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 2wm9_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHMQTIKCVV VGDGAVGKTC LLISYTTNKF PSEYVPTVFD NYAVTVMIGG DATA SEQUENCE EPYTLGLFDT AGQEDYDRLR PLSYPQTDVF LVCFSVVSPS SFENVKEKWV DATA SEQUENCE PEITHHCPKT PFLLVGTQID LRDDPSTIEK LAKNKQKPIT PETAEKLARD DATA SEQUENCE LKAVKYVECS ALTQKGLKNV FDEAILAAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.584 174.600 -0.027 0.000 1.055 -1 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 -1 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 0 H N 1.358 120.416 119.070 -0.020 0.000 3.038 0 H HA 0.563 5.119 4.556 -0.000 0.000 0.338 0 H C 0.518 175.831 175.328 -0.025 0.000 1.041 0 H CA 0.917 56.952 56.048 -0.021 0.000 1.394 0 H CB -0.341 29.413 29.762 -0.012 0.000 1.357 0 H HN 0.876 nan 8.280 nan 0.000 0.600 1 M N 2.428 122.007 119.600 -0.034 0.000 2.248 1 M HA 0.125 4.605 4.480 -0.000 0.000 0.337 1 M C 0.187 176.484 176.300 -0.005 0.000 1.121 1 M CA -0.104 55.169 55.300 -0.046 0.000 1.155 1 M CB 0.426 32.989 32.600 -0.062 0.000 1.514 1 M HN 0.919 nan 8.290 nan 0.000 0.452 2 Q N 2.466 122.279 119.800 0.022 0.000 2.241 2 Q HA 0.353 4.693 4.340 -0.000 0.000 0.254 2 Q C -1.061 175.008 176.000 0.116 0.000 0.917 2 Q CA -0.719 55.130 55.803 0.077 0.000 0.919 2 Q CB 0.808 29.614 28.738 0.112 0.000 1.237 2 Q HN 0.535 nan 8.270 nan 0.000 0.434 3 T N 4.076 118.682 114.554 0.086 0.000 3.145 3 T HA 0.333 4.683 4.350 -0.000 0.000 0.348 3 T C 0.331 175.085 174.700 0.090 0.000 1.299 3 T CA -0.522 61.629 62.100 0.086 0.000 1.037 3 T CB -0.305 68.601 68.868 0.063 0.000 1.122 3 T HN 0.461 nan 8.240 nan 0.000 0.600 4 I N 2.748 123.374 120.570 0.093 0.000 2.741 4 I HA 0.030 4.200 4.170 -0.000 0.000 0.288 4 I C 0.837 177.003 176.117 0.082 0.000 1.192 4 I CA 0.114 61.450 61.300 0.061 0.000 1.426 4 I CB 0.307 38.324 38.000 0.028 0.000 1.367 4 I HN 0.318 nan 8.210 nan 0.000 0.563 5 K N 6.780 127.212 120.400 0.054 0.000 2.267 5 K HA 0.307 4.627 4.320 -0.000 0.000 0.282 5 K C -1.051 175.538 176.600 -0.018 0.000 1.078 5 K CA -0.454 55.878 56.287 0.076 0.000 0.903 5 K CB 0.884 33.346 32.500 -0.063 0.000 1.111 5 K HN 0.721 nan 8.250 nan 0.000 0.475 6 C N 5.736 125.092 119.300 0.094 0.000 2.322 6 C HA 0.532 4.992 4.460 -0.000 0.000 0.324 6 C C -0.754 174.262 174.990 0.044 0.000 1.249 6 C CA -0.580 58.437 59.018 -0.001 0.000 1.453 6 C CB 0.114 27.891 27.740 0.062 0.000 2.145 6 C HN 0.638 nan 8.230 nan 0.000 0.466 7 V N 7.043 126.823 119.914 -0.223 0.000 2.439 7 V HA 0.464 4.584 4.120 -0.000 0.000 0.282 7 V C -0.014 176.086 176.094 0.009 0.000 1.039 7 V CA -0.289 61.935 62.300 -0.126 0.000 0.913 7 V CB 1.634 33.226 31.823 -0.385 0.000 0.983 7 V HN 0.710 nan 8.190 nan 0.000 0.460 8 V N 6.149 126.120 119.914 0.095 0.000 2.384 8 V HA 0.623 4.743 4.120 -0.000 0.000 0.287 8 V C -0.085 176.008 176.094 -0.002 0.000 1.020 8 V CA -0.460 61.881 62.300 0.067 0.000 0.850 8 V CB 1.565 33.441 31.823 0.087 0.000 0.987 8 V HN 0.756 nan 8.190 nan 0.000 0.436 9 V N 2.013 121.866 119.914 -0.101 0.000 3.074 9 V HA 1.166 5.286 4.120 -0.000 0.000 0.314 9 V C 0.002 175.702 176.094 -0.657 0.000 1.117 9 V CA -0.010 62.050 62.300 -0.399 0.000 1.014 9 V CB 1.717 33.284 31.823 -0.427 0.000 1.057 9 V HN 1.449 nan 8.190 nan 0.000 0.438 10 G N 0.889 108.974 108.800 -1.192 0.000 2.352 10 G HA2 0.318 4.278 3.960 -0.000 0.000 0.302 10 G HA3 0.318 4.278 3.960 -0.000 0.000 0.302 10 G C -1.690 172.959 174.900 -0.419 0.000 1.370 10 G CA -0.617 43.880 45.100 -1.005 0.000 0.918 10 G HN 0.914 nan 8.290 nan 0.000 0.610 11 D N -0.489 119.979 120.400 0.113 0.000 2.390 11 D HA 0.353 4.993 4.640 -0.000 0.000 0.236 11 D C 1.691 178.076 176.300 0.142 0.000 1.189 11 D CA 0.902 55.078 54.000 0.293 0.000 0.887 11 D CB 0.975 41.968 40.800 0.321 0.000 1.198 11 D HN 0.723 nan 8.370 nan 0.000 0.444 12 G N 0.214 109.110 108.800 0.160 0.000 2.650 12 G HA2 0.107 4.067 3.960 -0.000 0.000 0.214 12 G HA3 0.107 4.067 3.960 -0.000 0.000 0.214 12 G C 0.698 175.649 174.900 0.086 0.000 1.136 12 G CA 0.565 45.729 45.100 0.106 0.000 0.789 12 G HN 0.488 nan 8.290 nan 0.000 0.536 13 A N 0.357 123.235 122.820 0.096 0.000 2.676 13 A HA 0.505 4.825 4.320 -0.000 0.000 0.297 13 A C 1.337 178.965 177.584 0.073 0.000 1.132 13 A CA 0.359 52.443 52.037 0.079 0.000 0.972 13 A CB 0.086 19.134 19.000 0.079 0.000 1.197 13 A HN 0.662 nan 8.150 nan 0.000 0.524 14 V N -3.910 116.046 119.914 0.069 0.000 3.647 14 V HA 0.516 4.636 4.120 -0.000 0.000 0.279 14 V C 1.102 177.208 176.094 0.021 0.000 1.314 14 V CA 0.705 63.037 62.300 0.054 0.000 1.125 14 V CB -0.531 31.335 31.823 0.071 0.000 0.907 14 V HN 1.472 nan 8.190 nan 0.000 0.434 15 G N 1.929 110.746 108.800 0.029 0.000 2.132 15 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.228 15 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.228 15 G C 0.727 175.637 174.900 0.017 0.000 1.000 15 G CA 0.733 45.849 45.100 0.027 0.000 0.693 15 G HN 0.868 nan 8.290 nan 0.000 0.515 16 K N -0.811 119.594 120.400 0.008 0.000 2.031 16 K HA 0.032 4.352 4.320 -0.000 0.000 0.205 16 K C 2.200 178.805 176.600 0.008 0.000 1.049 16 K CA 2.014 58.300 56.287 -0.001 0.000 0.939 16 K CB -0.622 31.864 32.500 -0.022 0.000 0.717 16 K HN 0.177 nan 8.250 nan 0.000 0.438 17 T N 0.873 115.435 114.554 0.013 0.000 2.746 17 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 17 T C 2.094 176.754 174.700 -0.067 0.000 1.039 17 T CA 1.310 63.408 62.100 -0.003 0.000 1.142 17 T CB -0.714 68.179 68.868 0.041 0.000 0.866 17 T HN 0.524 nan 8.240 nan 0.000 0.444 18 C N 2.351 121.657 119.300 0.009 0.000 2.398 18 C HA -0.114 4.346 4.460 -0.000 0.000 0.276 18 C C 2.656 177.652 174.990 0.009 0.000 1.222 18 C CA 1.276 60.329 59.018 0.059 0.000 1.746 18 C CB -1.523 26.288 27.740 0.118 0.000 2.039 18 C HN 0.676 nan 8.230 nan 0.000 0.470 19 L N 0.315 121.550 121.223 0.019 0.000 2.156 19 L HA 0.091 4.430 4.340 -0.000 0.000 0.208 19 L C 2.261 179.149 176.870 0.029 0.000 1.095 19 L CA 1.813 56.686 54.840 0.054 0.000 0.770 19 L CB -1.114 40.991 42.059 0.077 0.000 0.914 19 L HN 0.346 nan 8.230 nan 0.000 0.439 20 L N -0.252 120.930 121.223 -0.068 0.000 2.017 20 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 20 L C 2.698 179.237 176.870 -0.552 0.000 