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 1wpn_1_B DATA FIRST_RESID 2 DATA SEQUENCE EKILIFGHQN PDTDTICSAI AYADLKNKLG FNAEPVRLGQ VNGETQYALD DATA SEQUENCE YFKQESPRLV ETAANEVNGV ILVDHNERQQ SIKDIEEVQV LEVIDHHRIA DATA SEQUENCE NFETAEPLYY RAEPVGCTAT ILNKMYKENN VKIEKEIAGL MLSAIISDSL DATA SEQUENCE LFKSPTCTDQ DVAAAKELAE IAGVDAEEYG LNMLKAG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.623 176.600 0.039 0.000 1.382 2 E CA 0.000 56.422 56.400 0.037 0.000 0.976 2 E CB 0.000 29.723 29.700 0.038 0.000 0.812 3 K N 2.572 122.991 120.400 0.032 0.000 2.350 3 K HA 0.336 4.656 4.320 -0.001 0.000 0.279 3 K C 0.507 177.125 176.600 0.029 0.000 1.027 3 K CA -0.108 56.197 56.287 0.031 0.000 0.969 3 K CB 0.292 32.810 32.500 0.029 0.000 0.954 3 K HN 0.268 nan 8.250 nan 0.000 0.474 4 I N 1.611 122.194 120.570 0.021 0.000 2.740 4 I HA 0.429 4.599 4.170 -0.001 0.000 0.303 4 I C -1.116 175.023 176.117 0.038 0.000 1.044 4 I CA -1.253 60.059 61.300 0.019 0.000 1.064 4 I CB 1.614 39.599 38.000 -0.025 0.000 1.249 4 I HN 0.402 nan 8.210 nan 0.000 0.433 5 L N 4.938 126.211 121.223 0.084 0.000 2.322 5 L HA 0.598 4.938 4.340 -0.001 0.000 0.279 5 L C -0.522 176.409 176.870 0.102 0.000 1.036 5 L CA -0.745 54.185 54.840 0.151 0.000 0.807 5 L CB 1.950 44.183 42.059 0.290 0.000 1.226 5 L HN 0.517 nan 8.230 nan 0.000 0.433 6 I N 3.071 123.704 120.570 0.104 0.000 2.436 6 I HA 0.490 4.660 4.170 -0.001 0.000 0.289 6 I C -0.947 175.247 176.117 0.128 0.000 1.010 6 I CA -0.504 60.791 61.300 -0.009 0.000 1.098 6 I CB 1.517 39.516 38.000 -0.001 0.000 1.266 6 I HN 0.432 nan 8.210 nan 0.000 0.434 7 F N 2.967 122.976 119.950 0.098 0.000 2.668 7 F HA 0.874 5.401 4.527 -0.001 0.000 0.309 7 F C 0.094 175.983 175.800 0.149 0.000 1.117 7 F CA -0.850 57.204 58.000 0.089 0.000 0.951 7 F CB 0.769 39.809 39.000 0.067 0.000 1.323 7 F HN 0.428 nan 8.300 nan 0.000 0.451 8 G N -0.566 108.387 108.800 0.254 0.000 2.641 8 G HA2 0.502 4.462 3.960 -0.001 0.000 0.239 8 G HA3 0.502 4.462 3.960 -0.001 0.000 0.239 8 G C -1.109 173.685 174.900 -0.177 0.000 1.402 8 G CA -0.577 44.578 45.100 0.092 0.000 1.046 8 G HN 1.039 nan 8.290 nan 0.000 0.565 9 H N -1.283 117.596 119.070 -0.318 0.000 2.544 9 H HA 0.495 5.051 4.556 0.001 0.000 0.365 9 H C 0.373 175.583 175.328 -0.197 0.000 1.268 9 H CA -0.637 55.112 56.048 -0.499 0.000 1.400 9 H CB 0.160 29.692 29.762 -0.384 0.000 1.538 9 H HN 0.417 nan 8.280 nan 0.000 0.597 10 Q N 0.407 120.223 119.800 0.027 0.000 2.479 10 Q HA -0.020 4.320 4.340 -0.001 0.000 0.267 10 Q C -0.107 175.984 176.000 0.151 0.000 1.071 10 Q CA 0.043 55.873 55.803 0.046 0.000 0.935 10 Q CB 0.170 28.915 28.738 0.012 0.000 1.295 10 Q HN 0.674 nan 8.270 nan 0.000 0.476 11 N N 0.330 119.080 118.700 0.083 0.000 2.696 11 N HA -0.117 4.623 4.740 -0.001 0.000 0.256 11 N C -2.569 173.041 175.510 0.167 0.000 1.031 11 N CA 0.358 53.464 53.050 0.094 0.000 0.730 11 N CB -1.224 37.297 38.487 0.057 0.000 0.894 11 N HN 0.385 nan 8.380 nan 0.000 0.544 12 P HA 0.064 nan 4.420 nan 0.000 0.268 12 P C 0.081 177.416 177.300 0.057 0.000 1.205 12 P CA 0.314 63.407 63.100 -0.012 0.000 0.771 12 P CB 0.624 32.295 31.700 -0.048 0.000 0.858 13 D N 0.038 120.472 120.400 0.056 0.000 2.494 13 D HA 0.218 4.858 4.640 -0.001 0.000 0.259 13 D C 0.983 177.311 176.300 0.047 0.000 1.109 13 D CA -0.667 53.387 54.000 0.091 0.000 1.040 13 D CB -0.493 40.411 40.800 0.174 0.000 1.175 13 D HN 0.119 nan 8.370 nan 0.000 0.584 14 T N -0.790 113.804 114.554 0.067 0.000 2.720 14 T HA -0.187 4.163 4.350 -0.001 0.000 0.268 14 T C 1.146 175.883 174.700 0.063 0.000 1.037 14 T CA 1.855 63.995 62.100 0.068 0.000 1.144 14 T CB -0.402 68.511 68.868 0.076 0.000 0.864 14 T HN 0.563 nan 8.240 nan 0.000 0.444 15 D N 0.493 120.938 120.400 0.074 0.000 2.117 15 D HA -0.091 4.549 4.640 -0.001 0.000 0.197 15 D C 2.288 178.622 176.300 0.056 0.000 0.987 15 D CA 1.227 55.275 54.000 0.080 0.000 0.829 15 D CB -0.440 40.442 40.800 0.136 0.000 0.961 15 D HN 0.220 nan 8.370 nan 0.000 0.460 16 T N -0.116 114.434 114.554 -0.007 0.000 2.833 16 T HA -0.059 4.290 4.350 -0.001 0.000 0.269 16 T C 1.747 176.425 174.700 -0.035 0.000 1.054 16 T CA 0.531 62.567 62.100 -0.108 0.000 1.135 16 T CB 0.015 68.578 68.868 -0.510 0.000 0.869 16 T HN 0.121 nan 8.240 nan 0.000 0.466 17 I N 0.429 120.995 120.570 -0.007 0.000 2.277 17 I HA -0.047 4.123 4.170 -0.001 0.000 0.243 17 I C 2.652 178.804 176.117 0.058 0.000 1.094 17 I CA 0.821 62.140 61.300 0.032 0.000 1.393 17 I CB -1.378 36.646 38.000 0.040 0.000 1.078 17 I HN 0.320 nan 8.210 nan 0.000 0.417 18 C N 0.371 119.708 119.300 0.062 0.000 2.457 18 C HA -0.055 4.404 4.460 -0.001 0.000 0.278 18 C C 3.112 178.146 174.990 0.073 0.000 1.309 18 C CA 0.779 59.838 59.018 0.068 0.000 1.735 18 C CB -0.841 26.937 27.740 0.064 0.000 1.992 18 C HN 0.471 nan 8.230 nan 0.000 0.493 19 S N 0.839 116.582 115.700 0.070 0.000 2.428 19 S HA -0.023 4.447 4.470 -0.001 0.000 0.230 19 S C 2.129 176.796 174.600 0.113 0.000 1.014 19 S CA 1.061 59.310 58.200 0.082 0.000 0.957 19 S CB -0.283 62.954 63.200 0.062 0.000 0.784 19 S HN 0.702 nan 8.310 nan 0.000 0.499 20 A N 1.630 124.512 122.820 0.102 0.000 1.873 20 A HA -0.021 4.299 4.320 -0.001 0.000 0.215 20 A C 2.016 179.670 177.584 0.116 0.000 1.186 20 A CA 1.102 53.209 52.037 0.116 0.000 0.616 20 A CB -0.645 18.423 19.000 0.113 0.000 0.823 20 A HN 0.474 nan 8.150 nan 0.000 0.442 21 I N -0.258 120.373 120.570 0.102 0.000 2.179 21 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 21 I C 2.984 179.173 176.117 0.120 0.000 1.088 21 I CA 1.097 62.454 61.300 0.095 0.000 1.357 21 I CB -0.341 37.709 38.000 0.083 0.000 1.051 21 I HN 0.358 nan 8.210 nan 0.000 0.409 22 A N 0.033 122.941 122.820 0.147 0.000 1.877 22 A HA -0.271 4.049 4.320 -0.001 0.000 0.216 22 A C 2.328 180.073 177.584 0.269 0.000 1.186 22 A CA 1.524 53.696 52.037 0.224 0.000 0.620 22 A CB -1.008 18.126 19.000 0.223 0.000 0.822 22 A HN 0.467 nan 8.150 nan 0.000 0.443 23 Y N 0.637 120.965 120.300 0.046 0.000 2.242 23 Y HA -0.033 4.518 4.550 0.000 0.000 0.291 23 Y C 2.714 178.590 175.900 -0.040 0.000 1.137 23 Y CA 0.525 58.604 58.100 -0.034 0.000 1.181 23 Y CB -0.826 37.604 38.460 -0.050 0.000 0.989 23 Y HN 0.322 nan 8.280 nan 0.000 0.527 24 A N -0.206 122.620 122.820 0.009 0.000 1.933 24 A HA -0.251 4.069 4.320 -0.001 0.000 0.218 24 A C 2.030 179.597 177.584 -0.028 0.000 1.175 24 A CA 2.012 54.012 52.037 -0.062 0.000 0.628 24 A CB -1.063 17.937 19.000 0.000 0.000 0.814 24 A HN 0.554 nan 8.150 nan 0.000 0.444 25 D N -0.707 119.724 120.400 0.050 0.000 2.097 25 D HA -0.173 4.466 