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 2vy3_1_B DATA FIRST_RESID 12 DATA SEQUENCE EIISPHHYVY PNTTTLKNKY GIKNLNAFLE KCSHDTAKAX INLREESLPE DATA SEQUENCE YFDTAYLCHI HQQLFKNTFE WAGYLRHIPF TFADGTTAAX PEXKRTGWKN DATA SEQUENCE AFAIGDEIQE GLQRLDQTLA EKNNLQGLTR EEFNSEAIEL FNSLNQLHPF DATA SEQUENCE REGNGRTQRL FFENLAKAAG HQLNFSLITK ERXXVASVAV AENGDLEPXQ DATA SEQUENCE HLFEDISNPE KIRLLKEFXH TXKNTGRNVN DRPVXVAKEG ETYTGTYRGA DATA SEQUENCE GLEGFALNVK GAYIIGNIDH LPPEQLKILK PGDKITFTAP K 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.684 176.600 0.139 0.000 1.382 12 E CA 0.000 56.463 56.400 0.105 0.000 0.976 12 E CB 0.000 29.733 29.700 0.056 0.000 0.812 13 I N 2.068 122.678 120.570 0.068 0.000 2.201 13 I HA 0.047 4.217 4.170 -0.000 0.000 0.233 13 I C 1.168 177.313 176.117 0.046 0.000 1.067 13 I CA 0.702 62.017 61.300 0.026 0.000 1.354 13 I CB 0.059 38.050 38.000 -0.015 0.000 1.108 13 I HN -0.002 nan 8.210 nan 0.000 0.411 14 I N 1.023 121.608 120.570 0.024 0.000 2.396 14 I HA 0.112 4.282 4.170 -0.000 0.000 0.289 14 I C 0.074 176.210 176.117 0.031 0.000 1.056 14 I CA 0.357 61.667 61.300 0.017 0.000 1.365 14 I CB 0.879 38.868 38.000 -0.018 0.000 1.407 14 I HN 0.136 nan 8.210 nan 0.000 0.509 15 S N 7.021 122.737 115.700 0.026 0.000 2.548 15 S HA 0.394 4.864 4.470 -0.000 0.000 0.278 15 S C -2.231 172.267 174.600 -0.170 0.000 1.150 15 S CA -1.032 57.103 58.200 -0.109 0.000 0.907 15 S CB 1.856 64.882 63.200 -0.290 0.000 1.108 15 S HN 0.249 nan 8.310 nan 0.000 0.459 16 P HA -0.134 nan 4.420 nan 0.000 0.218 16 P C 1.003 178.307 177.300 0.006 0.000 1.146 16 P CA 1.517 64.636 63.100 0.032 0.000 0.813 16 P CB -0.275 31.448 31.700 0.038 0.000 0.778 17 H N -2.399 116.577 119.070 -0.158 0.000 2.545 17 H HA -0.057 4.499 4.556 -0.000 0.000 0.282 17 H C 1.245 176.458 175.328 -0.192 0.000 1.020 17 H CA 1.237 57.175 56.048 -0.184 0.000 1.243 17 H CB -1.548 28.076 29.762 -0.228 0.000 1.377 17 H HN 0.312 nan 8.280 nan 0.000 0.581 18 H N -1.319 117.495 119.070 -0.426 0.000 2.547 18 H HA 0.028 4.584 4.556 -0.000 0.000 0.266 18 H C 0.578 175.719 175.328 -0.312 0.000 0.988 18 H CA 0.226 56.036 56.048 -0.398 0.000 1.147 18 H CB 0.123 29.640 29.762 -0.407 0.000 1.365 18 H HN 0.376 nan 8.280 nan 0.000 0.589 19 Y N -0.131 120.140 120.300 -0.048 0.000 2.561 19 Y HA 0.075 4.625 4.550 -0.000 0.000 0.291 19 Y C 0.632 176.422 175.900 -0.182 0.000 1.141 19 Y CA 0.265 58.343 58.100 -0.036 0.000 1.303 19 Y CB 0.631 39.035 38.460 -0.093 0.000 1.015 19 Y HN 0.032 nan 8.280 nan 0.000 0.547 20 V N -0.704 119.168 119.914 -0.070 0.000 2.841 20 V HA 0.332 4.452 4.120 -0.000 0.000 0.310 20 V C -1.254 174.758 176.094 -0.137 0.000 1.090 20 V CA -1.393 60.832 62.300 -0.125 0.000 0.930 20 V CB 1.153 32.979 31.823 0.005 0.000 1.014 20 V HN -0.049 nan 8.190 nan 0.000 0.425 21 Y N 5.767 126.055 120.300 -0.019 0.000 2.610 21 Y HA 0.256 4.806 4.550 -0.000 0.000 0.332 21 Y C -1.820 174.089 175.900 0.016 0.000 1.201 21 Y CA -1.525 56.565 58.100 -0.016 0.000 1.465 21 Y CB -0.138 38.309 38.460 -0.021 0.000 1.283 21 Y HN 0.474 nan 8.280 nan 0.000 0.563 22 P HA -0.134 nan 4.420 nan 0.000 0.264 22 P C 0.030 177.380 177.300 0.085 0.000 1.183 22 P CA 0.634 63.805 63.100 0.119 0.000 0.763 22 P CB 0.320 32.083 31.700 0.104 0.000 0.807 23 N N -1.143 117.585 118.700 0.047 0.000 2.753 23 N HA -0.142 4.598 4.740 -0.000 0.000 0.251 23 N C 0.100 175.639 175.510 0.049 0.000 1.097 23 N CA 1.729 54.799 53.050 0.032 0.000 0.786 23 N CB -1.274 37.227 38.487 0.023 0.000 1.137 23 N HN 0.665 nan 8.380 nan 0.000 0.566 24 T N -4.664 109.934 114.554 0.073 0.000 2.864 24 T HA 0.579 4.929 4.350 -0.000 0.000 0.289 24 T C 0.875 175.623 174.700 0.081 0.000 1.082 24 T CA 0.171 62.323 62.100 0.087 0.000 1.009 24 T CB 2.143 71.089 68.868 0.131 0.000 1.234 24 T HN 0.067 nan 8.240 nan 0.000 0.526 25 T N -1.519 113.087 114.554 0.087 0.000 3.228 25 T HA 0.320 4.670 4.350 -0.000 0.000 0.278 25 T C 0.451 175.209 174.700 0.097 0.000 1.014 25 T CA 0.172 62.319 62.100 0.080 0.000 0.904 25 T CB -0.658 68.256 68.868 0.076 0.000 1.110 25 T HN 1.032 nan 8.240 nan 0.000 0.541 26 T N 1.243 115.860 114.554 0.106 0.000 2.758 26 T HA 0.631 4.981 4.350 -0.000 0.000 0.285 26 T C 0.023 174.698 174.700 -0.041 0.000 0.981 26 T CA -0.823 61.323 62.100 0.077 0.000 0.965 26 T CB 0.521 69.471 68.868 0.137 0.000 0.927 26 T HN 0.322 nan 8.240 nan 0.000 0.448 27 L N 3.698 124.835 121.223 -0.144 0.000 2.485 27 L HA 0.248 4.588 4.340 -0.000 0.000 0.275 27 L C 1.168 177.852 176.870 -0.311 0.000 1.207 27 L CA -0.332 54.430 54.840 -0.130 0.000 0.855 27 L CB 0.353 42.461 42.059 0.082 0.000 1.114 27 L HN 0.634 nan 8.230 nan 0.000 0.485 28 K N 2.694 122.844 120.400 -0.416 0.000 2.448 28 K HA 0.061 4.381 4.320 -0.000 0.000 0.278 28 K C -0.485 176.114 176.600 -0.001 0.000 1.009 28 K CA 0.144 56.043 56.287 -0.647 0.000 0.995 28 K CB 0.193 32.253 32.500 -0.735 0.000 0.917 28 K HN 0.651 nan 8.250 nan 0.000 0.481 29 N N -0.046 118.681 118.700 0.045 0.000 2.494 29 N HA 0.149 4.889 4.740 -0.000 0.000 0.270 29 N C -0.313 175.176 175.510 -0.035 0.000 1.285 29 N CA -1.015 52.053 53.050 0.030 0.000 0.812 29 N CB 1.124 39.590 38.487 -0.035 0.000 1.557 29 N HN 0.166 nan 8.380 nan 0.000 0.487 30 K N -0.558 119.686 120.400 -0.260 0.000 2.281 30 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 30 K C 0.318 176.851 176.600 -0.112 0.000 1.046 30 K CA 1.395 57.561 56.287 -0.202 0.000 0.938 30 K CB -0.366 31.966 32.500 -0.279 0.000 0.737 30 K HN 0.521 nan 8.250 nan 0.000 0.458 31 Y N -0.413 119.960 120.300 0.121 0.000 2.457 31 Y HA 0.073 4.623 4.550 -0.000 0.000 0.292 31 Y C 1.843 177.808 175.900 0.108 0.000 1.125 31 Y CA 0.491 58.657 58.100 0.110 0.000 1.254 31 Y CB -0.479 38.061 38.460 0.133 0.000 1.012 31 Y HN 0.212 nan 8.280 nan 0.000 0.555 32 G N 0.595 109.543 108.800 0.246 0.000 2.162 32 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 32 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 32 G C 0.144 175.093 174.900 0.083 0.000 0.976 32 G CA 0.180 45.385 45.100 0.174 0.000 0.655 32 G HN 0.357 nan 8.290 nan 0.000 0.533 33 I N 0.655 121.351 120.570 0.209 0.000 2.421 33 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 33 I C 1.520 177.680 176.117 0.072 0.000 1.089 33 I CA 0.023 61.413 61.300 0.149 0.000 1.354 33 I CB 1.023 39.190 38.000 0.279 0.000 1.413 33 I HN 0.053 nan 8.210 nan 0.000 0.513 34 K N 3.634 123.945 120.400 -0.147 0.000 2.365 34 K HA -0.010 4.310 4.320 -0.000 0.000 0.197 34 K C 0.939 177.559 176.600 0.033 0.000 1.042 34 K CA 0.242 56.402 56.287 -0.212 0.000 0.987 34 K CB 0.001 32.274 32.500 -0.379 0.000 0.779 34 K HN 0.528 nan 8.250 nan 0.000 0.484 35 N N 1.533 120.275 118.700 0.069 0.000 2.497 35 N HA -0.056 4.684 4.740 -0.000 0.000 0.268 35 N C 0.790 176.421 175.510 0.202 0.000 1.171 35 N CA -0.065 53.050 53.050 0.109 0.000 0.948 35 N CB 0.984 39.521 38.487 0.083 0.000 1.069 35 N HN -0.052 nan 8.380 nan 0.000 0.460 36 L N 5.295 126.634 121.223 0.194 0.000 1.994 36 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 36 L C 1.888 178.917 176.870 0.266 0.000 1.071 36 L CA 1.677 56.680 54.840 0.273 0.000 0.745 36 L CB -0.774 41.405 42.059 0.200 0.000 0.892 36 L HN 0.629 nan 8.230 nan 0.000 0.431 37 N N -0.123 118.671 118.700 0.158 0.000 2.084 37 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 37 N C 1.783 177.342 175.510 0.082 0.000 1.030 37 N CA 1.649 54.759 53.050 0.100 0.000 0.849 37 N CB -0.341 38.184 38.487 0.063 0.000 1.012 37 N HN 0.517 nan 8.380 nan 0.000 0.423 38 A N 0.962 123.841 122.820 0.099 0.000 1.908 38 A HA -0.163 4.156 4.320 -0.000 0.000 0.218 38 A C 2.087 179.729 177.584 0.098 0.000 1.181 38 A CA 1.159 53.238 52.037 0.069 0.000 0.627 38 A CB -0.951 18.093 19.000 0.073 0.000 0.818 38 A HN 0.364 nan 8.150 nan 0.000 0.445 39 F N 0.492 120.486 119.950 0.073 0.000 2.146 39 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 39 F C 1.824 177.693 175.800 0.116 0.000 1.096 39 F CA 1.512 59.595 58.000 0.137 0.000 1.275 39 F CB -0.355 38.783 39.000 0.230 0.000 1.008 39 F HN 0.125 nan 8.300 nan 0.000 0.480 40 L N 0.150 121.225 121.223 -0.248 0.000 2.083 40 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 40 L C 2.452 179.172 176.870 -0.250 0.000 1.083 40 L CA 1.648 56.271 54.840 -0.362 0.000 0.752 40 L CB -0.721 41.299 42.059 -0.066 0.000 0.899 40 L HN 0.233 nan 8.230 nan 0.000 0.433 41 E N -0.018 120.093 120.200 -0.148 0.000 2.077 41 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 41 E C 2.155 178.660 176.600 -0.159 0.000 0.989 41 E CA 1.199 57.527 56.400 -0.120 0.000 0.800 41 E CB 0.069 29.715 29.700 -0.090 0.000 0.746 41 E HN 0.311 nan 8.360 nan 0.000 0.452 42 K N 0.350 120.606 120.400 -0.239 0.000 2.062 42 K HA -0.116 4.203 4.320 -0.000 0.000 0.205 42 K C 2.336 178.771 176.600 -0.275 0.000 1.051 42 K CA 1.015 57.092 56.287 -0.350 0.000 0.941 42 K CB -0.217 31.874 32.500 -0.682 0.000 0.719 42 K HN 0.167 nan 8.250 nan 0.000 0.440 43 C N -0.023 119.111 119.300 -0.278 0.000 2.436 43 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 43 C C 2.837 177.737 174.990 -0.150 0.000 1.241 43 C CA 1.688 60.594 59.018 -0.187 0.000 1.721 43 C CB -0.995 26.456 27.740 -0.480 0.000 2.043 43 C HN 0.589 nan 8.230 nan 0.000 0.472 44 S N -0.915 114.695 115.700 -0.150 0.000 2.374 44 S HA -0.300 4.169 4.470 -0.000 0.000 0.227 44 S C 1.869 176.425 174.600 -0.072 0.000 1.037 44 S CA 2.273 60.417 58.200 -0.093 0.000 1.024 44 S CB -0.820 62.339 63.200 -0.069 0.000 