1.073 20 L CA 1.561 56.258 54.840 -0.239 0.000 0.745 20 L CB -0.578 41.333 42.059 -0.246 0.000 0.894 20 L HN 0.295 nan 8.230 nan 0.000 0.432 21 I N -0.858 119.286 120.570 -0.709 0.000 2.252 21 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 21 I C 2.657 178.465 176.117 -0.515 0.000 1.102 21 I CA 1.048 61.834 61.300 -0.857 0.000 1.385 21 I CB -0.296 37.039 38.000 -1.108 0.000 1.064 21 I HN 0.165 nan 8.210 nan 0.000 0.414 22 S N 0.114 115.656 115.700 -0.263 0.000 2.348 22 S HA -0.245 4.225 4.470 -0.000 0.000 0.221 22 S C 2.001 176.543 174.600 -0.096 0.000 1.033 22 S CA 1.474 59.641 58.200 -0.055 0.000 1.010 22 S CB -0.529 62.723 63.200 0.087 0.000 0.891 22 S HN 0.430 nan 8.310 nan 0.000 0.442 23 Y N 2.705 122.883 120.300 -0.204 0.000 2.128 23 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 23 Y C 2.850 178.571 175.900 -0.298 0.000 1.154 23 Y CA 2.038 59.989 58.100 -0.248 0.000 1.149 23 Y CB -0.911 37.326 38.460 -0.372 0.000 0.976 23 Y HN 0.420 nan 8.280 nan 0.000 0.505 24 T N -3.782 110.552 114.554 -0.367 0.000 2.985 24 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 24 T C 1.633 176.149 174.700 -0.306 0.000 1.076 24 T CA 1.311 63.189 62.100 -0.370 0.000 1.135 24 T CB -1.012 67.725 68.868 -0.218 0.000 0.890 24 T HN 0.491 nan 8.240 nan 0.000 0.480 25 T N -0.925 113.467 114.554 -0.270 0.000 3.081 25 T HA 0.190 4.540 4.350 -0.000 0.000 0.250 25 T C 0.686 175.270 174.700 -0.193 0.000 1.100 25 T CA 0.106 62.092 62.100 -0.190 0.000 1.038 25 T CB -0.935 67.852 68.868 -0.134 0.000 0.962 25 T HN 0.564 nan 8.240 nan 0.000 0.516 26 N N 0.752 119.293 118.700 -0.266 0.000 2.738 26 N HA -0.139 4.600 4.740 -0.000 0.000 0.249 26 N C -0.970 174.407 175.510 -0.222 0.000 1.047 26 N CA 0.445 53.337 53.050 -0.263 0.000 0.707 26 N CB -0.799 37.545 38.487 -0.239 0.000 0.937 26 N HN 0.557 nan 8.380 nan 0.000 0.545 27 K N 0.314 120.612 120.400 -0.169 0.000 2.378 27 K HA 0.388 4.708 4.320 -0.000 0.000 0.252 27 K C -0.401 176.159 176.600 -0.066 0.000 0.931 27 K CA -0.725 55.507 56.287 -0.092 0.000 0.794 27 K CB 1.113 33.657 32.500 0.072 0.000 1.181 27 K HN -0.079 nan 8.250 nan 0.000 0.425 28 F N 2.560 122.539 119.950 0.048 0.000 2.589 28 F HA 0.025 4.552 4.527 0.000 0.000 0.352 28 F C -1.174 174.667 175.800 0.069 0.000 1.168 28 F CA -1.302 56.726 58.000 0.046 0.000 1.353 28 F CB 0.018 39.027 39.000 0.014 0.000 1.116 28 F HN 0.507 nan 8.300 nan 0.000 0.608 29 P HA -0.184 nan 4.420 nan 0.000 0.217 29 P C 1.349 178.608 177.300 -0.068 0.000 1.148 29 P CA 2.101 65.311 63.100 0.185 0.000 0.828 29 P CB -0.054 31.733 31.700 0.145 0.000 0.783 30 S N -1.782 113.895 115.700 -0.038 0.000 2.562 30 S HA 0.010 4.479 4.470 -0.000 0.000 0.221 30 S C 1.422 175.922 174.600 -0.167 0.000 0.975 30 S CA 0.527 58.646 58.200 -0.134 0.000 0.918 30 S CB -0.595 62.565 63.200 -0.067 0.000 0.772 30 S HN 0.049 nan 8.310 nan 0.000 0.531 31 E N 0.840 120.985 120.200 -0.090 0.000 2.489 31 E HA 0.177 4.527 4.350 -0.000 0.000 0.204 31 E C -0.126 176.463 176.600 -0.017 0.000 1.006 31 E CA -0.165 56.221 56.400 -0.023 0.000 0.936 31 E CB -0.042 29.716 29.700 0.097 0.000 1.002 31 E HN 0.869 nan 8.360 nan 0.000 0.488 32 Y N -0.391 119.923 120.300 0.024 0.000 2.304 32 Y HA 0.407 4.957 4.550 -0.000 0.000 0.327 32 Y C 0.444 176.353 175.900 0.015 0.000 1.209 32 Y CA -1.577 56.527 58.100 0.006 0.000 1.299 32 Y CB 0.315 38.767 38.460 -0.014 0.000 1.249 32 Y HN -0.389 nan 8.280 nan 0.000 0.519 33 V N 5.732 125.795 119.914 0.248 0.000 2.485 33 V HA 0.108 4.228 4.120 -0.000 0.000 0.287 33 V C -1.808 174.473 176.094 0.312 0.000 1.022 33 V CA -1.279 61.135 62.300 0.190 0.000 1.067 33 V CB -0.304 31.593 31.823 0.123 0.000 0.967 33 V HN 0.722 nan 8.190 nan 0.000 0.479 34 P HA 0.198 nan 4.420 nan 0.000 0.269 34 P C -0.213 177.203 177.300 0.194 0.000 1.209 34 P CA 0.118 63.385 63.100 0.278 0.000 0.776 34 P CB 0.491 32.291 31.700 0.166 0.000 0.876 35 T N 0.102 114.766 114.554 0.183 0.000 2.887 35 T HA 0.334 4.684 4.350 -0.000 0.000 0.288 35 T C 0.844 175.606 174.700 0.104 0.000 1.021 35 T CA -0.691 61.513 62.100 0.172 0.000 1.000 35 T CB 0.781 69.780 68.868 0.218 0.000 1.034 35 T HN 0.150 nan 8.240 nan 0.000 0.467 36 V N 2.096 122.017 119.914 0.011 0.000 3.608 36 V HA 0.483 4.603 4.120 -0.000 0.000 0.269 36 V C 0.264 176.182 176.094 -0.294 0.000 1.245 36 V CA 0.199 62.397 62.300 -0.170 0.000 1.138 36 V CB -1.206 30.437 31.823 -0.300 0.000 0.841 36 V HN 0.632 nan 8.190 nan 0.000 0.451 37 F N 1.095 121.037 119.950 -0.012 0.000 2.370 37 F HA 0.658 5.185 4.527 -0.000 0.000 0.324 37 F C 0.543 176.275 175.800 -0.113 0.000 1.116 37 F CA -0.529 57.432 58.000 -0.064 0.000 1.123 37 F CB 0.546 39.492 39.000 -0.090 0.000 1.238 37 F HN -0.009 nan 8.300 nan 0.000 0.536 38 D N 0.636 121.048 120.400 0.020 0.000 2.326 38 D HA 0.414 5.054 4.640 -0.000 0.000 0.248 38 D C -0.929 175.087 176.300 -0.472 0.000 1.001 38 D CA -0.016 53.884 54.000 -0.166 0.000 0.961 38 D CB 0.798 41.552 40.800 -0.077 0.000 1.183 38 D HN 0.406 nan 8.370 nan 0.000 0.502 39 N N -0.267 117.922 118.700 -0.852 0.000 4.817 39 N HA -0.170 4.570 4.740 -0.000 0.000 0.356 39 N C -1.741 172.909 175.510 -1.435 0.000 1.853 39 N CA 0.245 52.739 53.050 -0.926 0.000 2.785 39 N CB -0.772 37.374 38.487 -0.569 0.000 0.443 39 N HN 0.361 nan 8.380 nan 0.000 0.727 40 Y N -1.123 119.049 120.300 -0.212 0.000 2.513 40 Y HA 0.734 5.284 4.550 0.000 0.000 0.340 40 Y C -0.022 175.765 175.900 -0.188 0.000 1.055 40 Y CA -0.829 57.161 58.100 -0.183 0.000 1.020 40 Y CB 1.762 40.127 38.460 -0.159 0.000 1.301 40 Y HN 0.797 nan 8.280 nan 0.000 0.453 41 A N 1.734 124.534 122.820 -0.033 0.000 2.365 41 A HA 0.893 5.213 4.320 -0.000 0.000 0.318 41 A C -1.615 175.939 177.584 -0.050 0.000 1.091 41 A CA -0.880 51.122 52.037 -0.058 0.000 0.763 41 A CB 1.760 20.709 19.000 -0.086 0.000 1.248 41 A HN 0.796 nan 8.150 nan 0.000 0.442 42 V N 1.501 121.391 119.914 -0.040 0.000 2.932 42 V HA 0.692 4.812 4.120 -0.000 0.000 0.307 42 V C -0.635 175.451 176.094 -0.012 0.000 1.147 42 V CA -0.201 62.062 62.300 -0.062 0.000 0.951 42 V CB 2.479 34.249 31.823 -0.088 0.000 1.031 42 V HN 0.970 nan 8.190 nan 0.000 0.426 43 T N 5.524 120.061 114.554 -0.028 0.000 2.767 43 T HA 0.700 5.049 4.350 -0.000 0.000 