4.640 -0.001 0.000 0.195 25 D C 1.783 178.107 176.300 0.039 0.000 0.989 25 D CA 1.475 55.525 54.000 0.083 0.000 0.827 25 D CB -0.188 40.715 40.800 0.171 0.000 0.966 25 D HN 0.234 nan 8.370 nan 0.000 0.456 26 L N 0.663 121.858 121.223 -0.047 0.000 2.012 26 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 26 L C 1.922 178.708 176.870 -0.140 0.000 1.073 26 L CA 1.813 56.502 54.840 -0.251 0.000 0.748 26 L CB -0.646 41.098 42.059 -0.525 0.000 0.891 26 L HN -0.065 nan 8.230 nan 0.000 0.431 27 K N -0.107 120.172 120.400 -0.202 0.000 2.057 27 K HA -0.103 4.217 4.320 -0.001 0.000 0.207 27 K C 1.945 178.592 176.600 0.077 0.000 1.049 27 K CA 1.340 57.563 56.287 -0.106 0.000 0.931 27 K CB -0.746 31.567 32.500 -0.312 0.000 0.714 27 K HN 0.440 nan 8.250 nan 0.000 0.440 28 N N 1.007 119.712 118.700 0.008 0.000 2.216 28 N HA -0.091 4.648 4.740 -0.001 0.000 0.183 28 N C 1.564 177.075 175.510 0.001 0.000 1.017 28 N CA 0.760 53.820 53.050 0.016 0.000 0.861 28 N CB -0.010 38.482 38.487 0.009 0.000 0.986 28 N HN 0.084 nan 8.380 nan 0.000 0.428 29 K N 0.997 121.404 120.400 0.011 0.000 2.147 29 K HA 0.014 4.334 4.320 -0.001 0.000 0.205 29 K C 1.659 178.250 176.600 -0.015 0.000 1.049 29 K CA 0.510 56.804 56.287 0.011 0.000 0.936 29 K CB -0.322 32.205 32.500 0.045 0.000 0.722 29 K HN 0.282 nan 8.250 nan 0.000 0.446 30 L N -0.167 121.055 121.223 -0.001 0.000 2.627 30 L HA 0.072 4.412 4.340 -0.001 0.000 0.233 30 L C 0.992 177.706 176.870 -0.259 0.000 1.144 30 L CA 0.405 55.227 54.840 -0.030 0.000 0.892 30 L CB -0.155 41.985 42.059 0.135 0.000 1.039 30 L HN 0.367 nan 8.230 nan 0.000 0.442 31 G N -0.978 107.672 108.800 -0.250 0.000 2.159 31 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.227 31 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.227 31 G C 0.144 174.725 174.900 -0.532 0.000 0.986 31 G CA -0.380 44.485 45.100 -0.392 0.000 0.651 31 G HN 0.189 nan 8.290 nan 0.000 0.523 32 F N 0.017 119.922 119.950 -0.076 0.000 2.272 32 F HA 0.711 5.238 4.527 0.001 0.000 0.316 32 F C 0.931 176.689 175.800 -0.070 0.000 1.068 32 F CA -0.610 57.341 58.000 -0.082 0.000 1.114 32 F CB 0.618 39.548 39.000 -0.118 0.000 1.611 32 F HN 0.011 nan 8.300 nan 0.000 0.519 33 N N 0.362 119.153 118.700 0.153 0.000 2.690 33 N HA 0.494 5.233 4.740 -0.001 0.000 0.255 33 N C -1.822 173.709 175.510 0.035 0.000 1.195 33 N CA -0.097 52.989 53.050 0.059 0.000 0.790 33 N CB 0.819 39.333 38.487 0.046 0.000 1.216 33 N HN 0.695 nan 8.380 nan 0.000 0.528 34 A N 1.659 124.487 122.820 0.013 0.000 2.365 34 A HA 0.665 4.985 4.320 -0.001 0.000 0.318 34 A C -0.726 176.860 177.584 0.004 0.000 1.091 34 A CA -0.691 51.337 52.037 -0.016 0.000 0.763 34 A CB 1.244 20.195 19.000 -0.082 0.000 1.248 34 A HN 0.534 nan 8.150 nan 0.000 0.442 35 E N 3.001 123.215 120.200 0.022 0.000 2.199 35 E HA 0.518 4.867 4.350 -0.001 0.000 0.265 35 E C -2.764 173.873 176.600 0.061 0.000 0.882 35 E CA -2.302 54.121 56.400 0.039 0.000 0.759 35 E CB 2.229 31.957 29.700 0.046 0.000 1.148 35 E HN 0.435 nan 8.360 nan 0.000 0.412 36 P HA 0.088 nan 4.420 nan 0.000 0.281 36 P C -0.585 176.777 177.300 0.103 0.000 1.252 36 P CA -0.269 62.886 63.100 0.091 0.000 0.778 36 P CB 1.212 32.960 31.700 0.080 0.000 0.895 37 V N 1.463 121.466 119.914 0.149 0.000 3.156 37 V HA 0.854 4.974 4.120 -0.001 0.000 0.311 37 V C -0.446 175.716 176.094 0.113 0.000 1.208 37 V CA -1.272 61.094 62.300 0.111 0.000 1.063 37 V CB 2.225 34.101 31.823 0.089 0.000 1.098 37 V HN 0.710 nan 8.190 nan 0.000 0.452 38 R N 0.513 121.035 120.500 0.038 0.000 2.808 38 R HA 0.708 5.048 4.340 -0.001 0.000 0.272 38 R C -0.729 175.539 176.300 -0.053 0.000 0.995 38 R CA -0.929 55.180 56.100 0.014 0.000 0.917 38 R CB 2.069 32.377 30.300 0.014 0.000 1.217 38 R HN 0.635 nan 8.270 nan 0.000 0.471 39 L N -0.056 121.129 121.223 -0.063 0.000 2.664 39 L HA 0.439 4.779 4.340 -0.001 0.000 0.233 39 L C 0.624 177.462 176.870 -0.053 0.000 1.113 39 L CA 0.294 55.077 54.840 -0.096 0.000 0.896 39 L CB 0.876 42.865 42.059 -0.117 0.000 1.163 39 L HN 0.964 nan 8.230 nan 0.000 0.497 40 G N -0.711 108.072 108.800 -0.029 0.000 2.619 40 G HA2 0.221 4.181 3.960 -0.001 0.000 0.305 40 G HA3 0.221 4.181 3.960 -0.001 0.000 0.305 40 G C -1.786 173.113 174.900 -0.002 0.000 1.330 40 G CA -0.492 44.601 45.100 -0.012 0.000 0.789 40 G HN -0.116 nan 8.290 nan 0.000 0.487 41 Q N -0.159 119.644 119.800 0.005 0.000 2.337 41 Q HA 0.393 4.733 4.340 -0.001 0.000 0.270 41 Q C -0.046 175.965 176.000 0.019 0.000 1.002 41 Q CA -0.280 55.530 55.803 0.012 0.000 0.888 41 Q CB 0.932 29.678 28.738 0.012 0.000 1.222 41 Q HN 0.306 nan 8.270 nan 0.000 0.400 42 V N 5.111 125.040 119.914 0.024 0.000 2.521 42 V HA -0.001 4.118 4.120 -0.001 0.000 0.286 42 V C 0.375 176.491 176.094 0.038 0.000 1.034 42 V CA -0.345 61.975 62.300 0.034 0.000 1.045 42 V CB 0.360 32.207 31.823 0.040 0.000 0.974 42 V HN 0.929 nan 8.190 nan 0.000 0.480 43 N N 4.311 123.036 118.700 0.042 0.000 2.379 43 N HA 0.273 5.013 4.740 -0.001 0.000 0.260 43 N C 1.271 176.811 175.510 0.050 0.000 1.254 43 N CA 0.056 53.130 53.050 0.040 0.000 0.958 43 N CB 0.624 39.133 38.487 0.037 0.000 1.208 43 N HN 0.469 nan 8.380 nan 0.000 0.532 44 G N -1.153 107.673 108.800 0.044 0.000 2.443 44 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.219 44 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.219 44 G C 1.082 176.028 174.900 0.077 0.000 1.131 44 G CA 0.572 45.706 45.100 0.057 0.000 0.775 44 G HN 0.809 nan 8.290 nan 0.000 0.547 45 E N 0.232 120.462 120.200 0.050 0.000 2.031 45 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 45 E C 2.431 179.099 176.600 0.115 0.000 0.994 45 E CA 1.578 58.006 56.400 0.047 0.000 0.800 45 E CB -0.178 29.527 29.700 0.007 0.000 0.752 45 E HN 0.348 nan 8.360 nan 0.000 0.447 46 T N 0.645 115.260 114.554 0.102 0.000 2.788 46 T HA -0.183 4.166 4.350 -0.001 0.000 0.268 46 T C 1.797 176.583 174.700 0.144 0.000 1.044 46 T CA 1.430 63.603 62.100 0.123 0.000 1.139 46 T CB -0.234 68.687 68.868 0.088 0.000 0.867 46 T HN 0.137 nan 8.240 nan 0.000 0.454 47 Q N 0.196 120.070 119.800 0.124 0.000 2.124 47 Q HA -0.093 4.247 4.340 -0.001 0.000 0.202 47 Q C 1.831 177.916 176.000 0.142 0.000 0.977 47 Q CA 1.377 57.248 55.803 0.113 0.000 0.850 47 Q CB -0.583 28.206 28.738 0.086 0.000 0.901 47 Q HN 0.714 nan 8.270 nan 0.000 0.429 48 Y N -0.217 120.123 120.300 0.066 0.000 2.181 48 Y HA -0.212 4.337 4.550 -0.001 0.000 0.288 48 Y C 1.981 177.980 175.900 0.166 0.000 1.146 48 Y CA 1.848 59.995 58.100 0.078 0.000 1.164 48 Y CB -0.503 37.961 38.460 0.006 0.000 0.982 48 Y HN 0.194 nan 8.280 nan 