.031 114.554 0.023 0.000 2.746 17 T HA -0.194 4.135 4.350 -0.035 0.000 0.267 17 T C 1.564 176.278 174.700 0.023 0.000 1.039 17 T CA 1.641 63.769 62.100 0.047 0.000 1.142 17 T CB -0.223 68.661 68.868 0.027 0.000 0.866 17 T HN 0.465 nan 8.240 nan 0.000 0.444 18 E N 0.696 120.892 120.200 -0.008 0.000 2.077 18 E HA -0.117 4.212 4.350 -0.035 0.000 0.193 18 E C 2.150 178.731 176.600 -0.032 0.000 0.989 18 E CA 0.908 57.294 56.400 -0.024 0.000 0.800 18 E CB -0.225 29.456 29.700 -0.032 0.000 0.746 18 E HN 0.444 nan 8.360 nan 0.000 0.452 19 L N 0.376 121.588 121.223 -0.019 0.000 2.093 19 L HA -0.175 4.145 4.340 -0.035 0.000 0.208 19 L C 2.651 179.474 176.870 -0.078 0.000 1.085 19 L CA 0.429 55.260 54.840 -0.015 0.000 0.755 19 L CB -0.324 41.794 42.059 0.098 0.000 0.904 19 L HN 0.271 nan 8.230 nan 0.000 0.435 20 L N -0.101 121.113 121.223 -0.014 0.000 2.093 20 L HA -0.207 4.112 4.340 -0.035 0.000 0.208 20 L C 2.023 178.822 176.870 -0.118 0.000 1.085 20 L CA 1.805 56.574 54.840 -0.118 0.000 0.755 20 L CB -0.595 41.482 42.059 0.031 0.000 0.904 20 L HN 0.197 nan 8.230 nan 0.000 0.435 21 D N -0.474 119.884 120.400 -0.069 0.000 2.117 21 D HA -0.174 4.445 4.640 -0.035 0.000 0.197 21 D C 2.351 178.580 176.300 -0.118 0.000 0.987 21 D CA 1.578 55.535 54.000 -0.072 0.000 0.829 21 D CB -0.107 40.667 40.800 -0.042 0.000 0.961 21 D HN 0.395 nan 8.370 nan 0.000 0.460 22 I N 1.094 121.584 120.570 -0.134 0.000 2.226 22 I HA -0.260 3.889 4.170 -0.035 0.000 0.245 22 I C 2.457 178.404 176.117 -0.283 0.000 1.100 22 I CA 1.015 62.216 61.300 -0.165 0.000 1.374 22 I CB -0.193 37.726 38.000 -0.136 0.000 1.057 22 I HN -0.069 nan 8.210 nan 0.000 0.413 23 A N 0.778 123.368 122.820 -0.384 0.000 1.877 23 A HA -0.200 4.100 4.320 -0.035 0.000 0.216 23 A C 2.560 179.624 177.584 -0.865 0.000 1.186 23 A CA 1.936 53.525 52.037 -0.747 0.000 0.620 23 A CB -0.927 17.638 19.000 -0.725 0.000 0.822 23 A HN 0.435 nan 8.150 nan 0.000 0.443 24 A N -1.052 121.534 122.820 -0.390 0.000 1.908 24 A HA -0.136 4.163 4.320 -0.035 0.000 0.218 24 A C 2.311 179.820 177.584 -0.124 0.000 1.181 24 A CA 2.449 54.404 52.037 -0.136 0.000 0.627 24 A CB -1.330 17.644 19.000 -0.043 0.000 0.818 24 A HN 0.446 nan 8.150 nan 0.000 0.445 25 T N 0.202 114.664 114.554 -0.154 0.000 2.777 25 T HA -0.049 4.281 4.350 -0.035 0.000 0.266 25 T C 1.805 176.444 174.700 -0.102 0.000 1.040 25 T CA 1.423 63.468 62.100 -0.093 0.000 1.141 25 T CB -0.327 68.487 68.868 -0.089 0.000 0.868 25 T HN 0.365 nan 8.240 nan 0.000 0.444 26 L N -0.205 120.894 121.223 -0.206 0.000 2.056 26 L HA -0.014 4.305 4.340 -0.035 0.000 0.207 26 L C 2.310 179.154 176.870 -0.042 0.000 1.078 26 L CA 1.127 55.868 54.840 -0.165 0.000 0.749 26 L CB -0.539 41.365 42.059 -0.258 0.000 0.901 26 L HN 0.192 nan 8.230 nan 0.000 0.433 27 F N 0.239 120.158 119.950 -0.052 0.000 2.134 27 F HA -0.196 4.312 4.527 -0.032 0.000 0.299 27 F C 2.617 178.385 175.800 -0.053 0.000 1.097 27 F CA 0.887 58.856 58.000 -0.053 0.000 1.264 27 F CB -1.386 37.578 39.000 -0.060 0.000 1.001 27 F HN 0.026 nan 8.300 nan 0.000 0.479 28 A N -0.563 122.334 122.820 0.128 0.000 1.930 28 A HA -0.192 4.107 4.320 -0.035 0.000 0.217 28 A C 2.145 179.746 177.584 0.029 0.000 1.175 28 A CA 1.878 53.940 52.037 0.042 0.000 0.627 28 A CB -0.622 18.383 19.000 0.008 0.000 0.815 28 A HN 0.333 nan 8.150 nan 0.000 0.443 29 E N -0.112 120.106 120.200 0.030 0.000 2.030 29 E HA -0.010 4.319 4.350 -0.035 0.000 0.189 29 E C 2.004 178.617 176.600 0.022 0.000 0.974 29 E CA 1.158 57.570 56.400 0.021 0.000 0.807 29 E CB -0.114 29.591 29.700 0.008 0.000 0.771 29 E HN 0.513 nan 8.360 nan 0.000 0.451 30 R N -0.582 119.937 120.500 0.033 0.000 2.334 30 R HA 0.346 4.665 4.340 -0.035 0.000 0.216 30 R C 0.079 176.400 176.300 0.034 0.000 0.905 30 R CA 0.402 56.519 56.100 0.029 0.000 1.064 30 R CB 0.923 31.238 30.300 0.025 0.000 1.046 30 R HN 0.238 nan 8.270 nan 0.000 0.508 31 G N 0.333 109.167 108.800 0.056 0.000 2.690 31 G HA2 -0.220 3.719 3.960 -0.035 0.000 0.686 31 G HA3 -0.220 3.719 3.960 -0.035 0.000 0.686 31 G C 0.248 175.174 174.900 0.044 0.000 1.277 31 G CA -0.837 44.277 45.100 0.023 0.000 0.799 31 G HN 0.061 nan 8.290 nan 0.000 0.613 32 L N 0.122 121.317 121.223 -0.047 0.000 2.027 32 L HA -0.020 4.299 4.340 -0.035 0.000 0.206 32 L C 3.207 180.022 176.870 -0.092 0.000 1.074 32 L CA 1.886 56.632 54.840 -0.157 0.000 0.745 32 L CB -0.349 41.602 42.059 -0.179 0.000 0.898 32 L HN 0.697 nan 8.230 nan 0.000 0.433 33 R N -0.105 120.314 120.500 -0.135 0.000 2.148 33 R HA -0.057 4.262 4.340 -0.035 0.000 0.227 33 R C 1.984 178.250 176.300 -0.057 0.000 1.103 33 R CA 1.127 57.146 56.100 -0.134 0.000 0.983 33 R CB -0.270 29.869 30.300 -0.270 0.000 0.874 33 R HN 0.298 nan 8.270 nan 0.000 0.451 34 A N 0.225 123.025 122.820 -0.033 0.000 2.275 34 A HA 0.102 4.402 4.320 -0.035 0.000 0.212 34 A C 0.218 177.825 177.584 0.038 0.000 1.201 34 A CA 0.216 52.251 52.037 -0.003 0.000 0.843 34 A CB 0.360 19.352 19.000 -0.012 0.000 0.873 34 A HN 0.038 nan 8.150 nan 0.000 0.492 35 T N 1.576 116.183 114.554 0.088 0.000 2.758 35 T HA 0.478 4.807 4.350 -0.035 0.000 0.285 35 T C 0.308 175.094 174.700 0.143 0.000 0.981 35 T CA 0.044 62.227 62.100 0.138 0.000 0.965 35 T CB 1.238 70.282 68.868 0.293 0.000 0.927 35 T HN 0.456 nan 8.240 nan 0.000 0.448 36 T N -0.347 114.259 114.554 0.087 0.000 2.936 36 T HA 0.425 4.754 4.350 -0.035 0.000 0.282 36 T C 1.541 176.278 174.700 0.062 0.000 1.003 36 T CA -0.820 61.329 62.100 0.081 0.000 1.005 36 T CB 0.874 69.777 68.868 0.058 0.000 1.097 36 T HN 0.139 nan 8.240 nan 0.000 0.532 37 V N 0.830 120.778 119.914 0.057 0.000 2.490 37 V HA -0.079 4.020 4.120 -0.035 0.000 0.250 37 V C 2.958 179.040 176.094 -0.020 0.000 1.061 37 V CA 1.946 64.240 62.300 -0.011 0.000 1.064 37 V CB -1.019 30.770 31.823 -0.056 0.000 0.670 37 V HN 0.907 nan 8.190 nan 0.000 0.461 38 R N 0.082 120.594 120.500 0.020 0.000 2.092 38 R HA -0.169 4.150 4.340 -0.035 0.000 0.231 38 R C 2.021 178.319 176.300 -0.004 0.000 1.119 38 R CA 1.822 57.932 56.100 0.017 0.000 0.970 38 R CB -0.267 30.053 30.300 0.034 0.000 0.864 38 R HN 0.495 nan 8.270 nan 0.000 0.440 39 D N 0.507 120.903 120.400 -0.007 0.000 2.123 39 D HA -0.171 4.448 4.640 -0.035 0.000 0.196 39 D C 1.910 178.175 176.300 -0.059 0.000 0.992 39 D CA 1.375 55.360 54.000 -0.025 0.000 0.833 