0.861 44 S HN 0.919 nan 8.310 nan 0.000 0.456 45 H N 0.643 119.625 119.070 -0.147 0.000 2.326 45 H HA -0.005 4.551 4.556 -0.000 0.000 0.301 45 H C 1.734 176.984 175.328 -0.129 0.000 1.081 45 H CA 2.201 58.170 56.048 -0.131 0.000 1.334 45 H CB -0.520 29.157 29.762 -0.141 0.000 1.385 45 H HN 0.328 nan 8.280 nan 0.000 0.504 46 D N -0.907 119.352 120.400 -0.235 0.000 2.183 46 D HA -0.110 4.530 4.640 -0.000 0.000 0.203 46 D C 2.269 178.391 176.300 -0.296 0.000 0.969 46 D CA 1.807 55.641 54.000 -0.277 0.000 0.842 46 D CB -0.428 40.331 40.800 -0.069 0.000 0.957 46 D HN 0.665 nan 8.370 nan 0.000 0.484 47 T N -1.368 113.007 114.554 -0.297 0.000 2.896 47 T HA 0.061 4.411 4.350 -0.000 0.000 0.263 47 T C 2.125 176.657 174.700 -0.280 0.000 1.050 47 T CA 1.129 63.006 62.100 -0.373 0.000 1.140 47 T CB -0.291 68.307 68.868 -0.450 0.000 0.877 47 T HN 0.039 nan 8.240 nan 0.000 0.457 48 A N 2.042 124.726 122.820 -0.226 0.000 1.940 48 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 48 A C 2.455 179.928 177.584 -0.186 0.000 1.176 48 A CA 1.744 53.677 52.037 -0.173 0.000 0.631 48 A CB -0.667 18.254 19.000 -0.133 0.000 0.814 48 A HN 0.550 nan 8.150 nan 0.000 0.446 49 K N -0.331 119.916 120.400 -0.254 0.000 2.025 49 K HA 0.076 4.396 4.320 -0.000 0.000 0.207 49 K C 1.372 177.866 176.600 -0.176 0.000 1.049 49 K CA 0.635 56.789 56.287 -0.222 0.000 0.933 49 K CB -0.363 31.965 32.500 -0.286 0.000 0.714 49 K HN 0.516 nan 8.250 nan 0.000 0.438 53 N N 1.097 119.768 118.700 -0.048 0.000 2.207 53 N HA 0.119 4.859 4.740 -0.000 0.000 0.182 53 N C 1.922 177.425 175.510 -0.011 0.000 1.020 53 N CA 1.157 54.189 53.050 -0.030 0.000 0.858 53 N CB 0.016 38.478 38.487 -0.041 0.000 0.991 53 N HN 0.266 nan 8.380 nan 0.000 0.427 54 L N 1.232 122.441 121.223 -0.023 0.000 2.042 54 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 54 L C 2.361 179.258 176.870 0.044 0.000 1.076 54 L CA 1.178 56.023 54.840 0.009 0.000 0.749 54 L CB -0.154 41.889 42.059 -0.027 0.000 0.893 54 L HN 0.142 nan 8.230 nan 0.000 0.432 55 R N -0.626 119.891 120.500 0.030 0.000 2.189 55 R HA -0.128 4.212 4.340 -0.000 0.000 0.223 55 R C 1.917 178.242 176.300 0.042 0.000 1.092 55 R CA 0.707 56.835 56.100 0.047 0.000 0.989 55 R CB -0.063 30.258 30.300 0.035 0.000 0.876 55 R HN 0.366 nan 8.270 nan 0.000 0.457 56 E N 1.104 121.321 120.200 0.028 0.000 2.216 56 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 56 E C 0.506 177.124 176.600 0.030 0.000 0.988 56 E CA 0.423 56.836 56.400 0.022 0.000 0.834 56 E CB -0.053 29.653 29.700 0.011 0.000 0.772 56 E HN 0.540 nan 8.360 nan 0.000 0.479 57 E N 0.863 121.091 120.200 0.046 0.000 2.408 57 E HA 0.136 4.486 4.350 -0.000 0.000 0.259 57 E C -0.389 176.235 176.600 0.041 0.000 1.110 57 E CA -0.175 56.256 56.400 0.052 0.000 0.929 57 E CB 0.647 30.402 29.700 0.092 0.000 0.971 57 E HN -0.314 nan 8.360 nan 0.000 0.438 58 S N 1.778 117.486 115.700 0.014 0.000 2.576 58 S HA 0.139 4.609 4.470 -0.000 0.000 0.276 58 S C 0.397 174.976 174.600 -0.035 0.000 1.339 58 S CA -0.667 57.526 58.200 -0.013 0.000 1.039 58 S CB 0.277 63.455 63.200 -0.036 0.000 0.902 58 S HN 0.359 nan 8.310 nan 0.000 0.516 59 L N 4.071 125.267 121.223 -0.045 0.000 2.483 59 L HA 0.237 4.577 4.340 -0.000 0.000 0.276 59 L C -1.542 175.172 176.870 -0.259 0.000 1.213 59 L CA -1.365 53.412 54.840 -0.105 0.000 0.843 59 L CB -0.339 41.720 42.059 -0.001 0.000 1.107 59 L HN 0.448 nan 8.230 nan 0.000 0.487 60 P HA 0.116 nan 4.420 nan 0.000 0.278 60 P C -0.057 176.973 177.300 -0.451 0.000 1.258 60 P CA -0.541 62.172 63.100 -0.645 0.000 0.811 60 P CB 1.351 32.341 31.700 -1.184 0.000 1.063 61 E N 0.173 120.138 120.200 -0.390 0.000 2.122 61 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 61 E C -0.265 176.257 176.600 -0.129 0.000 0.977 61 E CA 0.589 56.815 56.400 -0.290 0.000 0.820 61 E CB 0.004 29.412 29.700 -0.488 0.000 0.770 61 E HN 0.391 nan 8.360 nan 0.000 0.462 62 Y N -0.214 120.002 120.300 -0.139 0.000 2.335 62 Y HA 0.278 4.828 4.550 -0.000 0.000 0.339 62 Y C -0.728 175.061 175.900 -0.184 0.000 0.987 62 Y CA -1.023 57.045 58.100 -0.054 0.000 1.140 62 Y CB 0.367 38.809 38.460 -0.030 0.000 1.173 62 Y HN -0.080 nan 8.280 nan 0.000 0.486 63 F N 4.587 124.599 119.950 0.103 0.000 2.351 63 F HA 0.254 4.781 4.527 -0.000 0.000 0.362 63 F C -0.108 175.879 175.800 0.310 0.000 1.131 63 F CA -0.669 57.405 58.000 0.124 0.000 1.187 63 F CB 0.149 39.125 39.000 -0.040 0.000 1.434 63 F HN 0.495 nan 8.300 nan 0.000 0.553 64 D N -1.628 119.032 120.400 0.433 0.000 2.687 64 D HA 0.231 4.871 4.640 -0.000 0.000 0.264 64 D C 1.058 177.555 176.300 0.328 0.000 1.091 64 D CA -0.629 53.564 54.000 0.321 0.000 1.123 64 D CB 0.241 41.147 40.800 0.177 0.000 1.407 64 D HN 0.185 nan 8.370 nan 0.000 0.591 65 T N -3.331 111.326 114.554 0.172 0.000 2.915 65 T HA -0.051 4.299 4.350 -0.000 0.000 0.269 65 T C 1.898 176.699 174.700 0.168 0.000 1.071 65 T CA 1.110 63.275 62.100 0.109 0.000 1.132 65 T CB -0.707 68.170 68.868 0.015 0.000 0.878 65 T HN 0.520 nan 8.240 nan 0.000 0.479 66 A N 0.531 123.458 122.820 0.177 0.000 1.978 66 A HA -0.042 4.278 4.320 -0.000 0.000 0.220 66 A C 2.137 179.886 177.584 0.275 0.000 1.170 66 A CA 1.527 53.677 52.037 0.187 0.000 0.636 66 A CB -1.141 17.948 19.000 0.149 0.000 0.810 66 A HN 0.618 nan 8.150 nan 0.000 0.448 67 Y N -0.338 120.074 120.300 0.186 0.000 2.220 67 Y HA -0.063 4.487 4.550 -0.000 0.000 0.291 67 Y C 1.917 178.014 175.900 0.328 0.000 1.129 67 Y CA 1.300 59.519 58.100 0.199 0.000 1.161 67 Y CB -0.446 38.070 38.460 0.094 0.000 0.997 67 Y HN 0.214 nan 8.280 nan 0.000 0.522 68 L N -0.362 121.037 121.223 0.294 0.000 2.042 68 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 68 L C 2.481 179.512 176.870 0.268 0.000 1.076 68 L CA 1.979 56.941 54.840 0.204 0.000 0.749 68 L CB -1.091 41.041 42.059 0.121 0.000 0.893 68 L HN 0.395 nan 8.230 nan 0.000 0.432 69 C N -1.670 117.828 119.300 0.329 0.000 2.440 69 C HA -0.163 4.297 4.460 -0.000 0.000 0.278 69 C C 2.700 177.825 174.990 0.224 0.000 1.295 69 C CA 0.874 60.107 59.018 0.358 0.000 1.738 69 C CB -1.279 26.621 27.740 0.268 0.000 1.987 69 C HN 0.732 nan 8.230 nan 0.000 0.492 70 H N 0.737 119.857 119.070 0.084 0.000 2.353 70 H HA -0.058 4.498 4.556 -0.000 0.000 0.300 70 H C 1.928 177.237 175.328 -0.030 0.000 1.090 70 H CA 1.766 57.836 56.048 0.037 0.000 1.327 70 H CB -0.231 29.565 29.762 0.057 0.000 1.383 70 H HN 0.428 nan 8.280 nan 0.000 0.508 71 I N -0.155 120.341 120.570 -0.124 0.000 2.113 71 I HA -0.334 3.836 4.170 -0.000 0.000 0.238 71 I C 2.595 178.632 176.117 -0.133 0.000 1.070 71 I CA 1.715 62.905 61.300 -0.184 0.000 1.332 71 I CB -0.622 37.276 38.000 -0.169 0.000 1.044 71 I HN 0.477 nan 8.210 nan 0.000 0.402 72 H N 1.005 119.966 119.070 -0.182 0.000 2.352 72 H HA -0.231 4.325 4.556 -0.000 0.000 0.299 72 H C 2.195 177.522 175.328 -0.001 0.000 1.097 72 H CA 1.891 57.844 56.048 -0.159 0.000 1.311 72 H CB -0.025 29.322 29.762 -0.692 0.000 1.377 72 H HN 0.367 nan 8.280 nan 0.000 0.504 73 Q N 0.178 120.038 119.800 0.100 0.000 2.124 73 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 73 Q C 2.038 177.987 176.000 -0.086 0.000 0.977 73 Q CA 1.194 57.036 55.803 0.064 0.000 0.850 73 Q CB 0.173 28.945 28.738 0.056 0.000 0.901 73 Q HN 0.556 nan 8.270 nan 0.000 0.429 74 Q N -0.062 119.605 119.800 -0.223 0.000 2.187 74 Q HA 0.006 4.346 4.340 -0.000 0.000 0.199 74 Q C 2.289 178.125 176.000 -0.272 0.000 0.957 74 Q CA 0.541 56.188 55.803 -0.261 0.000 0.857 74 Q CB 0.002 28.525 28.738 -0.358 0.000 0.929 74 Q HN 0.411 nan 8.270 nan 0.000 0.453 75 L N -1.088 119.922 121.223 -0.356 0.000 2.072 75 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 75 L C 1.140 177.536 176.870 -0.790 0.000 1.079 75 L CA 1.033 55.493 54.840 -0.633 0.000 0.752 75 L CB -0.134 41.389 42.059 -0.893 0.000 0.906 75 L HN 0.097 nan 8.230 nan 0.000 0.436 76 F N -0.463 119.299 119.950 -0.313 0.000 2.668 76 F HA 0.112 4.639 4.527 -0.000 0.000 0.301 76 F C 1.904 177.541 175.800 -0.272 0.000 1.106 76 F CA -0.451 57.349 58.000 -0.334 0.000 1.289 76 F CB -0.159 38.614 39.000 -0.378 0.000 1.006 76 F HN -0.025 nan 8.300 nan 0.000 0.535 77 K N -0.273 120.074 120.400 -0.089 0.000 2.152 77 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 77 K C 0.714 177.262 176.600 -0.087 0.000 1.048 77 K CA 1.704 57.954 56.287 -0.061 0.000 0.933 77 K CB -0.207 32.261 32.500 -0.054 0.000 0.721 77 K HN 0.172 nan 8.250 nan 0.000 0.447 78 N N 0.118 118.748 118.700 -0.116 0.000 2.236 78 N HA 0.052 4.792 4.740 -0.000 0.000 0.196 78 N C 0.363 175.720 175.510 -0.256 0.000 1.114 78 N CA 0.497 53.487 53.050 -0.100 0.000 0.859 78 N CB 1.090 39.574 38.487 -0.005 0.000 0.982 78 N HN 0.290 nan 8.380 nan 0.000 0.493 79 T N -0.842 113.480 114.554 -0.386 0.000 3.151 79 T HA 0.291 4.641 4.350 -0.000 0.000 0.239 79 T C 0.302 174.529 174.700 -0.788 0.000 0.979 79 T CA 0.288 61.940 62.100 -0.746 0.000 1.194 79 T CB 0.369 68.816 68.868 -0.702 0.000 0.982 79 T HN -0.055 nan 8.240 nan 0.000 0.428 80 F N 1.459 121.196 119.950 -0.356 0.000 2.492 80 F HA 0.453 4.980 4.527 -0.000 0.000 0.327 80 F C 1.325 176.827 175.800 -0.497 0.000 1.079 80 F CA -1.005 56.615 58.000 -0.634 0.000 0.967 80 F CB 1.775 39.859 39.000 -1.527 0.000 1.169 80 F HN -0.031 nan 8.300 nan 0.000 0.472 81 E N 1.761 121.857 120.200 -0.173 0.000 2.208 81 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 81 E C 0.836 177.310 176.600 -0.209 0.000 0.988 81 E CA 0.811 57.198 56.400 -0.022 0.000 