0.288 43 T C -0.603 174.118 174.700 0.035 0.000 0.963 43 T CA -0.237 61.870 62.100 0.011 0.000 1.019 43 T CB 1.270 70.128 68.868 -0.016 0.000 0.923 43 T HN 0.626 nan 8.240 nan 0.000 0.468 44 V N 4.079 124.056 119.914 0.105 0.000 2.823 44 V HA 0.509 4.629 4.120 -0.000 0.000 0.312 44 V C -0.259 175.934 176.094 0.165 0.000 1.072 44 V CA -1.044 61.340 62.300 0.140 0.000 0.937 44 V CB 2.230 34.168 31.823 0.193 0.000 1.013 44 V HN 0.852 nan 8.190 nan 0.000 0.430 45 M N 5.327 125.004 119.600 0.129 0.000 2.129 45 M HA 0.574 5.054 4.480 -0.000 0.000 0.348 45 M C -1.700 174.698 176.300 0.164 0.000 1.116 45 M CA -0.283 55.092 55.300 0.125 0.000 1.022 45 M CB 0.578 33.214 32.600 0.060 0.000 1.599 45 M HN 0.465 nan 8.290 nan 0.000 0.449 46 I N 3.819 124.542 120.570 0.255 0.000 2.582 46 I HA 0.322 4.492 4.170 -0.000 0.000 0.292 46 I C 0.925 177.168 176.117 0.209 0.000 1.066 46 I CA -0.377 61.054 61.300 0.218 0.000 1.053 46 I CB 1.469 39.579 38.000 0.184 0.000 1.241 46 I HN 0.964 nan 8.210 nan 0.000 0.421 47 G N 4.379 113.249 108.800 0.117 0.000 2.421 47 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.300 47 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.300 47 G C 1.106 176.049 174.900 0.071 0.000 0.974 47 G CA 1.153 46.305 45.100 0.087 0.000 1.062 47 G HN 1.698 nan 8.290 nan 0.000 0.514 48 G N -1.762 107.072 108.800 0.057 0.000 2.184 48 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.264 48 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.264 48 G C 0.129 175.030 174.900 0.001 0.000 0.975 48 G CA 0.987 46.103 45.100 0.026 0.000 0.642 48 G HN 0.941 nan 8.290 nan 0.000 0.536 49 E N 0.738 120.941 120.200 0.005 0.000 2.212 49 E HA 0.524 4.874 4.350 -0.000 0.000 0.268 49 E C -2.582 173.884 176.600 -0.223 0.000 0.902 49 E CA -2.103 54.217 56.400 -0.133 0.000 0.779 49 E CB 2.290 31.866 29.700 -0.208 0.000 1.172 49 E HN 0.168 nan 8.360 nan 0.000 0.409 50 P HA 0.314 nan 4.420 nan 0.000 0.276 50 P C -1.117 175.897 177.300 -0.477 0.000 1.244 50 P CA -0.245 62.726 63.100 -0.215 0.000 0.801 50 P CB 0.447 32.063 31.700 -0.139 0.000 1.006 51 Y N -1.437 118.869 120.300 0.009 0.000 2.441 51 Y HA 0.277 4.827 4.550 -0.000 0.000 0.334 51 Y C 0.220 176.127 175.900 0.011 0.000 1.061 51 Y CA -0.459 57.649 58.100 0.013 0.000 1.032 51 Y CB 1.611 40.085 38.460 0.023 0.000 1.266 51 Y HN 0.104 nan 8.280 nan 0.000 0.441 52 T N 4.683 119.329 114.554 0.154 0.000 2.749 52 T HA 0.326 4.675 4.350 -0.000 0.000 0.295 52 T C -0.855 173.908 174.700 0.105 0.000 0.936 52 T CA -0.229 61.926 62.100 0.092 0.000 1.060 52 T CB 0.162 69.056 68.868 0.043 0.000 0.904 52 T HN 0.318 nan 8.240 nan 0.000 0.500 53 L N 4.590 125.863 121.223 0.084 0.000 2.265 53 L HA 0.634 4.974 4.340 -0.000 0.000 0.289 53 L C 0.461 177.357 176.870 0.043 0.000 1.033 53 L CA -0.212 54.673 54.840 0.076 0.000 0.814 53 L CB 0.639 42.752 42.059 0.089 0.000 1.203 53 L HN 0.680 nan 8.230 nan 0.000 0.423 54 G N 6.423 115.257 108.800 0.057 0.000 2.350 54 G HA2 0.496 4.456 3.960 -0.000 0.000 0.306 54 G HA3 0.496 4.456 3.960 -0.000 0.000 0.306 54 G C -0.784 174.149 174.900 0.055 0.000 1.094 54 G CA -0.466 44.633 45.100 -0.002 0.000 0.953 54 G HN 0.568 nan 8.290 nan 0.000 0.420 55 L N 2.816 124.026 121.223 -0.023 0.000 2.262 55 L HA 0.382 4.722 4.340 -0.000 0.000 0.288 55 L C -0.603 176.262 176.870 -0.009 0.000 1.035 55 L CA -0.597 54.294 54.840 0.085 0.000 0.820 55 L CB 0.889 43.025 42.059 0.128 0.000 1.204 55 L HN 0.398 nan 8.230 nan 0.000 0.424 56 F N 1.640 121.600 119.950 0.018 0.000 2.404 56 F HA 0.207 4.734 4.527 -0.000 0.000 0.358 56 F C 0.708 176.529 175.800 0.035 0.000 1.120 56 F CA -0.440 57.562 58.000 0.004 0.000 1.144 56 F CB 0.851 39.847 39.000 -0.006 0.000 1.133 56 F HN 0.418 nan 8.300 nan 0.000 0.495 57 D N 2.155 122.649 120.400 0.157 0.000 2.264 57 D HA 0.343 4.983 4.640 -0.000 0.000 0.249 57 D C -0.274 176.088 176.300 0.103 0.000 1.070 57 D CA 0.026 54.106 54.000 0.134 0.000 0.912 57 D CB 1.236 42.124 40.800 0.146 0.000 1.193 57 D HN 0.544 nan 8.370 nan 0.000 0.427 58 T N -0.808 113.779 114.554 0.056 0.000 2.906 58 T HA 0.758 5.108 4.350 -0.000 0.000 0.295 58 T C -0.375 174.281 174.700 -0.072 0.000 1.075 58 T CA -1.063 61.050 62.100 0.021 0.000 1.005 58 T CB 1.425 70.352 68.868 0.099 0.000 1.136 58 T HN 0.377 nan 8.240 nan 0.000 0.498 59 A N 0.649 123.355 122.820 -0.190 0.000 2.409 59 A HA 0.611 4.931 4.320 -0.000 0.000 0.262 59 A C 1.422 179.011 177.584 0.007 0.000 1.113 59 A CA -0.179 51.702 52.037 -0.260 0.000 0.790 59 A CB -0.225 18.231 19.000 -0.906 0.000 1.046 59 A HN 1.266 nan 8.150 nan 0.000 0.496 60 G N 1.425 110.280 108.800 0.091 0.000 2.920 60 G HA2 0.243 4.203 3.960 -0.000 0.000 0.208 60 G HA3 0.243 4.203 3.960 -0.000 0.000 0.208 60 G C 0.514 175.687 174.900 0.456 0.000 1.159 60 G CA 0.151 45.451 45.100 0.333 0.000 0.784 60 G HN 0.725 nan 8.290 nan 0.000 0.535 61 Q N -0.164 119.836 119.800 0.334 0.000 2.312 61 Q HA 0.400 4.740 4.340 -0.000 0.000 0.236 61 Q C 0.950 177.147 176.000 0.330 0.000 0.965 61 Q CA -0.125 55.872 55.803 0.323 0.000 0.894 61 Q CB 1.218 30.154 28.738 0.330 0.000 1.225 61 Q HN 0.267 nan 8.270 nan 0.000 0.478 62 E N 0.538 120.855 120.200 0.194 0.000 2.208 62 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 62 E C 0.456 177.100 176.600 0.074 0.000 0.988 62 E CA 0.616 57.083 56.400 0.110 0.000 0.828 62 E CB 0.201 29.927 29.700 0.044 0.000 0.763 62 E HN 0.571 nan 8.360 nan 0.000 0.478 63 D N -0.083 120.343 120.400 0.043 0.000 2.362 63 D HA -0.192 4.448 4.640 -0.000 0.000 0.215 63 D C 0.552 176.657 176.300 -0.325 0.000 0.978 63 D CA 1.284 55.184 54.000 -0.167 0.000 0.921 63 D CB 0.029 40.657 40.800 -0.287 0.000 0.895 63 D HN 0.408 nan 8.370 nan 0.000 0.494 64 Y N -0.187 120.150 120.300 0.062 0.000 2.563 64 Y HA 0.090 4.640 4.550 -0.000 0.000 0.250 64 Y C 1.310 177.246 175.900 0.060 0.000 1.126 64 Y CA -0.536 57.603 58.100 0.065 0.000 1.231 64 Y CB 0.643 39.159 38.460 0.094 0.000 1.288 64 Y HN -0.251 nan 8.280 nan 0.000 0.537 65 D N 0.546 121.044 120.400 0.163 0.000 2.190 65 D HA -0.183 4.456 4.640 -0.000 0.000 0.200 65 D C 2.081 178.412 176.300 0.052 0.000 0.992 65 D CA 1.254 55.314 54.000 0.100 0.000 0.854 65 D CB 0.182 41.009 40.800 0.044 0.000 0.936 65 D