39 D CB -0.138 40.651 40.800 -0.018 0.000 0.954 39 D HN 0.340 nan 8.370 nan 0.000 0.455 40 I N 1.187 121.706 120.570 -0.085 0.000 2.202 40 I HA -0.228 3.922 4.170 -0.035 0.000 0.242 40 I C 2.558 178.620 176.117 -0.091 0.000 1.091 40 I CA 1.036 62.255 61.300 -0.136 0.000 1.368 40 I CB -0.279 37.602 38.000 -0.197 0.000 1.058 40 I HN -0.089 nan 8.210 nan 0.000 0.410 41 A N 0.631 123.414 122.820 -0.062 0.000 1.908 41 A HA -0.261 4.038 4.320 -0.035 0.000 0.218 41 A C 1.970 179.540 177.584 -0.023 0.000 1.181 41 A CA 2.209 54.228 52.037 -0.031 0.000 0.627 41 A CB -0.685 18.308 19.000 -0.011 0.000 0.818 41 A HN 0.357 nan 8.150 nan 0.000 0.445 42 D N 0.072 120.459 120.400 -0.023 0.000 2.104 42 D HA -0.104 4.515 4.640 -0.035 0.000 0.194 42 D C 2.201 178.484 176.300 -0.027 0.000 0.994 42 D CA 1.697 55.686 54.000 -0.018 0.000 0.830 42 D CB -0.497 40.294 40.800 -0.016 0.000 0.959 42 D HN 0.436 nan 8.370 nan 0.000 0.452 43 A N 0.554 123.348 122.820 -0.043 0.000 2.019 43 A HA 0.024 4.323 4.320 -0.035 0.000 0.219 43 A C 2.112 179.668 177.584 -0.047 0.000 1.164 43 A CA 1.810 53.816 52.037 -0.051 0.000 0.644 43 A CB -0.326 18.628 19.000 -0.076 0.000 0.805 43 A HN 0.231 nan 8.150 nan 0.000 0.449 44 A N -1.864 120.930 122.820 -0.043 0.000 2.275 44 A HA 0.436 4.735 4.320 -0.035 0.000 0.212 44 A C 1.694 179.268 177.584 -0.016 0.000 1.201 44 A CA 1.053 53.071 52.037 -0.032 0.000 0.843 44 A CB -0.827 18.155 19.000 -0.031 0.000 0.873 44 A HN 1.818 nan 8.150 nan 0.000 0.492 45 G N -0.139 108.653 108.800 -0.013 0.000 2.160 45 G HA2 -0.256 3.683 3.960 -0.035 0.000 0.251 45 G HA3 -0.256 3.683 3.960 -0.035 0.000 0.251 45 G C 0.225 175.127 174.900 0.004 0.000 1.008 45 G CA 0.753 45.850 45.100 -0.005 0.000 0.724 45 G HN 1.347 nan 8.290 nan 0.000 0.514 46 I N -3.518 117.057 120.570 0.008 0.000 3.445 46 I HA 0.857 5.007 4.170 -0.035 0.000 0.303 46 I C 0.315 176.445 176.117 0.023 0.000 1.129 46 I CA -1.905 59.407 61.300 0.020 0.000 0.989 46 I CB 1.451 39.472 38.000 0.036 0.000 1.314 46 I HN -0.083 nan 8.210 nan 0.000 0.488 47 L N 0.803 122.047 121.223 0.036 0.000 2.375 47 L HA 0.393 4.712 4.340 -0.035 0.000 0.268 47 L C 1.431 178.339 176.870 0.063 0.000 1.058 47 L CA -0.580 54.287 54.840 0.045 0.000 0.803 47 L CB 1.651 43.739 42.059 0.049 0.000 1.212 47 L HN 0.725 nan 8.230 nan 0.000 0.451 48 S N 1.327 117.072 115.700 0.076 0.000 2.387 48 S HA -0.174 4.275 4.470 -0.035 0.000 0.230 48 S C 1.843 176.550 174.600 0.179 0.000 1.035 48 S CA 1.617 59.869 58.200 0.087 0.000 1.014 48 S CB -0.359 62.936 63.200 0.159 0.000 0.836 48 S HN 0.997 nan 8.310 nan 0.000 0.466 49 G N 0.966 109.894 108.800 0.214 0.000 2.469 49 G HA2 -0.217 3.722 3.960 -0.035 0.000 0.220 49 G HA3 -0.217 3.722 3.960 -0.035 0.000 0.220 49 G C 1.558 176.585 174.900 0.212 0.000 1.136 49 G CA 1.259 46.506 45.100 0.245 0.000 0.759 49 G HN 0.540 nan 8.290 nan 0.000 0.562 50 S N -0.042 115.745 115.700 0.144 0.000 2.402 50 S HA 0.012 4.461 4.470 -0.035 0.000 0.229 50 S C 2.095 176.837 174.600 0.237 0.000 1.021 50 S CA 0.467 58.754 58.200 0.145 0.000 0.974 50 S CB -0.169 63.093 63.200 0.104 0.000 0.800 50 S HN 0.253 nan 8.310 nan 0.000 0.484 51 L N 0.381 121.706 121.223 0.171 0.000 2.056 51 L HA -0.055 4.265 4.340 -0.035 0.000 0.207 51 L C 1.632 178.620 176.870 0.197 0.000 1.078 51 L CA 2.000 56.944 54.840 0.173 0.000 0.749 51 L CB -1.060 40.970 42.059 -0.048 0.000 0.901 51 L HN 0.318 nan 8.230 nan 0.000 0.433 52 Y N -0.754 119.683 120.300 0.228 0.000 2.509 52 Y HA -0.193 4.332 4.550 -0.041 0.000 0.293 52 Y C 2.660 178.623 175.900 0.104 0.000 1.133 52 Y CA 1.249 59.454 58.100 0.175 0.000 1.283 52 Y CB -0.677 37.857 38.460 0.124 0.000 1.001 52 Y HN 0.437 nan 8.280 nan 0.000 0.555 53 H N -1.277 117.865 119.070 0.120 0.000 2.421 53 H HA -0.131 4.406 4.556 -0.031 0.000 0.298 53 H C 1.860 177.053 175.328 -0.226 0.000 1.087 53 H CA 2.058 58.064 56.048 -0.071 0.000 1.330 53 H CB 0.066 29.731 29.762 -0.162 0.000 1.388 53 H HN 0.296 nan 8.280 nan 0.000 0.526 54 H N -1.832 117.160 119.070 -0.131 0.000 2.486 54 H HA 0.105 4.639 4.556 -0.037 0.000 0.287 54 H C -0.275 174.593 175.328 -0.768 0.000 1.010 54 H CA 0.485 56.219 56.048 -0.523 0.000 1.324 54 H CB 0.478 29.802 29.762 -0.730 0.000 1.446 54 H HN 0.183 nan 8.280 nan 0.000 0.537 55 F N 0.315 120.356 119.950 0.151 0.000 2.563 55 F HA 0.208 4.709 4.527 -0.043 0.000 0.316 55 F C 1.008 176.910 175.800 0.171 0.000 1.076 55 F CA -1.044 57.027 58.000 0.118 0.000 0.921 55 F CB 1.598 40.647 39.000 0.082 0.000 1.209 55 F HN -0.239 nan 8.300 nan 0.000 0.462 56 D N 0.378 120.975 120.400 0.328 0.000 2.144 56 D HA -0.023 4.596 4.640 -0.035 0.000 0.200 56 D C 0.497 177.015 176.300 0.364 0.000 0.978 56 D CA 1.470 55.630 54.000 0.267 0.000 0.833 56 D CB 0.178 41.077 40.800 0.164 0.000 0.961 56 D HN 0.455 nan 8.370 nan 0.000 0.470 57 S N -2.097 113.813 115.700 0.350 0.000 2.615 57 S HA 0.237 4.686 4.470 -0.035 0.000 0.268 57 S C 0.405 175.131 174.600 0.211 0.000 1.146 57 S CA -0.893 57.506 58.200 0.333 0.000 0.818 57 S CB 2.351 65.686 63.200 0.226 0.000 1.111 57 S HN -0.083 nan 8.310 nan 0.000 0.465 58 K N 0.489 120.997 120.400 0.180 0.000 2.063 58 K HA -0.155 4.144 4.320 -0.035 0.000 0.208 58 K C 1.280 177.950 176.600 0.117 0.000 1.048 58 K CA 2.219 58.587 56.287 0.135 0.000 0.928 58 K CB -0.344 32.241 32.500 0.142 0.000 0.713 58 K HN 0.653 nan 8.250 nan 0.000 0.442 59 E N 0.877 121.157 120.200 0.133 0.000 2.208 59 E HA -0.064 4.265 4.350 -0.035 0.000 0.193 59 E C 0.945 177.666 176.600 0.202 0.000 0.988 59 E CA 0.699 57.207 56.400 0.180 0.000 0.828 59 E CB 0.062 29.902 29.700 0.234 0.000 0.763 59 E HN 0.406 nan 8.360 nan 0.000 0.478 63 D N 1.222 121.827 120.400 0.343 0.000 2.117 63 D HA -0.197 4.422 4.640 -0.035 0.000 0.197 63 D C 1.876 178.293 176.300 0.195 0.000 0.987 63 D CA 2.202 56.412 54.000 0.350 0.000 0.829 63 D CB 0.249 41.112 40.800 0.104 0.000 0.961 63 D HN 0.644 nan 8.370 nan 0.000 0.460 64 E N -0.470 119.814 120.200 0.140 0.000 2.072 64 E HA -0.128 4.202 4.350 -0.035 0.000 0.191 64 E C 2.412 179.075 176.600 0.106 0.000 0.985 64 E CA 0.686 57.147 56.400 0.102 0.000 0.801 64 E CB -0.094 29.680 29.700 0.123 0.000 0.750 64 E HN 0.326 nan 8.360 nan 0.000 0.452 65 I N 0.753 121.398 120.570 0.125 0.000 2.179 65 I HA -0.313 3.837 4.170 -0.035 0.000 0.242 65 I C 2.373 