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_A 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 0.000 176.631 176.600 0.051 0.000 1.382 2 E CA 0.000 56.426 56.400 0.043 0.000 0.976 2 E CB 0.000 29.726 29.700 0.044 0.000 0.812 3 K N 4.412 124.836 120.400 0.040 0.000 2.350 3 K HA 0.417 4.743 4.320 0.009 0.000 0.279 3 K C -0.406 176.218 176.600 0.040 0.000 1.027 3 K CA -0.140 56.171 56.287 0.040 0.000 0.969 3 K CB 0.391 32.912 32.500 0.035 0.000 0.954 3 K HN 0.477 nan 8.250 nan 0.000 0.474 4 I N 1.584 122.173 120.570 0.033 0.000 2.785 4 I HA 0.476 4.652 4.170 0.009 0.000 0.302 4 I C -1.110 175.033 176.117 0.044 0.000 1.069 4 I CA -1.240 60.076 61.300 0.027 0.000 1.045 4 I CB 1.677 39.666 38.000 -0.018 0.000 1.236 4 I HN 0.347 nan 8.210 nan 0.000 0.429 5 L N 5.139 126.417 121.223 0.091 0.000 2.322 5 L HA 0.594 4.940 4.340 0.009 0.000 0.279 5 L C -0.514 176.432 176.870 0.128 0.000 1.036 5 L CA -0.709 54.228 54.840 0.162 0.000 0.807 5 L CB 1.885 44.115 42.059 0.286 0.000 1.226 5 L HN 0.510 nan 8.230 nan 0.000 0.433 6 I N 3.425 124.069 120.570 0.123 0.000 2.406 6 I HA 0.498 4.673 4.170 0.009 0.000 0.290 6 I C -0.904 175.297 176.117 0.139 0.000 0.999 6 I CA -0.505 60.797 61.300 0.003 0.000 1.124 6 I CB 1.464 39.468 38.000 0.007 0.000 1.289 6 I HN 0.445 nan 8.210 nan 0.000 0.441 7 F N 2.983 122.990 119.950 0.095 0.000 2.654 7 F HA 0.869 5.395 4.527 -0.000 0.000 0.308 7 F C 0.092 175.977 175.800 0.142 0.000 1.108 7 F CA -0.842 57.209 58.000 0.085 0.000 0.957 7 F CB 0.801 39.839 39.000 0.064 0.000 1.309 7 F HN 0.429 nan 8.300 nan 0.000 0.446 8 G N -0.465 108.474 108.800 0.233 0.000 2.641 8 G HA2 0.503 4.469 3.960 0.009 0.000 0.239 8 G HA3 0.503 4.469 3.960 0.009 0.000 0.239 8 G C -1.077 173.707 174.900 -0.193 0.000 1.402 8 G CA -0.593 44.551 45.100 0.073 0.000 1.046 8 G HN 1.030 nan 8.290 nan 0.000 0.565 9 H N -1.081 117.799 119.070 -0.316 0.000 2.544 9 H HA 0.470 5.031 4.556 0.008 0.000 0.365 9 H C 0.327 175.543 175.328 -0.186 0.000 1.268 9 H CA -0.751 55.003 56.048 -0.490 0.000 1.400 9 H CB 0.218 29.755 29.762 -0.375 0.000 1.538 9 H HN 0.238 nan 8.280 nan 0.000 0.597 10 Q N 0.741 120.566 119.800 0.042 0.000 2.479 10 Q HA -0.038 4.308 4.340 0.009 0.000 0.267 10 Q C 0.041 176.133 176.000 0.154 0.000 1.071 10 Q CA 0.173 56.008 55.803 0.054 0.000 0.935 10 Q CB 0.058 28.805 28.738 0.016 0.000 1.295 10 Q HN 0.771 nan 8.270 nan 0.000 0.476 11 N N -0.239 118.513 118.700 0.087 0.000 2.671 11 N HA -0.125 4.620 4.740 0.009 0.000 0.261 11 N C -2.528 173.087 175.510 0.175 0.000 1.053 11 N CA 0.305 53.412 53.050 0.096 0.000 0.732 11 N CB -1.267 37.252 38.487 0.055 0.000 0.887 11 N HN 0.335 nan 8.380 nan 0.000 0.546 12 P HA 0.046 nan 4.420 nan 0.000 0.266 12 P C 0.142 177.487 177.300 0.076 0.000 1.195 12 P CA 0.391 63.501 63.100 0.016 0.000 0.768 12 P CB 0.572 32.256 31.700 -0.026 0.000 0.838 13 D N 0.035 120.480 120.400 0.075 0.000 2.592 13 D HA 0.236 4.882 4.640 0.009 0.000 0.259 13 D C 0.950 177.281 176.300 0.052 0.000 1.144 13 D CA -0.631 53.431 54.000 0.102 0.000 1.080 13 D CB -0.565 40.345 40.800 0.184 0.000 1.225 13 D HN 0.104 nan 8.370 nan 0.000 0.619 14 T N -0.873 113.724 114.554 0.071 0.000 2.788 14 T HA -0.158 4.197 4.350 0.009 0.000 0.268 14 T C 1.129 175.867 174.700 0.064 0.000 1.044 14 T CA 1.742 63.884 62.100 0.071 0.000 1.139 14 T CB -0.369 68.547 68.868 0.079 0.000 0.867 14 T HN 0.538 nan 8.240 nan 0.000 0.454 15 D N 0.593 121.038 120.400 0.075 0.000 2.117 15 D HA -0.085 4.561 4.640 0.009 0.000 0.197 15 D C 2.275 178.604 176.300 0.047 0.000 0.987 15 D CA 1.191 55.237 54.000 0.076 0.000 0.829 15 D CB -0.414 40.466 40.800 0.133 0.000 0.961 15 D HN 0.201 nan 8.370 nan 0.000 0.460 16 T N -0.060 114.483 114.554 -0.019 0.000 2.833 16 T HA -0.057 4.299 4.350 0.009 0.000 0.269 16 T C 1.749 176.425 174.700 -0.040 0.000 1.054 16 T CA 0.512 62.541 62.100 -0.119 0.000 1.135 16 T CB 0.013 68.566 68.868 -0.525 0.000 0.869 16 T HN 0.127 nan 8.240 nan 0.000 0.466 17 I N 0.387 120.952 120.570 -0.008 0.000 2.277 17 I HA -0.051 4.124 4.170 0.009 0.000 0.243 17 I C 2.658 178.808 176.117 0.055 0.000 1.094 17 I CA 0.822 62.140 61.300 0.030 0.000 1.393 17 I CB -1.348 36.676 38.000 0.041 0.000 1.078 17 I HN 0.318 nan 8.210 nan 0.000 0.417 18 C N 0.387 119.721 119.300 0.058 0.000 2.440 18 C HA -0.070 4.396 4.460 0.009 0.000 0.278 18 C C 3.144 178.174 174.990 0.067 0.000 1.295 18 C CA 0.865 59.921 59.018 0.063 0.000 1.738 18 C CB -0.821 26.953 27.740 0.058 0.000 1.987 18 C HN 0.476 nan 8.230 nan 0.000 0.492 19 S N 0.735 116.473 115.700 0.063 0.000 2.406 19 S HA -0.027 4.448 4.470 0.009 0.000 0.228 19 S C 2.132 176.795 174.600 0.106 0.000 1.020 19 S CA 1.078 59.322 58.200 0.074 0.000 0.965 19 S CB -0.297 62.933 63.200 0.051 0.000 0.798 19 S HN 0.698 nan 8.310 nan 0.000 0.488 20 A N 1.628 124.506 122.820 0.096 0.000 1.877 20 A HA -0.029 4.297 4.320 0.009 0.000 0.216 20 A C 2.020 179.671 177.584 0.112 0.000 1.186 20 A CA 1.135 53.239 52.037 0.112 0.000 0.620 20 A CB -0.665 18.400 19.000 0.108 0.000 0.822 20 A HN 0.478 nan 8.150 nan 0.000 0.443 21 I N -0.295 120.334 120.570 0.098 0.000 2.226 21 I HA -0.274 3.902 4.170 0.009 0.000 0.245 21 I C 2.962 179.148 176.117 0.114 0.000 1.100 21 I CA 1.104 62.459 61.300 0.091 0.000 1.374 21 I CB -0.315 37.733 38.000 0.080 0.000 1.057 21 I HN 0.362 nan 8.210 nan 0.000 0.413 22 A N -0.093 122.812 122.820 0.142 0.000 1.898 22 A HA -0.256 4.069 4.320 0.009 0.000 0.216 22 A C 2.297 180.043 177.584 0.270 0.000 1.181 22 A CA 1.395 53.562 52.037 0.217 0.000 0.620 22 A CB -0.915 18.211 19.000 0.210 0.000 0.819 22 A HN 0.465 nan 8.150 nan 0.000 0.442 23 Y N 0.601 120.925 120.300 0.040 0.000 2.314 23 Y HA 0.048 4.602 4.550 0.007 0.000 0.293 23 Y C 2.640 178.510 175.900 -0.050 0.000 1.129 23 Y CA 0.411 58.485 58.100 -0.042 0.000 1.201 23 Y CB -0.694 37.729 38.460 -0.062 0.000 0.999 23 Y HN 0.313 nan 8.280 nan 0.000 0.541 24 A N -0.284 122.533 122.820 -0.004 0.000 1.933 24 A HA -0.219 4.107 4.320 0.009 0.000 0.218 24 A C 2.006 179.561 177.584 -0.049 0.000 1.175 24 A CA 1.910 53.898 52.037 -0.082 0.000 0.628 24 A CB -0.976 18.020 19.000 -0.008 0.000 0.814 24 A HN 0.527 nan 8.150 nan 0.000 0.444 25 D N -0.624 119.797 120.400 0.036 0.000 2.097 25 D HA -0.170 4.476 4.640 0.009 0.000 0.195 25 D C 1.777 178.096 176.300 0.032 0.000 0.989 25 D CA 1.451 55.496 54.000 0.075 0.000 0.827 25 D CB -0.187 40.713 40.800 0.167 0.000 0.966 25 D HN 0.228 nan 8.370 nan 0.000 