HN 0.157 nan 8.370 nan 0.000 0.462 66 R N 0.075 120.596 120.500 0.036 0.000 2.055 66 R HA 0.099 4.439 4.340 -0.000 0.000 0.228 66 R C 2.393 178.690 176.300 -0.004 0.000 1.143 66 R CA 0.757 56.863 56.100 0.011 0.000 0.945 66 R CB -0.662 29.637 30.300 -0.001 0.000 0.841 66 R HN 0.163 nan 8.270 nan 0.000 0.429 67 L N -0.043 121.199 121.223 0.030 0.000 2.109 67 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 67 L C 2.609 179.469 176.870 -0.017 0.000 1.086 67 L CA 1.217 56.076 54.840 0.031 0.000 0.760 67 L CB -0.481 41.638 42.059 0.100 0.000 0.910 67 L HN 0.168 nan 8.230 nan 0.000 0.437 68 R N 0.784 121.288 120.500 0.007 0.000 2.096 68 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 68 R C -0.511 175.517 176.300 -0.454 0.000 1.139 68 R CA 1.955 58.020 56.100 -0.058 0.000 0.952 68 R CB -1.182 29.169 30.300 0.084 0.000 0.854 68 R HN 0.232 nan 8.270 nan 0.000 0.436 69 P HA -0.096 nan 4.420 nan 0.000 0.228 69 P C 0.871 177.715 177.300 -0.759 0.000 1.151 69 P CA 0.928 63.162 63.100 -1.444 0.000 0.770 69 P CB -0.032 30.993 31.700 -1.125 0.000 0.786 70 L N -0.468 120.540 121.223 -0.357 0.000 2.131 70 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 70 L C 2.104 178.924 176.870 -0.083 0.000 1.092 70 L CA 2.031 56.781 54.840 -0.150 0.000 0.759 70 L CB -0.979 41.042 42.059 -0.064 0.000 0.903 70 L HN 0.159 nan 8.230 nan 0.000 0.435 71 S N -2.042 113.623 115.700 -0.058 0.000 2.603 71 S HA -0.053 4.417 4.470 -0.000 0.000 0.220 71 S C 1.575 176.253 174.600 0.130 0.000 0.967 71 S CA -0.071 58.143 58.200 0.024 0.000 0.920 71 S CB -0.257 62.993 63.200 0.083 0.000 0.773 71 S HN 0.309 nan 8.310 nan 0.000 0.529 72 Y N 2.024 122.286 120.300 -0.062 0.000 2.420 72 Y HA 0.321 4.871 4.550 -0.000 0.000 0.292 72 Y C -1.888 174.012 175.900 0.001 0.000 1.119 72 Y CA -1.981 56.140 58.100 0.035 0.000 1.229 72 Y CB -1.993 36.532 38.460 0.109 0.000 1.026 72 Y HN 0.260 nan 8.280 nan 0.000 0.554 73 P HA 0.043 nan 4.420 nan 0.000 0.268 73 P C 0.181 177.465 177.300 -0.027 0.000 1.204 73 P CA 0.792 63.926 63.100 0.057 0.000 0.768 73 P CB 0.594 32.316 31.700 0.036 0.000 0.842 74 Q N -1.647 118.138 119.800 -0.025 0.000 2.405 74 Q HA -0.101 4.239 4.340 -0.000 0.000 0.201 74 Q C -0.324 175.606 176.000 -0.116 0.000 0.625 74 Q CA 0.878 56.645 55.803 -0.059 0.000 1.332 74 Q CB -2.795 25.903 28.738 -0.067 0.000 1.199 74 Q HN 0.471 nan 8.270 nan 0.000 0.915 75 T N 1.806 116.268 114.554 -0.155 0.000 2.870 75 T HA 0.125 4.475 4.350 -0.000 0.000 0.300 75 T C 1.028 175.616 174.700 -0.186 0.000 0.989 75 T CA -0.004 61.920 62.100 -0.293 0.000 1.139 75 T CB 0.534 69.059 68.868 -0.572 0.000 0.920 75 T HN 0.021 nan 8.240 nan 0.000 0.537 76 D N 1.395 121.692 120.400 -0.172 0.000 2.327 76 D HA 0.166 4.806 4.640 -0.000 0.000 0.205 76 D C 0.468 176.716 176.300 -0.085 0.000 0.989 76 D CA 0.531 54.478 54.000 -0.089 0.000 0.873 76 D CB 0.663 41.431 40.800 -0.054 0.000 0.955 76 D HN 0.290 nan 8.370 nan 0.000 0.515 77 V N 0.067 119.875 119.914 -0.175 0.000 3.098 77 V HA 0.358 4.477 4.120 -0.000 0.000 0.294 77 V C -1.988 173.974 176.094 -0.219 0.000 1.351 77 V CA -0.823 61.422 62.300 -0.090 0.000 0.999 77 V CB 2.124 33.928 31.823 -0.032 0.000 1.104 77 V HN -0.193 nan 8.190 nan 0.000 0.438 78 F N 5.371 125.355 119.950 0.057 0.000 2.480 78 F HA 0.766 5.293 4.527 -0.000 0.000 0.329 78 F C -0.379 175.468 175.800 0.079 0.000 1.091 78 F CA -0.789 57.236 58.000 0.042 0.000 0.972 78 F CB 1.965 40.981 39.000 0.027 0.000 1.150 78 F HN 0.249 nan 8.300 nan 0.000 0.467 79 L N 3.915 125.263 121.223 0.209 0.000 2.298 79 L HA 0.502 4.842 4.340 -0.000 0.000 0.284 79 L C -0.716 176.224 176.870 0.117 0.000 1.013 79 L CA -0.730 54.186 54.840 0.127 0.000 0.824 79 L CB 1.473 43.549 42.059 0.027 0.000 1.221 79 L HN 0.264 nan 8.230 nan 0.000 0.418 80 V N 3.565 123.575 119.914 0.160 0.000 2.311 80 V HA 0.336 4.456 4.120 -0.000 0.000 0.275 80 V C -0.150 176.042 176.094 0.164 0.000 1.022 80 V CA -0.534 61.838 62.300 0.120 0.000 0.830 80 V CB 1.065 32.998 31.823 0.184 0.000 1.012 80 V HN 0.790 nan 8.190 nan 0.000 0.452 81 C N 6.284 125.613 119.300 0.048 0.000 2.341 81 C HA 0.852 5.312 4.460 -0.000 0.000 0.338 81 C C -0.116 174.997 174.990 0.206 0.000 1.257 81 C CA -0.898 58.160 59.018 0.067 0.000 1.883 81 C CB -0.017 27.695 27.740 -0.047 0.000 2.334 81 C HN 0.849 nan 8.230 nan 0.000 0.524 82 F N 0.366 120.382 119.950 0.110 0.000 2.613 82 F HA 0.695 5.222 4.527 -0.000 0.000 0.310 82 F C -0.310 175.555 175.800 0.110 0.000 1.085 82 F CA -0.745 57.344 58.000 0.149 0.000 0.945 82 F CB 0.989 40.149 39.000 0.267 0.000 1.298 82 F HN 0.443 nan 8.300 nan 0.000 0.455 83 S N 1.439 117.167 115.700 0.047 0.000 2.545 83 S HA 0.315 4.785 4.470 -0.000 0.000 0.275 83 S C 0.942 175.565 174.600 0.039 0.000 1.299 83 S CA -0.152 58.010 58.200 -0.063 0.000 1.048 83 S CB 1.264 64.483 63.200 0.033 0.000 0.938 83 S HN 1.462 nan 8.310 nan 0.000 0.496 84 V N 3.714 123.572 119.914 -0.094 0.000 3.305 84 V HA 0.086 4.206 4.120 -0.000 0.000 0.269 84 V C 1.097 177.216 176.094 0.042 0.000 1.157 84 V CA 1.403 63.722 62.300 0.031 0.000 1.157 84 V CB -0.637 31.174 31.823 -0.019 0.000 0.772 84 V HN 0.937 nan 8.190 nan 0.000 0.498 85 V N -1.920 118.019 119.914 0.042 0.000 3.121 85 V HA 0.559 4.679 4.120 -0.000 0.000 0.344 85 V C 0.510 176.647 176.094 0.071 0.000 1.390 85 V CA 0.542 62.868 62.300 0.043 0.000 1.177 85 V CB -0.334 31.505 31.823 0.025 0.000 1.163 85 V HN 0.451 nan 8.190 nan 0.000 0.484 86 S N 0.996 116.767 115.700 0.118 0.000 2.524 86 S HA 0.562 5.032 4.470 -0.000 0.000 0.227 86 S C -1.829 172.884 174.600 0.188 0.000 1.304 86 S CA -0.830 57.455 58.200 0.142 0.000 1.185 86 S CB 1.757 65.049 63.200 0.153 0.000 1.104 86 S HN 0.246 nan 8.310 nan 0.000 0.475 87 P HA -0.137 nan 4.420 nan 0.000 0.215 87 P C 1.725 179.137 177.300 0.187 0.000 1.153 87 P CA 1.436 64.639 63.100 0.171 0.000 0.853 87 P CB -0.024 31.745 31.700 0.116 0.000 0.788 88 S N -1.165 114.623 115.700 0.146 0.000 2.387 88 S HA -0.184 4.286 4.470 -0.000 0.000 0.230 88 S C 2.083 176.792 174.600 0.182 0.000 1.035 88 S CA 1.745 60.024 58.200 0.132 0.000 1.014 88 S CB -1.584 61.680 63.200 0.107 0.000 0.836 88 S HN 0.073 nan 8.310 nan 0.000 0.466 89 S N 1.438 117.288 115.700 0.251 0.000 