178.577 176.117 0.145 0.000 1.088 65 I CA 1.021 62.392 61.300 0.119 0.000 1.357 65 I CB -0.197 37.882 38.000 0.132 0.000 1.051 65 I HN 0.203 nan 8.210 nan 0.000 0.409 66 L N -0.037 121.296 121.223 0.183 0.000 2.017 66 L HA -0.190 4.129 4.340 -0.035 0.000 0.208 66 L C 2.770 179.732 176.870 0.153 0.000 1.073 66 L CA 1.421 56.394 54.840 0.221 0.000 0.745 66 L CB -0.529 41.708 42.059 0.297 0.000 0.894 66 L HN 0.152 nan 8.230 nan 0.000 0.432 67 R N -0.222 120.336 120.500 0.097 0.000 2.096 67 R HA -0.103 4.216 4.340 -0.035 0.000 0.235 67 R C 2.379 178.660 176.300 -0.033 0.000 1.127 67 R CA 1.159 57.226 56.100 -0.054 0.000 0.968 67 R CB -0.701 29.507 30.300 -0.153 0.000 0.861 67 R HN 0.432 nan 8.270 nan 0.000 0.440 68 G N 0.972 109.791 108.800 0.032 0.000 2.446 68 G HA2 -0.321 3.618 3.960 -0.035 0.000 0.217 68 G HA3 -0.321 3.618 3.960 -0.035 0.000 0.217 68 G C 1.194 176.133 174.900 0.065 0.000 1.168 68 G CA 0.756 45.883 45.100 0.043 0.000 0.771 68 G HN 0.322 nan 8.290 nan 0.000 0.551 69 F N 1.271 121.181 119.950 -0.066 0.000 2.084 69 F HA 0.134 4.639 4.527 -0.037 0.000 0.296 69 F C 2.331 178.064 175.800 -0.111 0.000 1.111 69 F CA 1.101 59.036 58.000 -0.108 0.000 1.224 69 F CB -0.530 38.369 39.000 -0.168 0.000 0.991 69 F HN 0.057 nan 8.300 nan 0.000 0.471 70 L N 0.078 120.965 121.223 -0.560 0.000 2.156 70 L HA -0.134 4.185 4.340 -0.035 0.000 0.208 70 L C 2.158 178.903 176.870 -0.207 0.000 1.095 70 L CA 1.079 55.556 54.840 -0.605 0.000 0.770 70 L CB -0.833 40.967 42.059 -0.432 0.000 0.914 70 L HN 0.062 nan 8.230 nan 0.000 0.439 71 D N 0.030 120.338 120.400 -0.152 0.000 2.117 71 D HA -0.227 4.393 4.640 -0.035 0.000 0.197 71 D C 1.726 177.998 176.300 -0.047 0.000 0.987 71 D CA 1.571 55.524 54.000 -0.079 0.000 0.829 71 D CB -0.099 40.653 40.800 -0.080 0.000 0.961 71 D HN 0.368 nan 8.370 nan 0.000 0.460 72 D N -0.464 119.892 120.400 -0.072 0.000 2.097 72 D HA -0.124 4.495 4.640 -0.035 0.000 0.197 72 D C 2.090 178.326 176.300 -0.107 0.000 0.984 72 D CA 0.487 54.455 54.000 -0.053 0.000 0.826 72 D CB -0.035 40.756 40.800 -0.016 0.000 0.973 72 D HN 0.011 nan 8.370 nan 0.000 0.460 73 L N -0.556 120.534 121.223 -0.221 0.000 1.989 73 L HA -0.078 4.241 4.340 -0.035 0.000 0.211 73 L C 1.989 178.529 176.870 -0.550 0.000 1.071 73 L CA 1.688 56.272 54.840 -0.427 0.000 0.749 73 L CB -0.720 40.962 42.059 -0.629 0.000 0.890 73 L HN 0.127 nan 8.230 nan 0.000 0.431 74 F N -0.260 119.489 119.950 -0.336 0.000 2.234 74 F HA -0.053 4.457 4.527 -0.028 0.000 0.299 74 F C 2.385 178.185 175.800 0.001 0.000 1.087 74 F CA 1.090 59.044 58.000 -0.077 0.000 1.340 74 F CB -1.016 38.016 39.000 0.053 0.000 1.031 74 F HN 0.225 nan 8.300 nan 0.000 0.500 75 G N 0.100 108.961 108.800 0.101 0.000 2.440 75 G HA2 -0.257 3.682 3.960 -0.035 0.000 0.218 75 G HA3 -0.257 3.682 3.960 -0.035 0.000 0.218 75 G C 1.691 176.621 174.900 0.051 0.000 1.154 75 G CA 0.833 45.975 45.100 0.070 0.000 0.767 75 G HN 0.260 nan 8.290 nan 0.000 0.552 76 K N -0.723 119.671 120.400 -0.010 0.000 2.025 76 K HA -0.035 4.264 4.320 -0.035 0.000 0.207 76 K C 2.290 178.951 176.600 0.102 0.000 1.049 76 K CA 1.083 57.378 56.287 0.012 0.000 0.933 76 K CB -0.305 32.176 32.500 -0.031 0.000 0.714 76 K HN 0.281 nan 8.250 nan 0.000 0.438 77 Y N 1.413 121.717 120.300 0.005 0.000 2.128 77 Y HA -0.201 4.328 4.550 -0.035 0.000 0.284 77 Y C 2.266 178.162 175.900 -0.007 0.000 1.154 77 Y CA 1.152 59.236 58.100 -0.027 0.000 1.149 77 Y CB -0.630 37.801 38.460 -0.049 0.000 0.976 77 Y HN 0.022 nan 8.280 nan 0.000 0.505 78 R N -0.222 120.414 120.500 0.227 0.000 2.081 78 R HA -0.142 4.177 4.340 -0.035 0.000 0.235 78 R C 2.065 178.417 176.300 0.088 0.000 1.131 78 R CA 1.425 57.617 56.100 0.152 0.000 0.960 78 R CB -0.185 30.211 30.300 0.159 0.000 0.856 78 R HN 0.238 nan 8.270 nan 0.000 0.436 79 E N 0.736 120.983 120.200 0.078 0.000 2.072 79 E HA -0.127 4.202 4.350 -0.035 0.000 0.191 79 E C 2.062 178.682 176.600 0.033 0.000 0.985 79 E CA 0.950 57.378 56.400 0.048 0.000 0.801 79 E CB -0.183 29.542 29.700 0.041 0.000 0.750 79 E HN 0.359 nan 8.360 nan 0.000 0.452 80 I N 1.093 121.686 120.570 0.039 0.000 2.163 80 I HA -0.261 3.888 4.170 -0.035 0.000 0.243 80 I C 2.492 178.595 176.117 -0.023 0.000 1.085 80 I CA 1.413 62.716 61.300 0.006 0.000 1.347 80 I CB -0.437 37.565 38.000 0.003 0.000 1.044 80 I HN 0.024 nan 8.210 nan 0.000 0.408 81 V N -1.134 118.763 119.914 -0.029 0.000 2.626 81 V HA -0.073 4.026 4.120 -0.035 0.000 0.252 81 V C 2.231 178.313 176.094 -0.020 0.000 1.067 81 V CA 1.561 63.833 62.300 -0.047 0.000 1.081 81 V CB -1.120 30.668 31.823 -0.059 0.000 0.686 81 V HN 0.344 nan 8.190 nan 0.000 0.468 82 A N 1.125 123.944 122.820 -0.000 0.000 2.218 82 A HA 0.133 4.432 4.320 -0.035 0.000 0.209 82 A C 2.299 179.883 177.584 -0.001 0.000 1.168 82 A CA 1.024 53.063 52.037 0.004 0.000 0.804 82 A CB -0.537 18.472 19.000 0.016 0.000 0.834 82 A HN 0.858 nan 8.150 nan 0.000 0.482 83 S N -1.679 114.018 115.700 -0.004 0.000 2.562 83 S HA 0.339 4.788 4.470 -0.035 0.000 0.221 83 S C 1.429 176.024 174.600 -0.008 0.000 0.975 83 S CA 1.025 59.224 58.200 -0.003 0.000 0.918 83 S CB -0.327 62.872 63.200 -0.001 0.000 0.772 83 S HN 1.788 nan 8.310 nan 0.000 0.531 84 G N 0.693 109.484 108.800 -0.014 0.000 2.141 84 G HA2 -0.212 3.727 3.960 -0.035 0.000 0.242 84 G HA3 -0.212 3.727 3.960 -0.035 0.000 0.242 84 G C -0.077 174.809 174.900 -0.022 0.000 0.982 84 G CA 0.124 45.214 45.100 -0.017 0.000 0.662 84 G HN 0.530 nan 8.290 nan 0.000 0.527 85 L N 1.434 122.642 121.223 -0.025 0.000 2.452 85 L HA 0.402 4.722 4.340 -0.035 0.000 0.267 85 L C 1.210 178.057 176.870 -0.039 0.000 1.188 85 L CA -0.211 54.612 54.840 -0.028 0.000 0.821 85 L CB 0.323 42.365 42.059 -0.027 0.000 1.102 85 L HN 0.487 nan 8.230 nan 0.000 0.470 86 D N 0.419 120.793 120.400 -0.043 0.000 2.369 86 D HA 0.000 4.620 4.640 -0.035 0.000 0.241 86 D C 0.877 177.131 176.300 -0.077 0.000 1.271 86 D CA -0.323 53.639 54.000 -0.064 0.000 0.942 86 D CB 0.528 41.288 40.800 -0.068 0.000 1.129 86 D HN 0.393 nan 8.370 nan 0.000 0.476 87 S N -0.818 114.801 115.700 -0.135 0.000 2.356 87 S HA -0.189 4.260 4.470 -0.035 0.000 0.223 87 S C 1.769 176.345 174.600 -0.040 0.000 1.032 87 S CA 1.243 59.348 58.200 -0.158 0.000 1.005 87 S CB -0.423 62.544 63.200 -0.388 0.000 0.867 87 S HN 0.586 nan 8.310 nan 0.000 0.449 