0.828 81 E CB 0.057 29.917 29.700 0.266 0.000 0.763 81 E HN 0.652 nan 8.360 nan 0.000 0.478 82 W N -0.357 120.589 121.300 -0.589 0.000 3.269 82 W HA 0.592 5.252 4.660 -0.000 0.000 0.413 82 W C 0.991 177.467 176.519 -0.072 0.000 1.057 82 W CA -0.001 56.722 57.345 -1.036 0.000 1.953 82 W CB -0.563 27.887 29.460 -1.683 0.000 1.053 82 W HN -0.094 nan 8.180 nan 0.000 0.753 83 A N 2.153 124.983 122.820 0.017 0.000 1.903 83 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 83 A C 2.139 180.040 177.584 0.528 0.000 1.191 83 A CA 2.300 54.451 52.037 0.189 0.000 0.638 83 A CB -1.255 17.811 19.000 0.110 0.000 0.823 83 A HN 0.437 nan 8.150 nan 0.000 0.451 84 G N -2.509 106.595 108.800 0.506 0.000 3.609 84 G HA2 0.440 4.400 3.960 -0.000 0.000 0.280 84 G HA3 0.440 4.400 3.960 -0.000 0.000 0.280 84 G C -0.240 174.859 174.900 0.331 0.000 1.155 84 G CA -0.336 44.995 45.100 0.384 0.000 0.876 84 G HN 0.404 nan 8.290 nan 0.000 0.535 85 Y N -0.137 120.336 120.300 0.289 0.000 2.377 85 Y HA 0.501 5.051 4.550 -0.000 0.000 0.339 85 Y C 0.487 176.428 175.900 0.069 0.000 1.011 85 Y CA -1.071 57.128 58.100 0.165 0.000 1.093 85 Y CB 1.923 40.449 38.460 0.110 0.000 1.201 85 Y HN -0.149 nan 8.280 nan 0.000 0.455 86 L N 3.893 125.118 121.223 0.004 0.000 2.371 86 L HA 0.318 4.658 4.340 -0.000 0.000 0.272 86 L C 1.595 178.372 176.870 -0.155 0.000 1.124 86 L CA -0.335 54.370 54.840 -0.225 0.000 0.816 86 L CB 0.981 42.947 42.059 -0.156 0.000 1.129 86 L HN 0.745 nan 8.230 nan 0.000 0.448 87 R N 1.994 122.389 120.500 -0.175 0.000 2.189 87 R HA -0.145 4.195 4.340 -0.000 0.000 0.223 87 R C 1.650 177.904 176.300 -0.076 0.000 1.092 87 R CA 1.352 57.354 56.100 -0.163 0.000 0.989 87 R CB -0.479 29.687 30.300 -0.224 0.000 0.876 87 R HN 0.838 nan 8.270 nan 0.000 0.457 88 H N 0.327 119.338 119.070 -0.097 0.000 2.547 88 H HA 0.145 4.701 4.556 -0.000 0.000 0.272 88 H C 0.149 175.463 175.328 -0.024 0.000 0.989 88 H CA -0.024 55.986 56.048 -0.063 0.000 1.214 88 H CB 0.125 29.842 29.762 -0.075 0.000 1.389 88 H HN 0.094 nan 8.280 nan 0.000 0.577 89 I N 3.626 123.902 120.570 -0.491 0.000 2.315 89 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 89 I C -2.160 173.908 176.117 -0.081 0.000 1.006 89 I CA -2.582 58.556 61.300 -0.269 0.000 1.265 89 I CB 1.081 38.914 38.000 -0.278 0.000 1.387 89 I HN -0.079 nan 8.210 nan 0.000 0.475 90 P HA -0.058 nan 4.420 nan 0.000 0.263 90 P C -0.839 176.446 177.300 -0.025 0.000 1.168 90 P CA 0.486 63.558 63.100 -0.046 0.000 0.759 90 P CB 0.180 31.845 31.700 -0.059 0.000 0.782 91 F N 2.760 122.554 119.950 -0.261 0.000 2.493 91 F HA 0.403 4.930 4.527 -0.000 0.000 0.329 91 F C -0.369 175.191 175.800 -0.400 0.000 1.126 91 F CA -0.260 57.520 58.000 -0.366 0.000 0.937 91 F CB 1.367 40.058 39.000 -0.514 0.000 1.146 91 F HN 0.071 nan 8.300 nan 0.000 0.442 92 T N 6.777 120.685 114.554 -1.076 0.000 2.767 92 T HA 0.428 4.778 4.350 -0.000 0.000 0.284 92 T C -0.386 173.683 174.700 -1.051 0.000 0.973 92 T CA -0.090 61.551 62.100 -0.764 0.000 0.996 92 T CB 0.409 69.008 68.868 -0.447 0.000 0.927 92 T HN 0.320 nan 8.240 nan 0.000 0.456 93 F N 0.816 120.509 119.950 -0.429 0.000 2.362 93 F HA 0.476 5.003 4.527 -0.000 0.000 0.311 93 F C 1.804 177.521 175.800 -0.138 0.000 1.161 93 F CA -0.905 57.004 58.000 -0.153 0.000 1.085 93 F CB 0.432 39.440 39.000 0.013 0.000 1.311 93 F HN 0.643 nan 8.300 nan 0.000 0.524 94 A N 0.372 123.305 122.820 0.189 0.000 2.019 94 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 94 A C 1.677 179.301 177.584 0.066 0.000 1.164 94 A CA 1.832 53.923 52.037 0.090 0.000 0.644 94 A CB -1.005 18.058 19.000 0.105 0.000 0.805 94 A HN 0.805 nan 8.150 nan 0.000 0.449 95 D N -2.330 118.124 120.400 0.090 0.000 2.363 95 D HA 0.248 4.888 4.640 -0.000 0.000 0.226 95 D C 1.228 177.519 176.300 -0.015 0.000 1.020 95 D CA 1.194 55.209 54.000 0.026 0.000 0.892 95 D CB -0.420 40.380 40.800 0.000 0.000 0.900 95 D HN 0.760 nan 8.370 nan 0.000 0.531 96 G N -0.205 108.585 108.800 -0.017 0.000 2.254 96 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.225 96 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.225 96 G C 0.548 175.377 174.900 -0.119 0.000 1.003 96 G CA 0.337 45.397 45.100 -0.067 0.000 0.622 96 G HN 0.795 nan 8.290 nan 0.000 0.507 97 T N -0.200 114.264 114.554 -0.149 0.000 2.899 97 T HA 0.561 4.911 4.350 -0.000 0.000 0.295 97 T C -0.003 174.597 174.700 -0.168 0.000 1.033 97 T CA 0.692 62.603 62.100 -0.314 0.000 1.084 97 T CB 1.978 70.517 68.868 -0.547 0.000 0.979 97 T HN 0.362 nan 8.240 nan 0.000 0.532 98 T N 2.023 116.427 114.554 -0.250 0.000 2.792 98 T HA 0.672 5.022 4.350 -0.000 0.000 0.280 98 T C -0.044 174.606 174.700 -0.083 0.000 0.990 98 T CA -0.556 61.458 62.100 -0.144 0.000 0.960 98 T CB 1.190 69.967 68.868 -0.151 0.000 0.939 98 T HN 1.026 nan 8.240 nan 0.000 0.439 99 A N 2.406 125.138 122.820 -0.148 0.000 2.311 99 A HA 1.040 5.360 4.320 -0.000 0.000 0.334 99 A C -0.156 177.263 177.584 -0.274 0.000 1.139 99 A CA -0.549 51.285 52.037 -0.339 0.000 0.830 99 A CB 1.056 19.422 19.000 -1.056 0.000 1.234 99 A HN 1.182 nan 8.150 nan 0.000 0.483 106 R N -0.113 120.421 120.500 0.057 0.000 2.887 106 R HA -0.113 4.227 4.340 -0.000 0.000 0.270 106 R C 0.003 176.343 176.300 0.067 0.000 1.066 106 R CA 0.458 56.618 56.100 0.101 0.000 0.682 106 R CB -2.372 28.000 30.300 0.120 0.000 1.409 106 R HN 0.784 nan 8.270 nan 0.000 0.370 107 T N -0.524 114.040 114.554 0.017 0.000 2.732 107 T HA -0.057 4.293 4.350 -0.000 0.000 0.261 107 T C 2.003 176.642 174.700 -0.101 0.000 1.040 107 T CA 1.775 63.855 62.100 -0.033 0.000 1.145 107 T CB -0.124 68.715 68.868 -0.049 0.000 0.866 107 T HN 0.643 nan 8.240 nan 0.000 0.427 108 G N 0.012 108.707 108.800 -0.175 0.000 2.503 108 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.221 108 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.221 108 G C 0.553 175.023 174.900 -0.716 0.000 1.131 108 G CA 0.552 45.371 45.100 -0.469 0.000 0.756 108 G HN 0.615 nan 8.290 nan 0.000 0.572 109 W N 1.593 122.884 121.300 -0.015 0.000 2.410 109 W HA 0.442 5.102 4.660 -0.000 0.000 0.400 109 W C 0.179 176.685 176.519 -0.022 0.000 0.777 109 W CA -1.102 56.234 57.345 -0.015 0.000 2.632 109 W CB 0.497 29.953 29.460 -0.007 0.000 1.504 109 W HN -0.212 nan 8.180 nan 0.000 0.757 110 K N 1.906 122.332 120.400 0.045 0.000 2.524 110 K HA -0.070 4.250 4.320 -0.000 0.000 0.279 110 K C 0.091 176.729 176.600 0.064 0.000 0.993 110 K CA 0.347 56.658 56.287 0.040 0.000 1.030 110 K CB 0.539 33.023 32.500 -0.026 0.000 0.891 110 K HN 0.073 nan 8.250 nan 0.000 0.488 111 N N 1.643 120.373 118.700 0.049 0.000 2.439 111 N HA 0.105 4.845 4.740 -0.000 0.000 0.249 111 N C 0.586 176.036 175.510 -0.098 0.000 1.003 111 N CA -0.004 53.061 53.050 0.025 0.000 0.942 111 N CB 1.401 39.935 38.487 0.077 0.000 1.115 111 N HN 0.550 nan 8.380 nan 0.000 0.505 112 A N 3.821 126.459 122.820 -0.302 0.000 1.940 112 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 112 A C 0.862 178.148 177.584 -0.497 0.000 1.176 112 A CA 1.344 53.057 52.037 -0.540 0.000 0.631 112 A CB -0.477 17.951 19.000 -0.954 0.000 0.814 112 A HN 0.647 nan 8.150 nan 0.000 0.446 113 F N -0.469 119.494 119.950 0.023 0.000 2.713 113 F HA 0.602 5.129 4.527 -0.000 0.000 0.294 113 F C 0.845 176.652 175.800 0.010 0.000 1.152 113 F CA -0.072 57.936 58.000 0.014 0.000 1.385 113 F CB -0.367 38.641 39.000 0.013 0.000 0.981 113 F HN 0.239 nan 8.300 nan 0.000 0.514 114 A N -0.001 122.878 122.820 0.098 0.000 2.384 114 A HA 0.727 5.047 4.320 -0.000 0.000 0.312 114 A C -0.086 177.517 177.584 0.030 0.000 1.113 114 A CA -0.781 51.296 52.037 0.068 0.000 0.779 114 A CB 0.945 19.978 19.000 0.056 0.000 1.307 114 A HN 0.151 nan 8.150 nan 0.000 0.436 115 I N 1.061 121.643 120.570 0.019 0.000 2.993 115 I HA 0.048 4.218 4.170 -0.000 0.000 0.286 115 I C 1.888 177.998 176.117 -0.011 0.000 1.215 115 I CA 0.705 62.004 61.300 -0.001 0.000 1.393 115 I CB 0.823 38.815 38.000 -0.014 0.000 1.371 115 I HN 0.883 nan 8.210 nan 0.000 0.602 116 G N 3.559 112.348 108.800 -0.019 0.000 2.446 116 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 116 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 116 G C -0.020 174.867 174.900 -0.022 0.000 1.168 116 G CA 1.385 46.476 45.100 -0.014 0.000 0.771 116 G HN 0.868 nan 8.290 nan 0.000 0.551 117 D N -3.778 116.590 120.400 -0.054 0.000 2.713 117 D HA 0.301 4.941 4.640 -0.000 0.000 0.306 117 D C 0.304 176.552 176.300 -0.088 0.000 1.299 117 D CA -0.689 53.274 54.000 -0.060 0.000 0.823 117 D CB 0.295 41.063 40.800 -0.054 0.000 1.353 117 D HN -0.110 nan 8.370 nan 0.000 0.447 118 E N -0.379 119.776 120.200 -0.075 0.000 2.204 118 E HA 0.026 4.376 4.350 -0.000 0.000 0.194 118 E C 1.492 178.024 176.600 -0.112 0.000 0.989 118 E CA 0.940 57.295 56.400 -0.075 0.000 0.824 118 E CB -0.068 29.601 29.700 -0.052 0.000 0.756 118 E HN 0.460 nan 8.360 nan 0.000 0.477 119 I N 0.302 120.772 120.570 -0.166 0.000 2.193 119 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 119 I C 2.269 178.217 176.117 -0.281 0.000 1.084 119 I CA 1.121 62.284 61.300 -0.228 0.000 1.365 119 I CB -0.396 37.432 38.000 -0.288 0.000 1.064 119 I HN 0.153 nan 8.210 nan 0.000 0.410 120 Q N 0.609 120.186 119.800 -0.372 0.000 2.077 120 Q HA -0.293 4.047 4.340 -0.000 0.000 0.206 120 Q C 2.167 178.076 176.000 -0.152 0.000 0.989 120 Q CA 1.993 57.622 55.803 -0.290 0.000 0.853 120 Q CB -0.165 28.420 28.738 -0.255 0.000 0.907 120 Q HN 0.426 nan 8.270 nan 0.000 0.418 121 E