0.456 26 L N 0.689 121.880 121.223 -0.052 0.000 2.012 26 L HA -0.124 4.221 4.340 0.009 0.000 0.210 26 L C 1.933 178.696 176.870 -0.179 0.000 1.073 26 L CA 1.810 56.501 54.840 -0.249 0.000 0.748 26 L CB -0.609 41.133 42.059 -0.528 0.000 0.891 26 L HN -0.068 nan 8.230 nan 0.000 0.431 27 K N -0.168 120.063 120.400 -0.281 0.000 2.097 27 K HA -0.097 4.228 4.320 0.009 0.000 0.206 27 K C 1.913 178.542 176.600 0.048 0.000 1.049 27 K CA 1.198 57.357 56.287 -0.214 0.000 0.933 27 K CB -0.617 31.578 32.500 -0.509 0.000 0.717 27 K HN 0.451 nan 8.250 nan 0.000 0.442 28 N N 1.174 119.870 118.700 -0.006 0.000 2.216 28 N HA -0.088 4.657 4.740 0.009 0.000 0.183 28 N C 1.470 176.991 175.510 0.017 0.000 1.017 28 N CA 0.957 54.022 53.050 0.025 0.000 0.861 28 N CB -0.049 38.446 38.487 0.013 0.000 0.986 28 N HN 0.210 nan 8.380 nan 0.000 0.428 29 K N 0.409 120.819 120.400 0.016 0.000 2.439 29 K HA 0.127 4.452 4.320 0.009 0.000 0.197 29 K C 1.165 177.767 176.600 0.004 0.000 1.041 29 K CA 0.362 56.659 56.287 0.018 0.000 0.970 29 K CB 0.145 32.672 32.500 0.046 0.000 0.773 29 K HN 0.137 nan 8.250 nan 0.000 0.479 30 L N -0.728 120.506 121.223 0.019 0.000 2.667 30 L HA 0.199 4.544 4.340 0.009 0.000 0.232 30 L C 0.825 177.608 176.870 -0.144 0.000 1.138 30 L CA 0.042 54.887 54.840 0.010 0.000 0.921 30 L CB 0.546 42.686 42.059 0.135 0.000 1.180 30 L HN 0.343 nan 8.230 nan 0.000 0.487 31 G N -0.523 108.192 108.800 -0.142 0.000 2.141 31 G HA2 -0.270 3.695 3.960 0.009 0.000 0.231 31 G HA3 -0.270 3.695 3.960 0.009 0.000 0.231 31 G C 0.083 174.763 174.900 -0.367 0.000 0.984 31 G CA -0.361 44.581 45.100 -0.263 0.000 0.660 31 G HN 0.166 nan 8.290 nan 0.000 0.525 32 F N -0.034 119.866 119.950 -0.083 0.000 2.294 32 F HA 0.701 5.233 4.527 0.009 0.000 0.319 32 F C 0.883 176.640 175.800 -0.071 0.000 1.107 32 F CA -0.670 57.279 58.000 -0.085 0.000 1.094 32 F CB 0.742 39.667 39.000 -0.125 0.000 1.508 32 F HN 0.018 nan 8.300 nan 0.000 0.506 33 N N 0.485 119.285 118.700 0.167 0.000 2.716 33 N HA 0.513 5.258 4.740 0.009 0.000 0.253 33 N C -1.797 173.741 175.510 0.046 0.000 1.170 33 N CA -0.115 52.977 53.050 0.070 0.000 0.807 33 N CB 0.798 39.314 38.487 0.049 0.000 1.183 33 N HN 0.696 nan 8.380 nan 0.000 0.524 34 A N 1.753 124.585 122.820 0.021 0.000 2.365 34 A HA 0.674 4.999 4.320 0.009 0.000 0.318 34 A C -0.783 176.804 177.584 0.005 0.000 1.091 34 A CA -0.698 51.332 52.037 -0.012 0.000 0.763 34 A CB 1.254 20.202 19.000 -0.087 0.000 1.248 34 A HN 0.550 nan 8.150 nan 0.000 0.442 35 E N 2.859 123.073 120.200 0.023 0.000 2.199 35 E HA 0.525 4.881 4.350 0.009 0.000 0.265 35 E C -2.795 173.843 176.600 0.062 0.000 0.882 35 E CA -2.306 54.118 56.400 0.041 0.000 0.759 35 E CB 2.349 32.077 29.700 0.047 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 0.280 36 P C -0.584 176.778 177.300 0.103 0.000 1.244 36 P CA -0.266 62.889 63.100 0.092 0.000 0.784 36 P CB 1.186 32.934 31.700 0.079 0.000 0.913 37 V N 1.382 121.386 119.914 0.149 0.000 3.158 37 V HA 0.845 4.971 4.120 0.009 0.000 0.311 37 V C -0.390 175.768 176.094 0.108 0.000 1.181 37 V CA -1.281 61.084 62.300 0.108 0.000 1.054 37 V CB 2.233 34.102 31.823 0.078 0.000 1.085 37 V HN 0.704 nan 8.190 nan 0.000 0.446 38 R N 0.771 121.291 120.500 0.034 0.000 2.837 38 R HA 0.730 5.075 4.340 0.009 0.000 0.271 38 R C -0.773 175.495 176.300 -0.053 0.000 0.993 38 R CA -0.932 55.174 56.100 0.011 0.000 0.931 38 R CB 2.109 32.417 30.300 0.013 0.000 1.206 38 R HN 0.654 nan 8.270 nan 0.000 0.474 39 L N 0.105 121.293 121.223 -0.059 0.000 2.766 39 L HA 0.440 4.785 4.340 0.009 0.000 0.242 39 L C 0.554 177.396 176.870 -0.047 0.000 1.136 39 L CA 0.218 55.004 54.840 -0.090 0.000 0.933 39 L CB 0.952 42.948 42.059 -0.106 0.000 1.241 39 L HN 0.982 nan 8.230 nan 0.000 0.522 40 G N -0.252 108.534 108.800 -0.023 0.000 2.554 40 G HA2 0.285 4.250 3.960 0.009 0.000 0.306 40 G HA3 0.285 4.250 3.960 0.009 0.000 0.306 40 G C -1.559 173.342 174.900 0.002 0.000 1.320 40 G CA -0.585 44.510 45.100 -0.008 0.000 0.800 40 G HN 0.055 nan 8.290 nan 0.000 0.481 41 Q N -0.284 119.521 119.800 0.009 0.000 2.373 41 Q HA 0.531 4.877 4.340 0.009 0.000 0.255 41 Q C -0.549 175.464 176.000 0.023 0.000 0.980 41 Q CA -0.477 55.334 55.803 0.014 0.000 0.882 41 Q CB 1.650 30.397 28.738 0.014 0.000 1.249 41 Q HN 0.217 nan 8.270 nan 0.000 0.438 42 V N 3.526 123.456 119.914 0.027 0.000 2.488 42 V HA 0.043 4.169 4.120 0.009 0.000 0.277 42 V C 0.270 176.388 176.094 0.040 0.000 1.046 42 V CA -0.524 61.799 62.300 0.037 0.000 0.986 42 V CB 0.272 32.120 31.823 0.043 0.000 0.989 42 V HN 0.984 nan 8.190 nan 0.000 0.475 43 N N 4.159 122.886 118.700 0.045 0.000 2.379 43 N HA 0.267 5.012 4.740 0.009 0.000 0.260 43 N C 1.286 176.828 175.510 0.054 0.000 1.254 43 N CA 0.090 53.166 53.050 0.043 0.000 0.958 43 N CB 0.680 39.191 38.487 0.040 0.000 1.208 43 N HN 0.486 nan 8.380 nan 0.000 0.532 44 G N -0.994 107.835 108.800 0.047 0.000 2.422 44 G HA2 -0.273 3.692 3.960 0.009 0.000 0.218 44 G HA3 -0.273 3.692 3.960 0.009 0.000 0.218 44 G C 1.087 176.037 174.900 0.082 0.000 1.140 44 G CA 0.620 45.757 45.100 0.061 0.000 0.775 44 G HN 0.810 nan 8.290 nan 0.000 0.545 45 E N 0.134 120.366 120.200 0.054 0.000 2.031 45 E HA -0.139 4.216 4.350 0.009 0.000 0.193 45 E C 2.500 179.172 176.600 0.120 0.000 0.994 45 E CA 1.566 57.997 56.400 0.052 0.000 0.800 45 E CB -0.174 29.534 29.700 0.013 0.000 0.752 45 E HN 0.349 nan 8.360 nan 0.000 0.447 46 T N 0.705 115.323 114.554 0.106 0.000 2.788 46 T HA -0.206 4.149 4.350 0.009 0.000 0.268 46 T C 1.805 176.595 174.700 0.151 0.000 1.044 46 T CA 1.531 63.707 62.100 0.126 0.000 1.139 46 T CB -0.263 68.660 68.868 0.091 0.000 0.867 46 T HN 0.143 nan 8.240 nan 0.000 0.454 47 Q N 0.132 120.011 119.800 0.131 0.000 2.124 47 Q HA -0.104 4.242 4.340 0.009 0.000 0.202 47 Q C 1.854 177.948 176.000 0.156 0.000 0.977 47 Q CA 1.450 57.326 55.803 0.121 0.000 0.850 47 Q CB -0.626 28.167 28.738 0.093 0.000 0.901 47 Q HN 0.706 nan 8.270 nan 0.000 0.429 48 Y N -0.192 120.154 120.300 0.077 0.000 2.165 48 Y HA -0.258 4.297 4.550 0.009 0.000 0.286 48 Y C 1.991 178.006 175.900 0.192 0.000 1.155 48 Y CA 1.966 60.124 58.100 0.098 0.000 1.164 48 Y CB -0.478 38.002 38.460 0.033 0.000 0.978 48 Y HN 0.211 nan 8.280 nan 0.000 0.513 49 A N 0.030 123.087 122.820 0.395 0.000 1.898 49 A HA -0.141 4.185 4.320 0.009 0.000 0.216 49 A C 2.260 180.062 177.584 0.362 0.000 1.181 49 A CA 1.715 54.042 52.037 0.483 0.000 0.620 49 A CB -1.095 18.172 19.000 