88 R N 1.288 121.739 120.500 -0.081 0.000 2.081 88 R HA -0.054 4.265 4.340 -0.035 0.000 0.235 88 R C 2.321 178.676 176.300 0.091 0.000 1.131 88 R CA 1.344 57.524 56.100 0.133 0.000 0.960 88 R CB -0.484 29.872 30.300 0.094 0.000 0.856 88 R HN 0.371 nan 8.270 nan 0.000 0.436 89 A N -0.067 122.765 122.820 0.021 0.000 1.972 89 A HA -0.106 4.193 4.320 -0.035 0.000 0.219 89 A C 2.120 179.699 177.584 -0.009 0.000 1.169 89 A CA 1.882 53.924 52.037 0.009 0.000 0.635 89 A CB -0.730 18.267 19.000 -0.006 0.000 0.810 89 A HN 0.465 nan 8.150 nan 0.000 0.446 90 T N 0.100 114.639 114.554 -0.024 0.000 2.708 90 T HA -0.138 4.191 4.350 -0.035 0.000 0.266 90 T C 1.837 176.457 174.700 -0.133 0.000 1.037 90 T CA 1.558 63.614 62.100 -0.073 0.000 1.146 90 T CB -0.362 68.460 68.868 -0.077 0.000 0.865 90 T HN 0.319 nan 8.240 nan 0.000 0.435 91 L N 1.401 122.582 121.223 -0.069 0.000 2.046 91 L HA -0.039 4.280 4.340 -0.035 0.000 0.208 91 L C 2.272 179.070 176.870 -0.120 0.000 1.077 91 L CA 1.787 56.535 54.840 -0.153 0.000 0.747 91 L CB -0.677 41.384 42.059 0.003 0.000 0.896 91 L HN 0.269 nan 8.230 nan 0.000 0.432 92 E N -0.478 119.715 120.200 -0.011 0.000 2.085 92 E HA -0.230 4.099 4.350 -0.035 0.000 0.194 92 E C 2.168 178.772 176.600 0.006 0.000 0.994 92 E CA 1.220 57.636 56.400 0.026 0.000 0.801 92 E CB -0.335 29.393 29.700 0.046 0.000 0.743 92 E HN 0.661 nan 8.360 nan 0.000 0.453 93 A N 1.050 123.852 122.820 -0.030 0.000 1.898 93 A HA -0.132 4.167 4.320 -0.035 0.000 0.216 93 A C 2.185 179.756 177.584 -0.022 0.000 1.181 93 A CA 0.918 52.947 52.037 -0.013 0.000 0.620 93 A CB -0.568 18.420 19.000 -0.021 0.000 0.819 93 A HN 0.118 nan 8.150 nan 0.000 0.442 94 L N -0.586 120.528 121.223 -0.182 0.000 2.012 94 L HA -0.177 4.142 4.340 -0.035 0.000 0.210 94 L C 2.533 179.392 176.870 -0.019 0.000 1.073 94 L CA 1.247 55.907 54.840 -0.299 0.000 0.748 94 L CB -0.652 40.707 42.059 -1.168 0.000 0.891 94 L HN 0.246 nan 8.230 nan 0.000 0.431 95 V N -0.636 119.260 119.914 -0.031 0.000 2.358 95 V HA -0.256 3.843 4.120 -0.035 0.000 0.246 95 V C 2.552 178.794 176.094 0.246 0.000 1.047 95 V CA 2.270 64.691 62.300 0.202 0.000 1.035 95 V CB -0.647 31.325 31.823 0.248 0.000 0.658 95 V HN 0.482 nan 8.190 nan 0.000 0.452 96 T N -0.575 114.093 114.554 0.189 0.000 2.788 96 T HA -0.200 4.129 4.350 -0.035 0.000 0.268 96 T C 1.942 176.761 174.700 0.198 0.000 1.044 96 T CA 2.048 64.260 62.100 0.186 0.000 1.139 96 T CB -0.368 68.566 68.868 0.110 0.000 0.867 96 T HN 0.525 nan 8.240 nan 0.000 0.454 97 T N 1.874 116.550 114.554 0.202 0.000 2.788 97 T HA -0.085 4.244 4.350 -0.035 0.000 0.268 97 T C 2.422 177.283 174.700 0.269 0.000 1.044 97 T CA 1.389 63.619 62.100 0.217 0.000 1.139 97 T CB -0.345 68.673 68.868 0.250 0.000 0.867 97 T HN 0.355 nan 8.240 nan 0.000 0.454 98 S N 0.505 116.396 115.700 0.320 0.000 2.356 98 S HA -0.084 4.365 4.470 -0.035 0.000 0.223 98 S C 1.777 176.450 174.600 0.122 0.000 1.032 98 S CA 1.052 59.392 58.200 0.235 0.000 1.005 98 S CB -0.553 62.517 63.200 -0.215 0.000 0.867 98 S HN 0.503 nan 8.310 nan 0.000 0.449 99 Y N 1.802 122.118 120.300 0.027 0.000 2.224 99 Y HA -0.124 4.406 4.550 -0.033 0.000 0.289 99 Y C 2.643 178.529 175.900 -0.024 0.000 1.146 99 Y CA 1.387 59.447 58.100 -0.068 0.000 1.182 99 Y CB -0.406 37.970 38.460 -0.140 0.000 0.983 99 Y HN 0.188 nan 8.280 nan 0.000 0.524 100 E N 0.382 120.693 120.200 0.185 0.000 2.118 100 E HA -0.196 4.133 4.350 -0.035 0.000 0.195 100 E C 2.212 178.896 176.600 0.140 0.000 0.992 100 E CA 1.348 57.830 56.400 0.137 0.000 0.804 100 E CB -0.432 29.344 29.700 0.126 0.000 0.741 100 E HN 0.343 nan 8.360 nan 0.000 0.458 101 A N 0.445 123.381 122.820 0.195 0.000 1.930 101 A HA -0.099 4.200 4.320 -0.035 0.000 0.217 101 A C 2.356 179.991 177.584 0.086 0.000 1.175 101 A CA 1.329 53.483 52.037 0.195 0.000 0.627 101 A CB -0.659 18.578 19.000 0.396 0.000 0.815 101 A HN 0.356 nan 8.150 nan 0.000 0.443 102 I N -0.364 120.272 120.570 0.109 0.000 2.264 102 I HA -0.275 3.874 4.170 -0.035 0.000 0.248 102 I C 2.205 178.426 176.117 0.174 0.000 1.111 102 I CA 2.016 63.343 61.300 0.046 0.000 1.382 102 I CB -0.356 37.618 38.000 -0.043 0.000 1.060 102 I HN 0.417 nan 8.210 nan 0.000 0.418 103 D N 0.559 121.049 120.400 0.150 0.000 2.137 103 D HA -0.071 4.549 4.640 -0.035 0.000 0.202 103 D C 2.125 178.528 176.300 0.172 0.000 0.970 103 D CA 1.215 55.371 54.000 0.261 0.000 0.837 103 D CB 0.137 41.067 40.800 0.217 0.000 0.981 103 D HN 0.263 nan 8.370 nan 0.000 0.475 104 A N -0.915 121.974 122.820 0.115 0.000 2.030 104 A HA 0.198 4.498 4.320 -0.035 0.000 0.215 104 A C 1.354 178.967 177.584 0.049 0.000 1.164 104 A CA 0.515 52.600 52.037 0.081 0.000 0.697 104 A CB 0.384 19.432 19.000 0.081 0.000 0.827 104 A HN 0.136 nan 8.150 nan 0.000 0.457 105 S N -0.903 114.802 115.700 0.008 0.000 2.665 105 S HA 0.179 4.628 4.470 -0.035 0.000 0.235 105 S C 0.703 175.190 174.600 -0.189 0.000 1.084 105 S CA -0.537 57.602 58.200 -0.102 0.000 1.151 105 S CB -0.303 62.793 63.200 -0.174 0.000 1.151 105 S HN 0.624 nan 8.310 nan 0.000 0.461 106 H N 2.656 121.645 119.070 -0.136 0.000 2.289 106 H HA -0.130 4.405 4.556 -0.034 0.000 0.296 106 H C 2.150 177.375 175.328 -0.172 0.000 1.091 106 H CA 2.494 58.469 56.048 -0.123 0.000 1.274 106 H CB 0.103 29.840 29.762 -0.040 0.000 1.364 106 H HN 0.581 nan 8.280 nan 0.000 0.490 107 S N 0.543 116.215 115.700 -0.046 0.000 2.368 107 S HA -0.070 4.380 4.470 -0.035 0.000 0.224 107 S C 2.489 176.973 174.600 -0.193 0.000 1.029 107 S CA 0.944 59.091 58.200 -0.088 0.000 0.988 107 S CB -0.598 62.590 63.200 -0.020 0.000 0.838 107 S HN 0.542 nan 8.310 nan 0.000 0.462 108 A N 1.719 124.376 122.820 -0.272 0.000 1.902 108 A HA 0.032 4.331 4.320 -0.035 0.000 0.217 108 A C 2.426 179.630 177.584 -0.633 0.000 1.181 108 A CA 1.707 53.516 52.037 -0.380 0.000 0.623 108 A CB -1.184 17.549 19.000 -0.444 0.000 0.818 108 A HN 0.430 nan 8.150 nan 0.000 0.443 109 V N -0.121 119.260 119.914 -0.888 0.000 2.343 109 V HA -0.263 3.836 4.120 -0.035 0.000 0.247 109 V C 3.064 178.878 176.094 -0.468 0.000 1.051 109 V CA 1.960 63.739 62.300 -0.867 0.000 1.036 109 V CB -1.289 30.096 31.823 -0.730 0.000 0.654 109 V HN 0.625 nan 8.190 nan 0.000 0.451 110 A N -0.089 122.492 122.820 -0.399 0.000 1.908 110 A HA -0.202 4.097 4.320 -0.035 0.000 0.218 110 A C 2.177 179.662 