0.000 0.515 49 A N 0.372 123.412 122.820 0.367 0.000 1.877 49 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 49 A C 2.259 180.053 177.584 0.351 0.000 1.186 49 A CA 1.909 54.220 52.037 0.456 0.000 0.620 49 A CB -1.186 18.077 19.000 0.438 0.000 0.822 49 A HN 0.555 nan 8.150 nan 0.000 0.443 50 L N -0.490 120.867 121.223 0.223 0.000 2.012 50 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 50 L C 2.157 179.089 176.870 0.104 0.000 1.073 50 L CA 1.611 56.550 54.840 0.165 0.000 0.748 50 L CB -0.767 41.360 42.059 0.112 0.000 0.891 50 L HN 0.302 nan 8.230 nan 0.000 0.431 51 D N -0.995 119.424 120.400 0.032 0.000 2.117 51 D HA -0.212 4.428 4.640 -0.001 0.000 0.198 51 D C 1.964 178.188 176.300 -0.127 0.000 0.982 51 D CA 1.189 55.155 54.000 -0.055 0.000 0.828 51 D CB -0.238 40.499 40.800 -0.103 0.000 0.967 51 D HN 0.268 nan 8.370 nan 0.000 0.464 52 Y N -0.026 120.077 120.300 -0.328 0.000 2.181 52 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 52 Y C 1.521 177.082 175.900 -0.565 0.000 1.146 52 Y CA 1.470 59.257 58.100 -0.522 0.000 1.164 52 Y CB -0.250 37.822 38.460 -0.646 0.000 0.982 52 Y HN -0.108 nan 8.280 nan 0.000 0.515 53 F N 0.397 120.446 119.950 0.164 0.000 2.660 53 F HA 0.200 4.727 4.527 -0.000 0.000 0.302 53 F C 0.534 176.345 175.800 0.017 0.000 1.103 53 F CA -0.108 57.944 58.000 0.086 0.000 1.340 53 F CB -0.118 38.938 39.000 0.094 0.000 1.048 53 F HN -0.203 nan 8.300 nan 0.000 0.551 54 K N 0.805 121.250 120.400 0.076 0.000 3.096 54 K HA -0.195 4.124 4.320 -0.001 0.000 0.266 54 K C -0.603 176.037 176.600 0.067 0.000 1.043 54 K CA 0.180 56.487 56.287 0.033 0.000 0.758 54 K CB -1.351 31.149 32.500 0.001 0.000 1.260 54 K HN 0.263 nan 8.250 nan 0.000 0.481 55 Q N 1.113 120.969 119.800 0.093 0.000 2.312 55 Q HA 0.237 4.576 4.340 -0.001 0.000 0.263 55 Q C 0.144 176.185 176.000 0.067 0.000 0.995 55 Q CA -0.509 55.347 55.803 0.088 0.000 0.853 55 Q CB 1.586 30.395 28.738 0.119 0.000 1.300 55 Q HN 0.128 nan 8.270 nan 0.000 0.448 56 E N 0.911 121.143 120.200 0.053 0.000 2.383 56 E HA 0.074 4.424 4.350 -0.001 0.000 0.264 56 E C -0.172 176.459 176.600 0.050 0.000 1.050 56 E CA -0.106 56.321 56.400 0.044 0.000 0.896 56 E CB 1.016 30.738 29.700 0.036 0.000 0.982 56 E HN 0.381 nan 8.360 nan 0.000 0.424 57 S N 2.570 118.297 115.700 0.045 0.000 2.531 57 S HA 0.171 4.640 4.470 -0.001 0.000 0.279 57 S C -2.191 172.434 174.600 0.041 0.000 1.305 57 S CA -1.326 56.902 58.200 0.046 0.000 1.058 57 S CB 0.125 63.348 63.200 0.039 0.000 0.899 57 S HN 0.142 nan 8.310 nan 0.000 0.493 58 P HA 0.052 nan 4.420 nan 0.000 0.266 58 P C -0.325 176.995 177.300 0.034 0.000 1.193 58 P CA -0.116 63.012 63.100 0.046 0.000 0.770 58 P CB 0.323 32.057 31.700 0.057 0.000 0.836 59 R N 2.151 122.670 120.500 0.031 0.000 2.585 59 R HA 0.092 4.432 4.340 -0.001 0.000 0.275 59 R C -0.251 176.054 176.300 0.009 0.000 1.018 59 R CA -0.357 55.754 56.100 0.019 0.000 1.072 59 R CB -0.147 30.165 30.300 0.019 0.000 0.953 59 R HN 0.348 nan 8.270 nan 0.000 0.419 60 L N 6.434 127.656 121.223 -0.002 0.000 2.331 60 L HA 0.297 4.637 4.340 -0.001 0.000 0.278 60 L C -0.820 176.029 176.870 -0.035 0.000 1.106 60 L CA -0.097 54.731 54.840 -0.019 0.000 0.824 60 L CB 1.368 43.418 42.059 -0.015 0.000 1.142 60 L HN 0.473 nan 8.230 nan 0.000 0.443 61 V N 1.623 121.496 119.914 -0.068 0.000 2.914 61 V HA 0.618 4.737 4.120 -0.001 0.000 0.314 61 V C 0.279 176.306 176.094 -0.111 0.000 1.084 61 V CA -0.487 61.761 62.300 -0.087 0.000 0.963 61 V CB 1.745 33.501 31.823 -0.112 0.000 1.025 61 V HN 0.862 nan 8.190 nan 0.000 0.432 62 E N 1.246 121.394 120.200 -0.088 0.000 2.340 62 E HA 0.196 4.546 4.350 -0.001 0.000 0.198 62 E C 0.398 176.941 176.600 -0.094 0.000 0.961 62 E CA 0.992 57.342 56.400 -0.084 0.000 0.905 62 E CB 0.837 30.508 29.700 -0.049 0.000 0.884 62 E HN 0.984 nan 8.360 nan 0.000 0.491 63 T N -3.159 111.343 114.554 -0.087 0.000 2.883 63 T HA 0.668 5.017 4.350 -0.001 0.000 0.301 63 T C 0.268 174.928 174.700 -0.066 0.000 1.158 63 T CA -0.507 61.553 62.100 -0.067 0.000 1.007 63 T CB 1.940 70.790 68.868 -0.029 0.000 1.186 63 T HN -0.081 nan 8.240 nan 0.000 0.499 64 A N 0.306 123.109 122.820 -0.029 0.000 2.070 64 A HA 0.721 5.040 4.320 -0.001 0.000 0.202 64 A C 2.234 179.842 177.584 0.040 0.000 1.277 64 A CA 0.711 52.759 52.037 0.019 0.000 0.872 64 A CB -0.810 18.247 19.000 0.096 0.000 0.933 64 A HN 1.203 nan 8.150 nan 0.000 0.475 65 A N 1.814 124.655 122.820 0.035 0.000 2.015 65 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 65 A C 1.619 179.218 177.584 0.026 0.000 1.163 65 A CA 1.624 53.682 52.037 0.036 0.000 0.646 65 A CB -1.073 17.947 19.000 0.032 0.000 0.806 65 A HN 0.843 nan 8.150 nan 0.000 0.448 66 N N -0.953 117.758 118.700 0.017 0.000 2.512 66 N HA -0.100 4.639 4.740 -0.001 0.000 0.183 66 N C 1.274 176.794 175.510 0.016 0.000 1.073 66 N CA 1.265 54.323 53.050 0.013 0.000 0.911 66 N CB -0.054 38.437 38.487 0.006 0.000 0.964 66 N HN 0.647 nan 8.380 nan 0.000 0.447 67 E N -0.122 120.092 120.200 0.023 0.000 2.288 67 E HA 0.109 4.459 4.350 -0.001 0.000 0.200 67 E C 0.245 176.865 176.600 0.034 0.000 0.880 67 E CA 0.390 56.806 56.400 0.027 0.000 0.971 67 E CB 0.950 30.668 29.700 0.029 0.000 0.954 67 E HN 0.273 nan 8.360 nan 0.000 0.489 68 V N -1.351 118.589 119.914 0.044 0.000 3.181 68 V HA 0.415 4.535 4.120 -0.001 0.000 0.308 68 V C -0.107 176.017 176.094 0.049 0.000 1.214 68 V CA -0.970 61.359 62.300 0.049 0.000 1.053 68 V CB 1.920 33.781 31.823 0.063 0.000 1.069 68 V HN -0.111 nan 8.190 nan 0.000 0.441 69 N N 0.719 119.445 118.700 0.044 0.000 2.402 69 N HA 0.279 5.018 4.740 -0.001 0.000 0.174 69 N C 0.557 176.096 175.510 0.049 0.000 1.027 69 N CA 1.329 54.404 53.050 0.042 0.000 0.891 69 N CB 0.686 39.192 38.487 0.031 0.000 1.016 69 N HN 1.074 nan 8.380 nan 0.000 0.439 70 G N 0.261 109.091 108.800 0.049 0.000 2.571 70 G HA2 0.572 4.532 3.960 -0.001 0.000 0.304 70 G HA3 0.572 4.532 3.960 -0.001 0.000 0.304 70 G C -0.793 174.138 174.900 0.052 0.000 1.314 70 G CA -0.422 44.704 45.100 0.044 0.000 0.975 70 G HN -0.001 nan 8.290 nan 0.000 0.485 71 V N -0.895 119.043 119.914 0.042 0.000 3.102 71 V HA 0.826 4.945 4.120 -0.001 0.000 0.312 71 V C -0.692 175.344 176.094 -0.096 0.000 1.135 71 V CA -1.309 60.992 62.300 0.002 0.000 1.022 71 V CB 1.923 33.795 31.823 0.082 0.000 1.056 71 V HN 0.678 nan 8.190 nan 0.000 0.436 72 I N 2.326 122.775 120.570 -0.203 0.000 2.465 72 I HA 0.473 4.643 4.170 -0.001 0.000 0.291 72 I C -0.770 175.116 176.117 -0.385 0.000 1.014 72 I CA -0.632 60.551 61.300 -0.195 0.000 1.093 72 I CB 2.025 39.973 