N -0.617 119.512 120.200 -0.118 0.000 2.118 121 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 121 E C 1.902 178.463 176.600 -0.065 0.000 0.992 121 E CA 1.105 57.462 56.400 -0.071 0.000 0.804 121 E CB -0.152 29.516 29.700 -0.053 0.000 0.741 121 E HN 0.452 nan 8.360 nan 0.000 0.458 122 G N 0.911 109.661 108.800 -0.083 0.000 2.414 122 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.215 122 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.215 122 G C 1.560 176.420 174.900 -0.067 0.000 1.188 122 G CA 0.495 45.554 45.100 -0.069 0.000 0.783 122 G HN 0.175 nan 8.290 nan 0.000 0.537 123 L N -0.078 121.087 121.223 -0.097 0.000 2.093 123 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 123 L C 3.094 179.937 176.870 -0.045 0.000 1.085 123 L CA 1.017 55.807 54.840 -0.084 0.000 0.755 123 L CB -0.435 41.553 42.059 -0.120 0.000 0.904 123 L HN 0.276 nan 8.230 nan 0.000 0.435 124 Q N -0.480 119.291 119.800 -0.048 0.000 2.167 124 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 124 Q C 2.294 178.289 176.000 -0.009 0.000 0.970 124 Q CA 1.162 56.950 55.803 -0.025 0.000 0.855 124 Q CB -0.060 28.660 28.738 -0.030 0.000 0.911 124 Q HN 0.361 nan 8.270 nan 0.000 0.438 125 R N 0.385 120.878 120.500 -0.012 0.000 2.066 125 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 125 R C 2.200 178.512 176.300 0.021 0.000 1.131 125 R CA 0.864 56.965 56.100 0.002 0.000 0.955 125 R CB -0.224 30.074 30.300 -0.003 0.000 0.851 125 R HN 0.207 nan 8.270 nan 0.000 0.432 126 L N 1.524 122.760 121.223 0.021 0.000 2.012 126 L HA -0.200 4.139 4.340 -0.000 0.000 0.210 126 L C 1.247 178.165 176.870 0.080 0.000 1.073 126 L CA 2.052 56.923 54.840 0.052 0.000 0.748 126 L CB -0.701 41.374 42.059 0.027 0.000 0.891 126 L HN 0.162 nan 8.230 nan 0.000 0.431 127 D N -0.830 119.607 120.400 0.062 0.000 2.092 127 D HA -0.244 4.396 4.640 -0.000 0.000 0.193 127 D C 2.164 178.502 176.300 0.063 0.000 0.994 127 D CA 1.550 55.596 54.000 0.077 0.000 0.828 127 D CB -0.161 40.665 40.800 0.043 0.000 0.963 127 D HN 0.426 nan 8.370 nan 0.000 0.450 128 Q N 0.072 119.895 119.800 0.039 0.000 2.119 128 Q HA -0.101 4.239 4.340 -0.000 0.000 0.201 128 Q C 2.010 178.034 176.000 0.040 0.000 0.972 128 Q CA 2.299 58.119 55.803 0.029 0.000 0.847 128 Q CB -0.540 28.208 28.738 0.017 0.000 0.903 128 Q HN 0.438 nan 8.270 nan 0.000 0.433 129 T N -1.925 112.660 114.554 0.051 0.000 2.896 129 T HA -0.031 4.319 4.350 -0.000 0.000 0.263 129 T C 1.887 176.631 174.700 0.074 0.000 1.050 129 T CA 0.936 63.070 62.100 0.056 0.000 1.140 129 T CB -0.441 68.460 68.868 0.055 0.000 0.877 129 T HN 0.255 nan 8.240 nan 0.000 0.457 130 L N 1.036 122.320 121.223 0.100 0.000 2.079 130 L HA -0.031 4.309 4.340 -0.000 0.000 0.210 130 L C 3.309 180.243 176.870 0.107 0.000 1.081 130 L CA 1.290 56.204 54.840 0.122 0.000 0.752 130 L CB -0.747 41.424 42.059 0.186 0.000 0.896 130 L HN 0.414 nan 8.230 nan 0.000 0.433 131 A N -0.016 122.856 122.820 0.086 0.000 1.877 131 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 131 A C 2.104 179.722 177.584 0.057 0.000 1.186 131 A CA 1.694 53.769 52.037 0.064 0.000 0.620 131 A CB -0.452 18.563 19.000 0.025 0.000 0.822 131 A HN 0.436 nan 8.150 nan 0.000 0.443 132 E N -0.431 119.798 120.200 0.049 0.000 2.347 132 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 132 E C 0.761 177.390 176.600 0.048 0.000 1.008 132 E CA 0.814 57.239 56.400 0.042 0.000 0.852 132 E CB 0.019 29.739 29.700 0.034 0.000 0.783 132 E HN 0.534 nan 8.360 nan 0.000 0.505 133 K N 0.757 121.193 120.400 0.059 0.000 2.593 133 K HA 0.133 4.453 4.320 -0.000 0.000 0.208 133 K C -0.455 176.189 176.600 0.073 0.000 1.051 133 K CA -0.245 56.080 56.287 0.064 0.000 1.111 133 K CB 0.515 33.054 32.500 0.065 0.000 0.849 133 K HN -0.038 nan 8.250 nan 0.000 0.479 134 N N 2.834 121.578 118.700 0.073 0.000 2.698 134 N HA -0.212 4.528 4.740 -0.000 0.000 0.258 134 N C -0.832 174.723 175.510 0.075 0.000 0.978 134 N CA 0.830 53.927 53.050 0.079 0.000 0.777 134 N CB -1.366 37.161 38.487 0.067 0.000 0.907 134 N HN 0.385 nan 8.380 nan 0.000 0.543 135 N N -0.709 118.037 118.700 0.076 0.000 2.708 135 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 135 N C -0.056 175.488 175.510 0.056 0.000 1.097 135 N CA 1.218 54.281 53.050 0.023 0.000 0.710 135 N CB -1.476 36.976 38.487 -0.058 0.000 1.032 135 N HN 0.718 nan 8.380 nan 0.000 0.551 136 L N -2.627 118.666 121.223 0.117 0.000 3.601 136 L HA -0.341 3.999 4.340 -0.000 0.000 0.469 136 L C 1.386 178.392 176.870 0.228 0.000 1.294 136 L CA 0.843 55.807 54.840 0.207 0.000 0.829 136 L CB -1.742 40.508 42.059 0.318 0.000 1.628 136 L HN 0.427 nan 8.230 nan 0.000 0.868 137 Q N 0.935 120.813 119.800 0.131 0.000 2.178 137 Q HA 0.115 4.455 4.340 -0.000 0.000 0.195 137 Q C 1.734 177.786 176.000 0.087 0.000 0.960 137 Q CA 1.115 56.968 55.803 0.084 0.000 0.843 137 Q CB 0.264 29.029 28.738 0.046 0.000 0.927 137 Q HN 0.623 nan 8.270 nan 0.000 0.487 138 G N 0.943 109.794 108.800 0.085 0.000 3.709 138 G HA2 0.366 4.326 3.960 -0.000 0.000 0.272 138 G HA3 0.366 4.326 3.960 -0.000 0.000 0.272 138 G C -0.544 174.417 174.900 0.103 0.000 1.259 138 G CA -0.103 45.041 45.100 0.073 0.000 1.512 138 G HN 0.068 nan 8.290 nan 0.000 0.625 139 L N 0.088 121.412 121.223 0.169 0.000 2.301 139 L HA 0.582 4.922 4.340 -0.000 0.000 0.264 139 L C 0.819 177.846 176.870 0.262 0.000 1.016 139 L CA -1.175 53.779 54.840 0.191 0.000 0.821 139 L CB 2.142 44.328 42.059 0.210 0.000 1.346 139 L HN 0.172 nan 8.230 nan 0.000 0.429 140 T N -2.891 111.767 114.554 0.172 0.000 2.816 140 T HA 0.275 4.625 4.350 -0.000 0.000 0.282 140 T C 1.081 175.806 174.700 0.040 0.000 0.993 140 T CA -0.491 61.717 62.100 0.180 0.000 0.994 140 T CB 1.312 70.243 68.868 0.105 0.000 1.025 140 T HN 0.549 nan 8.240 nan 0.000 0.529 141 R N 0.460 120.980 120.500 0.033 0.000 2.080 141 R HA -0.124 4.216 4.340 -0.000 0.000 0.236 141 R C 2.509 178.800 176.300 -0.014 0.000 1.137 141 R CA 2.153 58.168 56.100 -0.142 0.000 0.943 141 R CB -0.390 29.941 30.300 0.051 0.000 0.846 141 R HN 0.808 nan 8.270 nan 0.000 0.431 142 E N 0.279 120.493 120.200 0.023 0.000 2.058 142 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 142 E C 1.986 178.591 176.600 0.009 0.000 0.997 142 E CA 1.435 57.847 56.400 0.020 0.000 0.801 142 E CB -0.076 29.636 29.700 0.020 0.000 0.746 142 E HN 0.459 nan 8.360 nan 0.000 0.450 143 E N 0.169 120.383 120.200 0.023 0.000 2.077 143 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 143 E C 1.872 178.489 176.600 0.029 0.000 0.989 143 E CA 1.007 57.423 56.400 0.026 0.000 0.800 143 E CB -0.212 29.519 29.700 0.052 0.000 0.746 143 E HN 0.195 nan 8.360 nan 0.000 0.452 144 F N 2.322 122.200 119.950 -0.120 0.000 2.075 144 F HA -0.188 4.339 4.527 -0.000 0.000 0.297 144 F C 1.867 177.628 175.800 -0.065 0.000 1.113 144 F CA 1.401 59.327 58.000 -0.123 0.000 1.218 144 F CB -0.190 38.604 39.000 -0.342 0.000 0.984 144 F HN -0.102 nan 8.300 nan 0.000 0.472 145 N N 0.070 118.734 118.700 -0.060 0.000 2.149 145 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 145 N C 2.173 177.511 175.510 -0.287 0.000 1.019 145 N CA 1.464 54.430 53.050 -0.141 0.000 0.857 145 N CB -0.814 37.696 38.487 0.038 0.000 0.997 145 N HN 0.330 nan 8.380 nan 0.000 0.426 146 S N 0.457 116.047 115.700 -0.184 0.000 2.355 146 S HA -0.066 4.404 4.470 -0.000 0.000 0.222 146 S C 1.589 176.077 174.600 -0.187 0.000 1.031 146 S CA 0.886 58.984 58.200 -0.169 0.000 0.993 146 S CB -0.015 63.130 63.200 -0.092 0.000 0.859 146 S HN 0.256 nan 8.310 nan 0.000 0.453 147 E N 0.993 121.087 120.200 -0.176 0.000 2.106 147 E HA -0.027 4.322 4.350 -0.000 0.000 0.192 147 E C 2.254 178.750 176.600 -0.173 0.000 0.984 147 E CA 0.988 57.304 56.400 -0.140 0.000 0.806 147 E CB -0.437 29.206 29.700 -0.096 0.000 0.750 147 E HN 0.544 nan 8.360 nan 0.000 0.458 148 A N 1.259 123.868 122.820 -0.351 0.000 1.898 148 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 148 A C 2.305 179.748 177.584 -0.235 0.000 1.181 148 A CA 0.854 52.739 52.037 -0.254 0.000 0.620 148 A CB -0.599 18.092 19.000 -0.516 0.000 0.819 148 A HN 0.139 nan 8.150 nan 0.000 0.442 149 I N -0.396 119.864 120.570 -0.516 0.000 2.208 149 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 149 I C 2.579 178.580 176.117 -0.193 0.000 1.097 149 I CA 1.585 62.538 61.300 -0.578 0.000 1.363 149 I CB -0.388 37.222 38.000 -0.650 0.000 1.051 149 I HN 0.442 nan 8.210 nan 0.000 0.413 150 E N 0.627 120.748 120.200 -0.132 0.000 2.070 150 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 150 E C 2.351 178.970 176.600 0.031 0.000 1.004 150 E CA 1.428 57.803 56.400 -0.041 0.000 0.805 150 E CB -0.143 29.537 29.700 -0.034 0.000 0.744 150 E HN 0.484 nan 8.360 nan 0.000 0.451 151 L N -0.187 121.092 121.223 0.094 0.000 2.056 151 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 151 L C 2.414 179.444 176.870 0.267 0.000 1.078 151 L CA 0.747 55.720 54.840 0.222 0.000 0.749 151 L CB -0.362 41.926 42.059 0.383 0.000 0.901 151 L HN 0.137 nan 8.230 nan 0.000 0.433 152 F N 1.312 121.255 119.950 -0.012 0.000 2.046 152 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 152 F C 2.487 178.251 175.800 -0.059 0.000 1.123 152 F CA 1.782 59.649 58.000 -0.222 0.000 1.199 152 F CB -0.288 38.437 39.000 -0.459 0.000 0.972 152 F HN 0.100 nan 8.300 nan 0.000 0.474 153 N N 0.026 118.833 118.700 0.178 0.000 2.094 153 N HA -0.229 4.511 4.740 -0.000 0.000 0.191 153 N C 2.149 177.647 175.510 -0.020 0.000 1.023 153 N CA 1.612 