177.584 -0.166 0.000 1.181 110 A CA 2.086 53.966 52.037 -0.262 0.000 0.627 110 A CB -0.566 18.290 19.000 -0.240 0.000 0.818 110 A HN 0.525 nan 8.150 nan 0.000 0.445 111 I N -2.336 118.151 120.570 -0.139 0.000 2.202 111 I HA -0.239 3.910 4.170 -0.035 0.000 0.242 111 I C 2.442 178.520 176.117 -0.065 0.000 1.091 111 I CA 1.526 62.780 61.300 -0.077 0.000 1.368 111 I CB -0.404 37.574 38.000 -0.036 0.000 1.058 111 I HN 0.473 nan 8.210 nan 0.000 0.410 112 Y N 1.609 121.766 120.300 -0.237 0.000 2.165 112 Y HA -0.339 4.189 4.550 -0.038 0.000 0.286 112 Y C 2.659 178.417 175.900 -0.238 0.000 1.155 112 Y CA 2.127 60.091 58.100 -0.227 0.000 1.164 112 Y CB -0.356 37.962 38.460 -0.237 0.000 0.978 112 Y HN 0.195 nan 8.280 nan 0.000 0.513 113 Q N -0.280 119.373 119.800 -0.245 0.000 2.096 113 Q HA -0.093 4.226 4.340 -0.035 0.000 0.197 113 Q C 1.016 176.917 176.000 -0.166 0.000 0.964 113 Q CA 2.240 57.913 55.803 -0.216 0.000 0.838 113 Q CB -0.045 28.638 28.738 -0.092 0.000 0.906 113 Q HN 0.388 nan 8.270 nan 0.000 0.444 114 D N -1.342 118.978 120.400 -0.132 0.000 2.500 114 D HA 0.071 4.690 4.640 -0.035 0.000 0.218 114 D C 0.555 176.807 176.300 -0.080 0.000 1.140 114 D CA 0.106 54.050 54.000 -0.093 0.000 0.830 114 D CB 0.614 41.374 40.800 -0.067 0.000 1.055 114 D HN 0.135 nan 8.370 nan 0.000 0.512 115 E N 0.197 120.343 120.200 -0.090 0.000 2.562 115 E HA 0.064 4.393 4.350 -0.035 0.000 0.214 115 E C 1.386 177.963 176.600 -0.039 0.000 0.979 115 E CA 0.181 56.548 56.400 -0.055 0.000 1.002 115 E CB 1.595 31.260 29.700 -0.059 0.000 1.048 115 E HN 0.151 nan 8.360 nan 0.000 0.488 116 V N -2.617 117.222 119.914 -0.125 0.000 3.276 116 V HA 0.290 4.390 4.120 -0.035 0.000 0.319 116 V C 1.511 177.463 176.094 -0.236 0.000 1.427 116 V CA -0.225 61.922 62.300 -0.256 0.000 1.102 116 V CB 0.231 31.883 31.823 -0.285 0.000 1.020 116 V HN -0.112 nan 8.190 nan 0.000 0.456 117 K N 1.709 122.051 120.400 -0.096 0.000 2.089 117 K HA -0.205 4.094 4.320 -0.035 0.000 0.210 117 K C 2.054 178.613 176.600 -0.068 0.000 1.048 117 K CA 2.322 58.565 56.287 -0.074 0.000 0.926 117 K CB -0.376 32.108 32.500 -0.026 0.000 0.714 117 K HN 0.907 nan 8.250 nan 0.000 0.448 118 H N -0.207 118.773 119.070 -0.151 0.000 2.539 118 H HA 0.095 4.632 4.556 -0.031 0.000 0.267 118 H C 1.451 176.681 175.328 -0.164 0.000 0.982 118 H CA 0.317 56.285 56.048 -0.134 0.000 1.146 118 H CB -0.143 29.547 29.762 -0.121 0.000 1.382 118 H HN 0.161 nan 8.280 nan 0.000 0.577 119 L N 0.542 121.316 121.223 -0.749 0.000 2.395 119 L HA -0.035 4.284 4.340 -0.035 0.000 0.218 119 L C 2.339 179.035 176.870 -0.290 0.000 1.130 119 L CA 0.055 54.496 54.840 -0.665 0.000 0.826 119 L CB 0.002 41.500 42.059 -0.935 0.000 0.941 119 L HN 0.066 nan 8.230 nan 0.000 0.451 120 V N 0.488 120.275 119.914 -0.213 0.000 2.392 120 V HA -0.316 3.783 4.120 -0.035 0.000 0.249 120 V C 2.734 178.792 176.094 -0.059 0.000 1.059 120 V CA 1.841 64.075 62.300 -0.111 0.000 1.051 120 V CB -0.884 30.884 31.823 -0.091 0.000 0.658 120 V HN 0.526 nan 8.190 nan 0.000 0.455 121 A N -0.062 122.724 122.820 -0.057 0.000 2.067 121 A HA -0.112 4.188 4.320 -0.035 0.000 0.219 121 A C 1.403 178.990 177.584 0.005 0.000 1.158 121 A CA 1.017 53.043 52.037 -0.019 0.000 0.661 121 A CB -0.495 18.499 19.000 -0.009 0.000 0.801 121 A HN 0.545 nan 8.150 nan 0.000 0.452 122 N N 0.079 118.792 118.700 0.023 0.000 2.426 122 N HA 0.152 4.871 4.740 -0.035 0.000 0.257 122 N C 0.594 176.160 175.510 0.093 0.000 1.002 122 N CA 0.004 53.109 53.050 0.091 0.000 0.942 122 N CB 1.415 40.019 38.487 0.196 0.000 1.112 122 N HN 0.334 nan 8.380 nan 0.000 0.499 123 E N 3.627 123.852 120.200 0.042 0.000 2.219 123 E HA -0.220 4.109 4.350 -0.035 0.000 0.198 123 E C 1.552 178.139 176.600 -0.022 0.000 0.998 123 E CA 1.397 57.804 56.400 0.011 0.000 0.818 123 E CB 0.044 29.745 29.700 0.002 0.000 0.741 123 E HN 0.641 nan 8.360 nan 0.000 0.477 124 R N -1.024 119.433 120.500 -0.071 0.000 2.193 124 R HA -0.083 4.237 4.340 -0.035 0.000 0.229 124 R C 0.456 176.490 176.300 -0.444 0.000 1.110 124 R CA 1.153 57.085 56.100 -0.281 0.000 0.988 124 R CB -0.108 29.922 30.300 -0.449 0.000 0.871 124 R HN 0.241 nan 8.270 nan 0.000 0.458 125 F N -0.824 119.081 119.950 -0.074 0.000 2.708 125 F HA 0.245 4.784 4.527 0.020 0.000 0.300 125 F C 1.469 177.058 175.800 -0.352 0.000 1.118 125 F CA -0.205 57.605 58.000 -0.315 0.000 1.307 125 F CB 0.767 39.556 39.000 -0.351 0.000 0.986 125 F HN -0.123 nan 8.300 nan 0.000 0.522 126 T N -0.342 114.189 114.554 -0.038 0.000 2.778 126 T HA -0.305 4.024 4.350 -0.035 0.000 0.269 126 T C 1.888 176.571 174.700 -0.028 0.000 1.050 126 T CA 2.174 64.260 62.100 -0.024 0.000 1.137 126 T CB -0.598 68.278 68.868 0.014 0.000 0.860 126 T HN 0.609 nan 8.240 nan 0.000 0.468 127 Y N 1.241 121.536 120.300 -0.009 0.000 2.315 127 Y HA -0.014 4.503 4.550 -0.055 0.000 0.288 127 Y C 1.906 177.792 175.900 -0.022 0.000 1.154 127 Y CA 0.490 58.569 58.100 -0.035 0.000 1.229 127 Y CB -1.114 37.307 38.460 -0.065 0.000 0.980 127 Y HN 0.141 nan 8.280 nan 0.000 0.540 128 L N 0.095 121.054 121.223 -0.440 0.000 2.046 128 L HA -0.208 4.112 4.340 -0.035 0.000 0.208 128 L C 2.578 179.407 176.870 -0.069 0.000 1.077 128 L CA 1.657 56.363 54.840 -0.224 0.000 0.747 128 L CB -0.701 41.205 42.059 -0.255 0.000 0.896 128 L HN 0.266 nan 8.230 nan 0.000 0.432 129 S N -0.450 115.210 115.700 -0.067 0.000 2.383 129 S HA -0.176 4.273 4.470 -0.035 0.000 0.227 129 S C 1.798 176.407 174.600 0.015 0.000 1.026 129 S CA 1.188 59.377 58.200 -0.019 0.000 0.981 129 S CB -0.200 62.988 63.200 -0.020 0.000 0.818 129 S HN 0.451 nan 8.310 nan 0.000 0.472 130 E N 1.112 121.320 120.200 0.013 0.000 2.077 130 E HA -0.087 4.243 4.350 -0.035 0.000 0.193 130 E C 1.966 178.576 176.600 0.016 0.000 0.989 130 E CA 0.941 57.356 56.400 0.024 0.000 0.800 130 E CB -0.304 29.413 29.700 0.029 0.000 0.746 130 E HN 0.411 nan 8.360 nan 0.000 0.452 131 L N 1.175 122.378 121.223 -0.034 0.000 2.141 131 L HA -0.149 4.170 4.340 -0.035 0.000 0.209 131 L C 2.033 178.996 176.870 0.154 0.000 1.094 131 L CA 0.496 55.247 54.840 -0.147 0.000 0.763 131 L CB -0.367 41.437 42.059 -0.424 0.000 0.908 131 L HN 0.132 nan 8.230 nan 0.000 0.437 132 N N -0.426 118.368 118.700 0.157 0.000 2.120 132 N HA -0.146 4.573 4.740 -0.035 0.000 0.188 132 N C 1.842 177.505 175.510 0.256 0.000 1.024 132 