38.000 -0.087 0.000 1.267 72 I HN 0.482 nan 8.210 nan 0.000 0.431 73 L N 6.674 127.689 121.223 -0.346 0.000 2.289 73 L HA 0.581 4.920 4.340 -0.001 0.000 0.285 73 L C -0.233 176.488 176.870 -0.248 0.000 1.049 73 L CA -0.944 53.645 54.840 -0.418 0.000 0.804 73 L CB 1.493 43.195 42.059 -0.594 0.000 1.195 73 L HN 0.361 nan 8.230 nan 0.000 0.428 74 V N -1.302 118.567 119.914 -0.076 0.000 2.628 74 V HA 0.514 4.634 4.120 -0.001 0.000 0.306 74 V C 0.133 176.324 176.094 0.162 0.000 1.045 74 V CA -0.518 61.784 62.300 0.004 0.000 0.905 74 V CB 1.520 33.368 31.823 0.041 0.000 0.997 74 V HN 0.894 nan 8.190 nan 0.000 0.436 75 D N 1.001 121.491 120.400 0.151 0.000 3.079 75 D HA -0.198 4.441 4.640 -0.001 0.000 0.214 75 D C -0.001 176.552 176.300 0.421 0.000 1.145 75 D CA 2.145 56.335 54.000 0.318 0.000 0.958 75 D CB -1.236 39.743 40.800 0.300 0.000 1.117 75 D HN 1.519 nan 8.370 nan 0.000 0.416 76 H N -2.667 116.453 119.070 0.083 0.000 2.950 76 H HA 0.463 5.018 4.556 -0.001 0.000 0.307 76 H C 0.312 175.594 175.328 -0.077 0.000 1.403 76 H CA -0.132 55.927 56.048 0.018 0.000 1.145 76 H CB 0.119 29.930 29.762 0.081 0.000 1.844 76 H HN 0.093 nan 8.280 nan 0.000 0.515 77 N N -0.761 117.810 118.700 -0.215 0.000 2.160 77 N HA 0.043 4.783 4.740 -0.001 0.000 0.242 77 N C -0.874 174.625 175.510 -0.019 0.000 1.204 77 N CA -0.372 52.442 53.050 -0.393 0.000 0.813 77 N CB 0.807 38.977 38.487 -0.528 0.000 1.384 77 N HN 0.485 nan 8.380 nan 0.000 0.476 78 E N 1.154 121.412 120.200 0.096 0.000 2.414 78 E HA 0.090 4.440 4.350 -0.001 0.000 0.263 78 E C 0.226 176.962 176.600 0.225 0.000 1.000 78 E CA -0.160 56.338 56.400 0.164 0.000 0.914 78 E CB 1.253 31.005 29.700 0.086 0.000 0.948 78 E HN 0.280 nan 8.360 nan 0.000 0.444 79 R N 1.766 122.397 120.500 0.218 0.000 2.105 79 R HA -0.184 4.155 4.340 -0.001 0.000 0.239 79 R C 2.289 178.684 176.300 0.159 0.000 1.135 79 R CA 1.396 57.619 56.100 0.205 0.000 0.967 79 R CB -0.074 30.313 30.300 0.146 0.000 0.861 79 R HN 0.577 nan 8.270 nan 0.000 0.442 80 Q N 0.849 120.715 119.800 0.111 0.000 2.364 80 Q HA -0.175 4.165 4.340 -0.001 0.000 0.207 80 Q C 1.133 177.170 176.000 0.062 0.000 0.970 80 Q CA 1.473 57.319 55.803 0.070 0.000 0.888 80 Q CB -0.032 28.731 28.738 0.040 0.000 0.951 80 Q HN 0.472 nan 8.270 nan 0.000 0.469 81 Q N 0.286 120.141 119.800 0.090 0.000 2.424 81 Q HA 0.158 4.498 4.340 -0.001 0.000 0.204 81 Q C 0.628 176.661 176.000 0.055 0.000 0.933 81 Q CA 0.133 55.967 55.803 0.052 0.000 0.929 81 Q CB 0.632 29.393 28.738 0.039 0.000 1.037 81 Q HN 0.234 nan 8.270 nan 0.000 0.511 82 S N -0.325 115.489 115.700 0.190 0.000 2.677 82 S HA 0.388 4.858 4.470 -0.001 0.000 0.290 82 S C -0.055 174.648 174.600 0.172 0.000 1.124 82 S CA -0.781 57.604 58.200 0.307 0.000 1.017 82 S CB 0.513 64.040 63.200 0.545 0.000 1.215 82 S HN 0.241 nan 8.310 nan 0.000 0.524 83 I N 1.692 122.381 120.570 0.198 0.000 2.836 83 I HA 0.117 4.287 4.170 -0.001 0.000 0.285 83 I C 1.640 177.777 176.117 0.033 0.000 1.174 83 I CA 0.032 61.319 61.300 -0.022 0.000 1.405 83 I CB 0.772 38.622 38.000 -0.250 0.000 1.385 83 I HN 0.859 nan 8.210 nan 0.000 0.594 84 K N 3.715 124.108 120.400 -0.011 0.000 2.147 84 K HA -0.156 4.164 4.320 -0.001 0.000 0.205 84 K C 0.575 177.191 176.600 0.027 0.000 1.049 84 K CA 1.562 57.856 56.287 0.012 0.000 0.936 84 K CB -0.186 32.310 32.500 -0.005 0.000 0.722 84 K HN 0.728 nan 8.250 nan 0.000 0.446 85 D N 0.804 121.219 120.400 0.025 0.000 2.587 85 D HA -0.017 4.622 4.640 -0.001 0.000 0.233 85 D C 1.223 177.565 176.300 0.071 0.000 1.213 85 D CA -0.422 53.601 54.000 0.038 0.000 0.827 85 D CB 0.192 41.006 40.800 0.023 0.000 1.006 85 D HN 0.219 nan 8.370 nan 0.000 0.490 86 I N 1.098 121.731 120.570 0.105 0.000 2.423 86 I HA -0.226 3.943 4.170 -0.001 0.000 0.254 86 I C 1.689 177.871 176.117 0.108 0.000 1.151 86 I CA 1.449 62.843 61.300 0.156 0.000 1.421 86 I CB -0.072 38.058 38.000 0.217 0.000 1.079 86 I HN 0.008 nan 8.210 nan 0.000 0.431 87 E N -0.093 120.150 120.200 0.072 0.000 2.418 87 E HA -0.170 4.180 4.350 -0.001 0.000 0.197 87 E C 1.460 178.082 176.600 0.035 0.000 1.026 87 E CA 0.714 57.138 56.400 0.041 0.000 0.862 87 E CB -0.062 29.654 29.700 0.027 0.000 0.799 87 E HN 0.635 nan 8.360 nan 0.000 0.518 88 E N 0.398 120.625 120.200 0.046 0.000 2.474 88 E HA 0.020 4.369 4.350 -0.001 0.000 0.195 88 E C 0.232 176.860 176.600 0.047 0.000 1.039 88 E CA -0.055 56.368 56.400 0.038 0.000 0.881 88 E CB 0.830 30.550 29.700 0.034 0.000 0.970 88 E HN 0.037 nan 8.360 nan 0.000 0.486 89 V N -2.080 117.873 119.914 0.065 0.000 3.126 89 V HA 0.374 4.493 4.120 -0.001 0.000 0.314 89 V C -0.638 175.495 176.094 0.065 0.000 1.138 89 V CA -1.287 61.056 62.300 0.072 0.000 1.034 89 V CB 1.858 33.746 31.823 0.108 0.000 1.075 89 V HN -0.102 nan 8.190 nan 0.000 0.442 90 Q N 0.875 120.709 119.800 0.057 0.000 2.274 90 Q HA 0.565 4.905 4.340 -0.001 0.000 0.256 90 Q C -1.131 174.905 176.000 0.061 0.000 0.927 90 Q CA -0.602 55.229 55.803 0.046 0.000 0.939 90 Q CB 1.824 30.582 28.738 0.034 0.000 1.201 90 Q HN 0.780 nan 8.270 nan 0.000 0.426 91 V N 7.245 127.204 119.914 0.074 0.000 2.387 91 V HA -0.002 4.118 4.120 -0.001 0.000 0.260 91 V C 1.105 177.251 176.094 0.086 0.000 1.054 91 V CA 0.268 62.627 62.300 0.098 0.000 0.967 91 V CB 0.379 32.325 31.823 0.204 0.000 1.036 91 V HN 0.918 nan 8.190 nan 0.000 0.481 92 L N 3.505 124.755 121.223 0.044 0.000 2.131 92 L HA 0.192 4.532 4.340 -0.001 0.000 0.206 92 L C 0.843 177.753 176.870 0.067 0.000 1.087 92 L CA 1.151 56.013 54.840 0.037 0.000 0.767 92 L CB 0.070 42.121 42.059 -0.013 0.000 0.917 92 L HN 0.638 nan 8.230 nan 0.000 0.441 93 E N -1.368 118.860 120.200 0.045 0.000 2.413 93 E HA 0.544 4.893 4.350 -0.001 0.000 0.277 93 E C -1.526 175.033 176.600 -0.068 0.000 0.958 93 E CA -0.601 55.841 56.400 0.071 0.000 0.779 93 E CB 3.160 32.946 29.700 0.143 0.000 1.278 93 E HN -0.295 nan 8.360 nan 0.000 0.456 94 V N 2.345 122.122 119.914 -0.230 0.000 2.686 94 V HA 0.411 4.531 4.120 -0.001 0.000 0.306 94 V C -1.002 174.788 176.094 -0.507 0.000 1.065 94 V CA -0.812 61.178 62.300 -0.517 0.000 0.894 94 V CB 1.757 32.944 31.823 -1.060 0.000 1.004 94 V HN 0.516 nan 8.190 nan 0.000 0.424 95 I N 3.751 124.104 120.570 -0.361 0.000 2.410 95 I HA 0.692 4.862 4.170 -0.001 0.000 0.286 95 I C -0.607 175.382 176.117 -0.213 0.000 1.009 95 I CA -0.113 61.011 61.300 -0.293 0.000 1.111 95 I CB 1.366 39.177 38.000 -0.316 0.000 1.262 95 I HN 0.726 nan 8.210 nan 0.000 0.443 96 D N 3.542 123.842 120.400 -0.167 0.000 2.639 96 D HA 0.415 5.055 4.640 -0.001 0.000 0.271 96 D C -0.356 175.954 176.300 