2.353 89 S HA -0.038 4.432 4.470 -0.000 0.000 0.222 89 S C 1.429 176.251 174.600 0.371 0.000 1.035 89 S CA 1.317 59.724 58.200 0.346 0.000 1.025 89 S CB -0.672 62.784 63.200 0.425 0.000 0.902 89 S HN 0.506 nan 8.310 nan 0.000 0.440 90 F N 2.749 122.748 119.950 0.081 0.000 2.065 90 F HA -0.152 4.375 4.527 0.000 0.000 0.298 90 F C 2.396 178.115 175.800 -0.136 0.000 1.112 90 F CA 1.482 59.317 58.000 -0.274 0.000 1.212 90 F CB -0.701 38.118 39.000 -0.301 0.000 0.975 90 F HN 0.101 nan 8.300 nan 0.000 0.476 91 E N 0.364 120.567 120.200 0.004 0.000 2.070 91 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 91 E C 1.991 178.545 176.600 -0.078 0.000 1.004 91 E CA 1.705 58.050 56.400 -0.093 0.000 0.805 91 E CB -0.935 28.756 29.700 -0.015 0.000 0.744 91 E HN 0.555 nan 8.360 nan 0.000 0.451 92 N N -0.220 118.498 118.700 0.029 0.000 2.364 92 N HA -0.117 4.622 4.740 -0.000 0.000 0.183 92 N C 1.797 177.346 175.510 0.064 0.000 1.022 92 N CA 0.720 53.776 53.050 0.010 0.000 0.883 92 N CB 0.141 38.699 38.487 0.119 0.000 0.965 92 N HN -0.066 nan 8.380 nan 0.000 0.438 93 V N 1.360 121.370 119.914 0.160 0.000 2.233 93 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 93 V C 2.755 178.835 176.094 -0.023 0.000 1.050 93 V CA 2.488 64.880 62.300 0.154 0.000 1.010 93 V CB -0.966 30.867 31.823 0.017 0.000 0.637 93 V HN 0.519 nan 8.190 nan 0.000 0.444 94 K N -0.228 120.081 120.400 -0.152 0.000 2.026 94 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 94 K C 1.960 178.474 176.600 -0.144 0.000 1.048 94 K CA 1.802 57.987 56.287 -0.168 0.000 0.929 94 K CB -0.613 31.748 32.500 -0.232 0.000 0.713 94 K HN 0.610 nan 8.250 nan 0.000 0.439 95 E N -0.481 119.627 120.200 -0.154 0.000 2.122 95 E HA -0.018 4.332 4.350 -0.000 0.000 0.190 95 E C 1.885 178.353 176.600 -0.220 0.000 0.977 95 E CA 1.279 57.581 56.400 -0.164 0.000 0.820 95 E CB 0.326 29.938 29.700 -0.146 0.000 0.770 95 E HN 0.655 nan 8.360 nan 0.000 0.462 96 K N -0.854 119.351 120.400 -0.325 0.000 2.353 96 K HA 0.050 4.370 4.320 -0.000 0.000 0.206 96 K C 1.870 178.197 176.600 -0.454 0.000 1.191 96 K CA -0.029 55.949 56.287 -0.514 0.000 0.897 96 K CB -0.010 31.967 32.500 -0.872 0.000 1.283 96 K HN -0.025 nan 8.250 nan 0.000 0.477 97 W N 0.918 122.188 121.300 -0.049 0.000 2.413 97 W HA -0.138 4.522 4.660 -0.000 0.000 0.315 97 W C 2.123 178.534 176.519 -0.180 0.000 1.186 97 W CA 0.733 58.037 57.345 -0.068 0.000 1.326 97 W CB -0.479 28.964 29.460 -0.029 0.000 1.153 97 W HN -0.025 nan 8.180 nan 0.000 0.489 98 V N 1.699 121.596 119.914 -0.029 0.000 2.427 98 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 98 V C -0.737 175.230 176.094 -0.212 0.000 1.051 98 V CA 1.678 63.802 62.300 -0.292 0.000 1.048 98 V CB -1.544 30.032 31.823 -0.411 0.000 0.666 98 V HN -0.129 nan 8.190 nan 0.000 0.456 99 P HA -0.242 nan 4.420 nan 0.000 0.215 99 P C 1.702 178.984 177.300 -0.030 0.000 1.163 99 P CA 2.418 65.463 63.100 -0.090 0.000 0.894 99 P CB -0.074 31.560 31.700 -0.111 0.000 0.791 100 E N -0.187 120.019 120.200 0.010 0.000 2.058 100 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 100 E C 1.959 178.710 176.600 0.251 0.000 0.997 100 E CA 1.527 58.035 56.400 0.179 0.000 0.801 100 E CB -0.569 29.277 29.700 0.242 0.000 0.746 100 E HN 0.249 nan 8.360 nan 0.000 0.450 101 I N -0.710 119.835 120.570 -0.042 0.000 2.353 101 I HA -0.115 4.054 4.170 -0.000 0.000 0.248 101 I C 2.509 178.448 176.117 -0.298 0.000 1.119 101 I CA 1.663 62.703 61.300 -0.434 0.000 1.417 101 I CB -0.817 36.459 38.000 -1.206 0.000 1.078 101 I HN 0.086 nan 8.210 nan 0.000 0.421 102 T N -2.345 112.082 114.554 -0.211 0.000 3.023 102 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 102 T C 1.965 176.671 174.700 0.011 0.000 1.093 102 T CA 1.088 63.132 62.100 -0.093 0.000 1.129 102 T CB -0.970 67.850 68.868 -0.080 0.000 0.899 102 T HN 0.593 nan 8.240 nan 0.000 0.491 103 H N 0.882 119.917 119.070 -0.058 0.000 2.267 103 H HA -0.167 4.389 4.556 -0.000 0.000 0.297 103 H C 2.143 177.406 175.328 -0.109 0.000 1.080 103 H CA 2.125 58.110 56.048 -0.105 0.000 1.278 103 H CB -0.248 29.412 29.762 -0.171 0.000 1.365 103 H HN 0.511 nan 8.280 nan 0.000 0.489 104 H N -0.951 118.093 119.070 -0.043 0.000 2.403 104 H HA 0.029 4.585 4.556 -0.000 0.000 0.298 104 H C 0.654 175.988 175.328 0.010 0.000 1.059 104 H CA 0.988 57.007 56.048 -0.049 0.000 1.363 104 H CB 0.167 30.060 29.762 0.218 0.000 1.410 104 H HN 0.241 nan 8.280 nan 0.000 0.528 105 C N 2.361 121.742 119.300 0.136 0.000 3.003 105 C HA 0.216 4.675 4.460 -0.000 0.000 0.241 105 C C -1.339 173.699 174.990 0.080 0.000 1.224 105 C CA -1.207 57.892 59.018 0.134 0.000 1.560 105 C CB 0.866 28.771 27.740 0.274 0.000 1.768 105 C HN 0.278 nan 8.230 nan 0.000 0.440 106 P HA -0.087 nan 4.420 nan 0.000 0.219 106 P C 1.427 178.776 177.300 0.081 0.000 1.146 106 P CA 1.362 64.490 63.100 0.047 0.000 0.808 106 P CB 0.244 31.959 31.700 0.025 0.000 0.779 107 K N -2.290 118.164 120.400 0.090 0.000 2.374 107 K HA 0.196 4.516 4.320 -0.000 0.000 0.202 107 K C 0.557 177.228 176.600 0.119 0.000 1.040 107 K CA 0.184 56.526 56.287 0.091 0.000 1.085 107 K CB -0.242 32.295 32.500 0.062 0.000 0.873 107 K HN 0.230 nan 8.250 nan 0.000 0.539 108 T N 3.820 118.478 114.554 0.172 0.000 2.794 108 T HA 0.269 4.619 4.350 -0.000 0.000 0.296 108 T C -2.431 172.437 174.700 0.280 0.000 0.949 108 T CA -1.267 60.964 62.100 0.218 0.000 1.101 108 T CB 1.026 70.086 68.868 0.321 0.000 0.905 108 T HN 0.108 nan 8.240 nan 0.000 0.516 109 P HA 0.393 nan 4.420 nan 0.000 0.272 109 P C -0.808 176.663 177.300 0.284 0.000 1.230 109 P CA -0.493 62.684 63.100 0.128 0.000 0.788 109 P CB 0.284 31.991 31.700 0.013 0.000 0.949 110 F N -0.631 119.387 119.950 0.112 0.000 2.613 110 F HA 0.727 5.254 4.527 -0.000 0.000 0.310 110 F C -1.841 174.008 175.800 0.082 0.000 1.085 110 F CA -1.466 56.613 58.000 0.132 0.000 0.945 110 F CB 0.689 39.772 39.000 0.139 0.000 1.298 110 F HN -0.088 nan 8.300 nan 0.000 0.455 111 L N 2.676 124.005 121.223 0.177 0.000 2.330 111 L HA 0.565 4.904 4.340 -0.000 0.000 0.271 111 L C -0.725 176.304 176.870 0.264 0.000 1.013 111 L CA -0.892 54.005 54.840 0.095 0.000 0.816 111 L CB 1.523 43.580 42.059 -0.003 0.000 1.287 111 L HN 0.607 nan 8.230 nan 0.000 0.435 112 