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 2bwn_1_A DATA FIRST_RESID 2 DATA SEQUENCE DYNLALDKAI QKLHDEGRYR TFIDIEREKG AFPKAQWNRP DGGKQDITVW DATA SEQUENCE CGNDYLGMGQ HPVVLAAMHE ALEAVGAGSG GTRNISGTTA YHRRLEAEIA DATA SEQUENCE GLHQKEAALV FSSAYNANDA TLSTLRVLFP GLIIYSDSLN HASMIEGIKR DATA SEQUENCE NAGPKRIFRH NDVAHLRELI AADDPAAPKL IAFESVYSMD GDFGPIKEIC DATA SEQUENCE DIAEEFGALT YIDEVHAVGM YGPRGAGVAE RDGLMHRIDI FNGTLAXAYG DATA SEQUENCE VFGGYIAASA RMVDAVRSYA PGFIFSTSLP PAIAAGAQAS IAFLKTAEGQ DATA SEQUENCE KLRDAQQMHA KVLKMRLKAL GMPIIDHGSH IVPVVIGDPV HTKAVSDMLL DATA SEQUENCE SDYGVYVQPI NFPTVPRGTE RLRFTPSPVH DLKQIDGLVH AMDLLW 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.186 176.300 -0.189 0.000 2.045 2 D CA 0.000 53.893 54.000 -0.179 0.000 0.868 2 D CB 0.000 40.759 40.800 -0.068 0.000 0.688 3 Y N 1.593 121.897 120.300 0.007 0.000 2.242 3 Y HA -0.063 4.453 4.550 -0.058 0.000 0.291 3 Y C 2.151 178.057 175.900 0.010 0.000 1.137 3 Y CA 0.897 59.002 58.100 0.008 0.000 1.181 3 Y CB -0.150 38.315 38.460 0.008 0.000 0.989 3 Y HN 0.387 nan 8.280 nan 0.000 0.527 4 N N 0.021 118.816 118.700 0.159 0.000 2.188 4 N HA -0.135 4.571 4.740 -0.058 0.000 0.184 4 N C 1.881 177.424 175.510 0.055 0.000 1.018 4 N CA 0.883 53.989 53.050 0.093 0.000 0.858 4 N CB -0.589 37.941 38.487 0.073 0.000 0.989 4 N HN 0.287 nan 8.380 nan 0.000 0.426 5 L N 1.221 122.463 121.223 0.032 0.000 2.017 5 L HA -0.031 4.275 4.340 -0.058 0.000 0.208 5 L C 2.083 178.963 176.870 0.017 0.000 1.073 5 L CA 1.589 56.437 54.840 0.013 0.000 0.745 5 L CB -0.957 41.097 42.059 -0.009 0.000 0.894 5 L HN 0.120 nan 8.230 nan 0.000 0.432 6 A N -0.513 122.317 122.820 0.016 0.000 1.908 6 A HA -0.186 4.099 4.320 -0.058 0.000 0.218 6 A C 2.278 179.888 177.584 0.043 0.000 1.181 6 A CA 2.089 54.140 52.037 0.023 0.000 0.627 6 A CB -0.923 18.092 19.000 0.024 0.000 0.818 6 A HN 0.519 nan 8.150 nan 0.000 0.445 7 L N -0.696 120.562 121.223 0.060 0.000 2.056 7 L HA -0.187 4.119 4.340 -0.058 0.000 0.207 7 L C 2.188 179.089 176.870 0.051 0.000 1.078 7 L CA 1.469 56.345 54.840 0.060 0.000 0.749 7 L CB -0.694 41.406 42.059 0.068 0.000 0.901 7 L HN 0.289 nan 8.230 nan 0.000 0.433 8 D N 0.234 120.662 120.400 0.046 0.000 2.104 8 D HA -0.169 4.436 4.640 -0.058 0.000 0.194 8 D C 2.208 178.533 176.300 0.042 0.000 0.994 8 D CA 1.128 55.153 54.000 0.042 0.000 0.830 8 D CB -0.069 40.749 40.800 0.031 0.000 0.959 8 D HN 0.243 nan 8.370 nan 0.000 0.452 9 K N 0.610 121.030 120.400 0.032 0.000 2.063 9 K HA -0.072 4.213 4.320 -0.058 0.000 0.208 9 K C 2.146 178.766 176.600 0.033 0.000 1.048 9 K CA 1.149 57.453 56.287 0.028 0.000 0.928 9 K CB -0.166 32.344 32.500 0.018 0.000 0.713 9 K HN 0.054 nan 8.250 nan 0.000 0.442 10 A N 1.643 124.484 122.820 0.036 0.000 1.902 10 A HA -0.135 4.151 4.320 -0.058 0.000 0.217 10 A C 2.181 179.787 177.584 0.037 0.000 1.181 10 A CA 1.286 53.345 52.037 0.036 0.000 0.623 10 A CB -0.547 18.476 19.000 0.040 0.000 0.818 10 A HN 0.178 nan 8.150 nan 0.000 0.443 11 I N -1.011 119.587 120.570 0.045 0.000 2.286 11 I HA -0.230 3.906 4.170 -0.058 0.000 0.245 11 I C 2.704 178.834 176.117 0.021 0.000 1.104 11 I CA 1.581 62.905 61.300 0.040 0.000 1.397 11 I CB -0.250 37.794 38.000 0.075 0.000 1.072 11 I HN 0.374 nan 8.210 nan 0.000 0.417 12 Q N 1.752 121.602 119.800 0.084 0.000 2.084 12 Q HA -0.251 4.054 4.340 -0.058 0.000 0.202 12 Q C 2.093 178.145 176.000 0.087 0.000 0.978 12 Q CA 1.820 57.702 55.803 0.132 0.000 0.844 12 Q CB -0.262 28.525 28.738 0.081 0.000 0.898 12 Q HN 0.303 nan 8.270 nan 0.000 0.426 13 K N -0.349 120.078 120.400 0.045 0.000 2.089 13 K HA -0.206 4.079 4.320 -0.058 0.000 0.210 13 K C 1.902 178.519 176.600 0.028 0.000 1.048 13 K CA 1.717 58.022 56.287 0.030 0.000 0.926 13 K CB -0.289 32.224 32.500 0.022 0.000 0.714 13 K HN 0.327 nan 8.250 nan 0.000 0.448 14 L N -0.039 121.190 121.223 0.009 0.000 2.017 14 L HA -0.218 4.087 4.340 -0.058 0.000 0.208 14 L C 2.658 179.538 176.870 0.017 0.000 1.073 14 L CA 1.214 56.057 54.840 0.005 0.000 0.745 14 L CB -0.802 41.256 42.059 -0.002 0.000 0.894 14 L HN 0.331 nan 8.230 nan 0.000 0.432 15 H N -0.005 119.109 119.070 0.074 0.000 2.321 15 H HA -0.156 4.365 4.556 -0.057 0.000 0.300 15 H C 1.922 177.255 175.328 0.009 0.000 1.087 15 H CA 1.615 57.671 56.048 0.013 0.000 1.319 15 H CB -0.277 29.437 29.762 -0.080 0.000 1.379 15 H HN 0.339 nan 8.280 nan 0.000 0.501 16 D N 0.754 121.231 120.400 0.128 0.000 2.149 16 D HA -0.114 4.491 4.640 -0.058 0.000 0.198 16 D C 1.700 178.018 176.300 0.031 0.000 0.990 16 D CA 0.972 55.006 54.000 0.058 0.000 0.839 16 D CB -0.189 40.632 40.800 0.035 0.000 0.948 16 D HN 0.550 nan 8.370 nan 0.000 0.460 17 E N -0.709 119.509 120.200 0.030 0.000 2.489 17 E HA 0.193 4.508 4.350 -0.058 0.000 0.193 17 E C 1.192 177.805 176.600 0.022 0.000 1.057 17 E CA 0.321 56.724 56.400 0.004 0.000 0.866 17 E CB 0.345 30.035 29.700 -0.017 0.000 0.916 17 E HN 0.249 nan 8.360 nan 0.000 0.500 18 G N 2.636 111.470 108.800 0.056 0.000 2.153 18 G HA2 -0.371 3.554 3.960 -0.058 0.000 0.252 18 G HA3 -0.371 3.554 3.960 -0.058 0.000 0.252 18 G C 0.876 175.829 174.900 0.088 0.000 0.994 18 G CA 0.782 45.924 45.100 0.070 0.000 0.698 18 G HN 0.433 nan 8.290 nan 0.000 0.521 19 R N -0.977 119.580 120.500 0.094 0.000 2.468 19 R HA 0.356 4.661 4.340 -0.058 0.000 0.280 19 R C 0.687 177.034 176.300 0.078 0.000 0.963 19 R CA -0.568 55.589 56.100 0.095 0.000 1.083 19 R CB 0.190 30.562 30.300 0.118 0.000 1.200 19 R HN 0.374 nan 8.270 nan 0.000 0.541 20 Y N 2.614 122.885 120.300 -0.048 0.000 2.526 20 Y HA 0.108 4.623 4.550 -0.057 0.000 0.330 20 Y C -0.226 175.640 175.900 -0.058 0.000 1.156 20 Y CA 0.001 58.022 58.100 -0.131 0.000 1.419 20 Y CB 0.589 38.895 38.460 -0.257 0.000 1.250 20 Y HN 0.009 nan 8.280 nan 0.000 0.540 21 R N 3.946 124.089 120.500 -0.594 0.000 2.294 21 R HA 0.335 4.641 4.340 -0.058 0.000 0.319 21 R C -0.811 175.186 176.300 -0.505 0.000 0.984 21 R CA -0.630 55.248 56.100 -0.369 0.000 0.861 21 R CB 1.269 31.425 30.300 -0.240 0.000 1.104 21 R HN 0.615 nan 8.270 nan 0.000 0.451 22 T N 4.579 119.057 114.554 -0.125 0.000 2.756 22 T HA 0.335 4.650 4.350 -0.058 0.000 0.290 22 T C -0.411 174.356 174.700 0.110 0.000 0.985 22 T CA -0.410 61.668 62.100 -0.037 0.000 0.955 22 T CB 0.161 69.103 68.868 0.125 0.000 0.930 22 T HN 0.158 nan 8.240 nan 0.000 0.451 23 F N 3.106 123.079 119.950 0.038 0.000 2.418 23 F HA 0.399 4.892 4.527 -0.058 0.000 0.341 23 F C 0.665 176.501 175.800 0.059 0.000 1.120 23 F CA -1.829 56.197 58.000 0.043 0.000 1.232 23 F CB 0.278 39.294 39.000 0.027 0.000 1.175 23 F HN 0.275 nan 8.300 nan 0.000 0.569 24 I N 2.598 123.304 120.570 0.226 0.000 2.339 24 I HA 0.116 4.251 4.170 -0.058 0.000 0.290 24 I C -0.046 176.098 176.117 0.046 0.000 0.994 24 I CA -0.723 60.607 61.300 0.051 0.000 1.191 24 I CB 0.999 38.783 38.000 -0.360 0.000 1.343 24 I HN 0.426 nan 8.210 nan 0.000 0.458 25 D N 8.360 128.855 120.400 0.157 0.000 2.339 25 D HA 0.386 4.991 4.640 -0.058 0.000 0.241 25 D C -0.366 176.014 176.300 0.133 0.000 1.183 25 D CA -0.143 53.930 54.000 0.122 0.000 0.859 25 D CB 0.695 41.567 40.800 0.119 0.000 1.067 25 D HN 0.525 nan 8.370 nan 0.000 0.484 26 I N -0.394 120.205 120.570 0.048 0.000 3.002 26 I HA 0.615 4.750 4.170 -0.058 0.000 0.310 26 I C -0.895 175.244 176.117 0.037 0.000 1.087 26 I CA -0.901 60.427 61.300 0.047 0.000 1.017 26 I CB 2.423 40.408 38.000 -0.024 0.000 1.226 26 I HN 0.050 nan 8.210 nan 0.000 0.443 27 E N 3.263 123.493 120.200 0.049 0.000 2.279 27 E HA 0.384 4.699 4.350 -0.058 0.000 0.252 27 E C -1.271 175.366 176.600 0.062 0.000 0.894 27 E CA -0.737 55.691 56.400 0.046 0.000 0.785 27 E CB 1.762 31.490 29.700 0.047 0.000 1.237 27 E HN 0.481 nan 8.360 nan 0.000 0.418 28 R N 1.805 122.337 120.500 0.053 0.000 2.590 28 R HA 0.046 4.352 4.340 -0.058 0.000 0.274 28 R C 0.212 176.649 176.300 0.228 0.000 1.061 28 R CA 0.179 56.330 56.100 0.085 0.000 1.081 28 R CB 0.636 30.878 30.300 -0.097 0.000 0.984 28 R HN 0.501 nan 8.270 nan 0.000 0.448 29 E N 3.213 123.576 120.200 0.271 0.000 2.001 29 E HA -0.013 4.302 4.350 -0.058 0.000 0.279 29 E C -0.450 176.264 176.600 0.190 0.000 1.045 29 E CA -0.535 55.986 56.400 0.201 0.000 0.833 29 E CB 0.605 30.379 29.700 0.124 0.000 1.077 29 E HN 0.152 nan 8.360 nan 0.000 0.397 30 K N 3.075 123.524 120.400 0.083 0.000 2.472 30 K HA -0.011 4.275 4.320 -0.058 0.000 0.280 30 K C 0.636 177.087 176.600 -0.248 0.000 1.028 30 K CA 1.396 57.555 56.287 -0.213 0.000 1.045 30 K CB 0.524 32.957 32.500 -0.112 0.000 0.902 30 K HN 0.833 nan 8.250 nan 0.000 0.478 31 G N 2.622 111.162 108.800 -0.432 0.000 2.194 31 G HA2 -0.261 3.665 3.960 -0.058 0.000 0.236 31 G HA3 -0.261 3.665 3.960 -0.058 0.000 0.236 31 G C 0.348 175.137 174.900 -0.185 0.000 0.987 31 G CA 0.362 45.298 45.100 -0.273 0.000 0.635 31 G HN 0.907 nan 8.290 nan 0.000 0.520 32 A N -0.317 122.420 122.820 -0.137 0.000 2.605 32 A HA 0.712 4.997 4.320 -0.058 0.000 0.292 32 A C 0.290 177.939 177.584 0.107 0.000 1.055 32 A CA -0.389 51.641 52.037 -0.013 0.000 0.969 32 A CB 0.220 19.233 19.000 0.022 0.000 1.236 32 A HN 0.442 nan 8.150 nan 0.000 0.534 33 F N 0.934 120.842 119.950 -0.070 0.000 2.595 33 F HA 0.232 4.725 4.527 -0.058 0.000 0.359 33 F C -1.253 174.444 175.800 -0.171 0.000 1.147 33 F CA -1.240 56.695 58.000 -0.107 0.000 1.341 33 F CB 0.296 39.234 39.000 -0.104 0.000 1.104 33 F HN 0.145 nan 8.300 nan 0.000 0.603 34 P HA 0.023 nan 4.420 nan 0.000 0.253 34 P C -0.143 177.106 177.300 -0.085 0.000 1.459 34 P CA -0.055 62.919 63.100 -0.210 0.000 0.908 34 P CB 0.124 31.437 31.700 -0.644 0.000 1.470 35 K N 1.202 121.621 120.400 0.032 0.000 2.350 35 K HA 0.466 4.751 4.320 -0.058 0.000 0.279 35 K C -0.251 176.403 176.600 0.090 0.000 1.027 35 K CA -0.023 56.304 56.287 0.067 0.000 0.969 35 K CB 0.292 32.840 32.500 0.080 0.000 0.954 35 K HN 0.062 nan 8.250 nan 0.000 0.474 36 A N 3.246 126.118 122.820 0.087 0.000 2.556 36 A HA 0.353 4.638 4.320 -0.058 0.000 0.294 36 A C -1.596 176.053 177.584 0.109 0.000 1.091 36 A CA -0.774 51.316 52.037 0.087 0.000 0.704 36 A CB 1.453 20.489 19.000 0.060 0.000 1.300 36 A HN 0.715 nan 8.150 nan 0.000 0.406 37 Q N 0.761 120.623 119.800 0.104 0.000 2.278 37 Q HA 0.388 4.693 4.340 -0.058 0.000 0.257 37 Q C -1.434 174.665 176.000 0.166 0.000 0.928 37 Q CA -0.439 55.432 55.803 0.114 0.000 0.932 37 Q CB 0.915 29.695 28.738 0.070 0.000 1.221 37 Q HN 0.702 nan 8.270 nan 0.000 0.434 38 W N 5.932 127.219 121.300 -0.023 0.000 2.335 38 W HA 0.340 4.966 4.660 -0.057 0.000 0.307 38 W C -1.143 175.356 176.519 -0.033 0.000 1.117 38 W CA -1.049 56.264 57.345 -0.053 0.000 1.228 38 W CB 0.760 30.184 29.460 -0.061 0.000 1.240 38 W HN 0.557 nan 8.180 nan 0.000 0.468 39 N N 7.031 125.693 118.700 -0.063 0.000 2.521 39 N HA 0.171 4.876 4.740 -0.058 0.000 0.236 39 N C 0.041 175.292 175.510 -0.432 0.000 1.067 39 N CA -0.144 52.780 53.050 -0.210 0.000 0.939 39 N CB 0.476 38.934 38.487 -0.048 0.000 1.201 39 N HN 0.357 nan 8.380 nan 0.000 0.511 40 R N 1.736 121.772 120.500 -0.773 0.000 2.679 40 R HA 0.143 4.448 4.340 -0.058 0.000 0.269 40 R C -1.192 174.923 176.300 -0.309 0.000 1.076 40 R CA -1.265 54.324 56.100 -0.853 0.000 1.160 40 R CB 0.299 30.014 30.300 -0.974 0.000 1.054 40 R HN 0.246 nan 8.270 nan 0.000 0.507 41 P HA -0.148 nan 4.420 nan 0.000 0.220 41 P C 0.317 177.578 177.300 -0.065 0.000 1.148 41 P CA 1.125 64.200 63.100 -0.041 0.000 0.803 41 P CB 0.062 31.785 31.700 0.037 0.000 0.782 42 D N -1.310 119.027 120.400 -0.106 0.000 2.363 42 D HA 0.018 4.623 4.640 -0.058 0.000 0.226 42 D C 1.463 177.706 176.300 -0.096 0.000 1.020 42 D CA 0.884 54.832 54.000 -0.088 0.000 0.892 42 D CB -0.938 39.810 40.800 -0.088 0.000 0.900 42 D HN 0.248 nan 8.370 nan 0.000 0.531 43 G N -0.956 107.772 108.800 -0.120 0.000 2.175 43 G HA2 -0.155 3.770 3.960 -0.058 0.000 0.244 43 G HA3 -0.155 3.770 3.960 -0.058 0.000 0.244 43 G C 0.632 175.454 174.900 -0.129 0.000 0.982 43 G CA 0.084 45.121 45.100 -0.104 0.000 0.641 43 G HN 0.798 nan 8.290 nan 0.000 0.527 44 G N -0.380 108.312 