0.016 0.000 1.254 96 D CA -0.314 53.658 54.000 -0.046 0.000 0.810 96 D CB 1.244 41.978 40.800 -0.110 0.000 1.351 96 D HN 0.673 nan 8.370 nan 0.000 0.427 97 H N -1.826 117.144 119.070 -0.166 0.000 2.865 97 H HA 0.480 5.036 4.556 -0.000 0.000 0.247 97 H C -0.620 174.475 175.328 -0.388 0.000 1.181 97 H CA -0.424 55.467 56.048 -0.263 0.000 0.975 97 H CB -0.316 29.279 29.762 -0.278 0.000 1.899 97 H HN 0.119 nan 8.280 nan 0.000 0.651 98 H N 0.117 119.083 119.070 -0.174 0.000 2.676 98 H HA 0.459 5.013 4.556 -0.003 0.000 0.352 98 H C 0.059 175.355 175.328 -0.054 0.000 1.193 98 H CA -1.368 54.587 56.048 -0.155 0.000 1.243 98 H CB 1.036 30.681 29.762 -0.194 0.000 1.751 98 H HN 0.346 nan 8.280 nan 0.000 0.567 99 R N 0.420 120.979 120.500 0.099 0.000 2.811 99 R HA 0.145 4.484 4.340 -0.001 0.000 0.265 99 R C -0.968 175.361 176.300 0.049 0.000 1.026 99 R CA 0.248 56.379 56.100 0.052 0.000 1.142 99 R CB -0.211 30.111 30.300 0.036 0.000 1.027 99 R HN 0.505 nan 8.270 nan 0.000 0.465 100 I N 1.027 121.610 120.570 0.021 0.000 2.354 100 I HA 0.619 4.788 4.170 -0.001 0.000 0.292 100 I C -0.247 175.893 176.117 0.038 0.000 0.989 100 I CA -0.549 60.761 61.300 0.016 0.000 1.188 100 I CB 1.561 39.529 38.000 -0.053 0.000 1.342 100 I HN 0.906 nan 8.210 nan 0.000 0.457 101 A N 4.456 127.321 122.820 0.074 0.000 2.601 101 A HA 0.503 4.822 4.320 -0.001 0.000 0.291 101 A C -0.326 177.335 177.584 0.129 0.000 1.075 101 A CA -0.694 51.391 52.037 0.080 0.000 0.671 101 A CB 1.173 20.200 19.000 0.045 0.000 1.277 101 A HN 0.728 nan 8.150 nan 0.000 0.417 102 N N -1.123 117.641 118.700 0.107 0.000 2.727 102 N HA -0.185 4.554 4.740 -0.001 0.000 0.249 102 N C -0.800 174.830 175.510 0.200 0.000 1.048 102 N CA 2.055 55.173 53.050 0.114 0.000 0.714 102 N CB -1.197 37.346 38.487 0.094 0.000 0.959 102 N HN 1.005 nan 8.380 nan 0.000 0.544 103 F N 0.165 120.127 119.950 0.020 0.000 2.630 103 F HA 0.399 4.924 4.527 -0.003 0.000 0.325 103 F C -0.953 174.854 175.800 0.012 0.000 1.184 103 F CA -0.515 57.503 58.000 0.031 0.000 1.011 103 F CB 1.418 40.450 39.000 0.052 0.000 1.268 103 F HN -0.053 nan 8.300 nan 0.000 0.480 104 E N 2.758 122.536 120.200 -0.703 0.000 2.390 104 E HA 0.507 4.857 4.350 -0.001 0.000 0.277 104 E C -1.331 174.873 176.600 -0.660 0.000 0.939 104 E CA -1.149 54.930 56.400 -0.534 0.000 0.769 104 E CB 2.725 32.285 29.700 -0.232 0.000 1.251 104 E HN 0.567 nan 8.360 nan 0.000 0.450 105 T N -2.555 111.759 114.554 -0.400 0.000 2.907 105 T HA 0.615 4.965 4.350 -0.001 0.000 0.292 105 T C 0.533 175.157 174.700 -0.126 0.000 1.043 105 T CA -0.361 61.589 62.100 -0.250 0.000 1.003 105 T CB 1.782 70.568 68.868 -0.137 0.000 1.084 105 T HN 0.449 nan 8.240 nan 0.000 0.483 106 A N 0.871 123.641 122.820 -0.082 0.000 1.970 106 A HA 0.280 4.600 4.320 -0.001 0.000 0.216 106 A C 0.905 178.473 177.584 -0.027 0.000 1.170 106 A CA 0.623 52.632 52.037 -0.048 0.000 0.645 106 A CB -0.243 18.736 19.000 -0.034 0.000 0.816 106 A HN 0.786 nan 8.150 nan 0.000 0.447 107 E N -0.639 119.551 120.200 -0.016 0.000 2.320 107 E HA 0.481 4.830 4.350 -0.001 0.000 0.264 107 E C -2.815 173.796 176.600 0.019 0.000 0.923 107 E CA -2.405 53.998 56.400 0.004 0.000 0.796 107 E CB 0.211 29.918 29.700 0.012 0.000 1.262 107 E HN -0.019 nan 8.360 nan 0.000 0.428 108 P HA 0.175 nan 4.420 nan 0.000 0.270 108 P C -0.465 176.878 177.300 0.073 0.000 1.227 108 P CA 0.058 63.186 63.100 0.047 0.000 0.788 108 P CB 0.384 32.108 31.700 0.041 0.000 0.926 109 L N -1.806 119.479 121.223 0.104 0.000 2.630 109 L HA 0.559 4.899 4.340 -0.001 0.000 0.258 109 L C -1.423 175.552 176.870 0.174 0.000 1.072 109 L CA -1.259 53.666 54.840 0.142 0.000 0.885 109 L CB 1.478 43.644 42.059 0.179 0.000 1.502 109 L HN 0.125 nan 8.230 nan 0.000 0.406 110 Y N 1.326 121.658 120.300 0.053 0.000 2.535 110 Y HA 0.457 5.008 4.550 0.002 0.000 0.349 110 Y C -1.393 174.533 175.900 0.045 0.000 0.992 110 Y CA -0.219 57.904 58.100 0.039 0.000 1.248 110 Y CB 0.442 38.900 38.460 -0.003 0.000 1.124 110 Y HN 0.493 nan 8.280 nan 0.000 0.520 111 Y N 6.973 127.092 120.300 -0.301 0.000 2.334 111 Y HA 0.511 5.062 4.550 0.001 0.000 0.336 111 Y C -0.797 174.877 175.900 -0.377 0.000 0.960 111 Y CA -1.145 56.815 58.100 -0.234 0.000 1.164 111 Y CB 0.687 39.080 38.460 -0.112 0.000 1.155 111 Y HN 0.632 nan 8.280 nan 0.000 0.478 112 R N 4.729 125.013 120.500 -0.360 0.000 2.412 112 R HA 0.807 5.147 4.340 -0.001 0.000 0.304 112 R C -1.738 174.476 176.300 -0.143 0.000 1.066 112 R CA -0.463 55.496 56.100 -0.235 0.000 0.923 112 R CB 0.472 30.615 30.300 -0.262 0.000 1.156 112 R HN 0.723 nan 8.270 nan 0.000 0.513 113 A N 3.902 126.739 122.820 0.028 0.000 2.342 113 A HA 0.568 4.888 4.320 -0.001 0.000 0.323 113 A C -0.934 176.661 177.584 0.017 0.000 1.125 113 A CA -0.663 51.399 52.037 0.041 0.000 0.785 113 A CB 1.220 20.322 19.000 0.171 0.000 1.221 113 A HN 0.774 nan 8.150 nan 0.000 0.463 114 E N 2.339 122.544 120.200 0.008 0.000 2.317 114 E HA 0.388 4.738 4.350 -0.001 0.000 0.270 114 E C -2.622 173.986 176.600 0.013 0.000 0.885 114 E CA -1.971 54.430 56.400 0.002 0.000 0.760 114 E CB 2.554 32.246 29.700 -0.013 0.000 1.227 114 E HN 0.425 nan 8.360 nan 0.000 0.434 115 P HA 0.047 nan 4.420 nan 0.000 0.220 115 P C -0.208 177.096 177.300 0.007 0.000 1.806 115 P CA 0.057 63.165 63.100 0.012 0.000 0.976 115 P CB -0.245 31.460 31.700 0.007 0.000 1.952 116 V N -2.112 117.801 119.914 -0.001 0.000 3.204 116 V HA 0.839 4.958 4.120 -0.001 0.000 0.316 116 V C 1.409 177.454 176.094 -0.080 0.000 1.160 116 V CA -0.340 61.936 62.300 -0.039 0.000 1.044 116 V CB 0.909 32.693 31.823 -0.064 0.000 1.136 116 V HN 0.067 nan 8.190 nan 0.000 0.455 117 G N -1.491 107.230 108.800 -0.132 0.000 2.880 117 G HA2 0.249 4.208 3.960 -0.001 0.000 0.209 117 G HA3 0.249 4.208 3.960 -0.001 0.000 0.209 117 G C 0.208 174.800 174.900 -0.513 0.000 1.157 117 G CA 0.883 45.882 45.100 -0.169 0.000 0.779 117 G HN 1.065 nan 8.290 nan 0.000 0.539 118 C N -1.245 117.613 119.300 -0.737 0.000 3.090 118 C HA 0.509 4.968 4.460 -0.001 0.000 0.347 118 C C 1.791 176.456 174.990 -0.541 0.000 1.147 118 C CA -0.009 58.549 59.018 -0.765 0.000 1.305 118 C CB 0.898 28.473 27.740 -0.275 0.000 1.692 118 C HN 0.192 nan 8.230 nan 0.000 0.506 119 T N 2.439 116.825 114.554 -0.280 0.000 2.788 119 T HA -0.114 4.235 4.350 -0.001 0.000 0.268 119 T C 1.845 176.505 174.700 -0.067 0.000 1.044 119 T CA 1.957 64.031 62.100 -0.042 0.000 1.139 119 T CB -0.172 68.749 68.868 0.089 0.000 0.867 119 T HN 0.974 nan 8.240 nan 0.000 0.454 120 A N 1.186 123.971 122.820 -0.058 0.000 2.067 120 A HA -0.084 4.236 4.320 -0.001 0.000 0.219 120 A C 2.486 180.053 177.584 -0.029 0.000 1.158 120 A CA 1.685 53.707 52.037 -0.024 0.000 0.661 120 A CB -1.050 17.943 19.000 -0.013 0.000 0.801 120 A HN 0.461 nan 8.150 nan 0.000 0.452 121 T N 0.414 114.933 114.554 -0.059 0.000 2.788 121 T HA -0.094 4.256 4.350 -0.001 0.000 0.268 121 T C 1.730 176.411 174.700 -0.032 0.000 1.044 121 T CA 1.578 63.652 62.100 -0.044 0.000 1.139 121 T CB -0.368 68.461 68.868 -0.064 0.000 0.867 121 T HN 0.500 nan 8.240 nan 0.000 0.454 122 I N 0.552 121.092 120.570 -0.051 0.000 2.286 122 I HA -0.056 4.113 4.170 -0.001 0.000 0.245 122 I C 2.175 178.268 176.117 -0.039 0.000 1.104 122 I CA 1.000 62.272 61.300 -0.047 0.000 1.397 122 I CB -0.394 37.563 38.000 -0.071 0.000 1.072 122 I HN 0.176 nan 8.210 nan 0.000 0.417 123 L N 0.626 121.826 121.223 -0.038 0.000 2.131 123 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 123 L C 2.311 179.281 176.870 0.167 0.000 1.092 123 L CA 1.272 56.117 54.840 0.009 0.000 0.759 123 L CB -0.755 41.335 42.059 0.050 0.000 0.903 123 L HN 0.334 nan 8.230 nan 0.000 0.435 124 N N 0.632 119.399 118.700 0.112 0.000 2.104 124 N HA -0.211 4.528 4.740 -0.001 0.000 0.190 124 N C 1.741 177.318 175.510 0.112 0.000 1.024 124 N CA 1.505 54.618 53.050 0.106 0.000 0.853 124 N CB 0.056 38.555 38.487 0.020 0.000 1.008 124 N HN 0.197 nan 8.380 nan 0.000 0.424 125 K N -0.319 120.119 120.400 0.062 0.000 2.063 125 K HA -0.110 4.210 4.320 -0.001 0.000 0.208 125 K C 2.115 178.755 176.600 0.068 0.000 1.048 125 K CA 1.550 57.868 56.287 0.051 0.000 0.928 125 K CB -0.190 32.325 32.500 0.025 0.000 0.713 125 K HN 0.315 nan 8.250 nan 0.000 0.442 126 M N -0.521 119.113 119.600 0.056 0.000 2.175 126 M HA -0.143 4.337 4.480 -0.001 0.000 0.264 126 M C 1.809 178.132 176.300 0.038 0.000 1.063 126 M CA 1.536 56.849 55.300 0.021 0.000 1.119 126 M CB -0.324 32.242 32.600 -0.056 0.000 1.377 126 M HN 0.113 nan 8.290 nan 0.000 0.415 127 Y N 0.799 121.112 120.300 0.022 0.000 2.165 127 Y HA -0.247 4.302 4.550 -0.001 0.000 0.286 127 Y C 2.404 178.316 175.900 0.019 0.000 1.155 127 Y CA 1.590 59.707 58.100 0.027 0.000 1.164 127 Y CB -0.212 38.258 38.460 0.017 0.000 0.978 127 Y HN 0.134 nan 8.280 nan 0.000 0.513 128 K N -0.061 120.446 120.400 0.178 0.000 2.103 128 K HA -0.166 4.154 4.320 -0.001 0.000 0.204 128 K C 1.812 178.455 176.600 0.070 0.000 1.052 128 K CA 1.538 57.886 56.287 0.101 0.000 0.945 128 K CB -0.154 32.387 32.500 0.068 0.000 0.722 128 K HN 0.392 nan 8.250 nan 0.000 0.443 129 E N 0.591 120.827 120.200 0.061 0.000 2.204 129 E HA -0.105 4.245 4.350 -0.001 0.000 0.195 129 E C 1.194 177.816 176.600 0.037 0.000 0.990 129 E CA 0.704 57.130 56.400 0.043 0.000 0.821 129 E CB 0.076 29.800 29.700 0.040 0.000 0.750 129 E HN 0.267 nan 8.360 nan 0.000 0.477 130 N N 0.646 119.369 118.700 0.038 0.000 2.236 130 N HA 0.018 4.758 4.740 -0.001 0.000 0.196 130 N C -0.475 175.061 175.510 0.042 0.000 1.114 130 N CA 0.076 53.143 53.050 0.028 0.000 0.859 130 N CB 0.523 39.011 38.487 0.002 0.000 0.982 130 N HN 0.066 nan 8.380 nan 0.000 0.493 131 N N 0.582 119.317 118.700 0.058 0.000 2.738 131 N HA -0.138 4.601 4.740 -0.001 0.000 0.249 131 N C -1.076 174.477 175.510 0.073 0.000 1.047 131 N CA 0.417 53.502 53.050 0.058 0.000 0.707 131 N CB -1.409 37.100 38.487 0.037 0.000 0.937 131 N HN -0.007 nan 8.380 nan 0.000 0.545 132 V N 0.503 120.490 119.914 0.123 0.000 2.384 132 V HA 0.201 4.320 4.120 -0.001 0.000 0.287 132 V C 0.823 177.044 176.094 0.211 0.000 1.020 132 V CA -0.902 61.498 62.300 0.166 0.000 0.850 132 V CB 2.051 33.982 31.823 0.181 0.000 0.987 132 V HN 0.143 nan 8.190 nan 0.000 0.436 133 K N 4.514 124.985 120.400 0.117 0.000 2.448 133 K HA 0.261 4.580 4.320 -0.001 0.000 0.278 133 K C -0.426 176.178 176.600 0.007 0.000 1.009 133 K CA -0.073 56.244 56.287 0.050 0.000 0.995 133 K CB 0.359 32.873 32.500 0.024 0.000 0.917 133 K HN 0.589 nan 8.250 nan 0.000 0.481 134 I N 4.847 125.331 120.570 -0.144 0.000 2.337 134 I HA 0.052 4.221 4.170 -0.001 0.000 0.291 134 I C 0.502 176.508 176.117 -0.186 0.000 1.046 134 I CA -0.281 60.811 61.300 -0.346 0.000 1.324 134 I CB 0.979 38.668 38.000 -0.518 0.000 1.409 134 I HN 0.619 nan 8.210 nan 0.000 0.494 135 E N 5.623 125.745 120.200 -0.129 0.000 2.404 135 E HA -0.033 4.317 4.350 -0.001 0.000 0.261 135 E C 0.980 177.517 176.600 -0.105 0.000 1.074 135 E CA -0.172 56.182 56.400 -0.076 0.000 0.917 135 E CB 1.131 30.812 29.700 -0.031 0.000 0.965 135 E HN 0.482 nan 8.360 nan 0.000 0.433 136 K N 2.197 122.558 120.400 -0.066 0.000 2.059 136 K HA -0.292 4.028 4.320 -0.001 0.000 0.212 136 K C 1.359 177.888 176.600 -0.119 0.000 1.050 136 K CA 2.039 58.287 56.287 -0.066 0.000 0.927 136 K CB 0.093 32.598 32.500 0.007 0.000 0.714 136 K HN 0.365 nan 8.250 nan 0.000 0.447 137 E N 0.524 120.691 120.200 -0.056 0.000 2.072 137 E HA -0.123 4.227 4.350 -0.001 0.000 0.191 137 E C 1.961 178.432 176.600 -0.215 0.000 0.985 137 E CA 1.043 57.412 56.400 -0.053 0.000 0.801 137 E CB -0.033 29.711 29.700 0.072 0.000 0.750 137 E HN 0.293 nan 8.360 nan 0.000 0.452 138 I N 0.910 121.388 120.570 -0.154 0.000 2.226 138 I HA -0.211 3.959 4.170 -0.001 0.000 0.245 138 I C 2.264 178.224 176.117 -0.263 0.000 1.100 138 I CA 1.313 62.519 61.300 -0.157 0.000 1.374 138 I CB -1.404 36.534 38.000 -0.103 0.000 1.057 138 I HN 0.067 nan 8.210 nan 0.000 0.413 139 A N 1.082 123.717 122.820 -0.310 0.000 1.908 139 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 139 A C 2.515 179.820 177.584 -0.464 0.000 1.181 139 A CA 1.919 53.761 52.037 -0.325 0.000 0.627 139 A CB -1.329 17.512 19.000 -0.265 0.000 0.818 139 A HN 0.436 nan 8.150 nan 0.000 0.445 140 G N -0.210 108.082 108.800 -0.846 0.000 2.418 140 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.217 140 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.217 140 G C 1.532 175.858 174.900 -0.956 0.000 1.158 140 G CA 1.021 45.109 45.100 -1.687 0.000 0.771 140 G HN 0.443 nan 8.290 nan 0.000 0.545 141 L N -0.377 120.512 121.223 -0.557 0.000 2.093 141 L HA -0.010 4.330 4.340 -0.001 0.000 0.208 141 L C 3.053 179.870 176.870 -0.088 0.000 1.085 141 L CA 0.926 55.677 54.840 -0.148 0.000 0.755 141 L CB -0.366 41.667 42.059 -0.043 0.000 0.904 141 L HN 0.245 nan 8.230 nan 0.000 0.435 142 M N -0.671 118.848 119.600 -0.134 0.000 2.175 142 M HA -0.199 4.280 4.480 -0.001 0.000 0.264 142 M C 2.269 178.537 176.300 -0.053 0.000 1.063 142 M CA 1.440 56.697 55.300 -0.071 0.000 1.119 142 M CB -0.288 32.259 32.600 -0.088 0.000 1.377 142 M HN 0.197 nan 8.290 nan 0.000 0.415 143 L N -0.102 121.064 121.223 -0.096 0.000 2.046 