L N 2.381 123.781 121.223 0.295 0.000 2.281 112 L HA 0.449 4.789 4.340 -0.000 0.000 0.285 112 L C -0.432 176.629 176.870 0.318 0.000 1.074 112 L CA 0.148 55.257 54.840 0.448 0.000 0.817 112 L CB 1.258 43.692 42.059 0.625 0.000 1.168 112 L HN 0.244 nan 8.230 nan 0.000 0.434 113 V N 3.376 123.421 119.914 0.218 0.000 2.357 113 V HA 0.585 4.705 4.120 -0.000 0.000 0.284 113 V C 0.671 176.622 176.094 -0.238 0.000 1.018 113 V CA -0.785 61.459 62.300 -0.093 0.000 0.841 113 V CB 1.227 32.951 31.823 -0.166 0.000 0.991 113 V HN 0.831 nan 8.190 nan 0.000 0.437 114 G N 3.155 111.713 108.800 -0.404 0.000 2.353 114 G HA2 0.557 4.517 3.960 -0.000 0.000 0.284 114 G HA3 0.557 4.517 3.960 -0.000 0.000 0.284 114 G C 0.161 174.775 174.900 -0.477 0.000 1.172 114 G CA 0.057 44.727 45.100 -0.716 0.000 0.854 114 G HN 0.777 nan 8.290 nan 0.000 0.485 115 T N -0.496 113.777 114.554 -0.469 0.000 2.938 115 T HA 0.462 4.812 4.350 -0.000 0.000 0.285 115 T C 0.437 175.042 174.700 -0.158 0.000 1.028 115 T CA -0.466 61.488 62.100 -0.244 0.000 1.005 115 T CB 1.353 70.116 68.868 -0.175 0.000 1.157 115 T HN 0.649 nan 8.240 nan 0.000 0.550 116 Q N -0.094 119.654 119.800 -0.087 0.000 2.457 116 Q HA -0.192 4.148 4.340 -0.000 0.000 0.283 116 Q C 1.173 177.148 176.000 -0.041 0.000 1.234 116 Q CA 0.701 56.478 55.803 -0.044 0.000 0.877 116 Q CB -1.783 26.939 28.738 -0.026 0.000 1.250 116 Q HN 0.819 nan 8.270 nan 0.000 0.481 117 I N -2.194 118.345 120.570 -0.052 0.000 2.700 117 I HA -0.206 3.964 4.170 -0.000 0.000 0.261 117 I C 1.744 177.851 176.117 -0.016 0.000 1.219 117 I CA 1.778 63.058 61.300 -0.034 0.000 1.463 117 I CB -0.409 37.569 38.000 -0.037 0.000 1.092 117 I HN 0.231 nan 8.210 nan 0.000 0.452 118 D N 1.957 122.350 120.400 -0.011 0.000 2.348 118 D HA -0.160 4.480 4.640 -0.000 0.000 0.216 118 D C 1.909 178.206 176.300 -0.004 0.000 0.970 118 D CA 0.828 54.825 54.000 -0.004 0.000 0.889 118 D CB -0.264 40.536 40.800 0.000 0.000 0.912 118 D HN 0.515 nan 8.370 nan 0.000 0.524 119 L N -0.080 121.140 121.223 -0.004 0.000 2.554 119 L HA 0.130 4.470 4.340 -0.000 0.000 0.226 119 L C 2.590 179.460 176.870 0.001 0.000 1.137 119 L CA -0.057 54.783 54.840 -0.000 0.000 0.863 119 L CB -0.100 41.961 42.059 0.003 0.000 0.985 119 L HN -0.147 nan 8.230 nan 0.000 0.451 120 R N -0.093 120.407 120.500 -0.001 0.000 2.193 120 R HA -0.158 4.182 4.340 -0.000 0.000 0.229 120 R C 1.387 177.688 176.300 0.002 0.000 1.110 120 R CA 1.066 57.167 56.100 0.001 0.000 0.988 120 R CB -0.079 30.221 30.300 0.001 0.000 0.871 120 R HN 0.259 nan 8.270 nan 0.000 0.458 121 D N 0.482 120.883 120.400 0.001 0.000 2.346 121 D HA -0.062 4.578 4.640 -0.000 0.000 0.206 121 D C -0.370 175.931 176.300 0.000 0.000 1.001 121 D CA 0.212 54.212 54.000 0.001 0.000 0.871 121 D CB -0.024 40.775 40.800 -0.001 0.000 0.943 121 D HN -0.016 nan 8.370 nan 0.000 0.518 122 D N 0.121 120.522 120.400 0.001 0.000 2.401 122 D HA 0.027 4.667 4.640 -0.000 0.000 0.254 122 D C -1.597 174.704 176.300 0.003 0.000 1.192 122 D CA -1.384 52.617 54.000 0.001 0.000 0.885 122 D CB 1.682 42.483 40.800 0.002 0.000 1.147 122 D HN -0.013 nan 8.370 nan 0.000 0.478 123 P HA -0.129 nan 4.420 nan 0.000 0.215 123 P C 1.361 178.664 177.300 0.005 0.000 1.157 123 P CA 0.679 63.781 63.100 0.003 0.000 0.863 123 P CB 0.118 31.819 31.700 0.002 0.000 0.787 124 S N -1.412 114.291 115.700 0.005 0.000 2.368 124 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 124 S C 1.961 176.567 174.600 0.010 0.000 1.030 124 S CA 2.130 60.334 58.200 0.007 0.000 0.999 124 S CB -1.400 61.803 63.200 0.006 0.000 0.844 124 S HN 0.117 nan 8.310 nan 0.000 0.459 125 T N 2.199 116.759 114.554 0.010 0.000 2.746 125 T HA 0.048 4.398 4.350 -0.000 0.000 0.267 125 T C 1.721 176.429 174.700 0.014 0.000 1.039 125 T CA 1.306 63.414 62.100 0.014 0.000 1.142 125 T CB -0.310 68.566 68.868 0.013 0.000 0.866 125 T HN 0.361 nan 8.240 nan 0.000 0.444 126 I N 1.183 121.759 120.570 0.011 0.000 2.286 126 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 126 I C 3.111 179.235 176.117 0.011 0.000 1.115 126 I CA 1.700 63.006 61.300 0.011 0.000 1.392 126 I CB -0.539 37.465 38.000 0.008 0.000 1.065 126 I HN 0.406 nan 8.210 nan 0.000 0.418 127 E N 1.339 121.545 120.200 0.010 0.000 2.047 127 E HA -0.277 4.073 4.350 -0.000 0.000 0.191 127 E C 2.413 179.020 176.600 0.013 0.000 0.987 127 E CA 1.935 58.341 56.400 0.010 0.000 0.799 127 E CB -0.995 28.710 29.700 0.009 0.000 0.752 127 E HN 0.569 nan 8.360 nan 0.000 0.449 128 K N 0.607 121.015 120.400 0.015 0.000 2.063 128 K HA 0.036 4.356 4.320 -0.000 0.000 0.208 128 K C 2.415 179.027 176.600 0.020 0.000 1.048 128 K CA 1.548 57.846 56.287 0.018 0.000 0.928 128 K CB -1.018 31.494 32.500 0.020 0.000 0.713 128 K HN 0.449 nan 8.250 nan 0.000 0.442 129 L N -0.246 120.990 121.223 0.021 0.000 2.056 129 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 129 L C 3.180 180.062 176.870 0.020 0.000 1.078 129 L CA 1.069 55.922 54.840 0.023 0.000 0.749 129 L CB -0.565 41.508 42.059 0.024 0.000 0.901 129 L HN 0.481 nan 8.230 nan 0.000 0.433 130 A N 0.287 123.117 122.820 0.016 0.000 1.892 130 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 130 A C 2.243 179.835 177.584 0.014 0.000 1.188 130 A CA 1.848 53.893 52.037 0.014 0.000 0.631 130 A CB -0.475 18.532 19.000 0.011 0.000 0.822 130 A HN 0.322 nan 8.150 nan 0.000 0.447 131 K N -0.616 119.792 120.400 0.014 0.000 2.519 131 K HA -0.090 4.230 4.320 -0.000 0.000 0.196 131 K C 1.105 177.714 176.600 0.015 0.000 1.041 131 K CA 1.049 57.344 56.287 0.013 0.000 0.954 131 K CB -0.225 32.283 32.500 0.013 0.000 0.774 131 K HN 0.611 nan 8.250 nan 0.000 0.480 132 N N 0.243 118.954 118.700 0.018 0.000 2.235 132 N HA -0.041 4.699 4.740 -0.000 0.000 0.231 132 N C -1.031 174.491 175.510 0.019 0.000 1.177 132 N CA 0.004 53.066 53.050 0.019 0.000 0.874 132 N CB 0.433 38.934 38.487 0.023 0.000 1.097 132 N HN -0.232 nan 8.380 nan 0.000 0.518 133 K N 0.386 120.796 120.400 0.016 0.000 3.096 133 K HA -0.177 4.143 4.320 -0.000 0.000 0.266 133 K C -0.762 175.849 176.600 0.019 0.000 1.043 133 K CA 0.902 57.198 56.287 0.016 0.000 0.758 133 K CB -2.043 30.465 32.500 0.014 0.000 1.260 133 K HN 0.639 nan 8.250 nan 0.000 0.481 134 Q N -1.011 118.802 119.800 