108.800 -0.180 0.000 2.562 44 G HA2 0.571 4.496 3.960 -0.058 0.000 0.275 44 G HA3 0.571 4.496 3.960 -0.058 0.000 0.275 44 G C -0.260 174.497 174.900 -0.238 0.000 1.196 44 G CA -0.283 44.705 45.100 -0.188 0.000 0.908 44 G HN 0.413 nan 8.290 nan 0.000 0.524 45 K N -0.075 120.219 120.400 -0.176 0.000 2.397 45 K HA 0.398 4.683 4.320 -0.058 0.000 0.253 45 K C -0.788 175.759 176.600 -0.089 0.000 0.932 45 K CA -0.476 55.727 56.287 -0.140 0.000 0.795 45 K CB 2.388 34.847 32.500 -0.069 0.000 1.159 45 K HN 0.562 nan 8.250 nan 0.000 0.424 46 Q N 2.495 122.273 119.800 -0.038 0.000 2.305 46 Q HA 0.200 4.505 4.340 -0.058 0.000 0.271 46 Q C -1.388 174.712 176.000 0.167 0.000 1.046 46 Q CA -0.810 55.040 55.803 0.077 0.000 0.798 46 Q CB 1.567 30.389 28.738 0.139 0.000 1.286 46 Q HN 0.465 nan 8.270 nan 0.000 0.435 47 D N 4.006 124.488 120.400 0.137 0.000 2.424 47 D HA 0.302 4.907 4.640 -0.058 0.000 0.244 47 D C -0.001 176.411 176.300 0.187 0.000 1.134 47 D CA 0.497 54.583 54.000 0.143 0.000 0.881 47 D CB 0.531 41.397 40.800 0.110 0.000 1.191 47 D HN 0.547 nan 8.370 nan 0.000 0.445 48 I N -2.382 118.298 120.570 0.183 0.000 3.174 48 I HA 0.524 4.659 4.170 -0.058 0.000 0.313 48 I C -0.581 175.636 176.117 0.166 0.000 1.155 48 I CA -0.858 60.557 61.300 0.192 0.000 0.977 48 I CB 2.413 40.518 38.000 0.176 0.000 1.248 48 I HN -0.063 nan 8.210 nan 0.000 0.453 49 T N 2.816 117.494 114.554 0.206 0.000 2.758 49 T HA 0.449 4.764 4.350 -0.058 0.000 0.285 49 T C -0.230 174.579 174.700 0.182 0.000 0.981 49 T CA -0.391 61.803 62.100 0.155 0.000 0.965 49 T CB 1.396 70.392 68.868 0.213 0.000 0.927 49 T HN 0.396 nan 8.240 nan 0.000 0.448 50 V N 4.119 124.072 119.914 0.065 0.000 2.508 50 V HA 0.155 4.241 4.120 -0.058 0.000 0.281 50 V C -0.067 176.040 176.094 0.021 0.000 1.041 50 V CA 0.084 62.450 62.300 0.109 0.000 1.016 50 V CB 0.705 32.545 31.823 0.027 0.000 0.984 50 V HN 1.031 nan 8.190 nan 0.000 0.478 51 W N 2.748 124.114 121.300 0.109 0.000 2.714 51 W HA 0.249 4.874 4.660 -0.059 0.000 0.353 51 W C 1.411 177.896 176.519 -0.057 0.000 0.999 51 W CA -0.250 57.153 57.345 0.096 0.000 1.629 51 W CB 0.778 30.347 29.460 0.181 0.000 1.106 51 W HN 0.805 nan 8.180 nan 0.000 0.545 52 C N -2.281 117.010 119.300 -0.016 0.000 3.657 52 C HA 0.663 5.088 4.460 -0.058 0.000 0.291 52 C C 1.304 176.229 174.990 -0.109 0.000 1.572 52 C CA -0.107 58.828 59.018 -0.137 0.000 1.818 52 C CB -1.089 26.416 27.740 -0.391 0.000 2.903 52 C HN 0.058 nan 8.230 nan 0.000 0.632 53 G N 1.121 109.873 108.800 -0.080 0.000 2.599 53 G HA2 0.348 4.273 3.960 -0.058 0.000 0.264 53 G HA3 0.348 4.273 3.960 -0.058 0.000 0.264 53 G C 0.377 175.150 174.900 -0.213 0.000 1.200 53 G CA -0.201 44.824 45.100 -0.125 0.000 0.896 53 G HN 0.364 nan 8.290 nan 0.000 0.536 54 N N -0.663 117.840 118.700 -0.327 0.000 2.236 54 N HA 0.019 4.724 4.740 -0.058 0.000 0.196 54 N C 0.106 175.178 175.510 -0.730 0.000 1.114 54 N CA -0.032 52.589 53.050 -0.715 0.000 0.859 54 N CB 0.686 38.925 38.487 -0.413 0.000 0.982 54 N HN 0.515 nan 8.380 nan 0.000 0.493 55 D N 0.143 120.328 120.400 -0.358 0.000 2.608 55 D HA 0.008 4.613 4.640 -0.058 0.000 0.224 55 D C 0.607 176.867 176.300 -0.067 0.000 1.123 55 D CA -0.299 53.601 54.000 -0.167 0.000 1.030 55 D CB -0.290 40.446 40.800 -0.107 0.000 1.093 55 D HN 0.065 nan 8.370 nan 0.000 0.497 56 Y N 0.754 121.066 120.300 0.020 0.000 2.256 56 Y HA -0.088 4.427 4.550 -0.057 0.000 0.288 56 Y C 1.817 177.731 175.900 0.023 0.000 1.155 56 Y CA 0.938 59.052 58.100 0.024 0.000 1.203 56 Y CB -0.088 38.338 38.460 -0.057 0.000 0.980 56 Y HN 0.354 nan 8.280 nan 0.000 0.530 57 L N -1.475 119.848 121.223 0.167 0.000 2.728 57 L HA 0.322 4.627 4.340 -0.058 0.000 0.238 57 L C 1.423 178.384 176.870 0.151 0.000 1.143 57 L CA 0.394 55.308 54.840 0.125 0.000 0.937 57 L CB -0.053 42.052 42.059 0.076 0.000 1.225 57 L HN 0.318 nan 8.230 nan 0.000 0.507 58 G N 0.384 109.290 108.800 0.176 0.000 2.198 58 G HA2 -0.314 3.611 3.960 -0.058 0.000 0.260 58 G HA3 -0.314 3.611 3.960 -0.058 0.000 0.260 58 G C 0.872 175.922 174.900 0.249 0.000 1.025 58 G CA 0.346 45.609 45.100 0.272 0.000 0.769 58 G HN 0.158 nan 8.290 nan 0.000 0.507 59 M N 0.182 119.901 119.600 0.198 0.000 2.476 59 M HA 0.049 4.494 4.480 -0.058 0.000 0.262 59 M C 2.570 178.976 176.300 0.176 0.000 1.079 59 M CA 1.381 56.778 55.300 0.162 0.000 1.104 59 M CB -1.272 31.402 32.600 0.123 0.000 1.409 59 M HN 0.392 nan 8.290 nan 0.000 0.467 60 G N 1.156 110.112 108.800 0.260 0.000 2.462 60 G HA2 -0.227 3.699 3.960 -0.058 0.000 0.220 60 G HA3 -0.227 3.699 3.960 -0.058 0.000 0.220 60 G C 1.293 176.297 174.900 0.172 0.000 1.121 60 G CA 0.781 46.056 45.100 0.293 0.000 0.758 60 G HN 0.720 nan 8.290 nan 0.000 0.559 61 Q N -0.979 118.804 119.800 -0.030 0.000 2.219 61 Q HA 0.190 4.496 4.340 -0.058 0.000 0.209 61 Q C 0.281 176.157 176.000 -0.206 0.000 0.854 61 Q CA -0.556 55.026 55.803 -0.367 0.000 0.960 61 Q CB 0.007 28.106 28.738 -1.066 0.000 1.116 61 Q HN 0.410 nan 8.270 nan 0.000 0.500 62 H N 2.453 121.428 119.070 -0.157 0.000 2.803 62 H HA 0.077 4.599 4.556 -0.057 0.000 0.330 62 H C -1.693 173.536 175.328 -0.165 0.000 1.057 62 H CA -1.299 54.636 56.048 -0.188 0.000 1.458 62 H CB 1.607 31.228 29.762 -0.235 0.000 1.470 62 H HN 0.068 nan 8.280 nan 0.000 0.560 63 P HA -0.173 nan 4.420 nan 0.000 0.218 63 P C 1.694 179.005 177.300 0.018 0.000 1.149 63 P CA 1.379 64.413 63.100 -0.110 0.000 0.817 63 P CB 0.064 31.657 31.700 -0.178 0.000 0.785 64 V N -2.753 117.244 119.914 0.139 0.000 2.427 64 V HA -0.161 3.924 4.120 -0.058 0.000 0.248 64 V C 2.117 178.236 176.094 0.042 0.000 1.051 64 V CA 1.645 63.993 62.300 0.080 0.000 1.048 64 V CB -1.703 30.142 31.823 0.037 0.000 0.666 64 V HN -0.068 nan 8.190 nan 0.000 0.456 65 V N 0.620 120.556 119.914 0.037 0.000 2.237 65 V HA -0.224 3.861 4.120 -0.058 0.000 0.245 65 V C 2.709 178.805 176.094 0.003 0.000 1.046 65 V CA 2.577 64.885 62.300 0.013 0.000 1.007 65 V CB -0.742 31.094 31.823 0.022 0.000 0.638 65 V HN 0.488 nan 8.190 nan 0.000 0.445 66 L N 0.041 121.267 121.223 0.004 0.000 2.046 66 L HA -0.164 4.141 4.340 -0.058 0.000 0.208 66 L C 2.774 179.675 176.870 0.052 0.000 1.077 66 L CA 1.535 56.359 54.840 -0.027 0.000 0.747 66 L CB -0.865 41.198 42.059 0.006 0.000 0.896 66 L HN 0.375 nan 8.230 nan 0.000 0.432 67 A N 0.227 123.106 122.820 0.098 0.000 1.883 67 A HA -0.245 4.040 4.320 -0.058 0.000 0.217 67 A C 2.549 180.188 177.584 0.092 0.000 1.186 67 A CA 2.006 54.115 52.037 0.121 0.000 0.624 67 A CB -0.830 18.210 19.000 0.067 0.000 0.822 67 A HN 0.416 nan 8.150 nan 0.000 0.444 68 A N -0.685 122.167 122.820 0.053 0.000 1.908 68 A HA -0.157 4.128 4.320 -0.058 0.000 0.218 68 A C 2.280 179.872 177.584 0.013 0.000 1.181 68 A CA 1.963 54.028 52.037 0.045 0.000 0.627 68 A CB -0.558 18.466 19.000 0.040 0.000 0.818 68 A HN 0.568 nan 8.150 nan 0.000 0.445 69 M N -1.627 117.949 119.600 -0.040 0.000 2.099 69 M HA -0.112 4.333 4.480 -0.058 0.000 0.262 69 M C 2.200 178.436 176.300 -0.105 0.000 1.067 69 M CA 1.338 56.569 55.300 -0.116 0.000 1.124 69 M CB -0.656 31.834 32.600 -0.184 0.000 1.353 69 M HN 0.461 nan 8.290 nan 0.000 0.410 70 H N -0.005 119.048 119.070 -0.028 0.000 2.353 70 H HA -0.127 4.394 4.556 -0.058 0.000 0.300 70 H C 1.977 177.291 175.328 -0.023 0.000 1.090 70 H CA 1.551 57.583 56.048 -0.027 0.000 1.327 70 H CB -0.335 29.414 29.762 -0.020 0.000 1.383 70 H HN 0.505 nan 8.280 nan 0.000 0.508 71 E N 0.304 120.575 120.200 0.118 0.000 2.051 71 E HA -0.131 4.184 4.350 -0.058 0.000 0.192 71 E C 2.410 179.035 176.600 0.041 0.000 0.991 71 E CA 0.878 57.323 56.400 0.075 0.000 0.799 71 E CB 0.057 29.807 29.700 0.083 0.000 0.748 71 E HN 0.401 nan 8.360 nan 0.000 0.449 72 A N 0.871 123.682 122.820 -0.015 0.000 1.902 72 A HA -0.173 4.112 4.320 -0.058 0.000 0.217 72 A C 2.164 179.659 177.584 -0.147 0.000 1.181 72 A CA 1.048 52.986 52.037 -0.164 0.000 0.623 72 A CB -0.664 18.107 19.000 -0.382 0.000 0.818 72 A HN 0.213 nan 8.150 nan 0.000 0.443 73 L N -0.631 120.537 121.223 -0.092 0.000 2.012 73 L HA -0.191 4.115 4.340 -0.058 0.000 0.210 73 L C 2.636 179.492 176.870 -0.023 0.000 1.073 73 L CA 1.411 56.215 54.840 -0.060 0.000 0.748 73 L CB -0.545 41.497 42.059 -0.029 0.000 0.891 73 L HN 0.347 nan 8.230 nan 0.000 0.431 74 E N -0.063 120.141 120.200 0.006 0.000 2.150 74 E HA -0.135 4.180 4.350 -0.058 0.000 0.193 74 E C 2.168 178.779 176.600 0.020 0.000 0.985 74 E CA 1.214 57.624 56.400 0.016 0.000 0.814 74 E CB -0.074 29.641 29.700 0.026 0.000 0.752 74 E HN 0.474 nan 8.360 nan 0.000 0.466 75 A N 0.738 123.575 122.820 0.028 0.000 1.855 75 A HA -0.071 4.214 4.320 -0.058 0.000 0.213 75 A C 2.226 179.840 177.584 0.050 0.000 1.195 75 A CA 1.834 53.907 52.037 0.060 0.000 0.610 75 A CB -0.102 18.977 19.000 0.131 0.000 0.837 75 A HN 0.185 nan 8.150 nan 0.000 0.444 76 V N -4.916 115.004 119.914 0.011 0.000 3.502 76 V HA 0.600 4.685 4.120 -0.058 0.000 0.288 76 V C 0.922 177.004 176.094 -0.020 0.000 1.461 76 V CA 0.536 62.842 62.300 0.010 0.000 1.029 76 V CB -0.745 31.098 31.823 0.033 0.000 0.843 76 V HN 1.811 nan 8.190 nan 0.000 0.438 77 G N 0.474 109.251 108.800 -0.038 0.000 2.627 77 G HA2 0.179 4.104 3.960 -0.058 0.000 0.214 77 G HA3 0.179 4.104 3.960 -0.058 0.000 0.214 77 G C 0.715 175.583 174.900 -0.054 0.000 1.331 77 G CA -0.114 44.966 45.100 -0.034 0.000 0.891 77 G HN 1.344 nan 8.290 nan 0.000 0.539 78 A N -0.805 121.991 122.820 -0.039 0.000 1.929 78 A HA 0.567 4.852 4.320 -0.058 0.000 0.216 78 A C 1.725 179.282 177.584 -0.046 0.000 1.176 78 A CA 2.554 54.564 52.037 -0.045 0.000 0.628 78 A CB -0.528 18.453 19.000 -0.032 0.000 0.816 78 A HN 2.480 nan 8.150 nan 0.000 0.444 79 G N -2.531 106.251 108.800 -0.031 0.000 2.866 79 G HA2 0.416 4.342 3.960 -0.058 0.000 0.289 79 G HA3 0.416 4.342 3.960 -0.058 0.000 0.289 79 G C 0.669 175.571 174.900 0.005 0.000 1.396 79 G CA 0.676 45.768 45.100 -0.014 0.000 0.848 79 G HN 0.501 nan 8.290 nan 0.000 0.515 80 S N -1.907 113.814 115.700 0.035 0.000 2.446 80 S HA 0.307 4.742 4.470 -0.058 0.000 0.225 80 S C 1.955 176.568 174.600 0.021 0.000 1.016 80 S CA 1.314 59.549 58.200 0.057 0.000 0.943 80 S CB -0.062 63.198 63.200 0.100 0.000 0.786 80 S HN 2.594 nan 8.310 nan 0.000 0.508 81 G N 0.109 108.913 108.800 0.007 0.000 2.159 81 G HA2 0.139 4.064 3.960 -0.058 0.000 0.256 81 G HA3 0.139 4.064 3.960 -0.058 0.000 0.256 81 G C 0.459 175.351 174.900 -0.014 0.000 0.977 81 G CA -0.032 45.067 45.100 -0.002 0.000 0.652 81 G HN 1.566 nan 8.290 nan 0.000 0.531 82 G N -1.971 106.813 108.800 -0.028 0.000 2.430 82 G HA2 0.779 4.704 3.960 -0.058 0.000 0.300 82 G HA3 0.779 4.704 3.960 -0.058 0.000 0.300 82 G C -0.134 174.710 174.900 -0.094 0.000 1.330 82 G CA 0.669 45.739 45.100 -0.050 0.000 0.813 82 G HN 1.540 nan 8.290 nan 0.000 0.487 83 T N -1.265 113.219 114.554 -0.115 0.000 2.828 83 T HA 0.343 4.658 4.350 -0.058 0.000 0.290 83 T C 1.397 175.956 174.700 -0.235 0.000 1.019 83 T CA -0.287 61.695 62.100 -0.196 0.000 1.031 83 T CB 1.287 70.039 68.868 -0.192 0.000 1.001 83 T HN 0.414 nan 8.240 nan 0.000 0.531 84 R N 1.066 121.360 120.500 -0.344 0.000 2.127 84 R HA -0.063 4.242 4.340 -0.058 0.000 0.238 84 R C 2.158 178.363 176.300 -0.159 0.000 1.134 84 R CA 1.172 57.099 56.100 -0.289 0.000 0.975 84 R CB -0.981 29.115 30.300 -0.339 0.000 0.865 84 R HN 0.680 nan 8.270 nan 0.000 0.447 85 N N 0.453 119.058 118.700 -0.158 0.000 2.216 85 N HA -0.032 4.673 4.740 -0.058 0.000 0.183 85 N C 0.503 175.962 175.510 -0.086 0.000 1.017 85 N CA 0.825 53.812 53.050 -0.105 0.000 0.861 85 N CB 0.276 38.685 38.487 -0.130 0.000 0.986 85 N HN 0.173 nan 8.380 nan 0.000 0.428 86 I N 1.249 121.763 120.570 -0.093 0.000 2.503 86 I HA 0.038 4.174 4.170 -0.058 0.000 0.277 86 I C 0.407 176.490 176.117 -0.057 0.000 1.078 86 I CA -0.271 60.992 61.300 -0.061 0.000 1.184 86 I CB 0.857 38.829 38.000 -0.047 0.000 1.353 86 I HN 0.010 nan 8.210 nan 0.000 0.490 87 S N 2.270 117.941 115.700 -0.048 0.000 2.929 87 S HA -0.194 4.241 4.470 -0.058 0.000 0.271 87 S C 1.150 175.725 174.600 -0.042 0.000 1.295 