54.713 53.050 0.085 0.000 0.857 153 N CB -0.943 37.590 38.487 0.075 0.000 1.013 153 N HN 0.320 nan 8.380 nan 0.000 0.426 154 S N 0.350 116.049 115.700 -0.002 0.000 2.368 154 S HA -0.038 4.432 4.470 -0.000 0.000 0.225 154 S C 1.784 176.354 174.600 -0.051 0.000 1.030 154 S CA 0.528 58.721 58.200 -0.012 0.000 0.999 154 S CB -0.216 62.993 63.200 0.016 0.000 0.844 154 S HN 0.214 nan 8.310 nan 0.000 0.459 155 L N 2.187 123.367 121.223 -0.072 0.000 2.217 155 L HA 0.126 4.466 4.340 -0.000 0.000 0.211 155 L C 1.819 178.561 176.870 -0.213 0.000 1.107 155 L CA 1.560 56.327 54.840 -0.122 0.000 0.783 155 L CB -0.870 41.142 42.059 -0.079 0.000 0.919 155 L HN 0.381 nan 8.230 nan 0.000 0.442 156 N N -1.153 117.358 118.700 -0.315 0.000 2.216 156 N HA -0.164 4.576 4.740 -0.000 0.000 0.183 156 N C 1.396 176.792 175.510 -0.191 0.000 1.017 156 N CA 0.824 53.661 53.050 -0.355 0.000 0.861 156 N CB 0.116 38.346 38.487 -0.430 0.000 0.986 156 N HN 0.564 nan 8.380 nan 0.000 0.428 157 Q N 0.272 120.015 119.800 -0.094 0.000 2.432 157 Q HA 0.014 4.354 4.340 -0.000 0.000 0.205 157 Q C 1.941 177.952 176.000 0.018 0.000 0.945 157 Q CA 0.199 55.996 55.803 -0.010 0.000 0.924 157 Q CB 0.291 29.033 28.738 0.005 0.000 1.016 157 Q HN 0.468 nan 8.270 nan 0.000 0.503 158 L N -0.056 121.149 121.223 -0.031 0.000 2.109 158 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 158 L C 0.458 177.364 176.870 0.059 0.000 1.086 158 L CA 0.685 55.513 54.840 -0.020 0.000 0.760 158 L CB -0.301 41.713 42.059 -0.074 0.000 0.910 158 L HN 0.442 nan 8.230 nan 0.000 0.437 159 H N -1.306 117.713 119.070 -0.085 0.000 2.677 159 H HA -0.092 4.464 4.556 -0.000 0.000 0.321 159 H C -1.602 173.664 175.328 -0.104 0.000 1.171 159 H CA 0.416 56.425 56.048 -0.066 0.000 1.139 159 H CB -0.771 28.953 29.762 -0.063 0.000 1.515 159 H HN 0.331 nan 8.280 nan 0.000 0.423 160 P HA -0.148 nan 4.420 nan 0.000 0.219 160 P C 0.515 177.523 177.300 -0.488 0.000 1.146 160 P CA 1.251 64.165 63.100 -0.309 0.000 0.808 160 P CB 0.073 31.482 31.700 -0.486 0.000 0.779 161 F N -1.281 118.598 119.950 -0.119 0.000 2.470 161 F HA 0.463 4.990 4.527 -0.000 0.000 0.329 161 F C 2.046 177.700 175.800 -0.242 0.000 1.072 161 F CA -1.108 56.760 58.000 -0.221 0.000 0.989 161 F CB 0.594 39.391 39.000 -0.337 0.000 1.193 161 F HN -0.398 nan 8.300 nan 0.000 0.481 162 R N 0.818 121.115 120.500 -0.337 0.000 2.105 162 R HA -0.075 4.265 4.340 -0.000 0.000 0.239 162 R C -0.141 175.927 176.300 -0.387 0.000 1.135 162 R CA 1.739 57.420 56.100 -0.699 0.000 0.967 162 R CB -0.166 29.111 30.300 -1.704 0.000 0.861 162 R HN 0.706 nan 8.270 nan 0.000 0.442 163 E N -3.530 116.607 120.200 -0.104 0.000 2.423 163 E HA 0.460 4.810 4.350 -0.000 0.000 0.280 163 E C -0.612 176.056 176.600 0.113 0.000 1.030 163 E CA 0.035 56.471 56.400 0.060 0.000 0.812 163 E CB 1.422 31.139 29.700 0.028 0.000 1.313 163 E HN 0.170 nan 8.360 nan 0.000 0.456 164 G N 2.364 111.194 108.800 0.051 0.000 2.149 164 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.235 164 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.235 164 G C 0.541 175.549 174.900 0.181 0.000 1.018 164 G CA 0.424 45.522 45.100 -0.004 0.000 0.728 164 G HN 0.437 nan 8.290 nan 0.000 0.508 165 N N 0.570 119.370 118.700 0.168 0.000 2.109 165 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 165 N C 2.568 178.139 175.510 0.102 0.000 1.034 165 N CA 1.610 54.754 53.050 0.157 0.000 0.846 165 N CB -0.583 37.942 38.487 0.063 0.000 1.010 165 N HN 0.544 nan 8.380 nan 0.000 0.425 166 G N 2.099 110.944 108.800 0.076 0.000 2.631 166 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.219 166 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.219 166 G C 1.712 176.653 174.900 0.069 0.000 1.214 166 G CA 1.090 46.227 45.100 0.061 0.000 0.785 166 G HN 0.340 nan 8.290 nan 0.000 0.596 167 R N -0.185 120.378 120.500 0.104 0.000 2.066 167 R HA -0.005 4.335 4.340 -0.000 0.000 0.232 167 R C 3.056 179.399 176.300 0.072 0.000 1.131 167 R CA 1.793 57.935 56.100 0.072 0.000 0.955 167 R CB -0.815 29.515 30.300 0.051 0.000 0.851 167 R HN 0.545 nan 8.270 nan 0.000 0.432 168 T N -1.291 113.323 114.554 0.101 0.000 2.867 168 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 168 T C 1.966 176.757 174.700 0.151 0.000 1.057 168 T CA 1.180 63.332 62.100 0.086 0.000 1.136 168 T CB -0.014 68.875 68.868 0.034 0.000 0.874 168 T HN 0.259 nan 8.240 nan 0.000 0.466 169 Q N 0.459 120.344 119.800 0.141 0.000 2.016 169 Q HA -0.038 4.302 4.340 -0.000 0.000 0.200 169 Q C 2.659 178.828 176.000 0.283 0.000 0.978 169 Q CA 1.171 57.089 55.803 0.191 0.000 0.833 169 Q CB -0.028 28.732 28.738 0.037 0.000 0.895 169 Q HN 0.544 nan 8.270 nan 0.000 0.427 170 R N 0.062 120.591 120.500 0.047 0.000 2.120 170 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 170 R C 2.305 178.659 176.300 0.091 0.000 1.123 170 R CA 1.044 56.986 56.100 -0.263 0.000 0.975 170 R CB -0.251 29.847 30.300 -0.337 0.000 0.866 170 R HN 0.323 nan 8.270 nan 0.000 0.446 171 L N -0.228 121.109 121.223 0.191 0.000 2.131 171 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 171 L C 2.010 179.093 176.870 0.355 0.000 1.087 171 L CA 1.032 56.017 54.840 0.241 0.000 0.767 171 L CB -0.189 41.957 42.059 0.144 0.000 0.917 171 L HN 0.159 nan 8.230 nan 0.000 0.441 172 F N 0.305 120.395 119.950 0.234 0.000 2.091 172 F HA -0.321 4.206 4.527 -0.000 0.000 0.299 172 F C 1.963 177.962 175.800 0.332 0.000 1.103 172 F CA 2.009 60.180 58.000 0.285 0.000 1.228 172 F CB -0.307 38.790 39.000 0.162 0.000 0.984 172 F HN -0.022 nan 8.300 nan 0.000 0.477 173 F N 0.354 120.664 119.950 0.600 0.000 2.416 173 F HA -0.014 4.513 4.527 -0.000 0.000 0.296 173 F C 2.438 178.536 175.800 0.497 0.000 1.099 173 F CA 1.244 59.590 58.000 0.576 0.000 1.427 173 F CB -0.643 38.788 39.000 0.717 0.000 1.079 173 F HN 0.036 nan 8.300 nan 0.000 0.536 174 E N 0.356 120.940 120.200 0.640 0.000 2.110 174 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 174 E C 1.777 178.553 176.600 0.293 0.000 0.988 174 E CA 1.441 58.109 56.400 0.446 0.000 0.804 174 E CB 0.011 29.952 29.700 0.401 0.000 0.745 174 E HN 0.272 nan 8.360 nan 0.000 0.458 175 N N 0.551 119.427 118.700 0.294 0.000 2.171 175 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 175 N C 1.786 177.391 175.510 0.158 0.000 1.021 175 N CA 0.612 53.820 53.050 0.263 0.000 0.854 175 N CB -0.430 38.287 38.487 0.382 0.000 0.994 175 N HN 0.149 nan 8.380 nan 0.000 0.426 176 L N 0.987 122.214 121.223 0.006 0.000 2.042 176 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 176 L C 1.978 178.816 176.870 -0.055 0.000 1.076 176 L CA 1.580 56.166 54.840 -0.424 0.000 0.749 176 L CB -0.741 41.069 42.059 -0.416 0.000 0.893 176 L HN 0.156 nan 8.230 nan 0.000 0.432 177 A N -0.949 121.981 122.820 0.183 0.000 1.898 177 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 177 A C 2.450 179.968 177.584 -0.109 0.000 1.181 177 A CA 1.824 53.882 52.037 0.035 0.000 0.620 177 A CB -0.550 18.584 19.000 0.224 0.000 0.819 177 A HN 0.455 nan 8.150 nan 0.000 0.442 178 K N -0.364 120.031 120.400 -0.009 0.000 2.026 178 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 178 K C 2.116 178.681 176.600 -0.059 0.000 1.048 178 K CA 1.120 57.391 56.287 -0.027 0.000 0.929 178 K CB -0.304 32.214 32.500 0.031 0.000 0.713 178 K HN 0.369 nan 8.250 nan 0.000 0.439 179 A N 0.602 123.397 122.820 -0.041 0.000 2.070 179 A HA -0.081 4.239 4.320 -0.000 0.000 0.220 179 A C 2.014 179.538 177.584 -0.100 0.000 1.159 179 A CA 1.777 53.784 52.037 -0.050 0.000 0.656 179 A CB -0.446 18.541 19.000 -0.021 0.000 0.800 179 A HN 0.438 nan 8.150 nan 0.000 0.453 180 A N -1.991 120.740 122.820 -0.149 0.000 2.275 180 A HA 0.442 4.762 4.320 -0.000 0.000 0.212 180 A C 1.624 179.066 177.584 -0.236 0.000 1.201 180 A CA 1.050 53.002 52.037 -0.142 0.000 0.843 180 A CB -0.710 18.191 19.000 -0.164 0.000 0.873 180 A HN 1.846 nan 8.150 nan 0.000 0.492 181 G N -0.823 107.804 108.800 -0.289 0.000 2.149 181 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.235 181 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.235 181 G C -0.009 174.486 174.900 -0.676 0.000 1.018 181 G CA 0.377 45.227 45.100 -0.416 0.000 0.728 181 G HN 0.703 nan 8.290 nan 0.000 0.508 182 H N -1.053 117.849 119.070 -0.280 0.000 3.048 182 H HA 0.620 5.176 4.556 -0.000 0.000 0.296 182 H C -0.284 174.930 175.328 -0.189 0.000 1.508 182 H CA -0.552 55.330 56.048 -0.275 0.000 1.250 182 H CB 1.130 30.594 29.762 -0.496 0.000 1.896 182 H HN 0.288 nan 8.280 nan 0.000 0.604 183 Q N 0.726 120.540 119.800 0.023 0.000 2.375 183 Q HA 0.537 4.877 4.340 -0.000 0.000 0.271 183 Q C -1.065 174.938 176.000 0.006 0.000 1.074 183 Q CA -0.651 55.154 55.803 0.004 0.000 0.808 183 Q CB 2.706 31.438 28.738 -0.010 0.000 1.327 183 Q HN 0.320 nan 8.270 nan 0.000 0.441 184 L N 3.116 124.323 121.223 -0.025 0.000 2.534 184 L HA 0.341 4.681 4.340 -0.000 0.000 0.259 184 L C -1.122 175.593 176.870 -0.257 0.000 1.108 184 L CA -0.539 54.169 54.840 -0.221 0.000 0.905 184 L CB 1.216 43.167 42.059 -0.180 0.000 1.138 184 L HN 0.532 nan 8.230 nan 0.000 0.475 185 N N 1.932 120.489 118.700 -0.238 0.000 2.739 185 N HA 0.149 4.889 4.740 -0.000 0.000 0.266 185 N C 0.707 176.109 175.510 -0.179 0.000 1.168 185 N CA -0.115 52.857 53.050 -0.129 0.000 1.055 185 N CB 0.166 38.608 38.487 -0.076 0.000 1.393 185 N HN 0.348 nan 8.380 nan 0.000 0.514 186 F N 0.315 120.244 119.950 -0.035 0.000 2.365 186 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 