143 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 143 L C 2.336 179.244 176.870 0.064 0.000 1.077 143 L CA 1.853 56.681 54.840 -0.020 0.000 0.747 143 L CB -0.651 41.363 42.059 -0.076 0.000 0.896 143 L HN 0.131 nan 8.230 nan 0.000 0.432 144 S N 0.059 115.817 115.700 0.097 0.000 2.370 144 S HA -0.189 4.280 4.470 -0.001 0.000 0.226 144 S C 2.128 176.789 174.600 0.102 0.000 1.033 144 S CA 1.185 59.515 58.200 0.218 0.000 1.011 144 S CB -0.760 62.618 63.200 0.296 0.000 0.852 144 S HN 0.698 nan 8.310 nan 0.000 0.457 145 A N 1.509 124.365 122.820 0.060 0.000 1.883 145 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 145 A C 2.097 179.677 177.584 -0.007 0.000 1.186 145 A CA 1.468 53.525 52.037 0.032 0.000 0.624 145 A CB -0.770 18.245 19.000 0.025 0.000 0.822 145 A HN 0.502 nan 8.150 nan 0.000 0.444 146 I N -0.538 120.022 120.570 -0.015 0.000 2.252 146 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 146 I C 2.280 178.307 176.117 -0.150 0.000 1.102 146 I CA 1.130 62.402 61.300 -0.047 0.000 1.385 146 I CB -0.331 37.688 38.000 0.033 0.000 1.064 146 I HN 0.296 nan 8.210 nan 0.000 0.414 147 I N 0.041 120.519 120.570 -0.154 0.000 2.208 147 I HA -0.334 3.836 4.170 -0.001 0.000 0.245 147 I C 2.805 178.786 176.117 -0.227 0.000 1.097 147 I CA 1.555 62.666 61.300 -0.316 0.000 1.363 147 I CB -0.360 37.560 38.000 -0.134 0.000 1.051 147 I HN 0.233 nan 8.210 nan 0.000 0.413 148 S N 0.537 116.177 115.700 -0.100 0.000 2.348 148 S HA -0.223 4.247 4.470 -0.001 0.000 0.221 148 S C 1.761 176.329 174.600 -0.053 0.000 1.033 148 S CA 1.850 60.014 58.200 -0.060 0.000 1.010 148 S CB -0.231 62.970 63.200 0.001 0.000 0.891 148 S HN 0.356 nan 8.310 nan 0.000 0.442 149 D N 0.618 120.994 120.400 -0.040 0.000 2.224 149 D HA 0.008 4.648 4.640 -0.001 0.000 0.205 149 D C 2.111 178.384 176.300 -0.045 0.000 0.965 149 D CA 1.288 55.285 54.000 -0.004 0.000 0.852 149 D CB -0.239 40.561 40.800 -0.001 0.000 0.947 149 D HN 0.596 nan 8.370 nan 0.000 0.494 150 S N -0.220 115.404 115.700 -0.128 0.000 2.575 150 S HA 0.066 4.535 4.470 -0.001 0.000 0.215 150 S C 1.082 175.583 174.600 -0.164 0.000 0.966 150 S CA -0.252 57.861 58.200 -0.146 0.000 0.911 150 S CB -0.249 62.816 63.200 -0.224 0.000 0.780 150 S HN 0.305 nan 8.310 nan 0.000 0.514 151 L N 0.914 122.039 121.223 -0.164 0.000 3.601 151 L HA -0.168 4.172 4.340 -0.001 0.000 0.469 151 L C 0.239 176.991 176.870 -0.197 0.000 1.294 151 L CA 0.120 54.876 54.840 -0.140 0.000 0.829 151 L CB -1.894 40.123 42.059 -0.070 0.000 1.628 151 L HN 0.505 nan 8.230 nan 0.000 0.868 152 L N 0.877 121.878 121.223 -0.370 0.000 3.660 152 L HA -0.279 4.061 4.340 -0.001 0.000 0.440 152 L C 0.817 177.498 176.870 -0.315 0.000 1.262 152 L CA 1.892 56.448 54.840 -0.474 0.000 0.837 152 L CB -1.174 40.793 42.059 -0.153 0.000 1.689 152 L HN 0.483 nan 8.230 nan 0.000 0.890 153 F N -2.560 117.389 119.950 -0.001 0.000 2.988 153 F HA -0.380 4.146 4.527 -0.001 0.000 0.287 153 F C 1.426 177.225 175.800 -0.002 0.000 0.781 153 F CA 1.264 59.263 58.000 -0.003 0.000 1.221 153 F CB -1.851 37.147 39.000 -0.003 0.000 1.392 153 F HN 0.407 nan 8.300 nan 0.000 0.425 154 K N -0.300 120.132 120.400 0.053 0.000 2.353 154 K HA 0.197 4.517 4.320 -0.001 0.000 0.195 154 K C 1.032 177.649 176.600 0.027 0.000 1.031 154 K CA 0.594 56.907 56.287 0.044 0.000 1.079 154 K CB 0.637 33.148 32.500 0.018 0.000 0.857 154 K HN 0.196 nan 8.250 nan 0.000 0.535 155 S N 1.576 117.285 115.700 0.016 0.000 2.565 155 S HA 0.156 4.626 4.470 -0.001 0.000 0.274 155 S C -1.703 172.915 174.600 0.030 0.000 1.309 155 S CA -1.756 56.454 58.200 0.016 0.000 1.043 155 S CB 0.745 63.949 63.200 0.007 0.000 0.939 155 S HN -0.043 nan 8.310 nan 0.000 0.504 156 P HA -0.084 nan 4.420 nan 0.000 0.223 156 P C 1.282 178.599 177.300 0.030 0.000 1.144 156 P CA 1.184 64.300 63.100 0.028 0.000 0.783 156 P CB -0.539 31.175 31.700 0.023 0.000 0.771 157 T N -4.224 110.349 114.554 0.032 0.000 3.055 157 T HA -0.026 4.324 4.350 -0.001 0.000 0.265 157 T C 1.027 175.744 174.700 0.028 0.000 1.111 157 T CA -0.127 61.995 62.100 0.036 0.000 1.118 157 T CB -1.310 67.590 68.868 0.052 0.000 0.909 157 T HN 0.063 nan 8.240 nan 0.000 0.501 158 C N 4.439 123.759 119.300 0.034 0.000 2.648 158 C HA 0.571 5.031 4.460 -0.001 0.000 0.415 158 C C 1.219 176.238 174.990 0.049 0.000 1.366 158 C CA -0.142 58.907 59.018 0.052 0.000 1.756 158 C CB -0.906 26.895 27.740 0.101 0.000 2.549 158 C HN 0.759 nan 8.230 nan 0.000 0.597 159 T N 2.061 116.637 114.554 0.037 0.000 2.938 159 T HA 0.353 4.702 4.350 -0.001 0.000 0.285 159 T C 0.789 175.502 174.700 0.022 0.000 1.028 159 T CA -0.511 61.603 62.100 0.023 0.000 1.005 159 T CB 1.089 69.961 68.868 0.007 0.000 1.157 159 T HN 0.593 nan 8.240 nan 0.000 0.550 160 D N 0.126 120.530 120.400 0.007 0.000 2.182 160 D HA -0.103 4.537 4.640 -0.001 0.000 0.201 160 D C 2.119 178.413 176.300 -0.009 0.000 0.986 160 D CA 1.337 55.333 54.000 -0.006 0.000 0.847 160 D CB -0.061 40.732 40.800 -0.011 0.000 0.942 160 D HN 0.634 nan 8.370 nan 0.000 0.467 161 Q N 0.329 120.126 119.800 -0.005 0.000 2.124 161 Q HA -0.126 4.214 4.340 -0.001 0.000 0.202 161 Q C 1.565 177.565 176.000 -0.001 0.000 0.977 161 Q CA 0.948 56.746 55.803 -0.007 0.000 0.850 161 Q CB 0.017 28.748 28.738 -0.010 0.000 0.901 161 Q HN 0.417 nan 8.270 nan 0.000 0.429 162 D N 0.224 120.632 120.400 0.013 0.000 2.117 162 D HA -0.116 4.524 4.640 -0.001 0.000 0.198 162 D C 2.054 178.402 176.300 0.081 0.000 0.982 162 D CA 1.062 55.089 54.000 0.045 0.000 0.828 162 D CB 0.061 40.898 40.800 0.062 0.000 0.967 162 D HN 0.078 nan 8.370 nan 0.000 0.464 163 V N 1.877 121.815 119.914 0.040 0.000 2.343 163 V HA -0.228 3.892 4.120 -0.001 0.000 0.247 163 V C 2.640 178.678 176.094 -0.093 0.000 1.051 163 V CA 1.793 64.041 62.300 -0.085 0.000 1.036 163 V CB -0.728 31.008 31.823 -0.144 0.000 0.654 163 V HN 0.166 nan 8.190 nan 0.000 0.451 164 A N -0.062 122.726 122.820 -0.052 0.000 1.902 164 A HA -0.077 4.243 4.320 -0.001 0.000 0.217 164 A C 2.418 179.982 177.584 -0.033 0.000 1.181 164 A CA 1.984 53.993 52.037 -0.047 0.000 0.623 164 A CB -0.720 18.261 19.000 -0.032 0.000 0.818 164 A HN 0.558 nan 8.150 nan 0.000 0.443 165 A N -0.096 122.716 122.820 -0.013 0.000 1.902 165 A HA 0.179 4.499 4.320 -0.001 0.000 0.217 165 A C 2.498 180.082 177.584 0.000 0.000 1.181 165 A CA 2.008 54.041 52.037 -0.008 0.000 0.623 165 A CB -1.004 17.996 19.000 -0.000 0.000 0.818 165 A HN 1.049 nan 8.150 nan 0.000 0.443 166 A N -0.258 122.584 122.820 0.038 0.000 1.933 166 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 166 A C 2.111 179.699 