87 S CA 0.946 59.125 58.200 -0.034 0.000 1.277 87 S CB -1.950 61.239 63.200 -0.019 0.000 1.557 87 S HN 0.833 nan 8.310 nan 0.000 0.666 88 G N 0.315 109.062 108.800 -0.088 0.000 3.233 88 G HA2 0.418 4.343 3.960 -0.058 0.000 0.234 88 G HA3 0.418 4.343 3.960 -0.058 0.000 0.234 88 G C 0.130 174.880 174.900 -0.250 0.000 1.137 88 G CA 0.519 45.540 45.100 -0.131 0.000 0.763 88 G HN 0.630 nan 8.290 nan 0.000 0.549 89 T N 1.733 116.184 114.554 -0.171 0.000 2.728 89 T HA 0.489 4.804 4.350 -0.058 0.000 0.296 89 T C 0.346 175.055 174.700 0.015 0.000 0.940 89 T CA -0.065 61.944 62.100 -0.153 0.000 1.013 89 T CB 1.235 70.055 68.868 -0.081 0.000 0.912 89 T HN 0.297 nan 8.240 nan 0.000 0.484 90 T N -0.245 114.420 114.554 0.185 0.000 2.930 90 T HA 0.688 5.003 4.350 -0.058 0.000 0.290 90 T C 1.597 176.428 174.700 0.218 0.000 1.052 90 T CA -0.470 61.792 62.100 0.271 0.000 1.017 90 T CB 1.499 70.634 68.868 0.445 0.000 1.137 90 T HN 0.333 nan 8.240 nan 0.000 0.511 91 A N 0.262 123.126 122.820 0.073 0.000 1.986 91 A HA -0.036 4.249 4.320 -0.058 0.000 0.220 91 A C 1.854 179.365 177.584 -0.122 0.000 1.171 91 A CA 1.531 53.517 52.037 -0.085 0.000 0.640 91 A CB -1.456 17.399 19.000 -0.242 0.000 0.811 91 A HN 0.904 nan 8.150 nan 0.000 0.451 92 Y N -0.609 119.698 120.300 0.012 0.000 2.200 92 Y HA -0.208 4.307 4.550 -0.058 0.000 0.290 92 Y C 2.662 178.492 175.900 -0.117 0.000 1.137 92 Y CA 1.632 59.685 58.100 -0.078 0.000 1.163 92 Y CB -0.502 37.871 38.460 -0.145 0.000 0.988 92 Y HN 0.455 nan 8.280 nan 0.000 0.518 93 H N 0.456 119.620 119.070 0.157 0.000 2.293 93 H HA -0.134 4.387 4.556 -0.058 0.000 0.300 93 H C 2.339 177.694 175.328 0.045 0.000 1.082 93 H CA 1.844 57.946 56.048 0.089 0.000 1.308 93 H CB -0.252 29.556 29.762 0.077 0.000 1.375 93 H HN 0.418 nan 8.280 nan 0.000 0.495 94 R N 1.396 121.984 120.500 0.145 0.000 2.081 94 R HA -0.068 4.237 4.340 -0.058 0.000 0.235 94 R C 2.273 178.582 176.300 0.014 0.000 1.131 94 R CA 1.141 57.278 56.100 0.061 0.000 0.960 94 R CB -0.356 29.963 30.300 0.033 0.000 0.856 94 R HN 0.165 nan 8.270 nan 0.000 0.436 95 R N 0.461 120.953 120.500 -0.014 0.000 2.081 95 R HA -0.108 4.198 4.340 -0.058 0.000 0.235 95 R C 2.395 178.671 176.300 -0.040 0.000 1.131 95 R CA 1.454 57.529 56.100 -0.043 0.000 0.960 95 R CB -0.528 29.726 30.300 -0.075 0.000 0.856 95 R HN 0.217 nan 8.270 nan 0.000 0.436 96 L N 1.648 122.857 121.223 -0.022 0.000 1.994 96 L HA -0.164 4.141 4.340 -0.058 0.000 0.208 96 L C 1.789 178.620 176.870 -0.064 0.000 1.071 96 L CA 1.853 56.666 54.840 -0.046 0.000 0.745 96 L CB -0.405 41.638 42.059 -0.026 0.000 0.892 96 L HN 0.109 nan 8.230 nan 0.000 0.431 97 E N -0.424 119.766 120.200 -0.017 0.000 2.085 97 E HA -0.245 4.071 4.350 -0.058 0.000 0.194 97 E C 2.154 178.722 176.600 -0.053 0.000 0.994 97 E CA 1.195 57.581 56.400 -0.022 0.000 0.801 97 E CB -0.343 29.375 29.700 0.029 0.000 0.743 97 E HN 0.675 nan 8.360 nan 0.000 0.453 98 A N 1.165 123.958 122.820 -0.045 0.000 1.933 98 A HA -0.249 4.036 4.320 -0.058 0.000 0.218 98 A C 2.046 179.581 177.584 -0.083 0.000 1.175 98 A CA 1.738 53.743 52.037 -0.052 0.000 0.628 98 A CB -0.368 18.606 19.000 -0.043 0.000 0.814 98 A HN 0.148 nan 8.150 nan 0.000 0.444 99 E N 0.124 120.261 120.200 -0.106 0.000 2.072 99 E HA -0.104 4.211 4.350 -0.058 0.000 0.191 99 E C 1.713 178.192 176.600 -0.202 0.000 0.985 99 E CA 1.282 57.597 56.400 -0.143 0.000 0.801 99 E CB -0.313 29.294 29.700 -0.154 0.000 0.750 99 E HN 0.652 nan 8.360 nan 0.000 0.452 100 I N 0.219 120.643 120.570 -0.243 0.000 2.202 100 I HA -0.238 3.897 4.170 -0.058 0.000 0.242 100 I C 2.381 178.379 176.117 -0.198 0.000 1.091 100 I CA 0.976 62.066 61.300 -0.349 0.000 1.368 100 I CB -0.416 37.270 38.000 -0.522 0.000 1.058 100 I HN 0.184 nan 8.210 nan 0.000 0.410 101 A N 1.044 123.794 122.820 -0.116 0.000 1.883 101 A HA -0.177 4.108 4.320 -0.058 0.000 0.217 101 A C 2.441 179.995 177.584 -0.050 0.000 1.186 101 A CA 2.100 54.114 52.037 -0.038 0.000 0.624 101 A CB -1.550 17.438 19.000 -0.021 0.000 0.822 101 A HN 0.471 nan 8.150 nan 0.000 0.444 102 G N -0.300 108.449 108.800 -0.084 0.000 2.440 102 G HA2 -0.180 3.745 3.960 -0.058 0.000 0.218 102 G HA3 -0.180 3.745 3.960 -0.058 0.000 0.218 102 G C 1.496 176.315 174.900 -0.136 0.000 1.154 102 G CA 1.218 46.264 45.100 -0.090 0.000 0.767 102 G HN 0.503 nan 8.290 nan 0.000 0.552 103 L N 0.093 121.188 121.223 -0.214 0.000 2.013 103 L HA -0.100 4.205 4.340 -0.058 0.000 0.212 103 L C 2.173 178.774 176.870 -0.448 0.000 1.073 103 L CA 1.821 56.455 54.840 -0.342 0.000 0.753 103 L CB -0.410 41.365 42.059 -0.473 0.000 0.890 103 L HN 0.315 nan 8.230 nan 0.000 0.432 104 H N -0.290 118.646 119.070 -0.224 0.000 2.529 104 H HA 0.199 4.721 4.556 -0.057 0.000 0.277 104 H C 0.241 175.473 175.328 -0.161 0.000 1.004 104 H CA 0.256 56.102 56.048 -0.337 0.000 1.167 104 H CB 0.060 29.504 29.762 -0.530 0.000 1.445 104 H HN 0.498 nan 8.280 nan 0.000 0.554 105 Q N 0.811 120.598 119.800 -0.023 0.000 2.434 105 Q HA -0.174 4.131 4.340 -0.058 0.000 0.299 105 Q C -0.358 175.683 176.000 0.068 0.000 1.286 105 Q CA 0.692 56.507 55.803 0.020 0.000 0.872 105 Q CB -0.513 28.244 28.738 0.032 0.000 1.193 105 Q HN 0.205 nan 8.270 nan 0.000 0.466 106 K N -0.112 120.331 120.400 0.072 0.000 2.221 106 K HA 0.272 4.557 4.320 -0.058 0.000 0.243 106 K C 0.884 177.518 176.600 0.056 0.000 0.968 106 K CA -0.525 55.817 56.287 0.092 0.000 0.846 106 K CB 0.821 33.400 32.500 0.131 0.000 1.141 106 K HN 0.114 nan 8.250 nan 0.000 0.434 107 E N 0.464 120.698 120.200 0.056 0.000 2.153 107 E HA -0.092 4.224 4.350 -0.058 0.000 0.194 107 E C 0.119 176.736 176.600 0.028 0.000 0.988 107 E CA 0.942 57.364 56.400 0.037 0.000 0.811 107 E CB 0.232 29.955 29.700 0.039 0.000 0.746 107 E HN 0.557 nan 8.360 nan 0.000 0.466 108 A N -0.201 122.642 122.820 0.038 0.000 2.602 108 A HA 0.793 5.078 4.320 -0.058 0.000 0.290 108 A C -1.606 176.004 177.584 0.043 0.000 1.114 108 A CA -0.153 51.902 52.037 0.029 0.000 0.683 108 A CB 1.835 20.850 19.000 0.025 0.000 1.281 108 A HN 0.087 nan 8.150 nan 0.000 0.416 109 A N -0.475 122.365 122.820 0.033 0.000 2.606 109 A HA 0.783 5.068 4.320 -0.058 0.000 0.293 109 A C -2.132 175.490 177.584 0.063 0.000 1.082 109 A CA -0.379 51.693 52.037 0.059 0.000 0.685 109 A CB 1.510 20.515 19.000 0.007 0.000 1.284 109 A HN 1.935 nan 8.150 nan 0.000 0.408 110 L N 1.557 122.861 121.223 0.136 0.000 2.439 110 L HA 0.657 4.963 4.340 -0.058 0.000 0.270 110 L C -0.478 176.546 176.870 0.257 0.000 0.972 110 L CA -0.531 54.367 54.840 0.098 0.000 0.836 110 L CB 1.886 43.935 42.059 -0.016 0.000 1.255 110 L HN 1.164 nan 8.230 nan 0.000 0.404 111 V N 1.883 121.926 119.914 0.214 0.000 2.567 111 V HA 0.679 4.764 4.120 -0.058 0.000 0.289 111 V C -0.605 175.609 176.094 0.201 0.000 1.049 111 V CA -0.088 62.395 62.300 0.305 0.000 0.969 111 V CB 1.212 33.192 31.823 0.261 0.000 0.995 111 V HN 0.564 nan 8.190 nan 0.000 0.471 112 F N 1.840 121.940 119.950 0.249 0.000 2.639 112 F HA 0.560 5.053 4.527 -0.058 0.000 0.339 112 F C 1.744 177.616 175.800 0.120 0.000 1.071 112 F CA -0.516 57.606 58.000 0.204 0.000 0.994 112 F CB 1.813 40.923 39.000 0.184 0.000 1.341 112 F HN 0.506 nan 8.300 nan 0.000 0.498 113 S N -0.252 115.627 115.700 0.299 0.000 2.400 113 S HA -0.064 4.372 4.470 -0.058 0.000 0.232 113 S C 0.275 174.873 174.600 -0.003 0.000 1.025 113 S CA 1.360 59.673 58.200 0.189 0.000 0.993 113 S CB -0.364 62.958 63.200 0.204 0.000 0.808 113 S HN 0.633 nan 8.310 nan 0.000 0.478 114 S N -1.716 114.007 115.700 0.038 0.000 2.611 114 S HA 0.733 5.169 4.470 -0.058 0.000 0.268 114 S C 0.357 174.939 174.600 -0.029 0.000 1.156 114 S CA -0.361 57.764 58.200 -0.124 0.000 0.817 114 S CB 1.285 64.417 63.200 -0.112 0.000 1.122 114 S HN 0.079 nan 8.310 nan 0.000 0.466 115 A N 0.286 123.049 122.820 -0.096 0.000 2.015 115 A HA 0.068 4.353 4.320 -0.058 0.000 0.219 115 A C 1.707 179.236 177.584 -0.093 0.000 1.163 115 A CA 1.491 53.445 52.037 -0.140 0.000 0.646 115 A CB -1.225 17.653 19.000 -0.203 0.000 0.806 115 A HN 1.019 nan 8.150 nan 0.000 0.448 116 Y N 1.714 121.954 120.300 -0.100 0.000 2.097 116 Y HA -0.275 4.241 4.550 -0.055 0.000 0.282 116 Y C 2.195 178.059 175.900 -0.059 0.000 1.152 116 Y CA 2.329 60.418 58.100 -0.018 0.000 1.136 116 Y CB -0.257 38.223 38.460 0.034 0.000 0.975 116 Y HN 0.344 nan 8.280 nan 0.000 0.498 117 N N 0.379 119.196 118.700 0.195 0.000 2.166 117 N HA -0.167 4.538 4.740 -0.058 0.000 0.186 117 N C 1.994 177.318 175.510 -0.310 0.000 1.019 117 N CA 1.383 54.490 53.050 0.097 0.000 0.856 117 N CB -0.855 37.771 38.487 0.230 0.000 0.993 117 N HN 0.525 nan 8.380 nan 0.000 0.426 118 A N 1.721 124.189 122.820 -0.587 0.000 1.883 118 A HA -0.172 4.114 4.320 -0.058 0.000 0.217 118 A C 2.128 179.355 177.584 -0.594 0.000 1.186 118 A CA 1.513 52.825 52.037 -1.209 0.000 0.624 118 A CB -0.553 18.041 19.000 -0.677 0.000 0.822 118 A HN 0.230 nan 8.150 nan 0.000 0.444 119 N N 0.030 118.543 118.700 -0.312 0.000 2.058 119 N HA -0.149 4.556 4.740 -0.058 0.000 0.191 119 N C 1.579 176.951 175.510 -0.230 0.000 1.037 119 N CA 1.604 54.545 53.050 -0.182 0.000 0.848 119 N CB -0.542 37.843 38.487 -0.171 0.000 1.021 119 N HN 0.547 nan 8.380 nan 0.000 0.422 120 D N 0.639 120.882 120.400 -0.261 0.000 2.097 120 D HA -0.040 4.565 4.640 -0.058 0.000 0.195 120 D C 1.670 177.917 176.300 -0.089 0.000 0.989 120 D CA 1.323 55.210 54.000 -0.189 0.000 0.827 120 D CB -0.143 40.559 40.800 -0.164 0.000 0.966 120 D HN 0.216 nan 8.370 nan 0.000 0.456 121 A N -0.533 122.247 122.820 -0.067 0.000 1.898 121 A HA -0.094 4.192 4.320 -0.058 0.000 0.216 121 A C 2.409 180.021 177.584 0.046 0.000 1.181 121 A CA 2.146 54.217 52.037 0.056 0.000 0.620 121 A CB -0.854 18.284 19.000 0.230 0.000 0.819 121 A HN 0.322 nan 8.150 nan 0.000 0.442 122 T N 0.448 114.981 114.554 -0.035 0.000 2.701 122 T HA -0.045 4.270 4.350 -0.058 0.000 0.263 122 T C 1.856 176.542 174.700 -0.024 0.000 1.040 122 T CA 1.442 63.563 62.100 0.035 0.000 1.147 122 T CB -0.390 68.533 68.868 0.091 0.000 0.865 122 T HN 0.318 nan 8.240 nan 0.000 0.426 123 L N 1.587 122.724 121.223 -0.144 0.000 2.046 123 L HA -0.130 4.176 4.340 -0.058 0.000 0.208 123 L C 2.941 179.751 176.870 -0.099 0.000 1.077 123 L CA 1.521 56.234 54.840 -0.212 0.000 0.747 123 L CB -0.668 41.192 42.059 -0.332 0.000 0.896 123 L HN 0.382 nan 8.230 nan 0.000 0.432 124 S N -1.937 113.725 115.700 -0.064 0.000 2.383 124 S HA -0.157 4.278 4.470 -0.058 0.000 0.227 124 S C 1.922 176.522 174.600 -0.001 0.000 1.026 124 S CA 1.504 59.689 58.200 -0.025 0.000 0.981 124 S CB -0.721 62.478 63.200 -0.002 0.000 0.818 124 S HN 0.343 nan 8.310 nan 0.000 0.472 125 T N 2.859 117.423 114.554 0.017 0.000 2.904 125 T HA 0.201 4.516 4.350 -0.058 0.000 0.267 125 T C 1.653 176.317 174.700 -0.059 0.000 1.059 125 T CA 1.028 63.138 62.100 0.016 0.000 1.137 125 T CB -0.504 68.408 68.868 0.074 0.000 0.879 125 T HN 0.296 nan 8.240 nan 0.000 0.467 126 L N 0.561 121.761 121.223 -0.039 0.000 2.127 126 L HA -0.115 4.191 4.340 -0.058 0.000 0.211 126 L C 2.819 179.686 176.870 -0.006 0.000 1.089 126 L CA 1.299 56.120 54.840 -0.031 0.000 0.757 126 L CB -0.463 41.666 42.059 0.115 0.000 0.899 126 L HN 0.179 nan 8.230 nan 0.000 0.434 127 R N -0.837 119.663 120.500 -0.000 0.000 2.092 127 R HA -0.102 4.203 4.340 -0.058 0.000 0.231 127 R C 2.218 178.503 176.300 -0.026 0.000 1.119 127 R CA 1.093 57.201 56.100 0.013 0.000 0.970 127 R CB -0.343 29.957 30.300 0.002 0.000 0.864 127 R HN 0.218 nan 8.270 nan 0.000 0.440 128 V N 1.423 121.293 119.914 -0.072 0.000 2.323 128 V HA -0.184 3.901 4.120 -0.058 0.000 0.244 128 V C 2.262 178.217 176.094 -0.232 0.000 1.041 128 V CA 1.507 63.743 62.300 -0.106 0.000 1.025 128 V CB -0.341 31.437 31.823 -0.075 0.000 0.656 128 V HN 0.265 nan 8.190 nan 0.000 0.451 129 L N -1.354 119.631 121.223 -0.397 0.000 2.141 129 L HA -0.037 4.268 4.340 -0.058 0.000 0.209 129 L C 0.529 177.023 176.870 -0.626 0.000 1.094 129 L CA 1.196 55.631 54.840 -0.676 0.000 0.763 129 L CB -0.191 41.286 42.059 -0.970 0.000 0.908 129 L