186 F C 2.440 178.229 175.800 -0.018 0.000 1.090 186 F CA 0.511 58.481 58.000 -0.050 0.000 1.408 186 F CB -0.327 38.665 39.000 -0.012 0.000 1.060 186 F HN 0.386 nan 8.300 nan 0.000 0.534 187 S N 0.559 116.351 115.700 0.153 0.000 2.407 187 S HA -0.242 4.228 4.470 -0.000 0.000 0.235 187 S C 1.596 176.230 174.600 0.057 0.000 1.036 187 S CA 1.334 59.589 58.200 0.091 0.000 1.013 187 S CB -1.071 62.166 63.200 0.062 0.000 0.820 187 S HN 0.498 nan 8.310 nan 0.000 0.476 188 L N 1.055 122.294 121.223 0.026 0.000 2.645 188 L HA 0.350 4.690 4.340 -0.000 0.000 0.234 188 L C -0.301 176.572 176.870 0.005 0.000 1.165 188 L CA -0.144 54.702 54.840 0.010 0.000 0.944 188 L CB -0.294 41.755 42.059 -0.017 0.000 1.149 188 L HN 0.265 nan 8.230 nan 0.000 0.446 189 I N 0.752 121.343 120.570 0.034 0.000 2.411 189 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 189 I C 0.695 176.849 176.117 0.062 0.000 1.012 189 I CA -0.281 61.041 61.300 0.037 0.000 1.119 189 I CB 1.564 39.603 38.000 0.065 0.000 1.261 189 I HN 0.069 nan 8.210 nan 0.000 0.448 190 T N 2.709 117.292 114.554 0.047 0.000 2.903 190 T HA 0.162 4.512 4.350 -0.000 0.000 0.314 190 T C 1.249 175.988 174.700 0.065 0.000 1.078 190 T CA -0.394 61.740 62.100 0.056 0.000 1.114 190 T CB 1.219 70.122 68.868 0.058 0.000 0.987 190 T HN 0.523 nan 8.240 nan 0.000 0.548 191 K N 0.558 120.997 120.400 0.066 0.000 2.113 191 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 191 K C 2.266 178.907 176.600 0.069 0.000 1.047 191 K CA 1.766 58.096 56.287 0.071 0.000 0.928 191 K CB -0.144 32.396 32.500 0.067 0.000 0.716 191 K HN 0.766 nan 8.250 nan 0.000 0.446 192 E N 1.242 121.480 120.200 0.064 0.000 2.047 192 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 192 E C 0.908 177.541 176.600 0.055 0.000 0.987 192 E CA 1.008 57.444 56.400 0.061 0.000 0.799 192 E CB 0.071 29.809 29.700 0.063 0.000 0.752 192 E HN 0.115 nan 8.360 nan 0.000 0.449 197 A N 0.020 122.883 122.820 0.072 0.000 1.930 197 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 197 A C 2.208 179.852 177.584 0.101 0.000 1.175 197 A CA 2.501 54.588 52.037 0.084 0.000 0.627 197 A CB -0.397 18.657 19.000 0.091 0.000 0.815 197 A HN 0.496 nan 8.150 nan 0.000 0.443 198 S N -0.397 115.372 115.700 0.116 0.000 2.355 198 S HA -0.119 4.351 4.470 -0.000 0.000 0.222 198 S C 1.907 176.556 174.600 0.083 0.000 1.031 198 S CA 1.440 59.711 58.200 0.118 0.000 0.993 198 S CB -0.408 62.864 63.200 0.118 0.000 0.859 198 S HN 0.341 nan 8.310 nan 0.000 0.453 199 V N 2.110 122.067 119.914 0.072 0.000 2.407 199 V HA -0.198 3.921 4.120 -0.000 0.000 0.248 199 V C 2.591 178.716 176.094 0.052 0.000 1.055 199 V CA 1.624 63.959 62.300 0.059 0.000 1.049 199 V CB -1.219 30.637 31.823 0.054 0.000 0.662 199 V HN 0.528 nan 8.190 nan 0.000 0.455 200 A N -0.108 122.744 122.820 0.054 0.000 1.902 200 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 200 A C 2.376 179.985 177.584 0.043 0.000 1.181 200 A CA 2.162 54.228 52.037 0.047 0.000 0.623 200 A CB -0.609 18.422 19.000 0.051 0.000 0.818 200 A HN 0.361 nan 8.150 nan 0.000 0.443 201 V N -0.396 119.548 119.914 0.051 0.000 2.379 201 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 201 V C 2.983 179.099 176.094 0.036 0.000 1.044 201 V CA 1.757 64.083 62.300 0.043 0.000 1.036 201 V CB -1.152 30.705 31.823 0.057 0.000 0.664 201 V HN 0.588 nan 8.190 nan 0.000 0.453 202 A N -0.772 122.073 122.820 0.042 0.000 2.015 202 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 202 A C 2.252 179.853 177.584 0.029 0.000 1.163 202 A CA 1.871 53.929 52.037 0.035 0.000 0.646 202 A CB -0.208 18.818 19.000 0.043 0.000 0.806 202 A HN 0.642 nan 8.150 nan 0.000 0.448 203 E N -0.729 119.489 120.200 0.029 0.000 2.083 203 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 203 E C 1.388 178.000 176.600 0.020 0.000 0.950 203 E CA 0.313 56.727 56.400 0.024 0.000 0.849 203 E CB 0.002 29.718 29.700 0.027 0.000 0.827 203 E HN 0.500 nan 8.360 nan 0.000 0.465 204 N N -0.081 118.632 118.700 0.021 0.000 2.409 204 N HA -0.024 4.716 4.740 -0.000 0.000 0.179 204 N C 1.035 176.554 175.510 0.014 0.000 1.032 204 N CA 1.163 54.224 53.050 0.017 0.000 0.898 204 N CB 0.706 39.204 38.487 0.019 0.000 0.971 204 N HN 0.409 nan 8.380 nan 0.000 0.441 205 G N 1.460 110.270 108.800 0.016 0.000 2.143 205 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.249 205 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.249 205 G C -0.364 174.543 174.900 0.011 0.000 0.981 205 G CA 0.255 45.362 45.100 0.012 0.000 0.665 205 G HN 0.419 nan 8.290 nan 0.000 0.528 206 D N 0.142 120.552 120.400 0.017 0.000 2.339 206 D HA 0.458 5.098 4.640 -0.000 0.000 0.241 206 D C 1.651 177.962 176.300 0.019 0.000 1.183 206 D CA -0.512 53.499 54.000 0.017 0.000 0.859 206 D CB 0.357 41.171 40.800 0.023 0.000 1.067 206 D HN 0.120 nan 8.370 nan 0.000 0.484 207 L N 2.923 124.151 121.223 0.008 0.000 2.558 207 L HA 0.087 4.427 4.340 -0.000 0.000 0.225 207 L C 1.917 178.795 176.870 0.013 0.000 1.128 207 L CA 0.214 55.053 54.840 -0.002 0.000 0.868 207 L CB -0.037 42.004 42.059 -0.029 0.000 1.006 207 L HN 0.497 nan 8.230 nan 0.000 0.454 208 E N 0.418 120.635 120.200 0.028 0.000 2.051 208 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 208 E C -1.294 175.365 176.600 0.098 0.000 0.991 208 E CA 0.418 56.847 56.400 0.048 0.000 0.799 208 E CB -0.933 28.792 29.700 0.041 0.000 0.748 208 E HN 0.401 nan 8.360 nan 0.000 0.449 212 H N 2.046 121.148 119.070 0.053 0.000 2.319 212 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 212 H C 1.854 177.218 175.328 0.060 0.000 1.092 212 H CA 1.976 58.057 56.048 0.055 0.000 1.302 212 H CB -0.198 29.596 29.762 0.052 0.000 1.373 212 H HN 0.269 nan 8.280 nan 0.000 0.497 213 L N -0.724 120.585 121.223 0.143 0.000 1.990 213 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 213 L C 2.312 179.193 176.870 0.020 0.000 1.072 213 L CA 1.795 56.646 54.840 0.019 0.000 0.755 213 L CB -0.586 41.500 42.059 0.045 0.000 0.889 213 L HN 0.171 nan 8.230 nan 0.000 0.432 214 F N 0.191 120.083 119.950 -0.095 0.000 2.216 214 F HA -0.246 4.281 4.527 -0.000 0.000 0.300 214 F C 2.558 178.320 175.800 -0.064 0.000 1.085 214 F CA 1.347 59.270 58.000 -0.129 0.000 1.326 214 F CB -0.144 38.784 39.000 -0.120 0.000 1.027 214 F HN 0.266 nan 8.300 nan 0.000 0.497 215 E N 0.914 121.222 120.200 0.180 0.000 2.031 215 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 215 E C 1.573 178.218 176.600 0.074 0.000 0.994 215 E CA 1.980 58.452 56.400 0.121 0.000 0.800 215 E CB -0.420 29.352 29.700 0.120 0.000 0.752 215 E HN 0.207 nan 8.360 nan 0.000 0.447 216 D N -0.409 120.043 120.400 0.085 0.000 2.218 216 D HA -0.115 4.525 4.640 -0.000 0.000 0.204 216 D C 1.304 177.575 176.300 -0.048 0.000 0.976 216 D CA 0.712 54.731 54.000 0.030 0.000 0.853 216 D CB 0.031 40.841 40.800 0.017 0.000 0.939 216 D HN 0.280 nan 8.370 nan 0.000 0.481 217 I N -0.191 120.310 120.570 -0.115 0.000 3.783 217 I HA 0.007 4.177 4.170 -0.000 0.000 0.310 217 I C 1.887 177.908 176.117 -0.161 0.000 1.274 217 I CA 0.592 61.765 61.300 -0.212 0.000 1.294 217 I CB -0.427 37.299 38.000 -0.456 0.000 1.051 217 I HN -0.046 nan 8.210 nan 0.000 0.435 218 S N -0.424 115.232 115.700 -0.072 0.000 2.564 218 S HA 0.123 4.593 4.470 -0.000 0.000 0.231 218 S C 0.962 175.575 174.600 0.021 0.000 1.067 218 S CA -0.204 57.992 58.200 -0.007 0.000 0.908 218 S CB -0.182 63.058 63.200 0.068 0.000 0.809 218 S HN 0.302 nan 8.310 nan 0.000 0.491 219 N N 3.911 122.626 118.700 0.025 0.000 2.416 219 N HA 0.302 5.042 4.740 -0.000 0.000 0.265 219 N C -2.135 173.386 175.510 0.018 0.000 1.195 219 N CA -2.022 51.047 53.050 0.032 0.000 0.943 219 N CB 1.186 39.697 38.487 0.041 0.000 1.115 219 N HN 0.028 nan 8.380 nan 0.000 0.481 220 P HA -0.116 nan 4.420 nan 0.000 0.219 220 P C 0.748 178.053 177.300 0.008 0.000 1.146 220 P CA 0.952 64.056 63.100 0.007 0.000 0.808 220 P CB 0.404 32.108 31.700 0.008 0.000 0.779 221 E N -0.206 120.005 120.200 0.019 0.000 2.274 221 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 221 E C 1.559 178.170 176.600 0.018 0.000 0.996 221 E CA 1.201 57.614 56.400 0.022 0.000 0.840 221 E CB -0.313 29.411 29.700 0.041 0.000 0.772 221 E HN 0.165 nan 8.360 nan 0.000 0.491 222 K N -0.719 119.692 120.400 0.018 0.000 2.308 222 K HA 0.191 4.511 4.320 -0.000 0.000 0.197 222 K C 1.927 178.521 176.600 -0.009 0.000 1.049 222 K CA 0.190 56.483 56.287 0.010 0.000 0.991 222 K CB 0.309 32.825 32.500 0.027 0.000 0.836 222 K HN 0.120 nan 8.250 nan 0.000 0.500 223 I N 2.321 122.884 120.570 -0.011 0.000 2.113 223 I HA -0.326 3.844 4.170 -0.000 0.000 0.238 223 I C 2.525 178.633 176.117 -0.014 0.000 1.070 223 I CA 1.477 62.765 61.300 -0.020 0.000 1.332 223 I CB -0.366 37.621 38.000 -0.022 0.000 1.044 223 I HN 0.181 nan 8.210 nan 0.000 0.402 224 R N 1.570 122.062 120.500 -0.012 0.000 2.139 224 R HA -0.190 4.150 4.340 -0.000 0.000 0.243 224 R C 2.052 178.346 176.300 -0.010 0.000 1.145 224 R CA 1.491 57.583 56.100 -0.013 0.000 0.976 224 R CB -0.888 29.404 30.300 -0.015 0.000 0.866 224 R HN 0.372 nan 8.270 nan 0.000 0.449 225 L N 0.720 121.933 121.223 -0.016 0.000 2.044 225 L HA -0.070 4.270 4.340 -0.000 0.000 0.205 225 L C 2.609 179.479 176.870 0.000 0.000 1.075 225 L CA 0.978 55.803 54.840 -0.025 0.000 0.747 225 L CB -0.410 41.614 42.059 -0.059 0.000 0.903 225 L HN 0.143 nan 8.230 nan 0.000 0.435 226 L N -0.310 120.909 121.223 -0.006 0.000 2.093 226 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 226 L