0.021 0.000 2.433 134 Q HA 0.780 5.120 4.340 -0.000 0.000 0.279 134 Q C -0.164 175.848 176.000 0.019 0.000 1.105 134 Q CA -0.340 55.478 55.803 0.024 0.000 0.815 134 Q CB 2.309 31.067 28.738 0.032 0.000 1.403 134 Q HN 0.389 nan 8.270 nan 0.000 0.435 135 K N 0.728 121.138 120.400 0.017 0.000 2.443 135 K HA 0.700 5.020 4.320 -0.000 0.000 0.251 135 K C -2.918 173.685 176.600 0.004 0.000 0.972 135 K CA -1.776 54.517 56.287 0.010 0.000 0.833 135 K CB 0.411 32.915 32.500 0.006 0.000 1.317 135 K HN 0.366 nan 8.250 nan 0.000 0.441 136 P HA 0.142 nan 4.420 nan 0.000 0.266 136 P C -0.148 177.130 177.300 -0.037 0.000 1.195 136 P CA -0.555 62.541 63.100 -0.007 0.000 0.768 136 P CB 0.128 31.827 31.700 -0.002 0.000 0.838 137 I N 2.065 122.586 120.570 -0.082 0.000 2.752 137 I HA -0.025 4.145 4.170 -0.000 0.000 0.289 137 I C 1.312 177.366 176.117 -0.105 0.000 1.197 137 I CA 0.733 61.921 61.300 -0.186 0.000 1.432 137 I CB -0.759 36.978 38.000 -0.438 0.000 1.359 137 I HN 0.420 nan 8.210 nan 0.000 0.571 138 T N 4.317 118.813 114.554 -0.097 0.000 2.927 138 T HA 0.380 4.730 4.350 -0.000 0.000 0.281 138 T C -1.821 172.844 174.700 -0.057 0.000 0.998 138 T CA -1.760 60.314 62.100 -0.044 0.000 1.019 138 T CB 1.550 70.405 68.868 -0.023 0.000 1.061 138 T HN 0.299 nan 8.240 nan 0.000 0.518 139 P HA -0.068 nan 4.420 nan 0.000 0.215 139 P C 1.286 178.559 177.300 -0.044 0.000 1.153 139 P CA 1.007 64.142 63.100 0.059 0.000 0.853 139 P CB 0.059 31.848 31.700 0.149 0.000 0.788 140 E N -0.918 119.274 120.200 -0.014 0.000 2.049 140 E HA -0.206 4.144 4.350 -0.000 0.000 0.198 140 E C 2.198 178.775 176.600 -0.038 0.000 1.007 140 E CA 2.108 58.499 56.400 -0.014 0.000 0.809 140 E CB -1.523 28.176 29.700 -0.002 0.000 0.749 140 E HN 0.224 nan 8.360 nan 0.000 0.450 141 T N -0.828 113.696 114.554 -0.049 0.000 2.867 141 T HA -0.062 4.288 4.350 -0.000 0.000 0.268 141 T C 1.793 176.489 174.700 -0.006 0.000 1.057 141 T CA 1.444 63.535 62.100 -0.014 0.000 1.136 141 T CB -0.225 68.645 68.868 0.005 0.000 0.874 141 T HN 0.200 nan 8.240 nan 0.000 0.466 142 A N 0.753 123.445 122.820 -0.215 0.000 1.929 142 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 142 A C 2.169 179.531 177.584 -0.370 0.000 1.176 142 A CA 1.649 53.435 52.037 -0.419 0.000 0.628 142 A CB -0.643 17.637 19.000 -1.201 0.000 0.816 142 A HN 0.665 nan 8.150 nan 0.000 0.444 143 E N -0.292 119.748 120.200 -0.267 0.000 2.085 143 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 143 E C 2.055 178.653 176.600 -0.003 0.000 0.994 143 E CA 1.564 57.941 56.400 -0.039 0.000 0.801 143 E CB -0.071 29.649 29.700 0.033 0.000 0.743 143 E HN 0.497 nan 8.360 nan 0.000 0.453 144 K N 1.383 121.776 120.400 -0.011 0.000 1.987 144 K HA -0.169 4.151 4.320 -0.000 0.000 0.216 144 K C 1.935 178.536 176.600 0.001 0.000 1.051 144 K CA 1.413 57.701 56.287 0.002 0.000 0.942 144 K CB -0.845 31.658 32.500 0.006 0.000 0.722 144 K HN 0.139 nan 8.250 nan 0.000 0.444 145 L N -0.014 121.207 121.223 -0.003 0.000 2.089 145 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 145 L C 2.201 179.083 176.870 0.020 0.000 1.079 145 L CA 1.890 56.705 54.840 -0.041 0.000 0.758 145 L CB -0.685 41.295 42.059 -0.131 0.000 0.891 145 L HN 0.452 nan 8.230 nan 0.000 0.433 146 A N 0.783 123.637 122.820 0.057 0.000 1.898 146 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 146 A C 2.214 179.829 177.584 0.052 0.000 1.181 146 A CA 1.553 53.651 52.037 0.102 0.000 0.620 146 A CB -0.472 18.617 19.000 0.148 0.000 0.819 146 A HN 0.639 nan 8.150 nan 0.000 0.442 147 R N -0.830 119.689 120.500 0.031 0.000 2.115 147 R HA -0.046 4.294 4.340 -0.000 0.000 0.226 147 R C 0.932 177.242 176.300 0.016 0.000 1.100 147 R CA 1.484 57.593 56.100 0.014 0.000 0.980 147 R CB -0.544 29.763 30.300 0.011 0.000 0.875 147 R HN 0.253 nan 8.270 nan 0.000 0.445 148 D N 1.244 121.654 120.400 0.017 0.000 2.183 148 D HA -0.025 4.615 4.640 -0.000 0.000 0.203 148 D C 1.940 178.260 176.300 0.033 0.000 0.969 148 D CA 0.907 54.914 54.000 0.012 0.000 0.842 148 D CB 0.064 40.859 40.800 -0.009 0.000 0.957 148 D HN 0.237 nan 8.370 nan 0.000 0.484 149 L N -0.264 121.000 121.223 0.068 0.000 2.492 149 L HA 0.004 4.344 4.340 -0.000 0.000 0.223 149 L C 1.403 178.409 176.870 0.227 0.000 1.132 149 L CA 0.679 55.605 54.840 0.143 0.000 0.850 149 L CB -0.289 41.886 42.059 0.193 0.000 0.966 149 L HN 0.108 nan 8.230 nan 0.000 0.454 150 K N -0.678 119.787 120.400 0.108 0.000 3.399 150 K HA -0.087 4.233 4.320 -0.000 0.000 0.298 150 K C 0.332 176.793 176.600 -0.231 0.000 1.326 150 K CA 0.671 56.972 56.287 0.024 0.000 0.874 150 K CB -2.765 29.791 32.500 0.093 0.000 1.403 150 K HN 0.421 nan 8.250 nan 0.000 0.492 151 A N 0.321 122.941 122.820 -0.333 0.000 2.462 151 A HA 0.605 4.925 4.320 -0.000 0.000 0.243 151 A C 1.893 179.207 177.584 -0.450 0.000 1.076 151 A CA 0.251 51.770 52.037 -0.863 0.000 0.773 151 A CB 0.769 19.616 19.000 -0.255 0.000 1.010 151 A HN 1.237 nan 8.150 nan 0.000 0.493 152 V N 1.949 121.583 119.914 -0.466 0.000 2.282 152 V HA -0.176 3.944 4.120 -0.000 0.000 0.249 152 V C 1.172 177.193 176.094 -0.121 0.000 1.057 152 V CA 2.656 64.823 62.300 -0.222 0.000 1.032 152 V CB -1.236 30.483 31.823 -0.173 0.000 0.645 152 V HN 1.106 nan 8.190 nan 0.000 0.447 153 K N -2.193 118.153 120.400 -0.090 0.000 2.680 153 K HA 0.339 4.659 4.320 -0.000 0.000 0.295 153 K C -1.543 175.114 176.600 0.094 0.000 1.052 153 K CA -0.862 55.428 56.287 0.006 0.000 0.863 153 K CB 1.327 33.826 32.500 -0.003 0.000 1.549 153 K HN -0.112 nan 8.250 nan 0.000 0.391 154 Y N 1.352 121.660 120.300 0.012 0.000 2.341 154 Y HA 0.553 5.103 4.550 -0.000 0.000 0.337 154 Y C -1.000 174.907 175.900 0.011 0.000 1.014 154 Y CA -0.475 57.658 58.100 0.054 0.000 1.111 154 Y CB 1.655 40.178 38.460 0.104 0.000 1.194 154 Y HN 0.606 nan 8.280 nan 0.000 0.462 155 V N 3.161 122.660 119.914 -0.692 0.000 2.962 155 V HA 0.845 4.964 4.120 -0.000 0.000 0.313 155 V C -1.289 174.259 176.094 -0.910 0.000 1.099 155 V CA -0.930 60.973 62.300 -0.660 0.000 0.971 155 V CB 1.809 33.404 31.823 -0.379 0.000 1.028 155 V HN 0.903 nan 8.190 nan 0.000 0.430 156 E N 1.875 121.701 120.200 -0.623 0.000 2.433 156 E HA 0.852 5.202 4.350 -0.000 0.000 0.278 156 E C -1.016 175.421 176.600 -0.271 0.000 