HN 0.293 nan 8.230 nan 0.000 0.437 130 F N -0.193 119.717 119.950 -0.066 0.000 2.449 130 F HA 0.388 4.888 4.527 -0.044 0.000 0.344 130 F C -2.301 173.482 175.800 -0.029 0.000 1.180 130 F CA -3.628 54.350 58.000 -0.037 0.000 1.209 130 F CB -0.168 38.821 39.000 -0.019 0.000 1.440 130 F HN -0.281 nan 8.300 nan 0.000 0.526 131 P HA 0.187 nan 4.420 nan 0.000 0.264 131 P C 0.974 178.315 177.300 0.067 0.000 1.193 131 P CA 0.994 64.129 63.100 0.058 0.000 0.763 131 P CB 0.762 32.482 31.700 0.034 0.000 0.810 132 G N 1.886 110.714 108.800 0.046 0.000 2.157 132 G HA2 -0.269 3.656 3.960 -0.058 0.000 0.248 132 G HA3 -0.269 3.656 3.960 -0.058 0.000 0.248 132 G C -0.042 174.879 174.900 0.036 0.000 0.979 132 G CA -0.327 44.794 45.100 0.034 0.000 0.650 132 G HN 0.599 nan 8.290 nan 0.000 0.529 133 L N 1.412 122.672 121.223 0.061 0.000 2.601 133 L HA 0.407 4.712 4.340 -0.058 0.000 0.277 133 L C 0.642 177.514 176.870 0.002 0.000 1.219 133 L CA 0.469 55.346 54.840 0.061 0.000 0.915 133 L CB 0.190 42.318 42.059 0.115 0.000 1.160 133 L HN 0.220 nan 8.230 nan 0.000 0.494 134 I N 6.896 127.457 120.570 -0.013 0.000 2.312 134 I HA 0.283 4.418 4.170 -0.058 0.000 0.290 134 I C -0.143 175.866 176.117 -0.180 0.000 1.008 134 I CA -0.277 60.934 61.300 -0.148 0.000 1.226 134 I CB 0.778 38.661 38.000 -0.195 0.000 1.371 134 I HN 0.469 nan 8.210 nan 0.000 0.468 135 I N 6.852 127.288 120.570 -0.223 0.000 2.315 135 I HA 0.212 4.347 4.170 -0.058 0.000 0.291 135 I C -0.841 175.127 176.117 -0.248 0.000 1.006 135 I CA -0.551 60.674 61.300 -0.124 0.000 1.265 135 I CB 0.523 38.480 38.000 -0.071 0.000 1.387 135 I HN 0.388 nan 8.210 nan 0.000 0.475 136 Y N 4.632 124.964 120.300 0.052 0.000 2.367 136 Y HA 0.371 4.906 4.550 -0.024 0.000 0.342 136 Y C 0.561 176.624 175.900 0.271 0.000 0.979 136 Y CA -0.278 57.902 58.100 0.133 0.000 1.161 136 Y CB 1.517 40.008 38.460 0.051 0.000 1.155 136 Y HN 0.447 nan 8.280 nan 0.000 0.503 137 S N 3.105 118.978 115.700 0.288 0.000 2.532 137 S HA 0.176 4.612 4.470 -0.058 0.000 0.299 137 S C -0.947 173.392 174.600 -0.435 0.000 1.105 137 S CA -0.940 57.298 58.200 0.064 0.000 1.018 137 S CB 0.641 63.834 63.200 -0.011 0.000 1.021 137 S HN 0.764 nan 8.310 nan 0.000 0.483 138 D N 2.991 123.007 120.400 -0.640 0.000 2.493 138 D HA -0.012 4.593 4.640 -0.058 0.000 0.240 138 D C 1.489 177.572 176.300 -0.361 0.000 1.142 138 D CA 0.433 53.892 54.000 -0.902 0.000 0.872 138 D CB 1.102 41.763 40.800 -0.231 0.000 1.173 138 D HN 0.701 nan 8.370 nan 0.000 0.467 139 S N 3.621 119.128 115.700 -0.321 0.000 2.419 139 S HA -0.171 4.265 4.470 -0.058 0.000 0.235 139 S C 1.710 176.259 174.600 -0.085 0.000 1.019 139 S CA 0.692 58.811 58.200 -0.135 0.000 0.982 139 S CB -0.099 63.058 63.200 -0.071 0.000 0.789 139 S HN 0.620 nan 8.310 nan 0.000 0.490 140 L N 1.323 122.502 121.223 -0.074 0.000 2.791 140 L HA 0.312 4.617 4.340 -0.058 0.000 0.239 140 L C 0.030 176.977 176.870 0.128 0.000 1.203 140 L CA -0.514 54.277 54.840 -0.081 0.000 1.002 140 L CB -0.545 41.276 42.059 -0.397 0.000 1.295 140 L HN 0.156 nan 8.230 nan 0.000 0.504 141 N N 0.562 119.345 118.700 0.139 0.000 2.441 141 N HA -0.058 4.648 4.740 -0.058 0.000 0.251 141 N C 0.268 175.844 175.510 0.110 0.000 1.242 141 N CA 0.251 53.407 53.050 0.176 0.000 0.898 141 N CB 0.335 38.874 38.487 0.088 0.000 1.100 141 N HN 0.181 nan 8.380 nan 0.000 0.443 142 H N 1.054 120.134 119.070 0.018 0.000 2.998 142 H HA -0.064 4.457 4.556 -0.059 0.000 0.353 142 H C 0.944 176.239 175.328 -0.054 0.000 1.099 142 H CA 0.455 56.494 56.048 -0.015 0.000 1.393 142 H CB 0.801 30.551 29.762 -0.020 0.000 1.343 142 H HN 0.659 nan 8.280 nan 0.000 0.609 143 A N 3.437 125.909 122.820 -0.579 0.000 1.917 143 A HA -0.269 4.016 4.320 -0.058 0.000 0.219 143 A C 2.582 179.967 177.584 -0.332 0.000 1.182 143 A CA 2.352 54.158 52.037 -0.386 0.000 0.633 143 A CB -1.025 17.763 19.000 -0.352 0.000 0.819 143 A HN 0.849 nan 8.150 nan 0.000 0.448 144 S N -0.421 115.022 115.700 -0.428 0.000 2.370 144 S HA -0.213 4.222 4.470 -0.058 0.000 0.226 144 S C 2.025 176.397 174.600 -0.380 0.000 1.033 144 S CA 1.849 59.626 58.200 -0.706 0.000 1.011 144 S CB -0.612 62.219 63.200 -0.615 0.000 0.852 144 S HN 0.538 nan 8.310 nan 0.000 0.457 145 M N 0.871 120.367 119.600 -0.174 0.000 2.099 145 M HA 0.077 4.522 4.480 -0.058 0.000 0.262 145 M C 2.338 178.548 176.300 -0.151 0.000 1.067 145 M CA 1.444 56.654 55.300 -0.151 0.000 1.124 145 M CB -0.625 31.936 32.600 -0.065 0.000 1.353 145 M HN 0.298 nan 8.290 nan 0.000 0.410 146 I N 0.074 120.569 120.570 -0.125 0.000 2.163 146 I HA -0.296 3.839 4.170 -0.058 0.000 0.243 146 I C 2.495 178.550 176.117 -0.103 0.000 1.085 146 I CA 1.266 62.505 61.300 -0.103 0.000 1.347 146 I CB -0.546 37.399 38.000 -0.091 0.000 1.044 146 I HN 0.311 nan 8.210 nan 0.000 0.408 147 E N 0.822 120.948 120.200 -0.124 0.000 2.077 147 E HA -0.178 4.138 4.350 -0.058 0.000 0.193 147 E C 2.255 178.800 176.600 -0.092 0.000 0.989 147 E CA 1.531 57.876 56.400 -0.090 0.000 0.800 147 E CB -0.472 29.181 29.700 -0.079 0.000 0.746 147 E HN 0.596 nan 8.360 nan 0.000 0.452 148 G N 1.123 109.837 108.800 -0.143 0.000 2.402 148 G HA2 -0.199 3.726 3.960 -0.058 0.000 0.216 148 G HA3 -0.199 3.726 3.960 -0.058 0.000 0.216 148 G C 1.757 176.593 174.900 -0.106 0.000 1.162 148 G CA 0.463 45.488 45.100 -0.125 0.000 0.777 148 G HN 0.170 nan 8.290 nan 0.000 0.539 149 I N 0.254 120.753 120.570 -0.119 0.000 2.226 149 I HA -0.137 3.998 4.170 -0.058 0.000 0.245 149 I C 2.672 178.748 176.117 -0.070 0.000 1.100 149 I CA 1.253 62.493 61.300 -0.100 0.000 1.374 149 I CB -0.039 37.899 38.000 -0.103 0.000 1.057 149 I HN 0.100 nan 8.210 nan 0.000 0.413 150 K N 0.000 120.365 120.400 -0.059 0.000 2.305 150 K HA -0.072 4.213 4.320 -0.058 0.000 0.199 150 K C 2.015 178.599 176.600 -0.027 0.000 1.047 150 K CA 0.231 56.494 56.287 -0.040 0.000 0.976 150 K CB -0.010 32.470 32.500 -0.033 0.000 0.765 150 K HN 0.130 nan 8.250 nan 0.000 0.474 151 R N 1.797 122.281 120.500 -0.026 0.000 2.132 151 R HA -0.121 4.184 4.340 -0.058 0.000 0.233 151 R C 0.281 176.580 176.300 -0.002 0.000 1.125 151 R CA 1.611 57.707 56.100 -0.008 0.000 0.914 151 R CB -0.164 30.132 30.300 -0.006 0.000 0.845 151 R HN 0.029 nan 8.270 nan 0.000 0.431 152 N N 0.336 119.034 118.700 -0.005 0.000 2.499 152 N HA 0.237 4.942 4.740 -0.058 0.000 0.281 152 N C -1.080 174.425 175.510 -0.008 0.000 1.098 152 N CA 0.439 53.489 53.050 0.000 0.000 0.979 152 N CB 1.501 39.991 38.487 0.005 0.000 1.121 152 N HN 0.514 nan 8.380 nan 0.000 0.466 153 A N 0.946 123.763 122.820 -0.004 0.000 2.511 153 A HA 0.551 4.836 4.320 -0.058 0.000 0.242 153 A C 0.833 178.409 177.584 -0.013 0.000 1.069 153 A CA 0.628 52.660 52.037 -0.009 0.000 0.763 153 A CB -0.300 18.697 19.000 -0.004 0.000 1.001 153 A HN 0.755 nan 8.150 nan 0.000 0.498 154 G N 1.682 110.468 108.800 -0.022 0.000 2.328 154 G HA2 0.469 4.395 3.960 -0.058 0.000 0.299 154 G HA3 0.469 4.395 3.960 -0.058 0.000 0.299 154 G C -3.554 171.317 174.900 -0.048 0.000 1.435 154 G CA -0.683 44.400 45.100 -0.028 0.000 0.865 154 G HN 0.583 nan 8.290 nan 0.000 0.601 155 P HA 0.323 nan 4.420 nan 0.000 0.271 155 P C -0.674 176.540 177.300 -0.144 0.000 1.220 155 P CA 0.092 63.135 63.100 -0.095 0.000 0.768 155 P CB 0.875 32.517 31.700 -0.098 0.000 0.848 156 K N 2.432 122.742 120.400 -0.150 0.000 2.422 156 K HA 0.656 4.941 4.320 -0.058 0.000 0.251 156 K C -0.734 175.751 176.600 -0.192 0.000 0.933 156 K CA -1.094 55.087 56.287 -0.177 0.000 0.798 156 K CB 2.185 34.620 32.500 -0.108 0.000 1.238 156 K HN 0.197 nan 8.250 nan 0.000 0.428 157 R N 3.351 123.706 120.500 -0.241 0.000 2.532 157 R HA 0.426 4.731 4.340 -0.058 0.000 0.297 157 R C -0.755 175.532 176.300 -0.022 0.000 0.984 157 R CA -0.904 55.106 56.100 -0.150 0.000 0.884 157 R CB 1.296 31.453 30.300 -0.240 0.000 1.182 157 R HN 0.629 nan 8.270 nan 0.000 0.442 158 I N 4.814 125.387 120.570 0.006 0.000 2.321 158 I HA 0.300 4.435 4.170 -0.058 0.000 0.291 158 I C 0.189 176.348 176.117 0.070 0.000 0.998 158 I CA -0.967 60.337 61.300 0.007 0.000 1.227 158 I CB 0.284 38.277 38.000 -0.011 0.000 1.368 158 I HN 0.445 nan 8.210 nan 0.000 0.466 159 F N 4.562 124.502 119.950 -0.017 0.000 2.425 159 F HA 0.680 5.187 4.527 -0.033 0.000 0.331 159 F C 0.620 176.516 175.800 0.161 0.000 1.085 159 F CA -1.229 56.753 58.000 -0.030 0.000 1.028 159 F CB 0.529 39.430 39.000 -0.165 0.000 1.177 159 F HN 0.316 nan 8.300 nan 0.000 0.487 160 R N 1.173 121.977 120.500 0.507 0.000 2.640 160 R HA -0.047 4.258 4.340 -0.058 0.000 0.270 160 R C -0.342 176.051 176.300 0.154 0.000 1.024 160 R CA -0.196 56.051 56.100 0.244 0.000 1.085 160 R CB -0.143 30.270 30.300 0.188 0.000 0.963 160 R HN 0.783 nan 8.270 nan 0.000 0.426 161 H N 3.628 122.664 119.070 -0.058 0.000 3.192 161 H HA -0.125 4.398 4.556 -0.054 0.000 0.295 161 H C 0.267 175.560 175.328 -0.058 0.000 0.943 161 H CA 1.000 56.959 56.048 -0.149 0.000 1.416 161 H CB 0.090 29.722 29.762 -0.217 0.000 1.434 161 H HN 0.583 nan 8.280 nan 0.000 0.565 162 N N 2.084 120.438 118.700 -0.577 0.000 2.765 162 N HA -0.260 4.446 4.740 -0.058 0.000 0.248 162 N C -0.779 174.697 175.510 -0.057 0.000 1.063 162 N CA 1.453 54.296 53.050 -0.344 0.000 0.862 162 N CB -1.008 37.150 38.487 -0.547 0.000 1.145 162 N HN 0.728 nan 8.380 nan 0.000 0.581 163 D N 0.897 121.354 120.400 0.095 0.000 2.483 163 D HA 0.271 4.876 4.640 -0.058 0.000 0.220 163 D C 1.175 177.515 176.300 0.066 0.000 1.173 163 D CA -0.198 53.864 54.000 0.105 0.000 0.964 163 D CB 0.364 41.266 40.800 0.170 0.000 1.046 163 D HN -0.035 nan 8.370 nan 0.000 0.517 164 V N 3.256 123.137 119.914 -0.055 0.000 2.809 164 V HA -0.156 3.929 4.120 -0.058 0.000 0.256 164 V C 2.455 178.465 176.094 -0.141 0.000 1.080 164 V CA 1.553 63.743 62.300 -0.183 0.000 1.102 164 V CB -0.464 31.251 31.823 -0.180 0.000 0.705 164 V HN 0.564 nan 8.190 nan 0.000 0.475 165 A N -0.557 122.232 122.820 -0.052 0.000 1.902 165 A HA -0.276 4.010 4.320 -0.058 0.000 0.217 165 A C 2.210 179.803 177.584 0.016 0.000 1.181 165 A CA 2.021 54.044 52.037 -0.024 0.000 0.623 165 A CB -0.884 18.116 19.000 0.000 0.000 0.818 165 A HN 0.701 nan 8.150 nan 0.000 0.443 166 H N -1.009 118.025 119.070 -0.060 0.000 2.321 166 H HA -0.139 4.384 4.556 -0.055 0.000 0.300 166 H C 2.084 177.362 175.328 -0.085 0.000 1.087 166 H CA 1.525 57.556 56.048 -0.028 0.000 1.319 166 H CB -0.048 29.745 29.762 0.052 0.000 1.379 166 H HN 0.362 nan 8.280 nan 0.000 0.501 167 L N 1.555 122.618 121.223 -0.266 0.000 2.043 167 L HA -0.201 4.105 4.340 -0.058 0.000 0.212 167 L C 2.631 179.211 176.870 -0.483 0.000 1.075 167 L CA 1.727 56.224 54.840 -0.573 0.000 0.752 167 L CB -0.771 40.682 42.059 -1.011 0.000 0.891 167 L HN 0.163 nan 8.230 nan 0.000 0.432 168 R N -0.659 119.624 120.500 -0.361 0.000 2.075 168 R HA -0.190 4.115 4.340 -0.058 0.000 0.232 168 R C 2.361 178.480 176.300 -0.302 0.000 1.126 168 R CA 1.626 57.515 56.100 -0.353 0.000 0.963 168 R CB -0.289 29.904 30.300 -0.178 0.000 0.858 168 R HN 0.580 nan 8.270 nan 0.000 0.435 169 E N 0.327 120.437 120.200 -0.150 0.000 2.070 169 E HA -0.243 4.073 4.350 -0.058 0.000 0.197 169 E C 1.996 178.537 176.600 -0.099 0.000 1.004 169 E CA 1.600 57.962 56.400 -0.062 0.000 0.805 169 E CB -0.058 29.685 29.700 0.072 0.000 0.744 169 E HN 0.332 nan 8.360 nan 0.000 0.451 170 L N 0.443 121.580 121.223 -0.144 0.000 2.027 170 L HA -0.153 4.152 4.340 -0.058 0.000 0.206 170 L C 2.678 179.507 176.870 -0.068 0.000 1.074 170 L CA 0.864 55.658 54.840 -0.076 0.000 0.745 170 L CB -0.297 41.732 42.059 -0.050 0.000 0.898 170 L HN 0.250 nan 8.230 nan 0.000 0.433 171 I N -0.288 120.073 120.570 -0.349 0.000 2.315 171 I HA -0.267 3.868 4.170 -0.058 0.000 0.248 171 I C 2.577 178.359 176.117 -0.558 0.000 1.117 171 I CA 1.197 62.122 61.300 -0.625 0.000 1.404 171 I CB 0.010 37.294 38.000 -1.193 0.000 1.071 171 I HN 0.207 nan 8.210 nan 0.000 0.419 172 A N 0.411 122.884 122.820 -0.579 0.000 2.015 172 A HA -0.067 4.218 4.320 -0.058 0.000 0.219 172 A C 2.365 179.917 177.584 -0.053 0.000 1.163 172 A CA 1.427 53.315 