C 2.685 179.604 176.870 0.081 0.000 1.085 226 L CA 1.221 56.079 54.840 0.030 0.000 0.755 226 L CB -0.362 41.691 42.059 -0.010 0.000 0.904 226 L HN 0.210 nan 8.230 nan 0.000 0.435 227 K N -0.127 120.297 120.400 0.040 0.000 2.032 227 K HA -0.273 4.047 4.320 -0.000 0.000 0.209 227 K C 2.044 178.678 176.600 0.057 0.000 1.048 227 K CA 1.832 58.140 56.287 0.036 0.000 0.927 227 K CB -0.115 32.388 32.500 0.005 0.000 0.712 227 K HN 0.308 nan 8.250 nan 0.000 0.441 228 E N 0.189 120.421 120.200 0.052 0.000 2.051 228 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 228 E C 0.745 177.414 176.600 0.116 0.000 0.991 228 E CA 0.462 56.900 56.400 0.063 0.000 0.799 228 E CB -0.051 29.672 29.700 0.039 0.000 0.748 228 E HN 0.095 nan 8.360 nan 0.000 0.449 235 N N -0.138 118.486 118.700 -0.126 0.000 2.713 235 N HA -0.242 4.498 4.740 -0.000 0.000 0.251 235 N C 0.388 175.838 175.510 -0.101 0.000 1.117 235 N CA 1.803 54.794 53.050 -0.100 0.000 0.770 235 N CB -1.144 37.289 38.487 -0.089 0.000 1.137 235 N HN 0.765 nan 8.380 nan 0.000 0.566 236 T N -4.482 110.002 114.554 -0.117 0.000 3.081 236 T HA 0.353 4.703 4.350 -0.000 0.000 0.250 236 T C 1.544 176.197 174.700 -0.078 0.000 1.100 236 T CA 0.779 62.816 62.100 -0.106 0.000 1.038 236 T CB 0.276 69.063 68.868 -0.136 0.000 0.962 236 T HN 0.891 nan 8.240 nan 0.000 0.516 237 G N 1.587 110.344 108.800 -0.071 0.000 2.143 237 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.248 237 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.248 237 G C 0.142 175.013 174.900 -0.048 0.000 0.991 237 G CA -0.132 44.937 45.100 -0.052 0.000 0.689 237 G HN 0.604 nan 8.290 nan 0.000 0.522 238 R N -0.440 120.021 120.500 -0.064 0.000 2.691 238 R HA 0.636 4.976 4.340 -0.000 0.000 0.259 238 R C -0.597 175.672 176.300 -0.051 0.000 1.048 238 R CA -0.962 55.103 56.100 -0.057 0.000 1.086 238 R CB 1.095 31.343 30.300 -0.087 0.000 1.166 238 R HN 0.200 nan 8.270 nan 0.000 0.526 239 N N 0.446 119.128 118.700 -0.031 0.000 2.581 239 N HA 0.120 4.860 4.740 -0.000 0.000 0.279 239 N C -0.199 175.313 175.510 0.003 0.000 1.124 239 N CA -0.147 52.894 53.050 -0.015 0.000 0.833 239 N CB 1.280 39.769 38.487 0.002 0.000 1.338 239 N HN 0.207 nan 8.380 nan 0.000 0.533 240 V N 2.628 122.534 119.914 -0.013 0.000 3.506 240 V HA 0.007 4.127 4.120 -0.000 0.000 0.263 240 V C 1.975 178.101 176.094 0.054 0.000 1.203 240 V CA 0.399 62.708 62.300 0.016 0.000 1.133 240 V CB -0.525 31.278 31.823 -0.033 0.000 0.802 240 V HN 0.590 nan 8.190 nan 0.000 0.459 241 N N 1.313 120.036 118.700 0.038 0.000 2.258 241 N HA -0.183 4.557 4.740 -0.000 0.000 0.187 241 N C 1.169 176.714 175.510 0.060 0.000 1.012 241 N CA 1.409 54.487 53.050 0.046 0.000 0.870 241 N CB -0.104 38.404 38.487 0.036 0.000 0.977 241 N HN 0.452 nan 8.380 nan 0.000 0.434 242 D N -0.201 120.238 120.400 0.065 0.000 2.395 242 D HA 0.083 4.723 4.640 -0.000 0.000 0.226 242 D C -0.164 176.186 176.300 0.084 0.000 1.146 242 D CA 0.124 54.165 54.000 0.069 0.000 0.830 242 D CB 0.479 41.316 40.800 0.061 0.000 0.958 242 D HN 0.246 nan 8.370 nan 0.000 0.501 243 R N 0.833 121.396 120.500 0.106 0.000 2.807 243 R HA 0.434 4.774 4.340 -0.000 0.000 0.276 243 R C -2.905 173.474 176.300 0.132 0.000 0.979 243 R CA -1.963 54.222 56.100 0.142 0.000 0.928 243 R CB 1.311 31.764 30.300 0.254 0.000 1.191 243 R HN -0.193 nan 8.270 nan 0.000 0.471 244 P HA 0.195 nan 4.420 nan 0.000 0.276 244 P C -0.527 176.825 177.300 0.087 0.000 1.243 244 P CA -0.186 62.955 63.100 0.068 0.000 0.768 244 P CB 0.875 32.595 31.700 0.034 0.000 0.856 248 A N 3.603 126.413 122.820 -0.016 0.000 2.566 248 A HA 0.290 4.610 4.320 -0.000 0.000 0.245 248 A C 0.393 178.102 177.584 0.209 0.000 1.056 248 A CA 0.472 52.548 52.037 0.065 0.000 0.757 248 A CB -0.074 19.068 19.000 0.237 0.000 0.979 248 A HN 0.770 nan 8.150 nan 0.000 0.508 249 K N 2.023 122.586 120.400 0.272 0.000 2.401 249 K HA 0.092 4.412 4.320 -0.000 0.000 0.278 249 K C -0.086 176.545 176.600 0.051 0.000 1.018 249 K CA 0.129 56.428 56.287 0.019 0.000 0.981 249 K CB 0.361 32.815 32.500 -0.077 0.000 0.933 249 K HN 0.756 nan 8.250 nan 0.000 0.477 250 E N 0.244 120.430 120.200 -0.024 0.000 2.384 250 E HA 0.099 4.449 4.350 -0.000 0.000 0.266 250 E C 1.016 177.570 176.600 -0.075 0.000 1.012 250 E CA 1.146 57.516 56.400 -0.049 0.000 0.901 250 E CB 0.774 30.443 29.700 -0.052 0.000 0.967 250 E HN 0.773 nan 8.360 nan 0.000 0.435 251 G N 2.516 111.253 108.800 -0.104 0.000 2.320 251 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.242 251 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.242 251 G C 0.142 174.958 174.900 -0.140 0.000 1.033 251 G CA 0.043 45.075 45.100 -0.113 0.000 0.620 251 G HN 0.501 nan 8.290 nan 0.000 0.517 252 E N 0.746 120.853 120.200 -0.155 0.000 2.318 252 E HA 0.519 4.869 4.350 -0.000 0.000 0.265 252 E C -0.593 175.798 176.600 -0.349 0.000 1.069 252 E CA 0.077 56.317 56.400 -0.266 0.000 0.893 252 E CB 1.006 30.500 29.700 -0.342 0.000 1.076 252 E HN 0.143 nan 8.360 nan 0.000 0.414 253 T N 2.311 116.615 114.554 -0.417 0.000 2.791 253 T HA 0.360 4.710 4.350 -0.000 0.000 0.288 253 T C -1.016 173.490 174.700 -0.323 0.000 0.999 253 T CA -0.531 61.400 62.100 -0.282 0.000 0.952 253 T CB 0.027 68.801 68.868 -0.157 0.000 0.938 253 T HN 0.227 nan 8.240 nan 0.000 0.444 254 Y N 1.046 121.394 120.300 0.080 0.000 2.457 254 Y HA 0.703 5.253 4.550 -0.000 0.000 0.333 254 Y C 0.904 176.890 175.900 0.144 0.000 1.119 254 Y CA -0.847 57.328 58.100 0.125 0.000 1.143 254 Y CB 1.977 40.548 38.460 0.186 0.000 1.230 254 Y HN 0.463 nan 8.280 nan 0.000 0.469 255 T N 0.646 115.359 114.554 0.264 0.000 3.032 255 T HA 0.712 5.062 4.350 -0.000 0.000 0.312 255 T C -0.415 174.378 174.700 0.155 0.000 1.078 255 T CA 0.013 62.226 62.100 0.189 0.000 1.028 255 T CB 0.913 69.850 68.868 0.117 0.000 1.091 255 T HN 1.084 nan 8.240 nan 0.000 0.457 256 G N 1.984 110.871 108.800 0.144 0.000 2.393 256 G HA2 0.523 4.483 3.960 -0.000 0.000 0.264 256 G HA3 0.523 4.483 3.960 -0.000 0.000 0.264 256 G C -0.402 174.567 174.900 0.115 0.000 1.221 256 G CA 0.105 45.271 45.100 0.109 0.000 0.912 256 G HN 1.049 nan 8.290 nan 0.000 0.483 257 T N -2.133 112.482 114.554 0.101 0.000 2.918 257 T HA 0.596 4.946 4.350 -0.000 0.000 0.283 257 T C -0.723 174.090 174.700 0.187 0.000 1.001 257 T CA -0.413 61.762 62.100 0.125 0.000 1.041 257 T CB 1.804 70.725 68.868 0.087 0.000 1.028 257 T HN 0.775 nan 8.240 nan 0.000 0.511 258 Y N 1.516 121.850 120.300 0.057 0.000 2.327 258 Y HA 0.449 4.999 4.550 -0.000 0.000 0.336 258 Y C 1.148 177.104 175.900 0.094 0.000 1.035 258 Y CA -1.258 56.885 58.100 0.071 0.000 1.165 258 Y CB 0.978 39.455 38.460 0.029 0.000 1.181 258 Y HN 0.622 nan 8.280 nan 0.000 0.494 259 R N 3.752 124.112 120.500 -0.232 0.000 2.432 259 R HA 0.310 4.650 4.340 -0.000 0.000 0.260 259 R C 0.190 176.303 176.300 -0.312 0.000 0.935 259 R CA 0.500 56.515 56.100 -0.141 0.000 1.080 259 R CB -0.055 30.301 30.300 0.093 0.000 1.155 259 R HN 1.040 nan 8.270 nan 0.000 0.531 260 G N 0.005 108.271 108.800 -0.890 0.000 2.592 260 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.684 260 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.684 260 G C -1.071 173.611 174.900 -0.363 0.000 1.291 260 G CA -0.475 44.252 45.100 -0.622 0.000 0.891 260 G HN 0.349 nan 8.290 nan 0.000 0.544 261 A N -1.169 121.624 122.820 -0.046 0.000 2.347 261 A HA 1.149 5.469 4.320 -0.000 0.000 0.301 261 A C 0.689 178.323 177.584 0.083 0.000 1.163 261 A CA 0.416 52.520 52.037 0.112 0.000 0.860 261 A CB 1.502 20.614 19.000 0.187 0.000 1.367 261 A HN 2.627 nan 8.150 nan 0.000 0.461 262 G N -1.958 106.903 108.800 0.101 0.000 2.870 262 G HA2 0.474 4.434 3.960 -0.000 0.000 0.299 262 G HA3 0.474 4.434 3.960 -0.000 0.000 0.299 262 G C 0.291 175.228 174.900 0.062 0.000 1.324 262 G CA -0.399 44.743 45.100 0.069 0.000 0.808 262 G HN 0.573 nan 8.290 nan 0.000 0.535 263 L N -0.436 120.810 121.223 0.038 0.000 1.994 263 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 263 L C 2.768 179.654 176.870 0.027 0.000 1.071 263 L CA 1.592 56.447 54.840 0.026 0.000 0.745 263 L CB -0.146 41.916 42.059 0.005 0.000 0.892 263 L HN 0.638 nan 8.230 nan 0.000 0.431 264 E N -1.208 119.004 120.200 0.020 0.000 2.216 264 E HA 0.138 4.488 4.350 -0.000 0.000 0.192 264 E C 0.722 177.330 176.600 0.013 0.000 0.973 264 E CA 0.418 56.822 56.400 0.007 0.000 0.851 264 E CB 0.453 30.148 29.700 -0.008 0.000 0.804 264 E HN 0.437 nan 8.360 nan 0.000 0.477 265 G N 0.412 109.231 108.800 0.032 0.000 2.682 265 G HA2 0.477 4.437 3.960 -0.000 0.000 0.290 265 G HA3 0.477 4.437 3.960 -0.000 0.000 0.290 265 G C -1.281 173.674 174.900 0.091 0.000 1.425 265 G CA -0.880 44.229 45.100 0.015 0.000 0.807 265 G HN 0.104 nan 8.290 nan 0.000 0.482 266 F N -1.242 118.688 119.950 -0.034 0.000 2.712 266 F HA 0.952 5.479 4.527 -0.000 0.000 0.367 266 F C 0.005 175.769 175.800 -0.059 0.000 1.132 266 F CA -1.376 56.599 58.000 -0.041 0.000 1.066 266 F CB 1.645 40.639 39.000 -0.009 0.000 1.416 266 F HN 0.850 nan 8.300 nan 0.000 0.515 267 A N 1.120 123.990 122.820 0.084 0.000 2.486 267 A HA 0.782 5.102 4.320 -0.000 0.000 0.300 267 A C -1.510 176.151 177.584 0.129 0.000 1.048 267 A CA -0.805 51.230 52.037 -0.004 0.000 0.696 267 A CB 1.267 20.362 19.000 0.158 0.000 1.278 267 A HN 0.839 nan 8.150 nan 0.000 0.405 268 L N 0.590 121.869 121.223 0.093 0.000 2.299 268 L HA 0.639 4.979 4.340 -0.000 0.000 0.268 268 L C -0.155 176.736 176.870 0.036 0.000 1.012 268 L CA -1.125 53.792 