0.445 0.000 0.819 49 A HN 0.542 nan 8.150 nan 0.000 0.442 50 L N -0.458 120.902 121.223 0.228 0.000 2.046 50 L HA -0.199 4.147 4.340 0.009 0.000 0.208 50 L C 2.020 178.954 176.870 0.106 0.000 1.077 50 L CA 1.492 56.433 54.840 0.168 0.000 0.747 50 L CB -0.620 41.508 42.059 0.115 0.000 0.896 50 L HN 0.310 nan 8.230 nan 0.000 0.432 51 D N -1.161 119.261 120.400 0.036 0.000 2.149 51 D HA -0.200 4.445 4.640 0.009 0.000 0.201 51 D C 1.917 178.133 176.300 -0.140 0.000 0.972 51 D CA 1.066 55.031 54.000 -0.057 0.000 0.835 51 D CB -0.176 40.563 40.800 -0.101 0.000 0.966 51 D HN 0.254 nan 8.370 nan 0.000 0.476 52 Y N -0.009 120.090 120.300 -0.335 0.000 2.181 52 Y HA -0.135 4.420 4.550 0.009 0.000 0.288 52 Y C 1.401 176.941 175.900 -0.601 0.000 1.146 52 Y CA 1.381 59.158 58.100 -0.538 0.000 1.164 52 Y CB -0.231 37.837 38.460 -0.652 0.000 0.982 52 Y HN -0.124 nan 8.280 nan 0.000 0.515 53 F N 0.535 120.579 119.950 0.156 0.000 2.645 53 F HA 0.217 4.749 4.527 0.009 0.000 0.300 53 F C 0.505 176.314 175.800 0.015 0.000 1.115 53 F CA -0.177 57.872 58.000 0.082 0.000 1.355 53 F CB -0.181 38.869 39.000 0.084 0.000 1.026 53 F HN -0.232 nan 8.300 nan 0.000 0.536 54 K N 1.239 121.678 120.400 0.065 0.000 3.257 54 K HA -0.200 4.125 4.320 0.009 0.000 0.270 54 K C -0.684 175.956 176.600 0.066 0.000 0.984 54 K CA 0.208 56.513 56.287 0.029 0.000 0.739 54 K CB -1.205 31.294 32.500 -0.002 0.000 1.351 54 K HN 0.284 nan 8.250 nan 0.000 0.463 55 Q N 1.054 120.907 119.800 0.089 0.000 2.337 55 Q HA 0.168 4.514 4.340 0.009 0.000 0.266 55 Q C 0.095 176.133 176.000 0.065 0.000 1.023 55 Q CA -0.561 55.292 55.803 0.084 0.000 0.829 55 Q CB 1.791 30.597 28.738 0.112 0.000 1.306 55 Q HN 0.423 nan 8.270 nan 0.000 0.449 56 E N 0.422 120.653 120.200 0.051 0.000 2.373 56 E HA 0.312 4.668 4.350 0.009 0.000 0.263 56 E C -0.622 176.008 176.600 0.049 0.000 1.073 56 E CA -0.434 55.991 56.400 0.043 0.000 0.894 56 E CB 0.687 30.407 29.700 0.033 0.000 1.008 56 E HN 0.213 nan 8.360 nan 0.000 0.420 57 S N 3.245 118.971 115.700 0.044 0.000 2.549 57 S HA 0.095 4.571 4.470 0.009 0.000 0.286 57 S C -2.099 172.525 174.600 0.041 0.000 1.314 57 S CA -0.836 57.391 58.200 0.044 0.000 1.062 57 S CB 0.210 63.432 63.200 0.037 0.000 0.865 57 S HN 0.465 nan 8.310 nan 0.000 0.498 58 P HA 0.075 nan 4.420 nan 0.000 0.267 58 P C -0.103 177.217 177.300 0.033 0.000 1.200 58 P CA -0.273 62.854 63.100 0.045 0.000 0.772 58 P CB 0.420 32.154 31.700 0.057 0.000 0.855 59 R N 2.364 122.882 120.500 0.030 0.000 2.585 59 R HA 0.084 4.430 4.340 0.009 0.000 0.275 59 R C -0.288 176.015 176.300 0.006 0.000 1.018 59 R CA -0.339 55.772 56.100 0.018 0.000 1.072 59 R CB -0.195 30.116 30.300 0.018 0.000 0.953 59 R HN 0.336 nan 8.270 nan 0.000 0.419 60 L N 6.482 127.703 121.223 -0.004 0.000 2.367 60 L HA 0.275 4.620 4.340 0.009 0.000 0.275 60 L C -0.788 176.060 176.870 -0.036 0.000 1.129 60 L CA -0.014 54.813 54.840 -0.020 0.000 0.839 60 L CB 1.328 43.378 42.059 -0.015 0.000 1.133 60 L HN 0.481 nan 8.230 nan 0.000 0.453 61 V N 1.700 121.572 119.914 -0.070 0.000 2.914 61 V HA 0.623 4.748 4.120 0.009 0.000 0.314 61 V C 0.253 176.280 176.094 -0.112 0.000 1.084 61 V CA -0.491 61.755 62.300 -0.090 0.000 0.963 61 V CB 1.782 33.535 31.823 -0.117 0.000 1.025 61 V HN 0.855 nan 8.190 nan 0.000 0.432 62 E N 1.225 121.371 120.200 -0.090 0.000 2.340 62 E HA 0.204 4.560 4.350 0.009 0.000 0.198 62 E C 0.381 176.924 176.600 -0.095 0.000 0.961 62 E CA 0.991 57.340 56.400 -0.084 0.000 0.905 62 E CB 0.880 30.550 29.700 -0.049 0.000 0.884 62 E HN 0.981 nan 8.360 nan 0.000 0.491 63 T N -3.092 111.408 114.554 -0.090 0.000 2.883 63 T HA 0.670 5.026 4.350 0.009 0.000 0.301 63 T C 0.231 174.890 174.700 -0.069 0.000 1.158 63 T CA -0.498 61.560 62.100 -0.070 0.000 1.007 63 T CB 1.957 70.808 68.868 -0.030 0.000 1.186 63 T HN -0.075 nan 8.240 nan 0.000 0.499 64 A N 0.281 123.083 122.820 -0.031 0.000 2.138 64 A HA 0.730 5.056 4.320 0.009 0.000 0.203 64 A C 2.211 179.819 177.584 0.041 0.000 1.286 64 A CA 0.696 52.744 52.037 0.017 0.000 0.929 64 A CB -0.766 18.295 19.000 0.102 0.000 0.975 64 A HN 1.220 nan 8.150 nan 0.000 0.480 65 A N 1.797 124.639 122.820 0.037 0.000 2.067 65 A HA -0.173 4.153 4.320 0.009 0.000 0.219 65 A C 1.618 179.218 177.584 0.027 0.000 1.158 65 A CA 1.630 53.690 52.037 0.038 0.000 0.661 65 A CB -1.075 17.945 19.000 0.034 0.000 0.801 65 A HN 0.850 nan 8.150 nan 0.000 0.452 66 N N -1.005 117.706 118.700 0.019 0.000 2.459 66 N HA -0.096 4.650 4.740 0.009 0.000 0.181 66 N C 1.308 176.828 175.510 0.017 0.000 1.046 66 N CA 1.246 54.305 53.050 0.014 0.000 0.904 66 N CB -0.080 38.411 38.487 0.007 0.000 0.964 66 N HN 0.637 nan 8.380 nan 0.000 0.444 67 E N -0.104 120.110 120.200 0.024 0.000 2.306 67 E HA 0.102 4.457 4.350 0.009 0.000 0.201 67 E C 0.218 176.839 176.600 0.035 0.000 0.874 67 E CA 0.323 56.739 56.400 0.027 0.000 0.972 67 E CB 0.965 30.683 29.700 0.029 0.000 0.957 67 E HN 0.288 nan 8.360 nan 0.000 0.492 68 V N -1.539 118.403 119.914 0.046 0.000 3.181 68 V HA 0.421 4.547 4.120 0.009 0.000 0.308 68 V C -0.134 175.991 176.094 0.052 0.000 1.214 68 V CA -0.991 61.340 62.300 0.051 0.000 1.053 68 V CB 1.933 33.797 31.823 0.067 0.000 1.069 68 V HN -0.108 nan 8.190 nan 0.000 0.441 69 N N 0.609 119.338 118.700 0.047 0.000 2.388 69 N HA 0.311 5.057 4.740 0.009 0.000 0.176 69 N C 0.465 176.006 175.510 0.052 0.000 1.062 69 N CA 1.187 54.264 53.050 0.045 0.000 0.895 69 N CB 1.129 39.638 38.487 0.036 0.000 1.018 69 N HN 1.078 nan 8.380 nan 0.000 0.456 70 G N 0.265 109.098 108.800 0.054 0.000 2.620 70 G HA2 0.567 4.533 3.960 0.009 0.000 0.301 70 G HA3 0.567 4.533 3.960 0.009 0.000 0.301 70 G C -0.918 174.015 174.900 0.056 0.000 1.347 70 G CA -0.430 44.699 45.100 0.049 0.000 0.971 70 G HN -0.024 nan 8.290 nan 0.000 0.488 71 V N -1.151 118.790 119.914 0.045 0.000 3.102 71 V HA 0.818 4.944 4.120 0.009 0.000 0.312 71 V C -0.689 175.349 176.094 -0.094 0.000 1.135 71 V CA -1.304 61.003 62.300 0.011 0.000 1.022 71 V CB 1.930 33.811 31.823 0.097 0.000 1.056 71 V HN 0.699 nan 8.190 nan 0.000 0.436 72 I N 2.457 122.910 120.570 -0.195 0.000 2.465 72 I HA 0.469 4.644 4.170 0.009 0.000 0.291 72 I C -0.720 175.170 176.117 -0.378 0.000 1.014 72 I CA -0.611 60.573 61.300 -0.193 0.000 1.093 72 I CB 1.949 39.898 38.000 -0.085 0.000 1.267 72 I HN 0.474 nan 8.210 nan 0.000 0.431 73 L N 6.832 127.846 121.223 -0.349 0.000 2.289 73 L HA 0.572 4.918 4.340 0.009 0.000 0.285 73 L C -0.187 176.530 176.870 -0.255 0.000 1.049 73 L CA -0.917 53.672 54.840 -0.418 0.000 0.804 73 L CB 1.412 43.122 42.059 -0.583 0.000 1.195 73 L HN 0.367 nan 8.230 nan 0.000 0.428 74 V N -1.309 118.553 119.914 -0.087 0.000 2.715 74 V HA 0.517 4.643 4.120 0.009 0.000 0.310 74 V C 0.144 176.327 176.094 0.147 0.000 1.054 74 V CA -0.542 61.751 62.300 -0.011 0.000 0.928 74 V CB 1.545 33.383 31.823 0.025 0.000 1.007 74 V HN 0.887 nan 8.190 nan 0.000 0.437 75 D N 0.957 121.443 120.400 0.143 0.000 3.077 75 D HA -0.202 4.444 4.640 0.009 0.000 0.217 75 D C -0.014 176.532 176.300 0.410 0.000 1.162 75 D CA 2.133 56.322 54.000 0.315 0.000 0.943 75 D CB -1.269 39.701 40.800 0.283 0.000 1.122 75 D HN 1.539 nan 8.370 nan 0.000 0.413 76 H N -2.597 116.520 119.070 0.078 0.000 2.987 76 H HA 0.446 5.007 4.556 0.007 0.000 0.316 76 H C 0.261 175.543 175.328 -0.077 0.000 1.380 76 H CA -0.144 55.913 56.048 0.015 0.000 1.160 76 H CB 0.114 29.927 29.762 0.086 0.000 1.865 76 H HN 0.089 nan 8.280 nan 0.000 0.521 77 N N -0.518 118.056 118.700 -0.210 0.000 2.200 77 N HA 0.045 4.791 4.740 0.009 0.000 0.233 77 N C -0.870 174.639 175.510 -0.002 0.000 1.236 77 N CA -0.377 52.449 53.050 -0.373 0.000 0.845 77 N CB 0.794 38.966 38.487 -0.525 0.000 1.257 77 N HN 0.495 nan 8.380 nan 0.000 0.472 78 E N 1.432 121.693 120.200 0.102 0.000 2.414 78 E HA -0.011 4.345 4.350 0.009 0.000 0.263 78 E C 0.679 177.416 176.600 0.229 0.000 1.000 78 E CA -0.184 56.316 56.400 0.167 0.000 0.914 78 E CB 1.047 30.799 29.700 0.086 0.000 0.948 78 E HN 0.426 nan 8.360 nan 0.000 0.444 79 R N 3.037 123.669 120.500 0.220 0.000 2.120 79 R HA -0.210 4.136 4.340 0.009 0.000 0.234 79 R C 1.772 178.166 176.300 0.157 0.000 1.123 79 R CA 1.359 57.580 56.100 0.203 0.000 0.975 79 R CB -0.197 30.192 30.300 0.149 0.000 0.866 79 R HN 0.492 nan 8.270 nan 0.000 0.446 80 Q N 1.409 121.276 119.800 0.111 0.000 2.436 80 Q HA -0.113 4.232 4.340 0.009 0.000 0.209 80 Q C 1.092 177.130 176.000 0.063 0.000 0.965 80 Q CA 1.328 57.173 55.803 0.071 0.000 0.910 80 Q CB 0.030 28.793 28.738 0.041 0.000 0.980 80 Q HN 0.659 nan 8.270 nan 0.000 0.491 81 Q N 0.195 120.052 119.800 0.095 0.000 2.392 81 Q HA 0.190 4.535 4.340 0.009 0.000 0.203 81 Q C 0.558 176.598 176.000 0.068 0.000 0.917 81 Q CA 0.008 55.844 55.803 0.056 0.000 0.939 81 Q CB 0.793 29.553 28.738 0.037 0.000 1.063 81 Q HN 0.212 nan 8.270 nan 0.000 0.516 82 S N -0.239 115.586 115.700 0.208 0.000 2.677 82 S HA 0.406 4.881 4.470 0.009 0.000 0.290 82 S C -0.085 174.631 174.600 0.194 0.000 1.124 82 S CA -0.774 57.625 58.200 0.332 0.000 1.017 82 S CB 0.522 64.058 63.200 0.559 0.000 1.215 82 S HN 0.249 nan 8.310 nan 0.000 0.524 83 I N 1.573 122.283 120.570 0.234 0.000 2.779 83 I HA 0.141 4.317 4.170 0.009 0.000 0.285 83 I C 1.572 177.720 176.117 0.052 0.000 1.134 83 I CA -0.025 61.278 61.300 0.005 0.000 1.398 83 I CB 0.814 38.689 38.000 -0.209 0.000 1.404 83 I HN 0.865 nan 8.210 nan 0.000 0.587 84 K N 3.370 123.772 120.400 0.004 0.000 2.209 84 K HA -0.147 4.179 4.320 0.009 0.000 0.204 84 K C 0.563 177.183 176.600 0.034 0.000 1.048 84 K CA 1.504 57.804 56.287 0.021 0.000 0.940 84 K CB -0.193 32.308 32.500 0.002 0.000 0.729 84 K HN 0.714 nan 8.250 nan 0.000 0.451 85 D N 0.755 121.175 120.400 0.032 0.000 2.587 85 D HA -0.014 4.632 4.640 0.009 0.000 0.233 85 D C 1.185 177.530 176.300 0.076 0.000 1.213 85 D CA -0.440 53.586 54.000 0.043 0.000 0.827 85 D CB 0.192 41.008 40.800 0.027 0.000 1.006 85 D HN 0.212 nan 8.370 nan 0.000 0.490 86 I N 1.069 121.706 120.570 0.111 0.000 2.423 86 I HA -0.229 3.947 4.170 0.009 0.000 0.254 86 I C 1.589 177.768 176.117 0.103 0.000 1.151 86 I CA 1.392 62.788 61.300 0.159 0.000 1.421 86 I CB 0.009 38.141 38.000 0.220 0.000 1.079 86 I HN -0.056 nan 8.210 nan 0.000 0.431 87 E N 0.420 120.660 120.200 0.067 0.000 2.482 87 E HA -0.119 4.237 4.350 0.009 0.000 0.196 87 E C 1.420 178.038 176.600 0.031 0.000 1.047 87 E CA 0.538 56.959 56.400 0.034 0.000 0.869 87 E CB -0.178 29.533 29.700 0.019 0.000 0.836 87 E HN 0.685 nan 8.360 nan 0.000 0.520 88 E N 0.672 120.898 120.200 0.043 0.000 2.474 88 E HA 0.061 4.416 4.350 0.009 0.000 0.195 88 E C 0.626 177.253 176.600 0.046 0.000 1.039 88 E CA -0.019 56.403 56.400 0.037 0.000 0.881 88 E CB 0.755 30.475 29.700 0.033 0.000 0.970 88 E HN 0.020 nan 8.360 nan 0.000 0.486 89 V N -1.708 118.243 119.914 0.063 0.000 3.001 89 V HA 0.349 4.474 4.120 0.009 0.000 0.314 89 V C -0.520 175.611 176.094 0.062 0.000 1.099 89 V CA -1.347 60.996 62.300 0.070 0.000 0.989 89 V CB 1.889 33.776 31.823 0.106 0.000 1.040 89 V HN -0.077 nan 8.190 nan 0.000 0.434 90 Q N 1.132 120.965 119.800 0.055 0.000 2.286 90 Q HA 0.520 4.865 4.340 0.009 0.000 0.257 90 Q C -0.986 175.049 176.000 0.059 0.000 0.941 90 Q CA -0.504 55.327 55.803 0.046 0.000 0.912 90 Q CB 1.687 30.447 28.738 0.038 0.000 1.192 90 Q HN 0.780 nan 8.270 nan 0.000 0.410 91 V N 7.364 127.319 119.914 0.069 0.000 2.387 91 V HA 0.004 4.129 4.120 0.009 0.000 0.260 91 V C 1.074 177.218 176.094 0.083 0.000 1.054 91 V CA 0.198 62.553 62.300 0.092 0.000 0.967 91 V CB 0.394 32.328 31.823 0.185 0.000 1.036 91 V HN 0.918 nan 8.190 nan 0.000 0.481 92 L N 3.447 124.696 121.223 0.043 0.000 2.131 92 L HA 0.192 4.538 4.340 0.009 0.000 0.206 92 L C 0.801 177.710 176.870 0.065 0.000 1.087 92 L CA 1.154 56.016 54.840 0.037 0.000 0.767 92 L CB 0.073 42.123 42.059 -0.015 0.000 0.917 92 L HN 0.643 nan 8.230 nan 0.000 0.441 93 E N -1.333 118.892 120.200 0.042 0.000 2.392 93 E HA 0.519 4.874 4.350 0.009 0.000 0.279 93 E C -1.542 175.012 176.600 -0.077 0.000 0.964 93 E CA -0.574 55.866 56.400 0.066 0.000 0.777 93 E CB 3.093 32.875 29.700 0.137 0.000 1.249 93 E HN -0.295 nan 8.360 nan 0.000 0.449 94 V N 2.497 122.265 119.914 -0.245 0.000 2.577 94 V HA 0.409 4.534 4.120 0.009 0.000 0.303 94 V C -0.922 174.852 176.094 -0.533 0.000 1.042 94 V CA -0.808 61.170 62.300 -0.536 0.000 0.872 94 V CB 1.679 32.861 31.823 -1.068 0.000 0.998 94 V HN 0.521 nan 8.190 nan 0.000 0.423 95 I N 3.790 124.129 120.570 -0.385 0.000 2.382 95 I HA 0.699 4.875 4.170 0.009 0.000 0.286 95 I C -0.573 175.404 176.117 -0.234 0.000 1.002 95 I CA -0.098 61.008 61.300 -0.324 0.000 1.135 95 I CB 1.405 39.190 38.000 -0.358 0.000 1.288 95 I HN 0.705 nan 8.210 nan 0.000 0.448 96 D N 3.545 123.837 120.400 -0.181 0.000 2.639 96 D HA 0.397 5.043 4.640 0.009 0.000 0.271 96 D C -0.403 175.914 176.300 0.029 0.000 1.254 96 D CA -0.328 53.649 54.000 -0.039 0.000 0.810 96 D CB 1.247 41.984 40.800 -0.104 0.000 