N CA 1.834 55.016 53.050 0.221 0.000 0.852 132 N CB -0.517 38.035 38.487 0.109 0.000 1.003 132 N HN 0.244 nan 8.380 nan 0.000 0.424 133 T N 0.962 115.613 114.554 0.162 0.000 2.708 133 T HA -0.149 4.180 4.350 -0.035 0.000 0.266 133 T C 1.779 176.579 174.700 0.167 0.000 1.037 133 T CA 1.194 63.370 62.100 0.128 0.000 1.146 133 T CB -0.133 68.781 68.868 0.078 0.000 0.865 133 T HN 0.396 nan 8.240 nan 0.000 0.435 134 E N -0.092 120.237 120.200 0.216 0.000 2.072 134 E HA -0.117 4.212 4.350 -0.035 0.000 0.191 134 E C 1.933 178.795 176.600 0.437 0.000 0.985 134 E CA 0.754 57.321 56.400 0.278 0.000 0.801 134 E CB -0.220 29.638 29.700 0.264 0.000 0.750 134 E HN 0.519 nan 8.360 nan 0.000 0.452 135 F N 1.655 121.885 119.950 0.467 0.000 2.126 135 F HA -0.190 4.316 4.527 -0.035 0.000 0.299 135 F C 2.512 178.450 175.800 0.230 0.000 1.096 135 F CA 1.956 60.217 58.000 0.434 0.000 1.255 135 F CB -0.091 39.165 39.000 0.427 0.000 0.997 135 F HN -0.107 nan 8.300 nan 0.000 0.479 136 R N 0.349 121.003 120.500 0.258 0.000 2.073 136 R HA -0.151 4.168 4.340 -0.035 0.000 0.234 136 R C 2.212 178.329 176.300 -0.306 0.000 1.134 136 R CA 1.764 57.630 56.100 -0.389 0.000 0.952 136 R CB -0.334 29.715 30.300 -0.419 0.000 0.850 136 R HN 0.243 nan 8.270 nan 0.000 0.433 137 E N 0.783 120.938 120.200 -0.076 0.000 2.058 137 E HA -0.222 4.108 4.350 -0.035 0.000 0.194 137 E C 2.147 178.737 176.600 -0.017 0.000 0.997 137 E CA 1.261 57.637 56.400 -0.040 0.000 0.801 137 E CB -0.256 29.459 29.700 0.025 0.000 0.746 137 E HN 0.417 nan 8.360 nan 0.000 0.450 138 L N -0.721 120.527 121.223 0.041 0.000 1.988 138 L HA -0.127 4.193 4.340 -0.035 0.000 0.207 138 L C 1.341 178.188 176.870 -0.038 0.000 1.071 138 L CA 0.861 55.715 54.840 0.023 0.000 0.744 138 L CB -0.406 41.704 42.059 0.085 0.000 0.893 138 L HN 0.109 nan 8.230 nan 0.000 0.433 142 V N 2.117 122.034 119.914 0.005 0.000 2.343 142 V HA -0.077 4.022 4.120 -0.035 0.000 0.247 142 V C 2.848 179.053 176.094 0.185 0.000 1.051 142 V CA 2.059 64.381 62.300 0.037 0.000 1.036 142 V CB -0.604 31.180 31.823 -0.065 0.000 0.654 142 V HN 0.359 nan 8.190 nan 0.000 0.451 143 L N -0.418 120.912 121.223 0.178 0.000 2.046 143 L HA -0.215 4.105 4.340 -0.035 0.000 0.208 143 L C 2.604 179.627 176.870 0.255 0.000 1.077 143 L CA 1.798 56.792 54.840 0.257 0.000 0.747 143 L CB -0.642 41.501 42.059 0.140 0.000 0.896 143 L HN 0.385 nan 8.230 nan 0.000 0.432 144 E N 0.050 120.332 120.200 0.136 0.000 2.051 144 E HA -0.229 4.100 4.350 -0.035 0.000 0.192 144 E C 2.294 178.937 176.600 0.071 0.000 0.991 144 E CA 1.198 57.652 56.400 0.091 0.000 0.799 144 E CB -0.182 29.547 29.700 0.048 0.000 0.748 144 E HN 0.503 nan 8.360 nan 0.000 0.449 145 A N 0.928 123.780 122.820 0.053 0.000 1.933 145 A HA -0.087 4.213 4.320 -0.035 0.000 0.218 145 A C 2.357 179.911 177.584 -0.050 0.000 1.175 145 A CA 1.654 53.691 52.037 0.000 0.000 0.628 145 A CB -0.803 18.189 19.000 -0.013 0.000 0.814 145 A HN 0.359 nan 8.150 nan 0.000 0.444 146 G N -1.056 107.719 108.800 -0.042 0.000 2.464 146 G HA2 0.073 4.012 3.960 -0.035 0.000 0.217 146 G HA3 0.073 4.012 3.960 -0.035 0.000 0.217 146 G C 1.404 176.178 174.900 -0.209 0.000 1.138 146 G CA 0.948 45.812 45.100 -0.393 0.000 0.793 146 G HN 0.278 nan 8.290 nan 0.000 0.539 147 V N 0.771 120.736 119.914 0.085 0.000 2.307 147 V HA -0.128 3.972 4.120 -0.035 0.000 0.245 147 V C 2.663 178.759 176.094 0.004 0.000 1.045 147 V CA 2.181 64.530 62.300 0.082 0.000 1.024 147 V CB -0.315 31.580 31.823 0.120 0.000 0.651 147 V HN 0.399 nan 8.190 nan 0.000 0.449 148 K N 0.782 121.179 120.400 -0.005 0.000 2.097 148 K HA -0.232 4.067 4.320 -0.035 0.000 0.206 148 K C 1.603 178.177 176.600 -0.043 0.000 1.049 148 K CA 1.915 58.191 56.287 -0.017 0.000 0.933 148 K CB -0.227 32.265 32.500 -0.012 0.000 0.717 148 K HN 0.697 nan 8.250 nan 0.000 0.442 149 D N -1.604 118.748 120.400 -0.079 0.000 2.340 149 D HA 0.042 4.661 4.640 -0.035 0.000 0.220 149 D C 0.969 177.204 176.300 -0.109 0.000 1.039 149 D CA 0.787 54.730 54.000 -0.096 0.000 0.866 149 D CB 0.370 41.101 40.800 -0.115 0.000 0.913 149 D HN 0.387 nan 8.370 nan 0.000 0.523 150 G N -0.496 108.242 108.800 -0.104 0.000 2.176 150 G HA2 -0.343 3.596 3.960 -0.035 0.000 0.253 150 G HA3 -0.343 3.596 3.960 -0.035 0.000 0.253 150 G C 1.308 176.132 174.900 -0.126 0.000 0.979 150 G CA 0.452 45.501 45.100 -0.085 0.000 0.641 150 G HN 0.338 nan 8.290 nan 0.000 0.530 151 S N -0.542 114.996 115.700 -0.270 0.000 2.406 151 S HA 0.352 4.801 4.470 -0.035 0.000 0.228 151 S C 0.639 175.090 174.600 -0.249 0.000 1.020 151 S CA 0.874 58.838 58.200 -0.393 0.000 0.965 151 S CB -0.034 62.691 63.200 -0.792 0.000 0.798 151 S HN 0.413 nan 8.310 nan 0.000 0.488 152 F N 1.034 120.979 119.950 -0.009 0.000 2.556 152 F HA 0.543 5.049 4.527 -0.035 0.000 0.327 152 F C 0.565 176.361 175.800 -0.007 0.000 1.059 152 F CA -1.978 56.018 58.000 -0.007 0.000 0.953 152 F CB 0.588 39.588 39.000 0.000 0.000 1.227 152 F HN -0.301 nan 8.300 nan 0.000 0.478 153 R N -0.012 120.609 120.500 0.203 0.000 2.643 153 R HA 0.224 4.544 4.340 -0.035 0.000 0.270 153 R C 0.905 177.256 176.300 0.085 0.000 1.061 153 R CA 0.407 56.565 56.100 0.097 0.000 1.107 153 R CB 0.435 30.767 30.300 0.054 0.000 0.999 153 R HN 0.789 nan 8.270 nan 0.000 0.460 154 S N -0.104 115.628 115.700 0.053 0.000 2.575 154 S HA -0.043 4.407 4.470 -0.035 0.000 0.215 154 S C 0.534 175.153 174.600 0.032 0.000 0.966 154 S CA 0.144 58.370 58.200 0.044 0.000 0.911 154 S CB 0.104 63.322 63.200 0.030 0.000 0.780 154 S HN 0.739 nan 8.310 nan 0.000 0.514 155 D N 0.733 121.148 120.400 0.025 0.000 2.424 155 D HA 0.214 4.833 4.640 -0.035 0.000 0.220 155 D C 0.018 176.323 176.300 0.009 0.000 1.150 155 D CA -0.389 53.620 54.000 0.014 0.000 0.831 155 D CB -0.024 40.781 40.800 0.007 0.000 0.981 155 D HN 0.296 nan 8.370 nan 0.000 0.500 156 I N 1.280 121.858 120.570 0.014 0.000 2.404 156 I HA 0.234 4.384 4.170 -0.035 0.000 0.293 156 I C -0.137 175.994 176.117 0.022 0.000 0.992 156 I CA -0.986 60.316 61.300 0.004 0.000 1.149 156 I CB 1.595 39.585 38.000 -0.017 0.000 1.315 156 I HN -0.118 nan 8.210 nan 0.000 0.446 157 D N 4.352 124.766 120.400 0.023 0.000 2.417 157 D HA 0.095 4.715 4.640 -0.035 0.000 0.250 157 D C 1.073 177.409 176.300 0.061 0.000 1.166 157 D CA -0.081 53.944 54.000 0.041 0.000 0.881 157 D CB 1.374 