54.840 0.128 0.000 0.816 268 L CB 1.658 43.810 42.059 0.154 0.000 1.355 268 L HN 0.802 nan 8.230 nan 0.000 0.457 269 N N -0.218 118.483 118.700 0.002 0.000 2.461 269 N HA 0.448 5.188 4.740 -0.000 0.000 0.284 269 N C -1.727 173.753 175.510 -0.049 0.000 1.049 269 N CA -0.368 52.606 53.050 -0.128 0.000 0.889 269 N CB 1.802 40.204 38.487 -0.143 0.000 1.365 269 N HN 0.275 nan 8.380 nan 0.000 0.499 270 V N 4.731 124.607 119.914 -0.062 0.000 2.305 270 V HA 0.364 4.484 4.120 -0.000 0.000 0.275 270 V C 0.045 176.133 176.094 -0.010 0.000 1.020 270 V CA -0.832 61.476 62.300 0.014 0.000 0.811 270 V CB 0.658 32.538 31.823 0.094 0.000 1.031 270 V HN 0.848 nan 8.190 nan 0.000 0.439 271 K N 3.712 124.105 120.400 -0.012 0.000 3.278 271 K HA -0.261 4.059 4.320 -0.000 0.000 0.270 271 K C 1.199 177.775 176.600 -0.041 0.000 0.955 271 K CA 0.673 56.953 56.287 -0.013 0.000 0.723 271 K CB -1.354 31.154 32.500 0.012 0.000 1.382 271 K HN 1.465 nan 8.250 nan 0.000 0.461 272 G N -1.646 107.097 108.800 -0.095 0.000 2.241 272 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.244 272 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.244 272 G C 0.285 175.052 174.900 -0.220 0.000 0.998 272 G CA 0.308 45.329 45.100 -0.131 0.000 0.621 272 G HN 0.915 nan 8.290 nan 0.000 0.519 273 A N -0.549 122.160 122.820 -0.185 0.000 2.287 273 A HA 0.740 5.060 4.320 -0.000 0.000 0.273 273 A C -0.541 176.837 177.584 -0.344 0.000 1.091 273 A CA -0.174 51.765 52.037 -0.163 0.000 0.817 273 A CB 0.491 19.456 19.000 -0.058 0.000 1.069 273 A HN 0.773 nan 8.150 nan 0.000 0.492 274 Y N 1.003 121.248 120.300 -0.092 0.000 2.464 274 Y HA 0.351 4.901 4.550 -0.000 0.000 0.326 274 Y C -0.208 175.508 175.900 -0.306 0.000 0.969 274 Y CA -0.667 57.322 58.100 -0.184 0.000 1.270 274 Y CB 1.073 39.398 38.460 -0.224 0.000 1.103 274 Y HN 0.322 nan 8.280 nan 0.000 0.491 275 I N 5.445 125.908 120.570 -0.178 0.000 2.325 275 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 275 I C 0.126 176.016 176.117 -0.378 0.000 1.019 275 I CA -0.853 60.258 61.300 -0.316 0.000 1.302 275 I CB 0.596 38.328 38.000 -0.445 0.000 1.401 275 I HN 0.511 nan 8.210 nan 0.000 0.485 276 I N 5.202 125.507 120.570 -0.441 0.000 2.392 276 I HA 0.590 4.760 4.170 -0.000 0.000 0.295 276 I C 0.653 176.436 176.117 -0.558 0.000 0.985 276 I CA -0.231 60.744 61.300 -0.541 0.000 1.221 276 I CB 1.937 39.653 38.000 -0.473 0.000 1.366 276 I HN 0.653 nan 8.210 nan 0.000 0.467 277 G N 4.413 112.601 108.800 -1.020 0.000 2.563 277 G HA2 0.214 4.174 3.960 -0.000 0.000 0.302 277 G HA3 0.214 4.174 3.960 -0.000 0.000 0.302 277 G C -1.184 173.372 174.900 -0.573 0.000 1.301 277 G CA -0.653 43.954 45.100 -0.822 0.000 0.965 277 G HN 0.636 nan 8.290 nan 0.000 0.480 278 N N 1.460 120.092 118.700 -0.112 0.000 2.483 278 N HA 0.005 4.745 4.740 -0.000 0.000 0.264 278 N C 1.263 176.803 175.510 0.050 0.000 1.197 278 N CA -0.377 52.591 53.050 -0.136 0.000 0.927 278 N CB 1.120 39.355 38.487 -0.421 0.000 1.065 278 N HN 0.431 nan 8.380 nan 0.000 0.461 279 I N 2.964 123.593 120.570 0.098 0.000 2.454 279 I HA -0.250 3.920 4.170 -0.000 0.000 0.254 279 I C 0.920 177.093 176.117 0.094 0.000 1.156 279 I CA 1.170 62.589 61.300 0.199 0.000 1.433 279 I CB 0.058 38.138 38.000 0.135 0.000 1.082 279 I HN 0.601 nan 8.210 nan 0.000 0.432 280 D N -0.174 120.224 120.400 -0.003 0.000 2.219 280 D HA -0.180 4.460 4.640 -0.000 0.000 0.205 280 D C 1.792 178.183 176.300 0.151 0.000 0.970 280 D CA 1.013 55.026 54.000 0.022 0.000 0.851 280 D CB -0.345 40.440 40.800 -0.026 0.000 0.943 280 D HN 0.476 nan 8.370 nan 0.000 0.488 281 H N 0.262 119.480 119.070 0.248 0.000 2.524 281 H HA 0.115 4.671 4.556 -0.000 0.000 0.282 281 H C 0.978 176.549 175.328 0.405 0.000 1.016 281 H CA 0.086 56.345 56.048 0.352 0.000 1.270 281 H CB -0.179 29.919 29.762 0.560 0.000 1.394 281 H HN 0.159 nan 8.280 nan 0.000 0.568 282 L N 2.326 123.746 121.223 0.328 0.000 2.439 282 L HA 0.133 4.473 4.340 -0.000 0.000 0.269 282 L C -1.776 175.159 176.870 0.109 0.000 1.179 282 L CA -1.828 53.091 54.840 0.132 0.000 0.828 282 L CB 0.320 42.290 42.059 -0.150 0.000 1.106 282 L HN -0.066 nan 8.230 nan 0.000 0.467 283 P HA 0.088 nan 4.420 nan 0.000 0.266 283 P C -2.069 175.234 177.300 0.006 0.000 1.215 283 P CA -1.091 62.035 63.100 0.043 0.000 0.763 283 P CB 0.277 31.994 31.700 0.029 0.000 0.806 284 P HA -0.229 nan 4.420 nan 0.000 0.218 284 P C 1.081 178.371 177.300 -0.016 0.000 1.150 284 P CA 1.611 64.712 63.100 0.001 0.000 0.841 284 P CB -0.006 31.701 31.700 0.011 0.000 0.784 285 E N -0.977 119.213 120.200 -0.016 0.000 2.158 285 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 285 E C 2.178 178.748 176.600 -0.049 0.000 0.982 285 E CA 0.581 56.965 56.400 -0.026 0.000 0.823 285 E CB -0.265 29.424 29.700 -0.017 0.000 0.766 285 E HN 0.424 nan 8.360 nan 0.000 0.468 286 Q N 0.687 120.448 119.800 -0.064 0.000 2.079 286 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 286 Q C 2.382 178.285 176.000 -0.161 0.000 0.974 286 Q CA 0.671 56.405 55.803 -0.115 0.000 0.840 286 Q CB -0.062 28.600 28.738 -0.127 0.000 0.898 286 Q HN 0.313 nan 8.270 nan 0.000 0.430 287 L N 0.921 122.062 121.223 -0.136 0.000 2.137 287 L HA -0.297 4.043 4.340 -0.000 0.000 0.213 287 L C 2.087 178.905 176.870 -0.086 0.000 1.085 287 L CA 1.438 56.204 54.840 -0.123 0.000 0.760 287 L CB -0.096 41.924 42.059 -0.065 0.000 0.893 287 L HN 0.198 nan 8.230 nan 0.000 0.434 288 K N 0.127 120.487 120.400 -0.066 0.000 1.964 288 K HA -0.099 4.221 4.320 -0.000 0.000 0.218 288 K C 1.089 177.655 176.600 -0.057 0.000 1.043 288 K CA 1.255 57.516 56.287 -0.045 0.000 0.966 288 K CB -0.233 32.248 32.500 -0.033 0.000 0.739 288 K HN 0.211 nan 8.250 nan 0.000 0.443 289 I N 2.415 122.942 120.570 -0.071 0.000 2.293 289 I HA 0.040 4.210 4.170 -0.000 0.000 0.280 289 I C -0.792 175.253 176.117 -0.121 0.000 1.075 289 I CA -0.198 61.060 61.300 -0.071 0.000 1.702 289 I CB -0.163 37.804 38.000 -0.054 0.000 1.477 289 I HN 0.084 nan 8.210 nan 0.000 0.733 290 L N 3.688 124.815 121.223 -0.160 0.000 2.388 290 L HA 0.382 4.722 4.340 -0.000 0.000 0.267 290 L C -0.149 176.662 176.870 -0.099 0.000 0.995 290 L CA -0.222 54.437 54.840 -0.302 0.000 0.864 290 L CB 1.105 42.721 42.059 -0.738 0.000 1.216 290 L HN 0.201 nan 8.230 nan 0.000 0.430 291 K N 4.161 124.564 120.400 0.006 0.000 2.130 291 K HA 0.490 4.810 4.320 -0.000 0.000 0.268 291 K C -2.336 174.416 176.600 0.253 0.000 0.983 291 K CA -1.799 54.565 56.287 0.129 0.000 0.893 291 K CB 0.752 33.293 32.500 0.067 0.000 1.066 291 K HN 0.183 nan 8.250 nan 0.000 0.450 292 P HA -0.092 nan 4.420 nan 0.000 0.250 292 P C 0.389 177.788 177.300 0.165 0.000 1.161 292 P CA 0.961 64.195 63.100 0.223 0.000 0.863 292 P CB 0.121 31.875 31.700 0.089 0.000 0.827 293 G N 2.434 111.354 108.800 0.200 0.000 2.813 293 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.194 293 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.194 293 G C -0.199 174.770 174.900 0.115 0.000 1.010 293 G CA -0.569 44.608 45.100 0.128 0.000 0.771 293 G HN 0.405 nan 8.290 nan 0.000 0.485 294 D N 1.666 122.136 120.400 0.116 0.000 2.399 294 D HA 0.367 5.007 4.640 -0.000 0.000 0.241 294 D C 0.565 176.897 176.300 0.054 0.000 1.133 294 D CA 0.355 54.383 54.000 0.046 0.000 0.890 294 D CB 0.733 41.514 40.800 -0.033 0.000 1.201 294 D HN 0.246 nan 8.370 nan 0.000 0.432 295 K N 2.587 123.007 120.400 0.034 0.000 2.278 295 K HA 0.188 4.508 4.320 -0.000 0.000 0.289 295 K C 0.031 176.652 176.600 0.034 0.000 1.080 295 K CA -0.213 56.100 56.287 0.045 0.000 0.934 295 K CB 0.212 32.733 32.500 0.035 0.000 1.093 295 K HN 0.379 nan 8.250 nan 0.000 0.459 296 I N -0.204 120.402 120.570 0.060 0.000 2.493 296 I HA 0.400 4.570 4.170 -0.000 0.000 0.298 296 I C -0.379 175.814 176.117 0.126 0.000 0.998 296 I CA -0.485 60.850 61.300 0.059 0.000 1.137 296 I CB 1.759 39.767 38.000 0.014 0.000 1.310 296 I HN 0.179 nan 8.210 nan 0.000 0.445 297 T N 6.266 120.896 114.554 0.127 0.000 2.867 297 T HA 0.626 4.976 4.350 -0.000 0.000 0.282 297 T C -0.928 173.931 174.700 0.265 0.000 1.000 297 T CA -0.180 62.022 62.100 0.170 0.000 1.042 297 T CB 1.382 70.309 68.868 0.098 0.000 0.973 297 T HN 0.517 nan 8.240 nan 0.000 0.465 298 F N 1.916 121.950 119.950 0.140 0.000 2.573 298 F HA 0.487 5.014 4.527 -0.000 0.000 0.316 298 F C -0.892 175.023 175.800 0.192 0.000 1.148 298 F CA -0.543 57.561 58.000 0.173 0.000 0.940 298 F CB 1.612 40.771 39.000 0.265 0.000 1.214 298 F HN 0.459 nan 8.300 nan 0.000 0.448 299 T N 5.704 119.897 114.554 -0.601 0.000 2.770 299 T HA 0.713 5.063 4.350 -0.000 0.000 0.283 299 T C -0.188 173.991 174.700 -0.868 0.000 0.988 299 T CA -0.431 61.337 62.100 -0.554 0.000 0.957 299 T CB 1.198 69.903 68.868 -0.273 0.000 0.930 299 T HN 0.816 nan 8.240 nan 0.000 0.443 300 A N 6.251 128.678 122.820 -0.655 0.000 2.409 300 A HA 0.638 4.958 4.320 -0.000 0.000 0.262 300 A C -1.931 175.473 177.584 -0.301 0.000 1.113 300 A CA -1.272 50.505 52.037 -0.432 0.000 0.790 300 A CB -0.023 18.941 19.000 -0.060 0.000 1.046 300 A HN 0.517 nan 8.150 nan 0.000 0.496 301 P HA 0.490 nan 4.420 nan 0.000 0.302 301 P C -0.490 176.690 177.300 -0.200 0.000 1.307 301 P CA -0.365 62.585 63.100 -0.250 0.000 0.754 301 P CB 0.841 32.391 31.700 -0.251 0.000 1.298 302 K N 0.000 120.326 120.400 -0.124 0.000 2.780 302 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 302 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 302 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543