52.037 -0.247 0.000 0.646 172 A CB -0.754 18.196 19.000 -0.082 0.000 0.806 172 A HN 0.529 nan 8.150 nan 0.000 0.448 173 A N -0.603 122.183 122.820 -0.056 0.000 2.066 173 A HA 0.064 4.349 4.320 -0.058 0.000 0.218 173 A C 0.715 178.309 177.584 0.016 0.000 1.157 173 A CA 0.568 52.603 52.037 -0.003 0.000 0.670 173 A CB -0.176 18.826 19.000 0.003 0.000 0.804 173 A HN 0.439 nan 8.150 nan 0.000 0.453 174 D N 0.423 120.837 120.400 0.023 0.000 2.354 174 D HA 0.180 4.786 4.640 -0.058 0.000 0.247 174 D C -0.481 175.851 176.300 0.053 0.000 1.138 174 D CA -0.290 53.740 54.000 0.051 0.000 0.958 174 D CB 0.482 41.349 40.800 0.112 0.000 1.144 174 D HN 0.142 nan 8.370 nan 0.000 0.458 175 D N 0.858 121.287 120.400 0.049 0.000 2.451 175 D HA -0.020 4.585 4.640 -0.058 0.000 0.254 175 D C -1.640 174.695 176.300 0.058 0.000 1.204 175 D CA -1.115 52.912 54.000 0.045 0.000 0.896 175 D CB 0.954 41.774 40.800 0.034 0.000 1.136 175 D HN -0.020 nan 8.370 nan 0.000 0.499 176 P HA -0.034 nan 4.420 nan 0.000 0.226 176 P C 0.751 178.079 177.300 0.047 0.000 1.153 176 P CA 0.744 63.886 63.100 0.070 0.000 0.777 176 P CB 0.182 31.918 31.700 0.060 0.000 0.794 177 A N -0.226 122.615 122.820 0.035 0.000 2.067 177 A HA 0.312 4.597 4.320 -0.058 0.000 0.217 177 A C 1.410 179.009 177.584 0.025 0.000 1.156 177 A CA 0.503 52.554 52.037 0.024 0.000 0.683 177 A CB -1.080 17.932 19.000 0.020 0.000 0.808 177 A HN 0.251 nan 8.150 nan 0.000 0.455 178 A N 1.139 123.980 122.820 0.035 0.000 2.462 178 A HA 0.500 4.785 4.320 -0.058 0.000 0.243 178 A C -2.343 175.260 177.584 0.031 0.000 1.076 178 A CA -1.073 50.986 52.037 0.036 0.000 0.773 178 A CB -0.343 18.683 19.000 0.043 0.000 1.010 178 A HN 0.262 nan 8.150 nan 0.000 0.493 179 P HA 0.336 nan 4.420 nan 0.000 0.271 179 P C -0.800 176.512 177.300 0.020 0.000 1.218 179 P CA 0.031 63.116 63.100 -0.025 0.000 0.780 179 P CB 0.527 32.199 31.700 -0.047 0.000 0.901 180 K N 1.443 121.847 120.400 0.007 0.000 2.464 180 K HA 0.706 4.992 4.320 -0.058 0.000 0.253 180 K C -1.195 175.451 176.600 0.077 0.000 0.933 180 K CA -0.824 55.535 56.287 0.119 0.000 0.801 180 K CB 2.334 34.933 32.500 0.165 0.000 1.271 180 K HN 0.341 nan 8.250 nan 0.000 0.430 181 L N 3.186 124.512 121.223 0.171 0.000 2.455 181 L HA 0.582 4.887 4.340 -0.058 0.000 0.264 181 L C -1.730 175.285 176.870 0.241 0.000 0.968 181 L CA -0.672 54.256 54.840 0.146 0.000 0.827 181 L CB 1.483 43.607 42.059 0.109 0.000 1.317 181 L HN 0.629 nan 8.230 nan 0.000 0.407 182 I N 4.817 125.514 120.570 0.210 0.000 2.355 182 I HA 0.586 4.722 4.170 -0.058 0.000 0.288 182 I C -0.001 176.362 176.117 0.410 0.000 0.999 182 I CA -0.370 61.088 61.300 0.263 0.000 1.163 182 I CB 1.800 39.837 38.000 0.063 0.000 1.316 182 I HN 0.697 nan 8.210 nan 0.000 0.454 183 A N 7.599 130.673 122.820 0.424 0.000 2.288 183 A HA 0.899 5.184 4.320 -0.058 0.000 0.320 183 A C -0.781 177.140 177.584 0.563 0.000 1.217 183 A CA -0.271 52.017 52.037 0.418 0.000 0.840 183 A CB 0.481 19.557 19.000 0.127 0.000 1.179 183 A HN 0.653 nan 8.150 nan 0.000 0.504 184 F N -0.285 119.788 119.950 0.205 0.000 2.779 184 F HA 0.740 5.241 4.527 -0.044 0.000 0.316 184 F C -0.829 174.995 175.800 0.041 0.000 1.164 184 F CA -1.180 56.940 58.000 0.199 0.000 0.924 184 F CB 0.811 39.992 39.000 0.301 0.000 1.348 184 F HN 0.496 nan 8.300 nan 0.000 0.467 185 E N 0.173 120.284 120.200 -0.148 0.000 2.221 185 E HA 0.409 4.724 4.350 -0.058 0.000 0.268 185 E C -0.107 176.263 176.600 -0.384 0.000 0.933 185 E CA -0.310 55.743 56.400 -0.579 0.000 0.809 185 E CB 2.107 31.130 29.700 -1.128 0.000 1.190 185 E HN 0.752 nan 8.360 nan 0.000 0.406 186 S N 0.704 116.227 115.700 -0.295 0.000 2.377 186 S HA 0.006 4.441 4.470 -0.058 0.000 0.223 186 S C 0.791 175.346 174.600 -0.075 0.000 1.030 186 S CA 0.180 58.339 58.200 -0.069 0.000 0.970 186 S CB 0.215 63.398 63.200 -0.028 0.000 0.830 186 S HN 0.228 nan 8.310 nan 0.000 0.473 187 V N 1.962 121.735 119.914 -0.235 0.000 2.483 187 V HA 0.437 4.523 4.120 -0.058 0.000 0.297 187 V C -1.527 174.394 176.094 -0.289 0.000 1.027 187 V CA -0.981 61.135 62.300 -0.307 0.000 0.855 187 V CB 1.069 32.697 31.823 -0.325 0.000 0.995 187 V HN 0.377 nan 8.190 nan 0.000 0.424 188 Y N 2.714 122.918 120.300 -0.160 0.000 2.359 188 Y HA 0.173 4.685 4.550 -0.062 0.000 0.334 188 Y C 1.914 177.671 175.900 -0.238 0.000 1.058 188 Y CA 0.243 58.269 58.100 -0.123 0.000 1.244 188 Y CB 1.538 39.968 38.460 -0.051 0.000 1.187 188 Y HN 0.811 nan 8.280 nan 0.000 0.510 189 S N 1.903 117.477 115.700 -0.211 0.000 2.387 189 S HA -0.219 4.216 4.470 -0.058 0.000 0.230 189 S C 1.519 175.960 174.600 -0.266 0.000 1.035 189 S CA 1.419 59.312 58.200 -0.512 0.000 1.014 189 S CB -0.088 62.785 63.200 -0.544 0.000 0.836 189 S HN 0.681 nan 8.310 nan 0.000 0.466 190 M N 1.025 120.554 119.600 -0.120 0.000 2.691 190 M HA 0.207 4.652 4.480 -0.058 0.000 0.261 190 M C 1.074 177.345 176.300 -0.048 0.000 1.227 190 M CA 0.786 56.040 55.300 -0.076 0.000 1.197 190 M CB -0.995 31.573 32.600 -0.053 0.000 1.294 190 M HN 0.189 nan 8.290 nan 0.000 0.508 191 D N 0.464 120.843 120.400 -0.035 0.000 2.234 191 D HA 0.101 4.706 4.640 -0.058 0.000 0.205 191 D C 1.345 177.690 176.300 0.074 0.000 0.962 191 D CA 1.228 55.248 54.000 0.032 0.000 0.855 191 D CB 0.034 40.839 40.800 0.007 0.000 0.951 191 D HN 0.525 nan 8.370 nan 0.000 0.500 192 G N 2.060 110.840 108.800 -0.034 0.000 2.160 192 G HA2 -0.238 3.688 3.960 -0.058 0.000 0.251 192 G HA3 -0.238 3.688 3.960 -0.058 0.000 0.251 192 G C -0.187 174.639 174.900 -0.122 0.000 1.008 192 G CA 0.520 45.545 45.100 -0.124 0.000 0.724 192 G HN 0.432 nan 8.290 nan 0.000 0.514 193 D N -0.401 119.942 120.400 -0.094 0.000 2.340 193 D HA 0.634 5.239 4.640 -0.058 0.000 0.251 193 D C -0.029 176.203 176.300 -0.113 0.000 1.080 193 D CA -1.031 52.884 54.000 -0.141 0.000 0.971 193 D CB 0.693 41.224 40.800 -0.448 0.000 1.137 193 D HN 0.014 nan 8.370 nan 0.000 0.475 194 F N -0.525 119.474 119.950 0.081 0.000 2.399 194 F HA 0.493 4.984 4.527 -0.060 0.000 0.334 194 F C 1.416 177.323 175.800 0.179 0.000 1.097 194 F CA -0.589 57.478 58.000 0.112 0.000 1.076 194 F CB 1.744 40.768 39.000 0.040 0.000 1.162 194 F HN 0.399 nan 8.300 nan 0.000 0.495 195 G N 2.114 111.190 108.800 0.461 0.000 2.467 195 G HA2 0.420 4.345 3.960 -0.058 0.000 0.257 195 G HA3 0.420 4.345 3.960 -0.058 0.000 0.257 195 G C -2.573 172.508 174.900 0.301 0.000 1.227 195 G CA -1.318 44.063 45.100 0.469 0.000 0.835 195 G HN 0.412 nan 8.290 nan 0.000 0.556 196 P HA 0.213 nan 4.420 nan 0.000 0.232 196 P C 1.092 178.413 177.300 0.035 0.000 1.814 196 P CA -0.391 62.750 63.100 0.068 0.000 1.085 196 P CB 0.292 31.985 31.700 -0.011 0.000 1.901 197 I N 1.355 122.016 120.570 0.151 0.000 2.127 197 I HA -0.295 3.840 4.170 -0.058 0.000 0.241 197 I C 2.547 178.691 176.117 0.044 0.000 1.075 197 I CA 1.629 63.052 61.300 0.205 0.000 1.334 197 I CB -0.442 37.712 38.000 0.256 0.000 1.040 197 I HN 0.210 nan 8.210 nan 0.000 0.405 198 K N 1.094 121.509 120.400 0.026 0.000 2.032 198 K HA -0.242 4.043 4.320 -0.058 0.000 0.209 198 K C 1.988 178.558 176.600 -0.050 0.000 1.048 198 K CA 1.877 58.159 56.287 -0.008 0.000 0.927 198 K CB 0.034 32.535 32.500 0.002 0.000 0.712 198 K HN 0.171 nan 8.250 nan 0.000 0.441 199 E N 0.748 120.907 120.200 -0.068 0.000 2.106 199 E HA -0.103 4.212 4.350 -0.058 0.000 0.192 199 E C 1.877 178.380 176.600 -0.162 0.000 0.984 199 E CA 1.112 57.453 56.400 -0.098 0.000 0.806 199 E CB -0.060 29.584 29.700 -0.094 0.000 0.750 199 E HN 0.378 nan 8.360 nan 0.000 0.458 200 I N -0.058 120.367 120.570 -0.241 0.000 2.252 200 I HA -0.291 3.845 4.170 -0.058 0.000 0.245 200 I C 1.895 177.862 176.117 -0.251 0.000 1.102 200 I CA 0.628 61.700 61.300 -0.380 0.000 1.385 200 I CB -0.195 37.329 38.000 -0.793 0.000 1.064 200 I HN 0.206 nan 8.210 nan 0.000 0.414 201 C N 0.685 119.891 119.300 -0.156 0.000 2.425 201 C HA -0.165 4.260 4.460 -0.058 0.000 0.277 201 C C 2.415 177.359 174.990 -0.078 0.000 1.280 201 C CA 0.728 59.694 59.018 -0.086 0.000 1.744 201 C CB -1.038 26.669 27.740 -0.055 0.000 1.989 201 C HN 0.520 nan 8.230 nan 0.000 0.491 202 D N 1.027 121.381 120.400 -0.077 0.000 2.104 202 D HA -0.093 4.513 4.640 -0.058 0.000 0.194 202 D C 2.062 178.331 176.300 -0.053 0.000 0.994 202 D CA 1.098 55.062 54.000 -0.059 0.000 0.830 202 D CB -0.358 40.410 40.800 -0.054 0.000 0.959 202 D HN 0.336 nan 8.370 nan 0.000 0.452 203 I N 1.048 121.577 120.570 -0.069 0.000 2.179 203 I HA -0.226 3.909 4.170 -0.058 0.000 0.242 203 I C 2.454 178.585 176.117 0.023 0.000 1.088 203 I CA 0.918 62.211 61.300 -0.012 0.000 1.357 203 I CB -1.029 36.883 38.000 -0.147 0.000 1.051 203 I HN -0.087 nan 8.210 nan 0.000 0.409 204 A N 1.502 124.280 122.820 -0.069 0.000 1.908 204 A HA -0.252 4.033 4.320 -0.058 0.000 0.218 204 A C 2.277 179.845 177.584 -0.027 0.000 1.181 204 A CA 2.079 54.083 52.037 -0.055 0.000 0.627 204 A CB -0.785 18.174 19.000 -0.067 0.000 0.818 204 A HN 0.678 nan 8.150 nan 0.000 0.445 205 E N -0.213 119.963 120.200 -0.040 0.000 2.072 205 E HA -0.250 4.066 4.350 -0.058 0.000 0.191 205 E C 1.936 178.487 176.600 -0.082 0.000 0.985 205 E CA 1.343 57.713 56.400 -0.050 0.000 0.801 205 E CB -0.447 29.226 29.700 -0.046 0.000 0.750 205 E HN 0.741 nan 8.360 nan 0.000 0.452 206 E N -0.110 120.027 120.200 -0.105 0.000 2.077 206 E HA -0.152 4.164 4.350 -0.058 0.000 0.193 206 E C 1.225 177.561 176.600 -0.441 0.000 0.989 206 E CA 1.127 57.366 56.400 -0.268 0.000 0.800 206 E CB -0.089 29.428 29.700 -0.306 0.000 0.746 206 E HN 0.393 nan 8.360 nan 0.000 0.452 207 F N -0.437 119.440 119.950 -0.121 0.000 2.727 207 F HA 0.299 4.766 4.527 -0.099 0.000 0.302 207 F C 1.181 176.915 175.800 -0.109 0.000 1.097 207 F CA 0.486 58.410 58.000 -0.126 0.000 1.330 207 F CB 1.046 39.939 39.000 -0.179 0.000 1.084 207 F HN 0.138 nan 8.300 nan 0.000 0.578 208 G N 1.278 110.082 108.800 0.008 0.000 2.272 208 G HA2 -0.044 3.882 3.960 -0.058 0.000 0.280 208 G HA3 -0.044 3.882 3.960 -0.058 0.000 0.280 208 G C -0.013 174.873 174.900 -0.023 0.000 1.067 208 G CA 0.033 45.120 45.100 -0.020 0.000 0.902 208 G HN 0.660 nan 8.290 nan 0.000 0.500 209 A N -0.427 122.378 122.820 -0.024 0.000 2.337 209 A HA 0.887 5.172 4.320 -0.058 0.000 0.331 209 A C 0.431 177.992 177.584 -0.037 0.000 1.137 209 A CA -0.773 51.242 52.037 -0.037 0.000 0.807 209 A CB 1.081 20.045 19.000 -0.060 0.000 1.250 209 A HN 0.799 nan 8.150 nan 0.000 0.468 210 L N 1.160 122.362 121.223 -0.036 0.000 2.417 210 L HA 0.397 4.703 4.340 -0.058 0.000 0.268 210 L C 0.728 177.634 176.870 0.061 0.000 1.158 210 L CA -0.208 54.628 54.840 -0.005 0.000 0.819 210 L CB 1.144 43.196 42.059 -0.013 0.000 1.112 210 L HN 0.847 nan 8.230 nan 0.000 0.458 211 T N -0.862 113.734 114.554 0.070 0.000 2.797 211 T HA 0.416 4.731 4.350 -0.058 0.000 0.279 211 T C -0.931 173.838 174.700 0.115 0.000 0.991 211 T CA -0.606 61.583 62.100 0.148 0.000 0.979 211 T CB 1.117 70.066 68.868 0.134 0.000 0.943 211 T HN 0.380 nan 8.240 nan 0.000 0.444 212 Y N 3.579 123.903 120.300 0.041 0.000 2.326 212 Y HA 0.655 5.167 4.550 -0.064 0.000 0.329 212 Y C -1.136 174.581 175.900 -0.305 0.000 0.973 212 Y CA -1.647 56.389 58.100 -0.107 0.000 1.162 212 Y CB 1.019 39.464 38.460 -0.025 0.000 1.147 212 Y HN 0.874 nan 8.280 nan 0.000 0.456 213 I N 6.201 126.355 120.570 -0.694 0.000 2.433 213 I HA 0.253 4.388 4.170 -0.058 0.000 0.292 213 I C -1.139 174.620 176.117 -0.597 0.000 1.001 213 I CA -0.680 60.105 61.300 -0.857 0.000 1.119 213 I CB 1.044 38.431 38.000 -1.021 0.000 1.289 213 I HN 0.610 nan 8.210 nan 0.000 0.438 214 D N 7.583 127.732 120.400 -0.419 0.000 2.380 214 D HA 0.127 4.732 4.640 -0.058 0.000 0.230 214 D C -0.054 176.097 176.300 -0.249 0.000 1.154 214 D CA 0.104 53.938 54.000 -0.277 0.000 0.859 214 D CB 0.979 41.680 40.800 -0.166 0.000 1.045 214 D HN 0.504 nan 8.370 nan 0.000 0.495 215 E N 3.092 123.198 120.200 -0.156 0.000 2.496 215 E HA 0.052 4.367 4.350 -0.058 0.000 0.202 215 E C 1.587 178.164 176.600 -0.038 0.000 1.021 215 E CA -0.144 56.233 56.400 -0.038 0.000 1.015 215 E CB 0.999 