42.199 40.800 0.041 0.000 1.164 157 D HN 0.290 nan 8.370 nan 0.000 0.467 158 V N 3.242 123.201 119.914 0.075 0.000 2.515 158 V HA -0.149 3.950 4.120 -0.035 0.000 0.250 158 V C 2.091 178.280 176.094 0.158 0.000 1.058 158 V CA 1.736 64.099 62.300 0.104 0.000 1.064 158 V CB -0.636 31.244 31.823 0.096 0.000 0.675 158 V HN 0.671 nan 8.190 nan 0.000 0.461 159 E N 0.607 120.893 120.200 0.144 0.000 2.072 159 E HA -0.149 4.180 4.350 -0.035 0.000 0.190 159 E C 2.068 178.802 176.600 0.223 0.000 0.982 159 E CA 1.327 57.851 56.400 0.207 0.000 0.803 159 E CB -0.318 29.469 29.700 0.145 0.000 0.755 159 E HN 0.535 nan 8.360 nan 0.000 0.453 160 L N 0.056 121.362 121.223 0.137 0.000 2.046 160 L HA -0.162 4.158 4.340 -0.035 0.000 0.208 160 L C 2.554 179.496 176.870 0.121 0.000 1.077 160 L CA 1.197 56.102 54.840 0.108 0.000 0.747 160 L CB -0.646 41.450 42.059 0.063 0.000 0.896 160 L HN 0.241 nan 8.230 nan 0.000 0.432 161 A N -0.010 122.879 122.820 0.114 0.000 1.902 161 A HA -0.269 4.031 4.320 -0.035 0.000 0.217 161 A C 2.173 179.871 177.584 0.190 0.000 1.181 161 A CA 1.566 53.670 52.037 0.112 0.000 0.623 161 A CB -0.837 18.193 19.000 0.050 0.000 0.818 161 A HN 0.417 nan 8.150 nan 0.000 0.443 162 F N 1.021 121.039 119.950 0.114 0.000 2.095 162 F HA -0.207 4.298 4.527 -0.036 0.000 0.298 162 F C 2.317 178.194 175.800 0.129 0.000 1.104 162 F CA 2.067 60.144 58.000 0.129 0.000 1.232 162 F CB -0.390 38.674 39.000 0.106 0.000 0.987 162 F HN 0.130 nan 8.300 nan 0.000 0.475 163 R N -0.844 119.503 120.500 -0.254 0.000 2.096 163 R HA -0.184 4.135 4.340 -0.035 0.000 0.235 163 R C 2.285 178.439 176.300 -0.244 0.000 1.127 163 R CA 1.693 57.574 56.100 -0.365 0.000 0.968 163 R CB -0.993 29.275 30.300 -0.053 0.000 0.861 163 R HN 0.457 nan 8.270 nan 0.000 0.440 164 F N 1.641 121.481 119.950 -0.183 0.000 2.102 164 F HA -0.177 4.330 4.527 -0.034 0.000 0.298 164 F C 1.861 177.586 175.800 -0.125 0.000 1.105 164 F CA 1.461 59.392 58.000 -0.115 0.000 1.239 164 F CB -0.220 38.743 39.000 -0.062 0.000 0.991 164 F HN -0.120 nan 8.300 nan 0.000 0.474 165 L N 0.125 121.278 121.223 -0.116 0.000 2.046 165 L HA -0.199 4.120 4.340 -0.035 0.000 0.208 165 L C 2.784 179.403 176.870 -0.418 0.000 1.077 165 L CA 1.639 56.385 54.840 -0.156 0.000 0.747 165 L CB -0.760 41.398 42.059 0.165 0.000 0.896 165 L HN 0.140 nan 8.230 nan 0.000 0.432 166 R N 0.768 120.933 120.500 -0.559 0.000 2.073 166 R HA -0.191 4.128 4.340 -0.035 0.000 0.234 166 R C 1.663 177.657 176.300 -0.510 0.000 1.134 166 R CA 2.116 57.873 56.100 -0.572 0.000 0.952 166 R CB -0.216 29.644 30.300 -0.734 0.000 0.850 166 R HN 0.528 nan 8.270 nan 0.000 0.433 167 D N -1.159 118.980 120.400 -0.436 0.000 2.349 167 D HA -0.077 4.543 4.640 -0.035 0.000 0.215 167 D C 1.135 177.229 176.300 -0.344 0.000 1.016 167 D CA 0.927 54.730 54.000 -0.329 0.000 0.870 167 D CB 0.172 40.837 40.800 -0.225 0.000 0.917 167 D HN 0.318 nan 8.370 nan 0.000 0.524 168 T N -4.220 110.052 114.554 -0.470 0.000 3.092 168 T HA 0.550 4.879 4.350 -0.035 0.000 0.258 168 T C 1.764 176.165 174.700 -0.497 0.000 1.031 168 T CA 0.097 61.951 62.100 -0.410 0.000 0.925 168 T CB 0.328 68.912 68.868 -0.474 0.000 1.036 168 T HN 0.118 nan 8.240 nan 0.000 0.544 169 A N 1.142 123.544 122.820 -0.697 0.000 1.933 169 A HA 0.084 4.383 4.320 -0.035 0.000 0.218 169 A C 1.636 178.508 177.584 -1.186 0.000 1.175 169 A CA 0.831 52.197 52.037 -1.118 0.000 0.628 169 A CB -0.848 17.205 19.000 -1.579 0.000 0.814 169 A HN 0.810 nan 8.150 nan 0.000 0.444 170 W N -0.914 120.189 121.300 -0.329 0.000 2.870 170 W HA 0.207 4.849 4.660 -0.031 0.000 0.358 170 W C 1.734 178.092 176.519 -0.269 0.000 1.043 170 W CA 0.247 57.415 57.345 -0.294 0.000 1.692 170 W CB -0.005 29.338 29.460 -0.194 0.000 1.100 170 W HN 0.125 nan 8.180 nan 0.000 0.557 171 V N -0.620 119.241 119.914 -0.089 0.000 2.568 171 V HA -0.200 3.899 4.120 -0.035 0.000 0.253 171 V C 2.069 178.136 176.094 -0.044 0.000 1.072 171 V CA 2.108 64.390 62.300 -0.030 0.000 1.084 171 V CB -1.382 30.443 31.823 0.003 0.000 0.676 171 V HN 0.095 nan 8.190 nan 0.000 0.469 172 A N -0.072 122.665 122.820 -0.139 0.000 2.125 172 A HA -0.057 4.242 4.320 -0.035 0.000 0.219 172 A C 2.366 179.590 177.584 -0.600 0.000 1.156 172 A CA 1.574 53.337 52.037 -0.456 0.000 0.671 172 A CB -0.783 17.997 19.000 -0.365 0.000 0.794 172 A HN 0.581 nan 8.150 nan 0.000 0.459 173 V N 0.145 119.891 119.914 -0.278 0.000 2.688 173 V HA -0.245 3.854 4.120 -0.035 0.000 0.256 173 V C 2.413 178.422 176.094 -0.142 0.000 1.084 173 V CA 2.116 64.274 62.300 -0.236 0.000 1.103 173 V CB -0.728 30.916 31.823 -0.297 0.000 0.688 173 V HN 0.642 nan 8.190 nan 0.000 0.480 174 R N -0.328 120.112 120.500 -0.101 0.000 2.148 174 R HA -0.109 4.210 4.340 -0.035 0.000 0.227 174 R C 1.954 178.356 176.300 0.171 0.000 1.103 174 R CA 1.973 58.103 56.100 0.051 0.000 0.983 174 R CB -0.203 30.166 30.300 0.115 0.000 0.874 174 R HN 0.907 nan 8.270 nan 0.000 0.451 175 W N -2.029 119.370 121.300 0.165 0.000 2.835 175 W HA 0.195 4.835 4.660 -0.033 0.000 0.278 175 W C -0.057 176.566 176.519 0.174 0.000 1.075 175 W CA -0.676 56.756 57.345 0.144 0.000 1.439 175 W CB -0.483 29.046 29.460 0.116 0.000 0.927 175 W HN -0.228 nan 8.180 nan 0.000 0.604 176 Y N 4.511 124.548 120.300 -0.437 0.000 2.425 176 Y HA 0.325 4.854 4.550 -0.035 0.000 0.331 176 Y C 0.250 176.117 175.900 -0.055 0.000 1.157 176 Y CA 0.000 57.898 58.100 -0.338 0.000 1.372 176 Y CB 0.564 38.672 38.460 -0.586 0.000 1.253 176 Y HN -0.102 nan 8.280 nan 0.000 0.536 177 R N 8.187 128.201 120.500 -0.811 0.000 2.310 177 R HA 0.427 4.746 4.340 -0.035 0.000 0.324 177 R C -2.868 172.898 176.300 -0.889 0.000 0.955 177 R CA -2.171 53.527 56.100 -0.670 0.000 0.830 177 R CB 0.946 31.046 30.300 -0.333 0.000 1.154 177 R HN 0.477 nan 8.270 nan 0.000 0.458 178 P HA 0.077 nan 4.420 nan 0.000 0.265 178 P C 0.273 177.466 177.300 -0.179 0.000 1.193 178 P CA 0.813 63.779 63.100 -0.224 0.000 0.765 178 P CB 0.974 32.621 31.700 -0.087 0.000 0.823 179 G N 1.716 110.465 108.800 -0.084 0.000 2.175 179 G HA2 -0.153 3.786 3.960 -0.035 0.000 0.244 179 G HA3 -0.153 3.786 3.960 -0.035 0.000 0.244 179 G C 0.612 175.473 174.900 -0.065 0.000 0.982 179 G CA -0.209 44.858 45.100 -0.056 0.000 0.641 179 G HN 0.887 nan 8.290 nan 0.000 0.527 180 G N 0.003 108.734 108.800 -0.114 0.000 2.599 180 G HA2 