0.976 156 E CA -0.709 55.414 56.400 -0.461 0.000 0.793 156 E CB 2.285 31.776 29.700 -0.348 0.000 1.311 156 E HN 1.693 nan 8.360 nan 0.000 0.460 157 C N -0.585 118.590 119.300 -0.207 0.000 3.312 157 C HA 0.834 5.294 4.460 -0.000 0.000 0.332 157 C C -1.053 173.887 174.990 -0.083 0.000 1.340 157 C CA -0.658 58.281 59.018 -0.132 0.000 1.265 157 C CB 1.150 28.802 27.740 -0.147 0.000 1.563 157 C HN 0.710 nan 8.230 nan 0.000 0.471 158 S N 0.373 116.054 115.700 -0.031 0.000 2.640 158 S HA 0.629 5.099 4.470 -0.000 0.000 0.320 158 S C 0.911 175.538 174.600 0.044 0.000 1.097 158 S CA 0.308 58.508 58.200 0.001 0.000 1.092 158 S CB 1.210 64.416 63.200 0.012 0.000 0.988 158 S HN 2.081 nan 8.310 nan 0.000 0.470 159 A N 4.969 127.821 122.820 0.055 0.000 1.978 159 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 159 A C 1.911 179.581 177.584 0.143 0.000 1.170 159 A CA 1.589 53.688 52.037 0.104 0.000 0.636 159 A CB -0.664 18.396 19.000 0.101 0.000 0.810 159 A HN 0.863 nan 8.150 nan 0.000 0.448 160 L N 0.403 121.688 121.223 0.104 0.000 1.988 160 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 160 L C 2.587 179.530 176.870 0.121 0.000 1.071 160 L CA 3.127 58.026 54.840 0.099 0.000 0.744 160 L CB -1.200 40.882 42.059 0.038 0.000 0.893 160 L HN 0.518 nan 8.230 nan 0.000 0.433 161 T N -4.798 109.813 114.554 0.094 0.000 3.081 161 T HA 0.035 4.385 4.350 -0.000 0.000 0.255 161 T C 1.008 175.807 174.700 0.165 0.000 1.113 161 T CA 0.498 62.657 62.100 0.098 0.000 1.082 161 T CB 0.100 68.997 68.868 0.048 0.000 0.939 161 T HN 0.509 nan 8.240 nan 0.000 0.506 162 Q N -0.607 119.292 119.800 0.165 0.000 2.342 162 Q HA -0.161 4.179 4.340 -0.000 0.000 0.196 162 Q C 0.108 176.162 176.000 0.090 0.000 0.629 162 Q CA 1.131 57.021 55.803 0.145 0.000 1.365 162 Q CB -1.743 27.098 28.738 0.172 0.000 1.406 162 Q HN 0.756 nan 8.270 nan 0.000 0.840 163 K N 0.723 121.162 120.400 0.065 0.000 2.447 163 K HA 0.220 4.539 4.320 -0.000 0.000 0.281 163 K C 1.284 177.885 176.600 0.001 0.000 1.031 163 K CA 1.312 57.617 56.287 0.031 0.000 1.019 163 K CB -0.045 32.467 32.500 0.019 0.000 0.918 163 K HN 0.350 nan 8.250 nan 0.000 0.476 164 G N 3.449 112.242 108.800 -0.012 0.000 2.212 164 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.266 164 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.266 164 G C 0.537 175.393 174.900 -0.073 0.000 0.978 164 G CA 0.436 45.502 45.100 -0.057 0.000 0.632 164 G HN 0.611 nan 8.290 nan 0.000 0.537 165 L N 1.193 122.413 121.223 -0.006 0.000 1.994 165 L HA 0.155 4.495 4.340 -0.000 0.000 0.208 165 L C 2.743 179.636 176.870 0.039 0.000 1.071 165 L CA 3.233 58.093 54.840 0.033 0.000 0.745 165 L CB -0.570 41.584 42.059 0.158 0.000 0.892 165 L HN 0.438 nan 8.230 nan 0.000 0.431 166 K N -0.622 119.856 120.400 0.130 0.000 2.032 166 K HA -0.271 4.049 4.320 -0.000 0.000 0.209 166 K C 2.138 178.757 176.600 0.031 0.000 1.048 166 K CA 1.893 58.289 56.287 0.183 0.000 0.927 166 K CB -0.499 32.117 32.500 0.193 0.000 0.712 166 K HN 0.524 nan 8.250 nan 0.000 0.441 167 N N 0.569 119.251 118.700 -0.030 0.000 2.149 167 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 167 N C 1.765 177.164 175.510 -0.185 0.000 1.019 167 N CA 1.441 54.442 53.050 -0.081 0.000 0.857 167 N CB 0.005 38.442 38.487 -0.083 0.000 0.997 167 N HN 0.081 nan 8.380 nan 0.000 0.426 168 V N 0.693 120.410 119.914 -0.329 0.000 2.282 168 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 168 V C 1.753 177.475 176.094 -0.620 0.000 1.057 168 V CA 1.811 63.770 62.300 -0.569 0.000 1.032 168 V CB -0.725 30.563 31.823 -0.891 0.000 0.645 168 V HN 0.255 nan 8.190 nan 0.000 0.447 169 F N -0.366 119.395 119.950 -0.316 0.000 2.512 169 F HA 0.027 4.554 4.527 -0.000 0.000 0.296 169 F C 2.150 177.857 175.800 -0.154 0.000 1.110 169 F CA 0.643 58.475 58.000 -0.281 0.000 1.446 169 F CB -0.573 38.138 39.000 -0.482 0.000 1.092 169 F HN 0.145 nan 8.300 nan 0.000 0.554 170 D N 0.663 121.071 120.400 0.013 0.000 2.123 170 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 170 D C 2.089 178.360 176.300 -0.048 0.000 0.992 170 D CA 1.266 55.268 54.000 0.004 0.000 0.833 170 D CB -0.222 40.582 40.800 0.007 0.000 0.954 170 D HN 0.261 nan 8.370 nan 0.000 0.455 171 E N 0.510 120.656 120.200 -0.090 0.000 2.106 171 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 171 E C 2.108 178.651 176.600 -0.095 0.000 0.984 171 E CA 0.654 56.995 56.400 -0.099 0.000 0.806 171 E CB -0.180 29.446 29.700 -0.124 0.000 0.750 171 E HN 0.203 nan 8.360 nan 0.000 0.458 172 A N 1.184 123.944 122.820 -0.101 0.000 1.933 172 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 172 A C 2.277 179.825 177.584 -0.060 0.000 1.175 172 A CA 1.063 53.060 52.037 -0.067 0.000 0.628 172 A CB -0.542 18.434 19.000 -0.039 0.000 0.814 172 A HN 0.149 nan 8.150 nan 0.000 0.444 173 I N -0.640 119.888 120.570 -0.070 0.000 2.233 173 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 173 I C 2.306 178.319 176.117 -0.174 0.000 1.093 173 I CA 0.812 62.027 61.300 -0.142 0.000 1.380 173 I CB -0.296 37.592 38.000 -0.187 0.000 1.067 173 I HN 0.260 nan 8.210 nan 0.000 0.413 174 L N 0.634 121.778 121.223 -0.131 0.000 2.081 174 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 174 L C 2.753 179.570 176.870 -0.088 0.000 1.080 174 L CA 1.540 56.315 54.840 -0.107 0.000 0.754 174 L CB -0.695 41.320 42.059 -0.073 0.000 0.893 174 L HN 0.288 nan 8.230 nan 0.000 0.433 175 A N -0.426 122.347 122.820 -0.079 0.000 1.929 175 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 175 A C 2.472 180.023 177.584 -0.055 0.000 1.176 175 A CA 1.334 53.333 52.037 -0.063 0.000 0.628 175 A CB -0.560 18.405 19.000 -0.059 0.000 0.816 175 A HN 0.386 nan 8.150 nan 0.000 0.444 176 A N -0.666 122.114 122.820 -0.067 0.000 2.067 176 A HA 0.272 4.592 4.320 -0.000 0.000 0.219 176 A C 1.215 178.762 177.584 -0.061 0.000 1.158 176 A CA 0.470 52.471 52.037 -0.060 0.000 0.661 176 A CB -0.382 18.576 19.000 -0.070 0.000 0.801 176 A HN 0.459 nan 8.150 nan 0.000 0.452 177 L N 0.000 121.173 121.223 -0.083 0.000 2.949 177 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 177 L CA 0.000 54.799 54.840 -0.069 0.000 0.813 177 L CB 0.000 41.993 42.059 -0.109 0.000 0.961 177 L HN 0.000 nan 8.230 nan 0.000 0.502