30.784 29.700 0.142 0.000 1.102 215 E HN 0.356 nan 8.360 nan 0.000 0.452 216 V N 0.810 120.642 119.914 -0.137 0.000 2.380 216 V HA -0.244 3.841 4.120 -0.058 0.000 0.251 216 V C 1.599 177.533 176.094 -0.266 0.000 1.063 216 V CA 1.569 63.734 62.300 -0.226 0.000 1.055 216 V CB -0.494 31.129 31.823 -0.333 0.000 0.657 216 V HN 0.487 nan 8.190 nan 0.000 0.455 217 H N -1.400 117.669 119.070 -0.001 0.000 2.519 217 H HA 0.482 5.003 4.556 -0.059 0.000 0.289 217 H C 1.412 176.805 175.328 0.108 0.000 1.040 217 H CA 0.775 56.877 56.048 0.090 0.000 1.165 217 H CB 0.513 30.313 29.762 0.064 0.000 1.462 217 H HN 0.478 nan 8.280 nan 0.000 0.555 218 A N 0.635 123.538 122.820 0.139 0.000 2.048 218 A HA 0.109 4.394 4.320 -0.058 0.000 0.197 218 A C 0.992 178.691 177.584 0.191 0.000 1.486 218 A CA 0.113 52.291 52.037 0.234 0.000 1.029 218 A CB -0.035 19.033 19.000 0.114 0.000 1.101 218 A HN 0.100 nan 8.150 nan 0.000 0.470 219 V N -1.071 118.903 119.914 0.099 0.000 2.599 219 V HA 0.508 4.593 4.120 -0.058 0.000 0.300 219 V C 1.230 177.160 176.094 -0.275 0.000 1.034 219 V CA 0.575 62.915 62.300 0.066 0.000 1.115 219 V CB -0.029 31.971 31.823 0.296 0.000 0.934 219 V HN 1.847 nan 8.190 nan 0.000 0.485 220 G N 3.209 111.839 108.800 -0.283 0.000 2.253 220 G HA2 -0.302 3.623 3.960 -0.058 0.000 0.251 220 G HA3 -0.302 3.623 3.960 -0.058 0.000 0.251 220 G C 0.486 175.259 174.900 -0.211 0.000 0.998 220 G CA 0.704 45.556 45.100 -0.413 0.000 0.621 220 G HN 0.764 nan 8.290 nan 0.000 0.524 221 M N -1.345 118.152 119.600 -0.173 0.000 2.393 221 M HA 0.425 4.871 4.480 -0.058 0.000 0.270 221 M C 0.029 176.026 176.300 -0.505 0.000 1.127 221 M CA 0.373 55.474 55.300 -0.333 0.000 1.104 221 M CB 0.920 33.245 32.600 -0.458 0.000 1.523 221 M HN 0.156 nan 8.290 nan 0.000 0.546 222 Y N 0.236 120.526 120.300 -0.017 0.000 2.545 222 Y HA 0.677 5.194 4.550 -0.055 0.000 0.348 222 Y C 0.607 176.524 175.900 0.028 0.000 1.002 222 Y CA -0.962 57.161 58.100 0.039 0.000 1.039 222 Y CB 1.612 40.140 38.460 0.114 0.000 1.271 222 Y HN 0.247 nan 8.280 nan 0.000 0.467 223 G N 1.974 110.883 108.800 0.183 0.000 2.733 223 G HA2 -0.149 3.777 3.960 -0.058 0.000 0.686 223 G HA3 -0.149 3.777 3.960 -0.058 0.000 0.686 223 G C -2.225 172.694 174.900 0.031 0.000 1.373 223 G CA -0.692 44.467 45.100 0.099 0.000 0.838 223 G HN 0.478 nan 8.290 nan 0.000 0.588 224 P HA -0.058 nan 4.420 nan 0.000 0.225 224 P C 1.094 178.373 177.300 -0.034 0.000 1.148 224 P CA 1.144 64.236 63.100 -0.014 0.000 0.779 224 P CB 0.112 31.807 31.700 -0.010 0.000 0.780 225 R N -1.400 119.080 120.500 -0.033 0.000 2.596 225 R HA 0.379 4.685 4.340 -0.058 0.000 0.369 225 R C 1.025 177.307 176.300 -0.031 0.000 1.042 225 R CA 0.442 56.513 56.100 -0.049 0.000 1.120 225 R CB 0.039 30.301 30.300 -0.063 0.000 1.353 225 R HN 0.077 nan 8.270 nan 0.000 0.564 226 G N 0.709 109.501 108.800 -0.014 0.000 2.160 226 G HA2 -0.356 3.569 3.960 -0.058 0.000 0.251 226 G HA3 -0.356 3.569 3.960 -0.058 0.000 0.251 226 G C 0.795 175.714 174.900 0.032 0.000 1.008 226 G CA 0.341 45.447 45.100 0.011 0.000 0.724 226 G HN 0.433 nan 8.290 nan 0.000 0.514 227 A N -0.782 122.022 122.820 -0.027 0.000 2.206 227 A HA 0.608 4.894 4.320 -0.058 0.000 0.211 227 A C 2.088 179.684 177.584 0.019 0.000 1.158 227 A CA 1.918 53.862 52.037 -0.155 0.000 0.761 227 A CB -0.165 18.671 19.000 -0.275 0.000 0.801 227 A HN 2.644 nan 8.150 nan 0.000 0.473 228 G N -2.483 106.395 108.800 0.131 0.000 2.362 228 G HA2 0.012 3.937 3.960 -0.058 0.000 0.517 228 G HA3 0.012 3.937 3.960 -0.058 0.000 0.517 228 G C 0.443 175.484 174.900 0.235 0.000 1.256 228 G CA -0.343 44.892 45.100 0.225 0.000 1.027 228 G HN 0.477 nan 8.290 nan 0.000 0.491 229 V N 1.065 121.097 119.914 0.197 0.000 2.453 229 V HA 0.091 4.176 4.120 -0.058 0.000 0.247 229 V C 3.337 179.532 176.094 0.168 0.000 1.048 229 V CA 3.189 65.581 62.300 0.153 0.000 1.049 229 V CB -1.084 30.803 31.823 0.106 0.000 0.672 229 V HN 1.656 nan 8.190 nan 0.000 0.457 230 A N -0.251 122.701 122.820 0.221 0.000 1.908 230 A HA -0.298 3.988 4.320 -0.058 0.000 0.218 230 A C 2.299 180.005 177.584 0.204 0.000 1.181 230 A CA 2.162 54.342 52.037 0.238 0.000 0.627 230 A CB -0.491 18.737 19.000 0.379 0.000 0.818 230 A HN 0.608 nan 8.150 nan 0.000 0.445 231 E N -0.592 119.719 120.200 0.186 0.000 2.072 231 E HA -0.220 4.096 4.350 -0.058 0.000 0.191 231 E C 2.354 179.022 176.600 0.113 0.000 0.985 231 E CA 0.871 57.347 56.400 0.126 0.000 0.801 231 E CB -0.189 29.553 29.700 0.071 0.000 0.750 231 E HN 0.505 nan 8.360 nan 0.000 0.452 232 R N 0.667 121.244 120.500 0.129 0.000 2.103 232 R HA -0.170 4.136 4.340 -0.058 0.000 0.242 232 R C 0.830 177.181 176.300 0.084 0.000 1.142 232 R CA 1.956 58.124 56.100 0.114 0.000 0.960 232 R CB -0.185 30.209 30.300 0.157 0.000 0.858 232 R HN 0.173 nan 8.270 nan 0.000 0.439 233 D N -1.321 119.132 120.400 0.088 0.000 2.339 233 D HA 0.116 4.722 4.640 -0.058 0.000 0.217 233 D C 0.803 177.160 176.300 0.094 0.000 1.050 233 D CA 0.909 54.953 54.000 0.072 0.000 0.856 233 D CB 0.406 41.240 40.800 0.056 0.000 0.922 233 D HN 0.519 nan 8.370 nan 0.000 0.518 234 G N 1.106 109.978 108.800 0.120 0.000 2.176 234 G HA2 -0.286 3.639 3.960 -0.058 0.000 0.252 234 G HA3 -0.286 3.639 3.960 -0.058 0.000 0.252 234 G C 0.732 175.779 174.900 0.244 0.000 1.024 234 G CA 0.230 45.426 45.100 0.161 0.000 0.755 234 G HN 0.422 nan 8.290 nan 0.000 0.507 235 L N -0.577 120.746 121.223 0.166 0.000 2.693 235 L HA 0.337 4.642 4.340 -0.058 0.000 0.235 235 L C 2.796 179.662 176.870 -0.007 0.000 1.127 235 L CA -0.205 54.643 54.840 0.012 0.000 0.914 235 L CB -0.224 41.851 42.059 0.027 0.000 1.193 235 L HN 0.279 nan 8.230 nan 0.000 0.502 236 M N 0.103 119.834 119.600 0.219 0.000 2.106 236 M HA -0.242 4.203 4.480 -0.058 0.000 0.259 236 M C 2.320 178.780 176.300 0.267 0.000 1.068 236 M CA 2.232 57.750 55.300 0.363 0.000 1.100 236 M CB -0.858 31.941 32.600 0.332 0.000 1.351 236 M HN 0.525 nan 8.290 nan 0.000 0.404 237 H N -0.456 118.716 119.070 0.171 0.000 2.492 237 H HA -0.048 4.476 4.556 -0.053 0.000 0.296 237 H C 1.673 177.058 175.328 0.096 0.000 1.095 237 H CA 1.031 57.153 56.048 0.122 0.000 1.281 237 H CB -0.370 29.440 29.762 0.080 0.000 1.374 237 H HN 0.308 nan 8.280 nan 0.000 0.545 238 R N 0.435 120.705 120.500 -0.383 0.000 2.300 238 R HA 0.150 4.455 4.340 -0.058 0.000 0.199 238 R C -0.169 176.064 176.300 -0.113 0.000 0.920 238 R CA -0.025 55.925 56.100 -0.249 0.000 1.046 238 R CB 0.584 30.680 30.300 -0.341 0.000 0.984 238 R HN 0.324 nan 8.270 nan 0.000 0.493 239 I N 1.550 122.059 120.570 -0.101 0.000 2.353 239 I HA 0.043 4.179 4.170 -0.058 0.000 0.293 239 I C 1.040 177.075 176.117 -0.137 0.000 0.992 239 I CA -0.223 60.948 61.300 -0.215 0.000 1.268 239 I CB 1.346 38.956 38.000 -0.650 0.000 1.387 239 I HN -0.079 nan 8.210 nan 0.000 0.478 240 D N 5.533 125.861 120.400 -0.120 0.000 2.149 240 D HA 0.143 4.748 4.640 -0.058 0.000 0.206 240 D C 0.456 176.721 176.300 -0.058 0.000 0.967 240 D CA 1.502 55.478 54.000 -0.039 0.000 0.848 240 D CB 0.823 41.627 40.800 0.005 0.000 0.998 240 D HN 0.369 nan 8.370 nan 0.000 0.474 241 I N 0.315 120.768 120.570 -0.195 0.000 2.499 241 I HA 0.233 4.369 4.170 -0.058 0.000 0.288 241 I C -1.030 174.726 176.117 -0.602 0.000 1.048 241 I CA -0.727 60.417 61.300 -0.260 0.000 1.062 241 I CB 2.111 40.003 38.000 -0.181 0.000 1.238 241 I HN -0.302 nan 8.210 nan 0.000 0.426 242 F N 4.744 124.463 119.950 -0.384 0.000 2.420 242 F HA 0.378 4.875 4.527 -0.050 0.000 0.342 242 F C 0.527 176.028 175.800 -0.499 0.000 1.113 242 F CA -0.361 57.342 58.000 -0.494 0.000 1.059 242 F CB 1.240 39.851 39.000 -0.648 0.000 1.128 242 F HN 0.444 nan 8.300 nan 0.000 0.475 243 N N 1.921 120.364 118.700 -0.428 0.000 2.372 243 N HA 0.700 5.405 4.740 -0.058 0.000 0.291 243 N C -0.720 174.505 175.510 -0.475 0.000 1.024 243 N CA -0.132 52.660 53.050 -0.430 0.000 0.873 243 N CB 1.881 40.147 38.487 -0.368 0.000 1.206 243 N HN 0.821 nan 8.380 nan 0.000 0.486 244 G N 0.211 108.458 108.800 -0.922 0.000 2.727 244 G HA2 0.451 4.377 3.960 -0.058 0.000 0.289 244 G HA3 0.451 4.377 3.960 -0.058 0.000 0.289 244 G C -1.573 172.852 174.900 -0.792 0.000 1.418 244 G CA -0.278 44.303 45.100 -0.866 0.000 0.818 244 G HN 0.462 nan 8.290 nan 0.000 0.486 245 T N -0.877 113.506 114.554 -0.286 0.000 2.916 245 T HA 0.548 4.863 4.350 -0.058 0.000 0.292 245 T C 0.449 175.288 174.700 0.231 0.000 1.055 245 T CA -0.607 61.449 62.100 -0.074 0.000 1.009 245 T CB 1.359 70.152 68.868 -0.125 0.000 1.118 245 T HN 0.303 nan 8.240 nan 0.000 0.497 246 L N 1.775 123.120 121.223 0.203 0.000 2.693 246 L HA 0.524 4.829 4.340 -0.058 0.000 0.235 246 L C 1.167 178.160 176.870 0.206 0.000 1.127 246 L CA -0.386 54.627 54.840 0.288 0.000 0.914 246 L CB -0.082 42.094 42.059 0.195 0.000 1.193 246 L HN 0.584 nan 8.230 nan 0.000 0.502 250 Y N 1.073 121.425 120.300 0.087 0.000 2.509 250 Y HA 0.298 4.812 4.550 -0.059 0.000 0.293 250 Y C 2.159 178.100 175.900 0.068 0.000 1.133 250 Y CA 1.261 59.405 58.100 0.074 0.000 1.283 250 Y CB -0.153 38.356 38.460 0.081 0.000 1.001 250 Y HN 0.952 nan 8.280 nan 0.000 0.555 251 G N -0.965 107.941 108.800 0.177 0.000 2.148 251 G HA2 -0.256 3.670 3.960 -0.058 0.000 0.254 251 G HA3 -0.256 3.670 3.960 -0.058 0.000 0.254 251 G C 0.405 175.391 174.900 0.145 0.000 0.981 251 G CA 0.474 45.658 45.100 0.139 0.000 0.670 251 G HN 0.264 nan 8.290 nan 0.000 0.528 252 V N -1.675 118.339 119.914 0.168 0.000 5.812 252 V HA 0.941 5.027 4.120 -0.058 0.000 0.138 252 V C 0.029 176.289 176.094 0.276 0.000 1.053 252 V CA 0.547 62.954 62.300 0.177 0.000 1.322 252 V CB 0.636 32.545 31.823 0.143 0.000 2.412 252 V HN 0.631 nan 8.190 nan 0.000 0.316 253 F N -0.748 119.239 119.950 0.063 0.000 2.725 253 F HA 0.666 5.159 4.527 -0.056 0.000 0.309 253 F C -0.126 175.727 175.800 0.089 0.000 1.132 253 F CA 0.475 58.511 58.000 0.060 0.000 0.957 253 F CB 1.490 40.512 39.000 0.036 0.000 1.286 253 F HN 0.895 nan 8.300 nan 0.000 0.440 254 G N 1.277 109.767 108.800 -0.516 0.000 2.479 254 G HA2 0.507 4.432 3.960 -0.058 0.000 0.686 254 G HA3 0.507 4.432 3.960 -0.058 0.000 0.686 254 G C -0.999 173.848 174.900 -0.089 0.000 1.295 254 G CA -0.200 44.766 45.100 -0.223 0.000 0.922 254 G HN 1.774 nan 8.290 nan 0.000 0.582 255 G N -1.442 107.398 108.800 0.066 0.000 2.727 255 G HA2 1.102 5.028 3.960 -0.058 0.000 0.289 255 G HA3 1.102 5.028 3.960 -0.058 0.000 0.289 255 G C -1.067 174.021 174.900 0.313 0.000 1.418 255 G CA 0.394 45.548 45.100 0.091 0.000 0.818 255 G HN 2.265 nan 8.290 nan 0.000 0.486 256 Y N -1.634 118.763 120.300 0.162 0.000 2.656 256 Y HA 0.755 5.270 4.550 -0.059 0.000 0.334 256 Y C -0.891 175.095 175.900 0.143 0.000 1.179 256 Y CA -1.807 56.439 58.100 0.243 0.000 1.050 256 Y CB 0.908 39.471 38.460 0.171 0.000 1.308 256 Y HN 0.852 nan 8.280 nan 0.000 0.456 257 I N 0.559 121.397 120.570 0.445 0.000 2.797 257 I HA 1.064 5.199 4.170 -0.058 0.000 0.307 257 I C -0.911 175.421 176.117 0.358 0.000 1.033 257 I CA -1.314 60.160 61.300 0.291 0.000 1.071 257 I CB 2.301 40.407 38.000 0.178 0.000 1.255 257 I HN 0.979 nan 8.210 nan 0.000 0.445 258 A N 3.490 126.457 122.820 0.245 0.000 2.398 258 A HA 0.998 5.283 4.320 -0.058 0.000 0.301 258 A C -0.558 177.119 177.584 0.155 0.000 1.041 258 A CA 0.040 52.187 52.037 0.183 0.000 0.711 258 A CB 1.398 20.494 19.000 0.161 0.000 1.240 258 A HN 1.582 nan 8.150 nan 0.000 0.420 259 A N 0.751 123.647 122.820 0.128 0.000 2.483 259 A HA 0.823 5.109 4.320 -0.058 0.000 0.306 259 A C 0.133 177.773 177.584 0.094 0.000 1.137 259 A CA 0.137 52.241 52.037 0.112 0.000 0.626 259 A CB -0.308 18.749 19.000 0.096 0.000 1.352 259 A HN 2.334 nan 8.150 nan 0.000 0.508 260 S N -0.036 115.716 115.700 0.086 0.000 2.576 260 S HA 0.436 4.871 4.470 -0.058 0.000 0.272 260 S C 1.356 175.991 174.600 0.058 0.000 1.352 260 S CA 0.345 58.588 58.200 0.071 0.000 1.021 260 S CB 0.951 64.194 63.200 0.071 0.000 0.887 260 S HN 2.213 nan 8.310 nan 0.000 0.542 261 A N 2.091 124.939 122.820 0.045 0.000 1.933 261 A HA -0.099 4.186 4.320 -0.058 0.000 0.218 