1.351 96 D HN 0.680 nan 8.370 nan 0.000 0.427 97 H N -1.751 117.225 119.070 -0.155 0.000 2.865 97 H HA 0.489 5.051 4.556 0.009 0.000 0.247 97 H C -0.622 174.472 175.328 -0.389 0.000 1.181 97 H CA -0.437 55.457 56.048 -0.257 0.000 0.975 97 H CB -0.282 29.317 29.762 -0.270 0.000 1.899 97 H HN 0.113 nan 8.280 nan 0.000 0.651 98 H N 0.218 119.186 119.070 -0.170 0.000 2.754 98 H HA 0.395 4.956 4.556 0.009 0.000 0.352 98 H C 0.137 175.430 175.328 -0.058 0.000 1.213 98 H CA -1.241 54.714 56.048 -0.156 0.000 1.244 98 H CB 1.065 30.711 29.762 -0.194 0.000 1.843 98 H HN 0.383 nan 8.280 nan 0.000 0.587 99 R N 0.843 121.401 120.500 0.096 0.000 2.811 99 R HA 0.153 4.499 4.340 0.009 0.000 0.265 99 R C -0.802 175.526 176.300 0.047 0.000 1.026 99 R CA 0.040 56.169 56.100 0.049 0.000 1.142 99 R CB 0.138 30.459 30.300 0.034 0.000 1.027 99 R HN 0.458 nan 8.270 nan 0.000 0.465 100 I N 1.129 121.709 120.570 0.017 0.000 2.336 100 I HA 0.512 4.688 4.170 0.009 0.000 0.292 100 I C -0.108 176.029 176.117 0.034 0.000 0.991 100 I CA -0.442 60.863 61.300 0.008 0.000 1.227 100 I CB 1.618 39.576 38.000 -0.069 0.000 1.366 100 I HN 0.888 nan 8.210 nan 0.000 0.466 101 A N 4.510 127.373 122.820 0.072 0.000 2.608 101 A HA 0.482 4.807 4.320 0.009 0.000 0.292 101 A C -0.316 177.347 177.584 0.132 0.000 1.066 101 A CA -0.714 51.371 52.037 0.080 0.000 0.676 101 A CB 1.150 20.177 19.000 0.045 0.000 1.277 101 A HN 0.738 nan 8.150 nan 0.000 0.413 102 N N -1.051 117.715 118.700 0.109 0.000 2.727 102 N HA -0.190 4.556 4.740 0.009 0.000 0.249 102 N C -0.779 174.852 175.510 0.202 0.000 1.048 102 N CA 2.045 55.166 53.050 0.117 0.000 0.714 102 N CB -1.174 37.370 38.487 0.094 0.000 0.959 102 N HN 1.012 nan 8.380 nan 0.000 0.544 103 F N 0.179 120.141 119.950 0.021 0.000 2.630 103 F HA 0.409 4.949 4.527 0.021 0.000 0.325 103 F C -0.953 174.855 175.800 0.013 0.000 1.184 103 F CA -0.520 57.499 58.000 0.031 0.000 1.011 103 F CB 1.445 40.476 39.000 0.052 0.000 1.268 103 F HN -0.044 nan 8.300 nan 0.000 0.480 104 E N 2.687 122.483 120.200 -0.674 0.000 2.413 104 E HA 0.529 4.885 4.350 0.009 0.000 0.277 104 E C -1.349 174.857 176.600 -0.658 0.000 0.958 104 E CA -1.165 54.920 56.400 -0.525 0.000 0.779 104 E CB 2.730 32.296 29.700 -0.223 0.000 1.278 104 E HN 0.573 nan 8.360 nan 0.000 0.456 105 T N -2.667 111.650 114.554 -0.395 0.000 2.916 105 T HA 0.621 4.976 4.350 0.009 0.000 0.292 105 T C 0.506 175.132 174.700 -0.123 0.000 1.055 105 T CA -0.365 61.586 62.100 -0.249 0.000 1.009 105 T CB 1.769 70.554 68.868 -0.138 0.000 1.118 105 T HN 0.452 nan 8.240 nan 0.000 0.497 106 A N 0.636 123.409 122.820 -0.079 0.000 1.975 106 A HA 0.290 4.616 4.320 0.009 0.000 0.215 106 A C 0.885 178.456 177.584 -0.023 0.000 1.170 106 A CA 0.625 52.635 52.037 -0.045 0.000 0.656 106 A CB -0.243 18.738 19.000 -0.032 0.000 0.821 106 A HN 0.768 nan 8.150 nan 0.000 0.449 107 E N -0.541 119.653 120.200 -0.011 0.000 2.320 107 E HA 0.485 4.841 4.350 0.009 0.000 0.264 107 E C -2.777 173.839 176.600 0.027 0.000 0.923 107 E CA -2.433 53.973 56.400 0.010 0.000 0.796 107 E CB 0.219 29.930 29.700 0.018 0.000 1.262 107 E HN -0.007 nan 8.360 nan 0.000 0.428 108 P HA 0.160 nan 4.420 nan 0.000 0.270 108 P C -0.485 176.866 177.300 0.084 0.000 1.227 108 P CA 0.093 63.227 63.100 0.057 0.000 0.788 108 P CB 0.364 32.094 31.700 0.050 0.000 0.926 109 L N -2.181 119.111 121.223 0.115 0.000 2.765 109 L HA 0.530 4.875 4.340 0.009 0.000 0.263 109 L C -1.452 175.529 176.870 0.185 0.000 1.068 109 L CA -1.267 53.664 54.840 0.151 0.000 0.903 109 L CB 1.411 43.581 42.059 0.185 0.000 1.512 109 L HN 0.113 nan 8.230 nan 0.000 0.404 110 Y N 1.497 121.833 120.300 0.060 0.000 2.556 110 Y HA 0.432 4.986 4.550 0.006 0.000 0.352 110 Y C -1.316 174.611 175.900 0.045 0.000 1.006 110 Y CA -0.133 57.994 58.100 0.045 0.000 1.277 110 Y CB 0.273 38.734 38.460 0.003 0.000 1.136 110 Y HN 0.494 nan 8.280 nan 0.000 0.523 111 Y N 6.833 126.959 120.300 -0.290 0.000 2.334 111 Y HA 0.493 5.046 4.550 0.005 0.000 0.336 111 Y C -0.644 175.014 175.900 -0.404 0.000 0.960 111 Y CA -1.066 56.883 58.100 -0.250 0.000 1.164 111 Y CB 0.642 39.025 38.460 -0.129 0.000 1.155 111 Y HN 0.613 nan 8.280 nan 0.000 0.478 112 R N 4.712 124.979 120.500 -0.387 0.000 2.412 112 R HA 0.790 5.135 4.340 0.009 0.000 0.304 112 R C -1.724 174.477 176.300 -0.164 0.000 1.066 112 R CA -0.438 55.501 56.100 -0.269 0.000 0.923 112 R CB 0.382 30.499 30.300 -0.304 0.000 1.156 112 R HN 0.712 nan 8.270 nan 0.000 0.513 113 A N 3.809 126.640 122.820 0.018 0.000 2.330 113 A HA 0.560 4.886 4.320 0.009 0.000 0.327 113 A C -0.892 176.698 177.584 0.011 0.000 1.155 113 A CA -0.640 51.419 52.037 0.037 0.000 0.803 113 A CB 1.137 20.242 19.000 0.175 0.000 1.208 113 A HN 0.772 nan 8.150 nan 0.000 0.477 114 E N 2.417 122.618 120.200 0.002 0.000 2.317 114 E HA 0.381 4.737 4.350 0.009 0.000 0.270 114 E C -2.629 173.976 176.600 0.010 0.000 0.885 114 E CA -1.971 54.428 56.400 -0.003 0.000 0.760 114 E CB 2.578 32.268 29.700 -0.018 0.000 1.227 114 E HN 0.429 nan 8.360 nan 0.000 0.434 115 P HA 0.046 nan 4.420 nan 0.000 0.220 115 P C -0.222 177.082 177.300 0.007 0.000 1.806 115 P CA 0.051 63.157 63.100 0.009 0.000 0.976 115 P CB -0.236 31.466 31.700 0.004 0.000 1.952 116 V N -1.921 117.994 119.914 0.003 0.000 3.204 116 V HA 0.842 4.967 4.120 0.009 0.000 0.316 116 V C 1.360 177.422 176.094 -0.053 0.000 1.160 116 V CA -0.383 61.899 62.300 -0.030 0.000 1.044 116 V CB 0.967 32.752 31.823 -0.063 0.000 1.136 116 V HN 0.075 nan 8.190 nan 0.000 0.455 117 G N -1.438 107.300 108.800 -0.104 0.000 2.985 117 G HA2 0.290 4.256 3.960 0.009 0.000 0.209 117 G HA3 0.290 4.256 3.960 0.009 0.000 0.209 117 G C 0.169 174.800 174.900 -0.449 0.000 1.165 117 G CA 0.836 45.863 45.100 -0.121 0.000 0.776 117 G HN 1.099 nan 8.290 nan 0.000 0.541 118 C N -1.373 117.486 119.300 -0.735 0.000 3.181 118 C HA 0.494 4.959 4.460 0.009 0.000 0.362 118 C C 1.746 176.370 174.990 -0.611 0.000 1.125 118 C CA -0.017 58.520 59.018 -0.802 0.000 1.265 118 C CB 0.882 28.458 27.740 -0.273 0.000 1.632 118 C HN 0.176 nan 8.230 nan 0.000 0.525 119 T N 2.373 116.704 114.554 -0.373 0.000 2.833 119 T HA -0.095 4.260 4.350 0.009 0.000 0.269 119 T C 1.836 176.481 174.700 -0.091 0.000 1.054 119 T CA 1.885 63.929 62.100 -0.093 0.000 1.135 119 T CB -0.147 68.754 68.868 0.054 0.000 0.869 119 T HN 0.975 nan 8.240 nan 0.000 0.466 120 A N 1.219 123.992 122.820 -0.077 0.000 2.067 120 A HA -0.080 4.246 4.320 0.009 0.000 0.219 