177.584 0.007 0.000 1.175 166 A CA 1.750 53.835 52.037 0.080 0.000 0.628 166 A CB -0.402 18.748 19.000 0.250 0.000 0.814 166 A HN 0.532 nan 8.150 nan 0.000 0.444 167 K N -0.370 119.999 120.400 -0.051 0.000 2.026 167 K HA -0.172 4.148 4.320 -0.001 0.000 0.208 167 K C 1.983 178.559 176.600 -0.041 0.000 1.048 167 K CA 1.686 57.936 56.287 -0.061 0.000 0.929 167 K CB -0.208 32.243 32.500 -0.081 0.000 0.713 167 K HN 0.638 nan 8.250 nan 0.000 0.439 168 E N 0.808 120.984 120.200 -0.039 0.000 2.051 168 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 168 E C 2.080 178.648 176.600 -0.053 0.000 0.991 168 E CA 1.066 57.441 56.400 -0.042 0.000 0.799 168 E CB -0.072 29.604 29.700 -0.041 0.000 0.748 168 E HN 0.200 nan 8.360 nan 0.000 0.449 169 L N 0.347 121.536 121.223 -0.057 0.000 2.156 169 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 169 L C 2.511 179.330 176.870 -0.086 0.000 1.095 169 L CA 0.703 55.489 54.840 -0.089 0.000 0.770 169 L CB -0.343 41.659 42.059 -0.094 0.000 0.914 169 L HN 0.130 nan 8.230 nan 0.000 0.439 170 A N 0.055 122.849 122.820 -0.042 0.000 1.933 170 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 170 A C 2.273 179.846 177.584 -0.020 0.000 1.175 170 A CA 1.882 53.905 52.037 -0.023 0.000 0.628 170 A CB -0.467 18.544 19.000 0.018 0.000 0.814 170 A HN 0.479 nan 8.150 nan 0.000 0.444 171 E N -0.111 120.075 120.200 -0.024 0.000 2.077 171 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 171 E C 1.835 178.421 176.600 -0.023 0.000 0.989 171 E CA 1.355 57.745 56.400 -0.017 0.000 0.800 171 E CB -0.244 29.443 29.700 -0.021 0.000 0.746 171 E HN 0.663 nan 8.360 nan 0.000 0.452 172 I N 0.883 121.424 120.570 -0.047 0.000 2.226 172 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 172 I C 2.482 178.566 176.117 -0.054 0.000 1.100 172 I CA 1.058 62.322 61.300 -0.060 0.000 1.374 172 I CB -0.267 37.675 38.000 -0.097 0.000 1.057 172 I HN 0.183 nan 8.210 nan 0.000 0.413 173 A N 0.305 123.080 122.820 -0.074 0.000 2.119 173 A HA 0.151 4.471 4.320 -0.001 0.000 0.217 173 A C 1.906 179.543 177.584 0.088 0.000 1.153 173 A CA 1.000 53.008 52.037 -0.049 0.000 0.692 173 A CB -0.760 18.133 19.000 -0.178 0.000 0.799 173 A HN 0.608 nan 8.150 nan 0.000 0.458 174 G N -1.234 107.600 108.800 0.056 0.000 2.160 174 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.244 174 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.244 174 G C 0.216 175.183 174.900 0.110 0.000 1.022 174 G CA 0.712 45.861 45.100 0.081 0.000 0.741 174 G HN 1.840 nan 8.290 nan 0.000 0.508 175 V N -3.479 116.491 119.914 0.094 0.000 3.001 175 V HA 0.812 4.931 4.120 -0.001 0.000 0.314 175 V C -0.051 176.094 176.094 0.086 0.000 1.099 175 V CA -1.192 61.169 62.300 0.103 0.000 0.989 175 V CB 2.295 34.153 31.823 0.059 0.000 1.040 175 V HN 0.210 nan 8.190 nan 0.000 0.434 176 D N 1.722 122.186 120.400 0.107 0.000 2.317 176 D HA 0.423 5.062 4.640 -0.001 0.000 0.252 176 D C 1.057 177.445 176.300 0.146 0.000 1.174 176 D CA 0.477 54.538 54.000 0.102 0.000 0.866 176 D CB 2.134 42.989 40.800 0.092 0.000 1.127 176 D HN 0.880 nan 8.370 nan 0.000 0.467 177 A N 4.366 127.271 122.820 0.142 0.000 1.933 177 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 177 A C 1.927 179.649 177.584 0.230 0.000 1.175 177 A CA 1.319 53.488 52.037 0.220 0.000 0.628 177 A CB -0.286 18.853 19.000 0.232 0.000 0.814 177 A HN 0.796 nan 8.150 nan 0.000 0.444 178 E N -0.379 119.920 120.200 0.165 0.000 2.047 178 E HA -0.224 4.125 4.350 -0.001 0.000 0.191 178 E C 2.060 178.705 176.600 0.075 0.000 0.987 178 E CA 1.219 57.694 56.400 0.126 0.000 0.799 178 E CB -0.169 29.587 29.700 0.095 0.000 0.752 178 E HN 0.754 nan 8.360 nan 0.000 0.449 179 E N -0.493 119.757 120.200 0.083 0.000 2.031 179 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 179 E C 2.066 178.685 176.600 0.033 0.000 0.994 179 E CA 1.292 57.726 56.400 0.057 0.000 0.800 179 E CB -0.326 29.425 29.700 0.084 0.000 0.752 179 E HN 0.365 nan 8.360 nan 0.000 0.447 180 Y N 0.645 120.933 120.300 -0.019 0.000 2.145 180 Y HA -0.089 4.460 4.550 -0.001 0.000 0.286 180 Y C 2.118 177.966 175.900 -0.087 0.000 1.145 180 Y CA 2.161 60.214 58.100 -0.079 0.000 1.148 180 Y CB -0.808 37.591 38.460 -0.102 0.000 0.981 180 Y HN 0.102 nan 8.280 nan 0.000 0.507 181 G N 0.517 109.242 108.800 -0.125 0.000 2.440 181 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.218 181 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.218 181 G C 1.685 176.416 174.900 -0.281 0.000 1.154 181 G CA 1.244 46.219 45.100 -0.208 0.000 0.767 181 G HN 0.472 nan 8.290 nan 0.000 0.552 182 L N 0.412 121.519 121.223 -0.194 0.000 2.083 182 L HA -0.062 4.277 4.340 -0.001 0.000 0.209 182 L C 2.706 179.398 176.870 -0.297 0.000 1.083 182 L CA 0.741 55.467 54.840 -0.190 0.000 0.752 182 L CB -0.339 41.656 42.059 -0.108 0.000 0.899 182 L HN 0.128 nan 8.230 nan 0.000 0.433 183 N N -0.273 118.187 118.700 -0.400 0.000 2.188 183 N HA -0.202 4.538 4.740 -0.001 0.000 0.184 183 N C 1.824 176.727 175.510 -1.012 0.000 1.018 183 N CA 1.329 54.027 53.050 -0.587 0.000 0.858 183 N CB -0.186 38.006 38.487 -0.491 0.000 0.989 183 N HN 0.338 nan 8.380 nan 0.000 0.426 184 M N 0.472 119.416 119.600 -1.093 0.000 2.099 184 M HA -0.086 4.394 4.480 -0.001 0.000 0.262 184 M C 1.742 177.763 176.300 -0.466 0.000 1.067 184 M CA 1.293 56.047 55.300 -0.910 0.000 1.124 184 M CB -0.040 32.158 32.600 -0.670 0.000 1.353 184 M HN 0.036 nan 8.290 nan 0.000 0.410 185 L N 0.024 121.036 121.223 -0.352 0.000 2.093 185 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 185 L C 2.309 179.067 176.870 -0.186 0.000 1.085 185 L CA 1.275 55.989 54.840 -0.210 0.000 0.755 185 L CB -0.532 41.426 42.059 -0.168 0.000 0.904 185 L HN 0.271 nan 8.230 nan 0.000 0.435 186 K N -0.005 120.258 120.400 -0.228 0.000 2.211 186 K HA -0.064 4.256 4.320 -0.001 0.000 0.203 186 K C 2.099 178.610 176.600 -0.148 0.000 1.050 186 K CA 1.022 57.208 56.287 -0.168 0.000 0.945 186 K CB -0.141 32.260 32.500 -0.165 0.000 0.732 186 K HN 0.269 nan 8.250 nan 0.000 0.451 187 A N 1.338 124.034 122.820 -0.206 0.000 2.119 187 A HA 0.047 4.366 4.320 -0.001 0.000 0.217 187 A C 1.258 178.816 177.584 -0.043 0.000 1.153 187 A CA 1.022 52.997 52.037 -0.104 0.000 0.692 187 A CB -0.367 18.581 19.000 -0.087 0.000 0.799 187 A HN 0.326 nan 8.150 nan 0.000 0.458 188 G N 0.000 108.763 108.800 -0.061 0.000 5.446 188 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 188 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 188 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 188 G HN 0.000 nan 8.290 nan 0.000 0.925