261 A C 2.413 180.015 177.584 0.031 0.000 1.175 261 A CA 1.462 53.517 52.037 0.031 0.000 0.628 261 A CB -0.724 18.291 19.000 0.025 0.000 0.814 261 A HN 0.913 nan 8.150 nan 0.000 0.444 262 R N -1.871 118.654 120.500 0.042 0.000 2.080 262 R HA -0.169 4.136 4.340 -0.058 0.000 0.236 262 R C 2.270 178.598 176.300 0.046 0.000 1.137 262 R CA 1.843 57.970 56.100 0.045 0.000 0.943 262 R CB -0.400 29.936 30.300 0.060 0.000 0.846 262 R HN 0.557 nan 8.270 nan 0.000 0.431 263 M N 0.381 120.022 119.600 0.067 0.000 2.065 263 M HA -0.151 4.294 4.480 -0.058 0.000 0.259 263 M C 2.032 178.360 176.300 0.047 0.000 1.069 263 M CA 1.659 57.007 55.300 0.079 0.000 1.110 263 M CB -0.223 32.446 32.600 0.114 0.000 1.328 263 M HN -0.052 nan 8.290 nan 0.000 0.405 264 V N 0.311 120.247 119.914 0.037 0.000 2.295 264 V HA -0.272 3.814 4.120 -0.058 0.000 0.246 264 V C 2.143 178.207 176.094 -0.051 0.000 1.049 264 V CA 2.279 64.579 62.300 -0.000 0.000 1.024 264 V CB -0.964 30.860 31.823 0.002 0.000 0.648 264 V HN 0.494 nan 8.190 nan 0.000 0.447 265 D N -0.042 120.342 120.400 -0.026 0.000 2.144 265 D HA -0.131 4.474 4.640 -0.058 0.000 0.199 265 D C 2.137 178.438 176.300 0.001 0.000 0.984 265 D CA 1.547 55.529 54.000 -0.029 0.000 0.834 265 D CB -0.112 40.687 40.800 -0.002 0.000 0.955 265 D HN 0.391 nan 8.370 nan 0.000 0.465 266 A N -0.186 122.648 122.820 0.022 0.000 1.873 266 A HA -0.101 4.184 4.320 -0.058 0.000 0.215 266 A C 2.556 180.198 177.584 0.097 0.000 1.186 266 A CA 1.508 53.582 52.037 0.061 0.000 0.616 266 A CB -0.774 18.195 19.000 -0.052 0.000 0.823 266 A HN 0.178 nan 8.150 nan 0.000 0.442 267 V N 1.247 121.173 119.914 0.021 0.000 2.295 267 V HA -0.297 3.788 4.120 -0.058 0.000 0.246 267 V C 2.731 178.808 176.094 -0.028 0.000 1.049 267 V CA 2.481 64.803 62.300 0.038 0.000 1.024 267 V CB -0.999 30.865 31.823 0.067 0.000 0.648 267 V HN 0.849 nan 8.190 nan 0.000 0.447 268 R N 0.835 121.198 120.500 -0.230 0.000 2.152 268 R HA -0.065 4.240 4.340 -0.058 0.000 0.232 268 R C 1.924 178.118 176.300 -0.175 0.000 1.117 268 R CA 1.942 57.714 56.100 -0.547 0.000 0.981 268 R CB -1.074 28.676 30.300 -0.917 0.000 0.870 268 R HN 0.395 nan 8.270 nan 0.000 0.451 269 S N -0.905 114.765 115.700 -0.049 0.000 2.496 269 S HA 0.093 4.528 4.470 -0.058 0.000 0.224 269 S C 0.547 175.042 174.600 -0.174 0.000 0.996 269 S CA 0.519 58.677 58.200 -0.069 0.000 0.927 269 S CB -0.113 63.065 63.200 -0.037 0.000 0.774 269 S HN 0.413 nan 8.310 nan 0.000 0.524 270 Y N 0.479 120.774 120.300 -0.008 0.000 2.467 270 Y HA 0.500 5.017 4.550 -0.055 0.000 0.259 270 Y C 0.982 176.928 175.900 0.077 0.000 1.084 270 Y CA -0.612 57.503 58.100 0.026 0.000 1.275 270 Y CB 0.170 38.626 38.460 -0.007 0.000 1.208 270 Y HN 0.105 nan 8.280 nan 0.000 0.511 271 A N 2.645 125.606 122.820 0.235 0.000 2.350 271 A HA 0.253 4.539 4.320 -0.058 0.000 0.293 271 A C -1.589 176.166 177.584 0.286 0.000 1.231 271 A CA -1.210 50.984 52.037 0.262 0.000 0.883 271 A CB 0.024 19.215 19.000 0.318 0.000 1.133 271 A HN 0.080 nan 8.150 nan 0.000 0.533 272 P HA -0.143 nan 4.420 nan 0.000 0.217 272 P C 1.598 179.136 177.300 0.397 0.000 1.150 272 P CA 1.860 65.223 63.100 0.437 0.000 0.832 272 P CB 0.033 31.969 31.700 0.392 0.000 0.787 273 G N -1.062 107.939 108.800 0.335 0.000 2.470 273 G HA2 -0.256 3.670 3.960 -0.058 0.000 0.220 273 G HA3 -0.256 3.670 3.960 -0.058 0.000 0.220 273 G C 1.311 176.424 174.900 0.356 0.000 1.121 273 G CA 0.156 45.454 45.100 0.331 0.000 0.766 273 G HN 0.239 nan 8.290 nan 0.000 0.553 274 F N 0.650 120.716 119.950 0.194 0.000 2.262 274 F HA 0.271 4.764 4.527 -0.056 0.000 0.292 274 F C 2.309 178.040 175.800 -0.115 0.000 1.081 274 F CA 0.575 58.552 58.000 -0.037 0.000 1.355 274 F CB 0.074 38.964 39.000 -0.183 0.000 1.069 274 F HN 0.068 nan 8.300 nan 0.000 0.506 275 I N -0.827 119.698 120.570 -0.075 0.000 2.333 275 I HA -0.200 3.936 4.170 -0.058 0.000 0.246 275 I C 0.950 176.726 176.117 -0.568 0.000 1.106 275 I CA 1.022 62.073 61.300 -0.415 0.000 1.411 275 I CB -0.323 37.291 38.000 -0.643 0.000 1.082 275 I HN -0.028 nan 8.210 nan 0.000 0.420 276 F N 0.173 120.100 119.950 -0.037 0.000 2.713 276 F HA 0.271 4.763 4.527 -0.058 0.000 0.294 276 F C 0.757 176.532 175.800 -0.041 0.000 1.152 276 F CA -0.047 57.934 58.000 -0.032 0.000 1.385 276 F CB 0.018 39.020 39.000 0.004 0.000 0.981 276 F HN -0.183 nan 8.300 nan 0.000 0.514 277 S N -0.686 115.016 115.700 0.002 0.000 2.548 277 S HA 0.445 4.880 4.470 -0.058 0.000 0.286 277 S C -0.060 174.484 174.600 -0.093 0.000 1.098 277 S CA -0.549 57.648 58.200 -0.004 0.000 0.930 277 S CB 0.991 64.213 63.200 0.037 0.000 1.070 277 S HN 0.017 nan 8.310 nan 0.000 0.480 278 T N 3.456 117.984 114.554 -0.042 0.000 2.934 278 T HA 0.175 4.490 4.350 -0.058 0.000 0.306 278 T C 0.641 175.298 174.700 -0.072 0.000 1.042 278 T CA 0.105 62.172 62.100 -0.056 0.000 1.145 278 T CB 0.145 69.007 68.868 -0.010 0.000 0.982 278 T HN 0.771 nan 8.240 nan 0.000 0.544 279 S N 3.067 118.698 115.700 -0.115 0.000 2.593 279 S HA 0.322 4.758 4.470 -0.058 0.000 0.269 279 S C 0.187 174.853 174.600 0.110 0.000 1.334 279 S CA -1.077 57.064 58.200 -0.098 0.000 1.015 279 S CB 0.284 63.293 63.200 -0.318 0.000 0.912 279 S HN 0.483 nan 8.310 nan 0.000 0.541 280 L N 2.177 123.556 121.223 0.259 0.000 2.514 280 L HA 0.273 4.579 4.340 -0.058 0.000 0.280 280 L C -2.179 174.812 176.870 0.203 0.000 1.223 280 L CA -1.221 53.766 54.840 0.244 0.000 0.864 280 L CB -0.525 41.671 42.059 0.229 0.000 1.118 280 L HN 0.548 nan 8.230 nan 0.000 0.494 281 P HA 0.029 nan 4.420 nan 0.000 0.265 281 P C -2.073 175.172 177.300 -0.091 0.000 1.193 281 P CA -0.752 62.354 63.100 0.010 0.000 0.765 281 P CB 0.171 31.855 31.700 -0.026 0.000 0.823 282 P HA -0.278 nan 4.420 nan 0.000 0.217 282 P C 1.244 178.267 177.300 -0.460 0.000 1.151 282 P CA 2.106 64.967 63.100 -0.398 0.000 0.849 282 P CB -0.289 31.096 31.700 -0.525 0.000 0.787 283 A N -0.797 121.823 122.820 -0.332 0.000 1.933 283 A HA -0.188 4.097 4.320 -0.058 0.000 0.218 283 A C 2.103 179.601 177.584 -0.143 0.000 1.175 283 A CA 1.437 53.329 52.037 -0.241 0.000 0.628 283 A CB -1.415 17.478 19.000 -0.179 0.000 0.814 283 A HN 0.051 nan 8.150 nan 0.000 0.444 284 I N -0.081 120.429 120.570 -0.099 0.000 2.202 284 I HA -0.204 3.931 4.170 -0.058 0.000 0.242 284 I C 2.945 179.049 176.117 -0.022 0.000 1.091 284 I CA 1.349 62.638 61.300 -0.019 0.000 1.368 284 I CB -1.625 36.414 38.000 0.064 0.000 1.058 284 I HN 0.358 nan 8.210 nan 0.000 0.410 285 A N 0.831 123.600 122.820 -0.084 0.000 1.902 285 A HA -0.134 4.151 4.320 -0.058 0.000 0.217 285 A C 2.575 180.143 177.584 -0.025 0.000 1.181 285 A CA 2.056 54.041 52.037 -0.087 0.000 0.623 285 A CB -0.803 18.049 19.000 -0.246 0.000 0.818 285 A HN 0.411 nan 8.150 nan 0.000 0.443 286 A N -0.437 122.371 122.820 -0.020 0.000 1.858 286 A HA 0.109 4.395 4.320 -0.058 0.000 0.216 286 A C 2.466 180.061 177.584 0.019 0.000 1.190 286 A CA 2.030 54.104 52.037 0.062 0.000 0.617 286 A CB -1.506 17.513 19.000 0.032 0.000 0.827 286 A HN 0.757 nan 8.150 nan 0.000 0.443 287 G N -0.546 108.247 108.800 -0.011 0.000 2.446 287 G HA2 -0.032 3.893 3.960 -0.058 0.000 0.217 287 G HA3 -0.032 3.893 3.960 -0.058 0.000 0.217 287 G C 1.774 176.678 174.900 0.007 0.000 1.168 287 G CA 1.677 46.776 45.100 -0.003 0.000 0.771 287 G HN 0.843 nan 8.290 nan 0.000 0.551 288 A N 0.048 122.872 122.820 0.006 0.000 1.902 288 A HA -0.109 4.176 4.320 -0.058 0.000 0.217 288 A C 2.296 179.827 177.584 -0.088 0.000 1.181 288 A CA 2.071 54.100 52.037 -0.013 0.000 0.623 288 A CB -0.550 18.451 19.000 0.001 0.000 0.818 288 A HN 0.458 nan 8.150 nan 0.000 0.443 289 Q N -0.644 119.116 119.800 -0.066 0.000 2.050 289 Q HA -0.156 4.150 4.340 -0.058 0.000 0.202 289 Q C 2.265 178.226 176.000 -0.065 0.000 0.980 289 Q CA 1.585 57.336 55.803 -0.087 0.000 0.840 289 Q CB -0.328 28.383 28.738 -0.045 0.000 0.898 289 Q HN 0.616 nan 8.270 nan 0.000 0.424 290 A N 0.027 122.835 122.820 -0.021 0.000 1.933 290 A HA -0.194 4.091 4.320 -0.058 0.000 0.218 290 A C 2.174 179.766 177.584 0.014 0.000 1.175 290 A CA 1.875 53.915 52.037 0.005 0.000 0.628 290 A CB -0.859 18.149 19.000 0.014 0.000 0.814 290 A HN 0.450 nan 8.150 nan 0.000 0.444 291 S N -0.521 115.180 115.700 0.002 0.000 2.368 291 S HA -0.104 4.331 4.470 -0.058 0.000 0.224 291 S C 1.909 176.573 174.600 0.107 0.000 1.029 291 S CA 1.364 59.602 58.200 0.063 0.000 0.988 291 S CB -0.501 62.773 63.200 0.123 0.000 0.838 291 S HN 0.488 nan 8.310 nan 0.000 0.462 292 I N 1.573 122.062 120.570 -0.135 0.000 2.179 292 I HA -0.167 3.968 4.170 -0.058 0.000 0.242 292 I C 2.816 178.893 176.117 -0.066 0.000 1.088 292 I CA 1.188 62.313 61.300 -0.292 0.000 1.357 292 I CB -0.551 37.127 38.000 -0.537 0.000 1.051 292 I HN 0.376 nan 8.210 nan 0.000 0.409 293 A N 0.577 123.368 122.820 -0.049 0.000 1.902 293 A HA -0.269 4.016 4.320 -0.058 0.000 0.217 293 A C 2.253 179.854 177.584 0.028 0.000 1.181 293 A CA 1.590 53.616 52.037 -0.019 0.000 0.623 293 A CB -1.024 17.970 19.000 -0.010 0.000 0.818 293 A HN 0.459 nan 8.150 nan 0.000 0.443 294 F N 0.451 120.361 119.950 -0.067 0.000 2.102 294 F HA -0.098 4.394 4.527 -0.058 0.000 0.298 294 F C 1.827 177.596 175.800 -0.051 0.000 1.105 294 F CA 1.672 59.625 58.000 -0.079 0.000 1.239 294 F CB -0.232 38.664 39.000 -0.173 0.000 0.991 294 F HN 0.123 nan 8.300 nan 0.000 0.474 295 L N 0.067 121.341 121.223 0.084 0.000 2.362 295 L HA -0.157 4.148 4.340 -0.058 0.000 0.219 295 L C 2.103 178.933 176.870 -0.067 0.000 1.134 295 L CA 0.997 55.850 54.840 0.022 0.000 0.807 295 L CB -0.550 41.641 42.059 0.221 0.000 0.927 295 L HN 0.084 nan 8.230 nan 0.000 0.447 296 K N -0.412 119.946 120.400 -0.069 0.000 2.439 296 K HA -0.048 4.237 4.320 -0.058 0.000 0.197 296 K C 1.088 177.606 176.600 -0.138 0.000 1.041 296 K CA 0.770 57.002 56.287 -0.090 0.000 0.970 296 K CB -0.146 32.305 32.500 -0.082 0.000 0.773 296 K HN 0.422 nan 8.250 nan 0.000 0.479 297 T N -3.203 111.215 114.554 -0.227 0.000 2.862 297 T HA 0.388 4.704 4.350 -0.058 0.000 0.276 297 T C 1.341 175.896 174.700 -0.243 0.000 0.974 297 T CA -0.358 61.597 62.100 -0.242 0.000 0.966 297 T CB 1.688 70.367 68.868 -0.315 0.000 1.072 297 T HN -0.001 nan 8.240 nan 0.000 0.538 298 A N 0.407 123.118 122.820 -0.182 0.000 1.972 298 A HA -0.058 4.228 4.320 -0.058 0.000 0.219 298 A C 2.271 179.757 177.584 -0.163 0.000 1.169 298 A CA 1.209 53.163 52.037 -0.137 0.000 0.635 298 A CB -0.845 18.102 19.000 -0.088 0.000 0.810 298 A HN 0.869 nan 8.150 nan 0.000 0.446 299 E N -0.256 119.796 120.200 -0.247 0.000 2.106 299 E HA -0.123 4.193 4.350 -0.058 0.000 0.192 299 E C 2.174 178.580 176.600 -0.323 0.000 0.984 299 E CA 1.159 57.413 56.400 -0.244 0.000 0.806 299 E CB -0.907 28.623 29.700 -0.283 0.000 0.750 299 E HN 0.572 nan 8.360 nan 0.000 0.458 300 G N 1.200 109.639 108.800 -0.602 0.000 2.418 300 G HA2 -0.329 3.596 3.960 -0.058 0.000 0.217 300 G HA3 -0.329 3.596 3.960 -0.058 0.000 0.217 300 G C 1.636 176.453 174.900 -0.138 0.000 1.158 300 G CA 0.898 45.784 45.100 -0.357 0.000 0.771 300 G HN 0.227 nan 8.290 nan 0.000 0.545 301 Q N 0.752 120.466 119.800 -0.143 0.000 2.170 301 Q HA -0.037 4.268 4.340 -0.058 0.000 0.203 301 Q C 2.409 178.368 176.000 -0.067 0.000 0.976 301 Q CA 1.591 57.337 55.803 -0.094 0.000 0.858 301 Q CB -0.241 28.447 28.738 -0.084 0.000 0.907 301 Q HN 0.511 nan 8.270 nan 0.000 0.433 302 K N -0.383 119.986 120.400 -0.052 0.000 2.097 302 K HA -0.114 4.171 4.320 -0.058 0.000 0.206 302 K C 2.023 178.615 176.600 -0.012 0.000 1.049 302 K CA 1.385 57.659 56.287 -0.021 0.000 0.933 302 K CB -0.193 32.311 32.500 0.007 0.000 0.717 302 K HN 0.261 nan 8.250 nan 0.000 0.442 303 L N 0.463 121.694 121.223 0.014 0.000 2.093 303 L HA -0.138 4.168 4.340 -0.058 0.000 0.208 303 L C 2.525 179.368 176.870 -0.046 0.000 1.085 303 L CA 1.116 55.969 54.840 0.021 0.000 0.755 303 L CB -0.394 41.724 42.059 0.097 0.000 0.904 303 L HN 0.150 nan 8.230 nan 0.000 0.435 304 R N 0.139 120.593 120.500 -0.076 0.000 2.073 304 R HA -0.162 4.143 4.340 -0.058 0.000 0.234 304 R C 1.936 178.157 