0.560 4.499 3.960 -0.035 0.000 0.264 180 G HA3 0.560 4.499 3.960 -0.035 0.000 0.264 180 G C 1.328 176.222 174.900 -0.009 0.000 1.200 180 G CA 0.887 45.941 45.100 -0.078 0.000 0.896 180 G HN 1.275 nan 8.290 nan 0.000 0.536 181 S N -1.294 114.412 115.700 0.010 0.000 2.423 181 S HA -0.076 4.374 4.470 -0.035 0.000 0.231 181 S C 0.990 175.630 174.600 0.067 0.000 1.014 181 S CA 0.462 58.683 58.200 0.034 0.000 0.965 181 S CB -0.139 63.077 63.200 0.027 0.000 0.785 181 S HN 0.291 nan 8.310 nan 0.000 0.495 182 V N 4.207 124.178 119.914 0.095 0.000 2.415 182 V HA 0.258 4.357 4.120 -0.035 0.000 0.267 182 V C 0.883 177.124 176.094 0.246 0.000 1.042 182 V CA -0.080 62.321 62.300 0.168 0.000 1.000 182 V CB -0.136 31.824 31.823 0.229 0.000 1.015 182 V HN 0.649 nan 8.190 nan 0.000 0.478 183 T N 2.049 116.718 114.554 0.192 0.000 2.913 183 T HA 0.242 4.571 4.350 -0.035 0.000 0.297 183 T C 1.128 175.948 174.700 0.200 0.000 1.029 183 T CA -0.355 61.863 62.100 0.197 0.000 1.104 183 T CB 1.748 70.684 68.868 0.112 0.000 0.964 183 T HN 0.217 nan 8.240 nan 0.000 0.532 184 V N 1.498 121.513 119.914 0.168 0.000 2.626 184 V HA -0.103 3.996 4.120 -0.035 0.000 0.252 184 V C 2.273 178.305 176.094 -0.103 0.000 1.067 184 V CA 2.451 64.688 62.300 -0.105 0.000 1.081 184 V CB -0.878 30.793 31.823 -0.253 0.000 0.686 184 V HN 1.119 nan 8.190 nan 0.000 0.468 185 D N -0.678 119.714 120.400 -0.013 0.000 2.092 185 D HA -0.200 4.419 4.640 -0.035 0.000 0.193 185 D C 2.127 178.403 176.300 -0.040 0.000 0.994 185 D CA 2.193 56.180 54.000 -0.021 0.000 0.828 185 D CB -0.225 40.587 40.800 0.021 0.000 0.963 185 D HN 0.435 nan 8.370 nan 0.000 0.450 186 T N -0.499 114.056 114.554 0.001 0.000 2.653 186 T HA -0.185 4.144 4.350 -0.035 0.000 0.268 186 T C 2.047 176.730 174.700 -0.029 0.000 1.035 186 T CA 1.664 63.770 62.100 0.010 0.000 1.154 186 T CB -0.521 68.380 68.868 0.055 0.000 0.862 186 T HN 0.024 nan 8.240 nan 0.000 0.441 187 V N 1.630 121.502 119.914 -0.069 0.000 2.295 187 V HA -0.170 3.929 4.120 -0.035 0.000 0.246 187 V C 2.886 178.706 176.094 -0.456 0.000 1.049 187 V CA 1.693 63.899 62.300 -0.158 0.000 1.024 187 V CB -1.316 30.430 31.823 -0.129 0.000 0.648 187 V HN 0.550 nan 8.190 nan 0.000 0.447 188 A N -0.149 122.271 122.820 -0.666 0.000 1.883 188 A HA -0.260 4.039 4.320 -0.035 0.000 0.217 188 A C 2.311 179.811 177.584 -0.141 0.000 1.186 188 A CA 2.134 53.804 52.037 -0.610 0.000 0.624 188 A CB -0.476 18.345 19.000 -0.297 0.000 0.822 188 A HN 0.548 nan 8.150 nan 0.000 0.444 189 K N -0.968 119.386 120.400 -0.077 0.000 2.097 189 K HA -0.194 4.105 4.320 -0.035 0.000 0.206 189 K C 2.388 179.006 176.600 0.030 0.000 1.049 189 K CA 1.621 57.910 56.287 0.003 0.000 0.933 189 K CB -0.134 32.370 32.500 0.005 0.000 0.717 189 K HN 0.692 nan 8.250 nan 0.000 0.442 190 Q N 0.052 119.865 119.800 0.022 0.000 2.083 190 Q HA -0.193 4.126 4.340 -0.035 0.000 0.198 190 Q C 1.999 178.057 176.000 0.098 0.000 0.969 190 Q CA 1.234 57.068 55.803 0.052 0.000 0.838 190 Q CB -0.170 28.600 28.738 0.054 0.000 0.900 190 Q HN 0.364 nan 8.270 nan 0.000 0.436 191 Y N 0.604 120.896 120.300 -0.013 0.000 2.128 191 Y HA -0.255 4.274 4.550 -0.034 0.000 0.284 191 Y C 1.655 177.607 175.900 0.088 0.000 1.154 191 Y CA 1.817 59.959 58.100 0.069 0.000 1.149 191 Y CB -0.130 38.395 38.460 0.107 0.000 0.976 191 Y HN 0.127 nan 8.280 nan 0.000 0.505 192 L N -0.878 120.490 121.223 0.241 0.000 2.093 192 L HA -0.215 4.104 4.340 -0.035 0.000 0.208 192 L C 2.852 179.739 176.870 0.029 0.000 1.085 192 L CA 1.545 56.469 54.840 0.141 0.000 0.755 192 L CB -0.745 41.412 42.059 0.164 0.000 0.904 192 L HN 0.247 nan 8.230 nan 0.000 0.435 193 S N 0.068 115.785 115.700 0.029 0.000 2.368 193 S HA -0.142 4.307 4.470 -0.035 0.000 0.225 193 S C 1.957 176.543 174.600 -0.023 0.000 1.030 193 S CA 1.111 59.316 58.200 0.008 0.000 0.999 193 S CB -0.168 63.041 63.200 0.015 0.000 0.844 193 S HN 0.279 nan 8.310 nan 0.000 0.459 194 I N 0.791 121.334 120.570 -0.045 0.000 2.163 194 I HA -0.123 4.026 4.170 -0.035 0.000 0.240 194 I C 2.280 178.323 176.117 -0.123 0.000 1.081 194 I CA 1.077 62.332 61.300 -0.075 0.000 1.353 194 I CB -0.416 37.543 38.000 -0.069 0.000 1.054 194 I HN 0.182 nan 8.210 nan 0.000 0.407 195 V N 0.838 120.635 119.914 -0.194 0.000 2.427 195 V HA -0.236 3.864 4.120 -0.035 0.000 0.248 195 V C 2.238 178.250 176.094 -0.137 0.000 1.051 195 V CA 1.630 63.805 62.300 -0.207 0.000 1.048 195 V CB -0.369 31.297 31.823 -0.261 0.000 0.666 195 V HN 0.352 nan 8.190 nan 0.000 0.456 196 L N -0.761 120.417 121.223 -0.076 0.000 2.202 196 L HA 0.036 4.355 4.340 -0.035 0.000 0.205 196 L C 1.769 178.630 176.870 -0.015 0.000 1.083 196 L CA 1.131 55.953 54.840 -0.029 0.000 0.790 196 L CB -0.216 41.860 42.059 0.028 0.000 0.942 196 L HN 0.292 nan 8.230 nan 0.000 0.452 197 D N -0.786 119.601 120.400 -0.021 0.000 2.449 197 D HA 0.239 4.858 4.640 -0.035 0.000 0.210 197 D C 0.754 177.038 176.300 -0.027 0.000 1.094 197 D CA 0.840 54.832 54.000 -0.012 0.000 0.846 197 D CB 1.043 41.842 40.800 -0.000 0.000 1.003 197 D HN 0.210 nan 8.370 nan 0.000 0.504 198 G N 1.300 110.072 108.800 -0.047 0.000 2.705 198 G HA2 -0.220 3.719 3.960 -0.035 0.000 0.686 198 G HA3 -0.220 3.719 3.960 -0.035 0.000 0.686 198 G C 0.201 175.078 174.900 -0.038 0.000 1.285 198 G CA -0.279 44.790 45.100 -0.053 0.000 0.800 198 G HN 0.169 nan 8.290 nan 0.000 0.611 199 L N 1.714 122.914 121.223 -0.039 0.000 2.240 199 L HA 0.585 4.904 4.340 -0.035 0.000 0.211 199 L C 2.254 179.112 176.870 -0.020 0.000 1.106 199 L CA 2.492 57.317 54.840 -0.025 0.000 0.793 199 L CB -0.705 41.340 42.059 -0.023 0.000 0.927 199 L HN 1.700 nan 8.230 nan 0.000 0.446 200 A N -0.445 122.362 122.820 -0.023 0.000 2.445 200 A HA 0.359 4.658 4.320 -0.035 0.000 0.242 200 A C 0.682 178.258 177.584 -0.014 0.000 1.075 200 A CA 0.010 52.037 52.037 -0.018 0.000 0.777 200 A CB -0.172 18.816 19.000 -0.020 0.000 1.013 200 A HN 0.350 nan 8.150 nan 0.000 0.493 201 S N 2.897 118.591 115.700 -0.010 0.000 2.549 201 S HA 0.314 4.764 4.470 -0.035 0.000 0.286 201 S C -1.152 173.443 174.600 -0.008 0.000 1.314 201 S CA -0.573 57.623 58.200 -0.008 0.000 1.062 201 S CB -0.240 62.956 63.200 -0.006 0.000 0.865 201 S HN 0.769 nan 8.310 nan 0.000 0.498 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 202 P CB 0.000 31.698 31.700 -0.004 0.000 0.726