120 A C 2.490 180.051 177.584 -0.038 0.000 1.158 120 A CA 1.659 53.675 52.037 -0.035 0.000 0.661 120 A CB -1.024 17.963 19.000 -0.022 0.000 0.801 120 A HN 0.454 nan 8.150 nan 0.000 0.452 121 T N 0.442 114.955 114.554 -0.069 0.000 2.788 121 T HA -0.085 4.270 4.350 0.009 0.000 0.268 121 T C 1.746 176.422 174.700 -0.040 0.000 1.044 121 T CA 1.521 63.590 62.100 -0.051 0.000 1.139 121 T CB -0.386 68.439 68.868 -0.072 0.000 0.867 121 T HN 0.489 nan 8.240 nan 0.000 0.454 122 I N 0.746 121.279 120.570 -0.061 0.000 2.202 122 I HA -0.108 4.068 4.170 0.009 0.000 0.242 122 I C 2.235 178.325 176.117 -0.045 0.000 1.091 122 I CA 1.175 62.440 61.300 -0.057 0.000 1.368 122 I CB -0.457 37.493 38.000 -0.084 0.000 1.058 122 I HN 0.180 nan 8.210 nan 0.000 0.410 123 L N 0.586 121.782 121.223 -0.045 0.000 2.131 123 L HA -0.221 4.125 4.340 0.009 0.000 0.210 123 L C 2.344 179.313 176.870 0.166 0.000 1.092 123 L CA 1.288 56.131 54.840 0.006 0.000 0.759 123 L CB -0.778 41.313 42.059 0.052 0.000 0.903 123 L HN 0.348 nan 8.230 nan 0.000 0.435 124 N N 0.705 119.473 118.700 0.113 0.000 2.069 124 N HA -0.215 4.531 4.740 0.009 0.000 0.191 124 N C 1.747 177.324 175.510 0.112 0.000 1.031 124 N CA 1.571 54.686 53.050 0.109 0.000 0.852 124 N CB 0.031 38.531 38.487 0.021 0.000 1.018 124 N HN 0.156 nan 8.380 nan 0.000 0.423 125 K N -0.369 120.067 120.400 0.060 0.000 2.063 125 K HA -0.105 4.221 4.320 0.009 0.000 0.208 125 K C 2.133 178.773 176.600 0.066 0.000 1.048 125 K CA 1.650 57.967 56.287 0.049 0.000 0.928 125 K CB -0.154 32.359 32.500 0.021 0.000 0.713 125 K HN 0.301 nan 8.250 nan 0.000 0.442 126 M N -0.758 118.875 119.600 0.055 0.000 2.175 126 M HA -0.168 4.317 4.480 0.009 0.000 0.264 126 M C 1.791 178.109 176.300 0.029 0.000 1.063 126 M CA 1.569 56.881 55.300 0.020 0.000 1.119 126 M CB -0.372 32.197 32.600 -0.052 0.000 1.377 126 M HN 0.134 nan 8.290 nan 0.000 0.415 127 Y N 0.889 121.207 120.300 0.030 0.000 2.128 127 Y HA -0.267 4.290 4.550 0.010 0.000 0.284 127 Y C 2.444 178.358 175.900 0.022 0.000 1.154 127 Y CA 1.666 59.785 58.100 0.031 0.000 1.149 127 Y CB -0.297 38.175 38.460 0.020 0.000 0.976 127 Y HN 0.144 nan 8.280 nan 0.000 0.505 128 K N -0.076 120.431 120.400 0.178 0.000 2.097 128 K HA -0.172 4.154 4.320 0.009 0.000 0.205 128 K C 1.863 178.505 176.600 0.070 0.000 1.050 128 K CA 1.581 57.928 56.287 0.101 0.000 0.938 128 K CB -0.194 32.348 32.500 0.069 0.000 0.718 128 K HN 0.397 nan 8.250 nan 0.000 0.442 129 E N 0.688 120.924 120.200 0.060 0.000 2.153 129 E HA -0.120 4.235 4.350 0.009 0.000 0.194 129 E C 1.260 177.882 176.600 0.036 0.000 0.988 129 E CA 0.785 57.211 56.400 0.043 0.000 0.811 129 E CB 0.053 29.777 29.700 0.041 0.000 0.746 129 E HN 0.262 nan 8.360 nan 0.000 0.466 130 N N 0.714 119.436 118.700 0.037 0.000 2.280 130 N HA -0.029 4.717 4.740 0.009 0.000 0.192 130 N C -0.128 175.406 175.510 0.040 0.000 1.109 130 N CA 0.070 53.136 53.050 0.026 0.000 0.855 130 N CB 0.430 38.916 38.487 -0.002 0.000 0.974 130 N HN 0.055 nan 8.380 nan 0.000 0.482 131 N N 0.538 119.272 118.700 0.056 0.000 2.727 131 N HA -0.168 4.577 4.740 0.009 0.000 0.249 131 N C -1.411 174.144 175.510 0.075 0.000 1.048 131 N CA 0.292 53.377 53.050 0.058 0.000 0.714 131 N CB -1.178 37.331 38.487 0.037 0.000 0.959 131 N HN -0.080 nan 8.380 nan 0.000 0.544 132 V N 0.856 120.845 119.914 0.125 0.000 2.398 132 V HA 0.231 4.356 4.120 0.009 0.000 0.286 132 V C 0.790 177.017 176.094 0.222 0.000 1.026 132 V CA -0.929 61.473 62.300 0.170 0.000 0.868 132 V CB 1.673 33.605 31.823 0.182 0.000 0.982 132 V HN 0.217 nan 8.190 nan 0.000 0.443 133 K N 5.152 125.627 120.400 0.125 0.000 2.401 133 K HA 0.298 4.624 4.320 0.009 0.000 0.278 133 K C -0.491 176.106 176.600 -0.004 0.000 1.018 133 K CA -0.277 56.039 56.287 0.049 0.000 0.981 133 K CB 0.435 32.950 32.500 0.025 0.000 0.933 133 K HN 0.606 nan 8.250 nan 0.000 0.477 134 I N 4.755 125.218 120.570 -0.180 0.000 2.337 134 I HA 0.051 4.226 4.170 0.009 0.000 0.291 134 I C 0.529 176.528 176.117 -0.197 0.000 1.046 134 I CA -0.266 60.799 61.300 -0.391 0.000 1.324 134 I CB 0.892 38.546 38.000 -0.576 0.000 1.409 134 I HN 0.602 nan 8.210 nan 0.000 0.494 135 E N 5.682 125.802 120.200 -0.133 0.000 2.404 135 E HA -0.013 4.343 4.350 0.009 0.000 0.261 135 E C 0.942 177.483 176.600 -0.099 0.000 1.074 135 E CA -0.262 56.094 56.400 -0.073 0.000 0.917 135 E CB 1.161 30.845 29.700 -0.027 0.000 0.965 135 E HN 0.485 nan 8.360 nan 0.000 0.433 136 K N 2.384 122.748 120.400 -0.059 0.000 2.077 136 K HA -0.296 4.030 4.320 0.009 0.000 0.213 136 K C 1.341 177.887 176.600 -0.090 0.000 1.051 136 K CA 2.080 58.335 56.287 -0.052 0.000 0.929 136 K CB 0.060 32.569 32.500 0.016 0.000 0.715 136 K HN 0.460 nan 8.250 nan 0.000 0.451 137 E N 0.033 120.216 120.200 -0.028 0.000 2.158 137 E HA -0.100 4.255 4.350 0.009 0.000 0.191 137 E C 2.012 178.502 176.600 -0.182 0.000 0.982 137 E CA 0.633 57.024 56.400 -0.016 0.000 0.823 137 E CB 0.081 29.856 29.700 0.125 0.000 0.766 137 E HN 0.299 nan 8.360 nan 0.000 0.468 138 I N 1.235 121.722 120.570 -0.137 0.000 2.315 138 I HA -0.186 3.989 4.170 0.009 0.000 0.248 138 I C 2.447 178.410 176.117 -0.256 0.000 1.117 138 I CA 1.016 62.228 61.300 -0.147 0.000 1.404 138 I CB -1.266 36.679 38.000 -0.093 0.000 1.071 138 I HN 0.036 nan 8.210 nan 0.000 0.419 139 A N 1.092 123.731 122.820 -0.303 0.000 1.933 139 A HA -0.090 4.236 4.320 0.009 0.000 0.218 139 A C 2.511 179.816 177.584 -0.465 0.000 1.175 139 A CA 1.781 53.624 52.037 -0.323 0.000 0.628 139 A CB -1.277 17.566 19.000 -0.263 0.000 0.814 139 A HN 0.424 nan 8.150 nan 0.000 0.444 140 G N -0.059 108.243 108.800 -0.831 0.000 2.418 140 G HA2 -0.180 3.785 3.960 0.009 0.000 0.217 140 G HA3 -0.180 3.785 3.960 0.009 0.000 0.217 140 G C 1.532 175.810 174.900 -1.036 0.000 1.158 140 G CA 1.058 45.127 45.100 -1.717 0.000 0.771 140 G HN 0.442 nan 8.290 nan 0.000 0.545 141 L N -0.355 120.517 121.223 -0.586 0.000 2.093 141 L HA -0.032 4.313 4.340 0.009 0.000 0.208 141 L C 3.075 179.880 176.870 -0.108 0.000 1.085 141 L CA 0.963 55.698 54.840 -0.176 0.000 0.755 141 L CB -0.401 41.624 42.059 -0.056 0.000 0.904 141 L HN 0.249 nan 8.230 nan 0.000 0.435 142 M N -0.537 118.975 119.600 -0.147 0.000 2.117 142 M HA -0.223 4.263 4.480 0.009 0.000 0.262 142 M C 2.304 178.566 176.300 -0.063 0.000 1.065 142 M CA 1.588 56.839 55.300 -0.082 0.000 1.114 142 M CB -0.403 32.143 32.600 -0.090 0.000 1.361 142 M HN 0.199 nan 8.290 nan 0.000 0.408 143 L N -0.045 121.112 121.223 -0.111 0.000 2.042 143 L HA -0.145 4.200 4.340 0.009 0.000 0.210 143 L C 2.339 179.244 176.870 0.058 0.000 1.076 143 L CA 1.886 56.707 54.840 -0.032 0.000 0.749 143 L CB -0.694 41.307 42.059 -0.097 0.000 0.893 143 L HN 0.142 nan 8.230 nan 0.000 0.432 144 S N 0.038 115.789 115.700 0.085 0.000 2.370 144 S HA -0.177 4.298 4.470 0.009 0.000 0.226 144 S C 2.121 176.784 174.600 0.104 0.000 1.033 144 S CA 1.167 59.498 58.200 0.217 0.000 1.011 144 S CB -0.739 62.634 63.200 0.288 0.000 0.852 144 S HN 0.710 nan 8.310 nan 0.000 0.457 145 A N 1.467 124.323 122.820 0.060 0.000 1.883 145 A HA -0.084 4.242 4.320 0.009 0.000 0.217 145 A C 2.090 179.680 177.584 0.010 0.000 1.186 145 A CA 1.381 53.440 52.037 0.037 0.000 0.624 145 A CB -0.742 18.272 19.000 0.023 0.000 0.822 145 A HN 0.494 nan 8.150 nan 0.000 0.444 146 I N -0.006 120.568 120.570 0.006 0.000 2.252 146 I HA -0.214 3.962 4.170 0.009 0.000 0.245 146 I C 2.166 178.251 176.117 -0.053 0.000 1.102 146 I CA 0.788 62.089 61.300 0.001 0.000 1.385 146 I CB -0.270 37.768 38.000 0.062 0.000 1.064 146 I HN 0.264 nan 8.210 nan 0.000 0.414 147 I N 0.154 120.678 120.570 -0.075 0.000 2.226 147 I HA -0.291 3.884 4.170 0.009 0.000 0.245 147 I C 2.775 178.786 176.117 -0.177 0.000 1.100 147 I CA 1.534 62.695 61.300 -0.231 0.000 1.374 147 I CB -1.227 36.693 38.000 -0.133 0.000 1.057 147 I HN 0.256 nan 8.210 nan 0.000 0.413 148 S N 0.774 116.432 115.700 -0.071 0.000 2.348 148 S HA -0.207 4.268 4.470 0.009 0.000 0.221 148 S C 1.703 176.287 174.600 -0.026 0.000 1.033 148 S CA 1.825 60.001 58.200 -0.040 0.000 1.010 148 S CB -0.148 63.061 63.200 0.014 0.000 0.891 148 S HN 0.353 nan 8.310 nan 0.000 0.442 149 D N 0.608 121.005 120.400 -0.005 0.000 2.178 149 D HA -0.012 4.634 4.640 0.009 0.000 0.202 149 D C 2.186 178.485 176.300 -0.001 0.000 0.974 149 D CA 1.394 55.411 54.000 0.029 0.000 0.841 149 D CB -0.320 40.502 40.800 0.037 0.000 0.953 149 D HN 0.590 nan 8.370 nan 0.000 0.478 150 S N -0.187 115.479 115.700 -0.057 0.000 2.558 150 S HA 0.045 4.520 4.470 0.009 0.000 0.217 150 S C 1.090 175.623 174.600 -0.112 0.000 0.975 150 S CA -0.211 57.951 58.200 -0.063 0.000 0.912 150 S CB -0.320 62.850 63.200 -0.051 0.000 0.776 150 S HN 0.321 nan 8.310 nan 0.000 0.526 151 L N 0.861 122.004 121.223 -0.134 0.000 3.601 151 L HA -0.168 4.178 4.340 0.009 0.000 0.469 151 L C 0.256 176.994 176.870 -0.220 0.000 1.294 151 L CA 0.140 54.899 54.840 -0.136 0.000 0.829 151 L CB -1.928 40.090 42.059 -0.069 0.000 1.628 151 L HN 0.483 nan 8.230 nan 0.000 0.868 152 L N 0.787 121.758 121.223 -0.419 0.000 3.597 152 L HA -0.277 4.069 4.340 0.009 0.000 0.440 152 L C 0.838 177.380 176.870 -0.547 0.000 1.277 152 L CA 1.879 56.325 54.840 -0.657 0.000 0.852 152 L CB -1.245 40.632 42.059 -0.303 0.000 1.708 152 L HN 0.488 nan 8.230 nan 0.000 0.885 153 F N -2.696 117.252 119.950 -0.004 0.000 2.988 153 F HA -0.392 4.140 4.527 0.009 0.000 0.287 153 F C 1.470 177.268 175.800 -0.003 0.000 0.781 153 F CA 1.214 59.212 58.000 -0.004 0.000 1.221 153 F CB -1.773 37.225 39.000 -0.004 0.000 1.392 153 F HN 0.418 nan 8.300 nan 0.000 0.425 154 K N 0.363 120.795 120.400 0.052 0.000 2.354 154 K HA 0.127 4.452 4.320 0.009 0.000 0.194 154 K C 1.177 177.796 176.600 0.032 0.000 1.045 154 K CA 0.735 57.047 56.287 0.042 0.000 1.026 154 K CB 0.367 32.872 32.500 0.008 0.000 0.866 154 K HN 0.333 nan 8.250 nan 0.000 0.530 155 S N 2.017 117.732 115.700 0.025 0.000 2.549 155 S HA 0.092 4.568 4.470 0.009 0.000 0.283 155 S C -1.508 173.114 174.600 0.037 0.000 1.320 155 S CA -1.176 57.040 58.200 0.026 0.000 1.058 155 S CB 0.705 63.919 63.200 0.025 0.000 0.882 155 S HN -0.052 nan 8.310 nan 0.000 0.498 156 P HA -0.101 nan 4.420 nan 0.000 0.221 156 P C 1.381 178.702 177.300 0.035 0.000 1.145 156 P CA 1.406 64.524 63.100 0.031 0.000 0.795 156 P CB -0.592 31.124 31.700 0.025 0.000 0.775 157 T N -4.208 110.371 114.554 0.042 0.000 3.088 157 T HA -0.010 4.346 4.350 0.009 0.000 0.259 157 T C 1.035 175.759 174.700 0.041 0.000 1.122 157 T CA -0.205 61.923 62.100 0.047 0.000 1.095 157 T CB -1.340 67.570 68.868 0.069 0.000 0.930 157 T HN 0.068 nan 8.240 nan 0.000 0.508 158 C N 4.395 123.724 119.300 0.048 0.000 2.648 158 C HA 0.568 5.034 4.460 0.009 0.000 0.419 158 C C 1.209 176.226 174.990 0.045 0.000 1.352 158 C CA -0.068 58.987 59.018 0.061 0.000 1.816 158 C CB -0.684 27.122 27.740 0.110 0.000 2.598 158 C HN 0.755 nan 8.230 nan 0.000 0.598 159 T N 2.016 116.588 114.554 0.031 0.000 2.949 159 T HA 0.355 4.711 4.350 0.009 0.000 0.287 159 T C 0.745 175.447 174.700 0.002 0.000 1.034 159 T CA -0.499 61.608 62.100 0.013 0.000 1.018 159 T CB 1.162 70.030 68.868 0.000 0.000 1.135 159 T HN 0.607 nan 8.240 nan 0.000 0.532 160 D N 0.167 120.560 120.400 -0.012 0.000 2.182 160 D HA -0.100 4.546 4.640 0.009 0.000 0.201 160 D C 2.093 178.373 176.300 -0.034 0.000 0.986 160 D CA 1.321 55.303 54.000 -0.031 0.000 0.847 160 D CB -0.051 40.732 40.800 -0.029 0.000 0.942 160 D HN 0.635 nan 8.370 nan 0.000 0.467 161 Q N 0.265 120.051 119.800 -0.023 0.000 2.124 161 Q HA -0.123 4.223 4.340 0.009 0.000 0.202 161 Q C 1.512 177.498 176.000 -0.022 0.000 0.977 161 Q CA 0.929 56.717 55.803 -0.024 0.000 0.850 161 Q CB 0.051 28.776 28.738 -0.022 0.000 0.901 161 Q HN 0.424 nan 8.270 nan 0.000 0.429 162 D N 0.169 120.563 120.400 -0.010 0.000 2.097 162 D HA -0.113 4.533 4.640 0.009 0.000 0.197 162 D C 2.072 178.392 176.300 0.032 0.000 0.984 162 D CA 1.009 55.021 54.000 0.021 0.000 0.826 162 D CB 0.003 40.833 40.800 0.050 0.000 0.973 162 D HN 0.061 nan 8.370 nan 0.000 0.460 163 V N 1.894 121.789 119.914 -0.033 0.000 2.343 163 V HA -0.247 3.879 4.120 0.009 0.000 0.247 163 V C 2.620 178.604 176.094 -0.183 0.000 1.051 163 V CA 1.898 64.063 62.300 -0.225 0.000 1.036 163 V CB -0.717 30.952 31.823 -0.256 0.000 0.654 163 V HN 0.173 nan 8.190 nan 0.000 0.451 164 A N -0.175 122.582 122.820 -0.106 0.000 1.898 164 A HA -0.080 4.246 4.320 0.009 0.000 0.216 164 A C 2.426 179.976 177.584 -0.056 0.000 1.181 164 A CA 1.977 53.965 52.037 -0.081 0.000 0.620 164 A CB -0.787 18.179 19.000 -0.057 0.000 0.819 164 A HN 0.565 nan 8.150 nan 0.000 0.442 165 A N -0.054 122.745 122.820 -0.035 0.000 1.902 165 A HA 0.138 4.463 4.320 0.009 0.000 0.217 165 A C 2.506 180.084 177.584 -0.010 0.000 1.181 165 A CA 2.147 54.171 52.037 -0.021 0.000 0.623 165 A CB -1.032 17.960 19.000 -0.014 0.000 0.818 165 A HN 1.060 nan 8.150 nan 0.000 0.443 166 A N -0.123 122.710 122.820 0.022 0.000 1.883 166 A HA -0.204 4.122 4.320 0.009 0.000 0.217 166 A C 2.134 179.734 177.584 0.026 0.000 1.186 166 A CA 2.153 54.238 52.037 0.080 0.000 0.624 166 A CB -0.499 18.659 19.000 0.262 0.000 0.822 166 A HN 0.579 nan 8.150 nan 0.000 0.444 167 K N -0.122 120.256 120.400 -0.036 0.000 2.026 167 K HA -0.205 4.120 4.320 0.009 0.000 0.208 167 K C 1.914 178.498 176.600 -0.027 0.000 1.048 167 K CA 1.768 58.033 56.287 -0.038 0.000 0.929 167 K CB -0.218 32.238 32.500 -0.073 0.000 0.713 167 K HN 0.637 nan 8.250 nan 0.000 0.439 168 E N 0.516 120.695 120.200 -0.035 0.000 2.058 168 E HA -0.212 4.143 4.350 0.009 0.000 0.194 168 E C 2.097 178.668 176.600 -0.049 0.000 0.997 168 E CA 1.543 57.920 56.400 -0.038 0.000 0.801 168 E CB -0.132 29.544 29.700 -0.040 0.000 0.746 168 E HN 0.307 nan 8.360 nan 0.000 0.450 169 L N 0.421 121.611 121.223 -0.055 0.000 2.156 169 L HA -0.102 4.243 4.340 0.009 0.000 0.208 169 L C 2.516 179.333 176.870 -0.089 0.000 1.095 169 L CA 0.739 55.525 54.840 -0.090 0.000 0.770 169 L CB -0.342 41.658 42.059 -0.098 0.000 0.914 169 L HN 0.136 nan 8.230 nan 0.000 0.439 170 A N 0.022 122.817 122.820 -0.042 0.000 1.969 170 A HA -0.243 4.083 4.320 0.009 0.000 0.218 170 A C 2.229 179.805 177.584 -0.013 0.000 1.169 170 A CA 1.781 53.805 52.037 -0.021 0.000 0.635 170 A CB -0.384 18.637 19.000 0.035 0.000 0.810 170 A HN 0.451 nan 8.150 nan 0.000 0.445 171 E N 0.021 120.212 120.200 -0.016 0.000 2.072 171 E HA -0.128 4.228 4.350 0.009 0.000 0.191 171 E C 1.717 178.307 176.600 -0.018 0.000 0.985 171 E CA 1.317 57.711 56.400 -0.009 0.000 0.801 171 E CB -0.272 29.419 29.700 -0.014 0.000 0.750 171 E HN 0.638 nan 8.360 nan 0.000 0.452 172 I N 0.576 121.119 120.570 -0.044 0.000 2.315 172 I HA -0.178 3.998 4.170 0.009 0.000 0.248 172 I C 2.320 178.408 176.117 -0.049 0.000 1.117 172 I CA 0.954 62.220 61.300 -0.056 0.000 1.404 172 I CB -0.200 37.744 38.000 -0.094 0.000 1.071 172 I HN 0.205 nan 8.210 nan 0.000 0.419 173 A N 0.305 123.085 122.820 -0.066 0.000 2.119 173 A HA 0.173 4.498 4.320 0.009 0.000 0.217 173 A C 1.872 179.517 177.584 0.101 0.000 1.153 173 A CA 0.935 52.951 52.037 -0.034 0.000 0.692 173 A CB -0.716 18.175 19.000 -0.182 0.000 0.799 173 A HN 0.571 nan 8.150 nan 0.000 0.458 174 G N -1.103 107.736 108.800 0.064 0.000 2.182 174 G HA2 -0.041 3.925 3.960 0.009 0.000 0.248 174 G HA3 -0.041 3.925 3.960 0.009 0.000 0.248 174 G C 0.205 175.174 174.900 0.115 0.000 1.042 174 G CA 0.731 45.882 45.100 0.085 0.000 0.775 174 G HN 1.818 nan 8.290 nan 0.000 0.501 175 V N -3.394 116.579 119.914 0.098 0.000 3.126 175 V HA 0.884 5.010 4.120 0.009 0.000 0.314 175 V C -0.170 175.980 176.094 0.093 0.000 1.138 175 V CA -0.967 61.398 62.300 0.108 0.000 1.034 175 V CB 2.201 34.065 31.823 0.069 0.000 1.075 175 V HN 0.264 nan 8.190 nan 0.000 0.442 176 D N 1.011 121.481 120.400 0.117 0.000 2.249 176 D HA 0.665 5.311 4.640 0.009 0.000 0.246 176 D C 1.027 177.421 176.300 0.156 0.000 1.114 176 D CA 0.391 54.458 54.000 0.111 0.000 0.854 176 D CB 1.921 42.780 40.800 0.099 0.000 1.132 176 D HN 0.919 nan 8.370 nan 0.000 0.461 177 A N 3.960 126.872 122.820 0.154 0.000 1.883 177 A HA -0.228 4.097 4.320 0.009 0.000 0.217 177 A C 1.801 179.524 177.584 0.232 0.000 1.186 177 A CA 1.525 53.697 52.037 0.225 0.000 0.624 177 A CB -0.533 18.616 19.000 0.249 0.000 0.822 177 A HN 0.794 nan 8.150 nan 0.000 0.444 178 E N -0.878 119.435 120.200 0.190 0.000 2.072 178 E HA -0.196 4.160 4.350 0.009 0.000 0.191 178 E C 2.119 178.762 176.600 0.072 0.000 0.985 178 E CA 1.169 57.654 56.400 0.142 0.000 0.801 178 E CB -0.163 29.613 29.700 0.127 0.000 0.750 178 E HN 0.833 nan 8.360 nan 0.000 0.452 179 E N 0.389 120.639 120.200 0.084 0.000 2.047 179 E HA -0.224 4.131 4.350 0.009 0.000 0.191 179 E C 2.038 178.659 176.600 0.034 0.000 0.987 179 E CA 0.866 57.300 56.400 0.057 0.000 0.799 179 E CB -0.157 29.593 29.700 0.083 0.000 0.752 179 E HN 0.276 nan 8.360 nan 0.000 0.449 180 Y N 0.610 120.899 120.300 -0.019 0.000 2.145 180 Y HA -0.097 4.458 4.550 0.009 0.000 0.286 180 Y C 2.076 177.923 175.900 -0.088 0.000 1.145 180 Y CA 2.149 60.203 58.100 -0.076 0.000 1.148 180 Y CB -0.763 37.637 38.460 -0.099 0.000 0.981 180 Y HN 0.094 nan 8.280 nan 0.000 0.507 181 G N 0.513 109.211 108.800 -0.171 0.000 2.422 181 G HA2 -0.231 3.735 3.960 0.009 0.000 0.218 181 G HA3 -0.231 3.735 3.960 0.009 0.000 0.218 181 G C 1.696 176.400 174.900 -0.326 0.000 1.146 181 G CA 1.114 46.047 45.100 -0.279 0.000 0.769 181 G HN 0.473 nan 8.290 nan 0.000 0.547 182 L N 0.138 121.226 121.223 -0.225 0.000 2.046 182 L HA -0.109 4.236 4.340 0.009 0.000 0.208 182 L C 2.694 179.379 176.870 -0.309 0.000 1.077 182 L CA 1.328 56.040 54.840 -0.213 0.000 0.747 182 L CB -0.441 41.543 42.059 -0.126 0.000 0.896 182 L HN 0.279 nan 8.230 nan 0.000 0.432 183 N N -0.634 117.827 118.700 -0.399 0.000 2.188 183 N HA -0.192 4.553 4.740 0.009 0.000 0.184 183 N C 1.922 176.848 175.510 -0.972 0.000 1.018 183 N CA 0.962 53.682 53.050 -0.549 0.000 0.858 183 N CB -0.057 38.170 38.487 -0.434 0.000 0.989 183 N HN 0.290 nan 8.380 nan 0.000 0.426 184 M N 0.676 119.646 119.600 -1.050 0.000 2.132 184 M HA -0.100 4.385 4.480 0.009 0.000 0.263 184 M C 1.652 177.662 176.300 -0.484 0.000 1.065 184 M CA 1.411 56.158 55.300 -0.921 0.000 1.122 184 M CB 0.019 32.218 32.600 -0.669 0.000 1.365 184 M HN 0.168 nan 8.290 nan 0.000 0.411 185 L N 0.127 121.126 121.223 -0.374 0.000 2.083 185 L HA -0.226 4.119 4.340 0.009 0.000 0.209 185 L C 2.513 179.261 176.870 -0.204 0.000 1.083 185 L CA 1.388 56.090 54.840 -0.230 0.000 0.752 185 L CB -0.672 41.271 42.059 -0.193 0.000 0.899 185 L HN 0.344 nan 8.230 nan 0.000 0.433 186 K N 0.496 120.748 120.400 -0.247 0.000 2.147 186 K HA -0.162 4.164 4.320 0.009 0.000 0.205 186 K C 2.022 178.523 176.600 -0.164 0.000 1.049 186 K CA 1.201 57.377 56.287 -0.186 0.000 0.936 186 K CB -0.044 32.343 32.500 -0.188 0.000 0.722 186 K HN 0.271 nan 8.250 nan 0.000 0.446 187 A N 0.728 123.406 122.820 -0.235 0.000 2.067 187 A HA 0.086 4.412 4.320 0.009 0.000 0.219 187 A C 1.204 178.754 177.584 -0.056 0.000 1.158 187 A CA 1.086 53.044 52.037 -0.132 0.000 0.661 187 A CB -0.521 18.392 19.000 -0.144 0.000 0.801 187 A HN 0.453 nan 8.150 nan 0.000 0.452 188 G N 0.000 108.757 108.800 -0.072 0.000 5.446 188 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 188 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 188 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 188 G HN 0.000 nan 8.290 nan 0.000 0.925