176.300 -0.131 0.000 1.134 304 R CA 1.674 57.690 56.100 -0.139 0.000 0.952 304 R CB -0.420 29.784 30.300 -0.159 0.000 0.850 304 R HN 0.351 nan 8.270 nan 0.000 0.433 305 D N 0.528 120.870 120.400 -0.097 0.000 2.123 305 D HA -0.141 4.465 4.640 -0.058 0.000 0.196 305 D C 1.799 178.034 176.300 -0.108 0.000 0.992 305 D CA 1.590 55.542 54.000 -0.080 0.000 0.833 305 D CB -0.289 40.479 40.800 -0.054 0.000 0.954 305 D HN 0.250 nan 8.370 nan 0.000 0.455 306 A N 0.659 123.393 122.820 -0.142 0.000 1.902 306 A HA -0.235 4.050 4.320 -0.058 0.000 0.217 306 A C 2.141 179.477 177.584 -0.413 0.000 1.181 306 A CA 1.797 53.655 52.037 -0.298 0.000 0.623 306 A CB -0.719 18.137 19.000 -0.240 0.000 0.818 306 A HN 0.251 nan 8.150 nan 0.000 0.443 307 Q N -1.003 118.673 119.800 -0.205 0.000 2.030 307 Q HA -0.256 4.049 4.340 -0.058 0.000 0.204 307 Q C 2.232 178.214 176.000 -0.030 0.000 0.986 307 Q CA 1.809 57.559 55.803 -0.088 0.000 0.843 307 Q CB -0.177 28.518 28.738 -0.072 0.000 0.904 307 Q HN 0.641 nan 8.270 nan 0.000 0.420 308 Q N -0.148 119.619 119.800 -0.054 0.000 2.084 308 Q HA -0.154 4.151 4.340 -0.058 0.000 0.202 308 Q C 2.093 178.118 176.000 0.041 0.000 0.978 308 Q CA 1.526 57.335 55.803 0.011 0.000 0.844 308 Q CB -0.276 28.455 28.738 -0.011 0.000 0.898 308 Q HN 0.522 nan 8.270 nan 0.000 0.426 309 M N -0.711 118.888 119.600 -0.003 0.000 2.086 309 M HA -0.181 4.264 4.480 -0.058 0.000 0.261 309 M C 1.966 178.366 176.300 0.167 0.000 1.067 309 M CA 1.532 56.863 55.300 0.053 0.000 1.116 309 M CB -0.459 32.155 32.600 0.023 0.000 1.348 309 M HN 0.362 nan 8.290 nan 0.000 0.407 310 H N -0.547 118.578 119.070 0.092 0.000 2.353 310 H HA -0.053 4.468 4.556 -0.058 0.000 0.300 310 H C 2.260 177.661 175.328 0.122 0.000 1.090 310 H CA 0.800 56.920 56.048 0.120 0.000 1.327 310 H CB -0.037 29.819 29.762 0.157 0.000 1.383 310 H HN 0.450 nan 8.280 nan 0.000 0.508 311 A N 1.571 124.536 122.820 0.242 0.000 1.883 311 A HA -0.232 4.053 4.320 -0.058 0.000 0.217 311 A C 2.200 179.862 177.584 0.130 0.000 1.186 311 A CA 1.795 53.944 52.037 0.186 0.000 0.624 311 A CB -0.488 18.623 19.000 0.184 0.000 0.822 311 A HN 0.331 nan 8.150 nan 0.000 0.444 312 K N -0.379 120.093 120.400 0.120 0.000 2.032 312 K HA -0.124 4.161 4.320 -0.058 0.000 0.209 312 K C 1.856 178.497 176.600 0.068 0.000 1.048 312 K CA 1.799 58.138 56.287 0.087 0.000 0.927 312 K CB -0.305 32.243 32.500 0.081 0.000 0.712 312 K HN 0.237 nan 8.250 nan 0.000 0.441 313 V N 1.553 121.520 119.914 0.088 0.000 2.307 313 V HA -0.243 3.842 4.120 -0.058 0.000 0.245 313 V C 2.312 178.418 176.094 0.021 0.000 1.045 313 V CA 1.521 63.858 62.300 0.062 0.000 1.024 313 V CB -0.453 31.424 31.823 0.088 0.000 0.651 313 V HN 0.369 nan 8.190 nan 0.000 0.449 314 L N 0.369 121.609 121.223 0.027 0.000 2.012 314 L HA -0.205 4.101 4.340 -0.058 0.000 0.210 314 L C 2.402 179.217 176.870 -0.091 0.000 1.073 314 L CA 2.019 56.823 54.840 -0.061 0.000 0.748 314 L CB -0.795 41.231 42.059 -0.054 0.000 0.891 314 L HN 0.239 nan 8.230 nan 0.000 0.431 315 K N -1.185 119.195 120.400 -0.035 0.000 2.063 315 K HA -0.220 4.065 4.320 -0.058 0.000 0.208 315 K C 2.110 178.685 176.600 -0.041 0.000 1.048 315 K CA 1.802 58.068 56.287 -0.036 0.000 0.928 315 K CB -0.396 32.107 32.500 0.004 0.000 0.713 315 K HN 0.393 nan 8.250 nan 0.000 0.442 316 M N 1.039 120.624 119.600 -0.024 0.000 2.099 316 M HA -0.145 4.300 4.480 -0.058 0.000 0.262 316 M C 1.753 178.028 176.300 -0.042 0.000 1.067 316 M CA 1.632 56.919 55.300 -0.022 0.000 1.124 316 M CB -0.289 32.309 32.600 -0.005 0.000 1.353 316 M HN -0.000 nan 8.290 nan 0.000 0.410 317 R N 0.579 121.045 120.500 -0.058 0.000 2.066 317 R HA -0.018 4.288 4.340 -0.058 0.000 0.232 317 R C 2.357 178.594 176.300 -0.105 0.000 1.131 317 R CA 1.211 57.264 56.100 -0.077 0.000 0.955 317 R CB -1.218 29.027 30.300 -0.091 0.000 0.851 317 R HN 0.481 nan 8.270 nan 0.000 0.432 318 L N 0.769 121.910 121.223 -0.138 0.000 2.056 318 L HA -0.150 4.155 4.340 -0.058 0.000 0.207 318 L C 2.468 179.279 176.870 -0.098 0.000 1.078 318 L CA 1.405 56.154 54.840 -0.152 0.000 0.749 318 L CB -0.439 41.497 42.059 -0.205 0.000 0.901 318 L HN 0.158 nan 8.230 nan 0.000 0.433 319 K N 0.238 120.594 120.400 -0.073 0.000 2.063 319 K HA -0.185 4.100 4.320 -0.058 0.000 0.208 319 K C 2.178 178.751 176.600 -0.045 0.000 1.048 319 K CA 1.446 57.703 56.287 -0.050 0.000 0.928 319 K CB -0.288 32.189 32.500 -0.038 0.000 0.713 319 K HN 0.292 nan 8.250 nan 0.000 0.442 320 A N 0.934 123.726 122.820 -0.047 0.000 2.024 320 A HA -0.139 4.146 4.320 -0.058 0.000 0.220 320 A C 2.001 179.558 177.584 -0.044 0.000 1.164 320 A CA 1.317 53.330 52.037 -0.040 0.000 0.643 320 A CB -0.414 18.564 19.000 -0.037 0.000 0.806 320 A HN 0.168 nan 8.150 nan 0.000 0.451 321 L N -1.736 119.452 121.223 -0.059 0.000 2.270 321 L HA 0.207 4.512 4.340 -0.058 0.000 0.210 321 L C 1.603 178.442 176.870 -0.052 0.000 1.104 321 L CA 0.951 55.754 54.840 -0.062 0.000 0.804 321 L CB -0.096 41.912 42.059 -0.086 0.000 0.937 321 L HN 0.566 nan 8.230 nan 0.000 0.450 322 G N -0.283 108.487 108.800 -0.049 0.000 2.270 322 G HA2 -0.193 3.733 3.960 -0.058 0.000 0.224 322 G HA3 -0.193 3.733 3.960 -0.058 0.000 0.224 322 G C 0.127 175.003 174.900 -0.041 0.000 1.079 322 G CA -0.486 44.591 45.100 -0.039 0.000 0.807 322 G HN -0.029 nan 8.290 nan 0.000 0.492 323 M N 0.607 120.177 119.600 -0.051 0.000 2.241 323 M HA 0.292 4.737 4.480 -0.058 0.000 0.335 323 M C -1.830 174.451 176.300 -0.032 0.000 1.122 323 M CA -2.332 52.940 55.300 -0.047 0.000 1.164 323 M CB 0.295 32.854 32.600 -0.068 0.000 1.459 323 M HN 0.095 nan 8.290 nan 0.000 0.461 324 P HA 0.281 nan 4.420 nan 0.000 0.247 324 P C -0.627 176.667 177.300 -0.010 0.000 1.756 324 P CA 0.160 63.252 63.100 -0.012 0.000 1.117 324 P CB -0.387 31.312 31.700 -0.002 0.000 1.869 325 I N 4.250 124.806 120.570 -0.023 0.000 2.365 325 I HA 0.258 4.393 4.170 -0.058 0.000 0.291 325 I C 0.617 176.706 176.117 -0.046 0.000 1.004 325 I CA -0.910 60.375 61.300 -0.025 0.000 1.311 325 I CB 1.501 39.480 38.000 -0.036 0.000 1.401 325 I HN 0.058 nan 8.210 nan 0.000 0.491 326 I N 5.417 125.957 120.570 -0.051 0.000 2.297 326 I HA 0.190 4.326 4.170 -0.058 0.000 0.291 326 I C -0.134 175.884 176.117 -0.165 0.000 1.033 326 I CA -0.190 61.039 61.300 -0.119 0.000 1.253 326 I CB 0.670 38.633 38.000 -0.062 0.000 1.396 326 I HN 0.451 nan 8.210 nan 0.000 0.476 327 D N 5.451 125.708 120.400 -0.238 0.000 2.464 327 D HA 0.255 4.860 4.640 -0.058 0.000 0.243 327 D C 0.494 176.665 176.300 -0.215 0.000 1.104 327 D CA -0.316 53.592 54.000 -0.154 0.000 0.883 327 D CB 0.395 41.157 40.800 -0.063 0.000 1.050 327 D HN 0.427 nan 8.370 nan 0.000 0.524 328 H N 1.586 120.703 119.070 0.079 0.000 2.529 328 H HA 0.316 4.838 4.556 -0.056 0.000 0.277 328 H C 1.470 176.941 175.328 0.238 0.000 1.004 328 H CA 0.436 56.565 56.048 0.134 0.000 1.167 328 H CB 0.891 30.723 29.762 0.117 0.000 1.445 328 H HN 0.603 nan 8.280 nan 0.000 0.554 329 G N 0.944 109.907 108.800 0.272 0.000 2.132 329 G HA2 -0.316 3.610 3.960 -0.058 0.000 0.234 329 G HA3 -0.316 3.610 3.960 -0.058 0.000 0.234 329 G C 0.488 175.665 174.900 0.460 0.000 0.989 329 G CA 0.391 45.682 45.100 0.319 0.000 0.676 329 G HN 0.559 nan 8.290 nan 0.000 0.522 330 S N -1.274 114.617 115.700 0.319 0.000 2.748 330 S HA 0.641 5.076 4.470 -0.058 0.000 0.299 330 S C 1.155 175.864 174.600 0.183 0.000 1.119 330 S CA 0.392 58.751 58.200 0.265 0.000 0.997 330 S CB 0.781 63.867 63.200 -0.190 0.000 1.223 330 S HN 1.102 nan 8.310 nan 0.000 0.541 331 H N -0.892 118.288 119.070 0.183 0.000 2.547 331 H HA 0.419 4.939 4.556 -0.059 0.000 0.272 331 H C 0.193 175.573 175.328 0.086 0.000 0.989 331 H CA 0.182 56.286 56.048 0.093 0.000 1.214 331 H CB -0.518 29.239 29.762 -0.008 0.000 1.389 331 H HN 0.389 nan 8.280 nan 0.000 0.577 332 I N 1.695 122.055 120.570 -0.350 0.000 2.395 332 I HA 0.132 4.267 4.170 -0.058 0.000 0.289 332 I C -0.544 175.566 176.117 -0.011 0.000 1.023 332 I CA -0.811 60.381 61.300 -0.181 0.000 1.350 332 I CB 1.939 39.753 38.000 -0.309 0.000 1.409 332 I HN 0.051 nan 8.210 nan 0.000 0.507 333 V N 8.131 128.098 119.914 0.089 0.000 2.266 333 V HA 0.271 4.356 4.120 -0.058 0.000 0.266 333 V C -2.411 173.782 176.094 0.165 0.000 1.036 333 V CA -1.532 60.842 62.300 0.123 0.000 0.828 333 V CB 0.662 32.572 31.823 0.145 0.000 1.081 333 V HN 0.560 nan 8.190 nan 0.000 0.449 334 P HA 0.347 nan 4.420 nan 0.000 0.286 334 P C -0.627 176.723 177.300 0.083 0.000 1.269 334 P CA -0.256 62.886 63.100 0.068 0.000 0.787 334 P CB 1.608 33.324 31.700 0.026 0.000 0.920 335 V N 4.785 124.761 119.914 0.104 0.000 2.350 335 V HA 0.181 4.267 4.120 -0.058 0.000 0.285 335 V C 0.113 176.233 176.094 0.045 0.000 1.014 335 V CA -0.733 61.620 62.300 0.089 0.000 0.831 335 V CB 1.796 33.718 31.823 0.165 0.000 1.000 335 V HN 0.248 nan 8.190 nan 0.000 0.433 336 V N 6.386 126.317 119.914 0.028 0.000 2.432 336 V HA 0.276 4.361 4.120 -0.058 0.000 0.271 336 V C 0.937 177.046 176.094 0.024 0.000 1.046 336 V CA -0.058 62.254 62.300 0.020 0.000 0.945 336 V CB 1.312 33.144 31.823 0.015 0.000 0.992 336 V HN 0.663 nan 8.190 nan 0.000 0.471 337 I N 3.081 123.668 120.570 0.028 0.000 2.810 337 I HA 0.229 4.364 4.170 -0.058 0.000 0.262 337 I C 1.976 178.118 176.117 0.042 0.000 1.131 337 I CA 1.557 62.882 61.300 0.042 0.000 1.453 337 I CB -0.827 37.206 38.000 0.054 0.000 1.161 337 I HN 0.927 nan 8.210 nan 0.000 0.444 338 G N 1.738 110.556 108.800 0.030 0.000 2.141 338 G HA2 -0.255 3.670 3.960 -0.058 0.000 0.242 338 G HA3 -0.255 3.670 3.960 -0.058 0.000 0.242 338 G C -0.049 174.856 174.900 0.009 0.000 0.982 338 G CA 0.492 45.604 45.100 0.020 0.000 0.662 338 G HN 0.471 nan 8.290 nan 0.000 0.527 339 D N -1.121 119.284 120.400 0.009 0.000 2.970 339 D HA 0.545 5.150 4.640 -0.058 0.000 0.230 339 D C -0.975 175.313 176.300 -0.020 0.000 1.276 339 D CA -1.256 52.720 54.000 -0.040 0.000 0.910 339 D CB 1.951 42.683 40.800 -0.114 0.000 1.590 339 D HN -0.082 nan 8.370 nan 0.000 0.551 340 P HA -0.116 nan 4.420 nan 0.000 0.217 340 P C 1.379 178.695 177.300 0.026 0.000 1.151 340 P CA 0.538 63.648 63.100 0.017 0.000 0.828 340 P CB 0.374 32.091 31.700 0.028 0.000 0.788 341 V N 0.318 120.222 119.914 -0.016 0.000 2.358 341 V HA -0.216 3.870 4.120 -0.058 0.000 0.246 341 V C 2.510 178.680 176.094 0.126 0.000 1.047 341 V CA 1.899 64.212 62.300 0.023 0.000 1.035 341 V CB -1.751 30.056 31.823 -0.027 0.000 0.658 341 V HN 0.227 nan 8.190 nan 0.000 0.452 342 H N -0.574 118.515 119.070 0.032 0.000 2.462 342 H HA -0.084 4.437 4.556 -0.058 0.000 0.292 342 H C 2.420 177.764 175.328 0.028 0.000 1.049 342 H CA 1.225 57.291 56.048 0.028 0.000 1.334 342 H CB 0.088 29.863 29.762 0.022 0.000 1.404 342 H HN 0.379 nan 8.280 nan 0.000 0.544 343 T N 0.727 115.364 114.554 0.138 0.000 2.737 343 T HA -0.153 4.162 4.350 -0.058 0.000 0.265 343 T C 1.889 176.631 174.700 0.070 0.000 1.038 343 T CA 1.186 63.333 62.100 0.078 0.000 1.144 343 T CB -0.020 68.876 68.868 0.046 0.000 0.866 343 T HN 0.321 nan 8.240 nan 0.000 0.434 344 K N 1.042 121.492 120.400 0.083 0.000 2.057 344 K HA -0.036 4.250 4.320 -0.058 0.000 0.207 344 K C 2.500 179.154 176.600 0.090 0.000 1.049 344 K CA 1.200 57.538 56.287 0.085 0.000 0.931 344 K CB -0.309 32.249 32.500 0.097 0.000 0.714 344 K HN 0.275 nan 8.250 nan 0.000 0.440 345 A N 0.614 123.498 122.820 0.105 0.000 1.902 345 A HA -0.113 4.173 4.320 -0.058 0.000 0.217 345 A C 2.232 179.861 177.584 0.074 0.000 1.181 345 A CA 1.667 53.759 52.037 0.092 0.000 0.623 345 A CB -0.653 18.406 19.000 0.098 0.000 0.818 345 A HN 0.174 nan 8.150 nan 0.000 0.443 346 V N -0.304 119.651 119.914 0.068 0.000 2.295 346 V HA -0.219 3.866 4.120 -0.058 0.000 0.246 346 V C 2.850 178.981 176.094 0.063 0.000 1.049 346 V CA 2.350 64.683 62.300 0.056 0.000 1.024 346 V CB -0.826 31.023 31.823 0.044 0.000 0.648 346 V HN 0.694 nan 8.190 nan 0.000 0.447 347 S N -0.255 115.476 115.700 0.051 0.000 2.368 347 S HA -0.249 4.186 4.470 -0.058 0.000 0.225 347 S C 1.774 176.409 174.600 0.059 0.000 1.030 347 S CA 1.948 60.174 58.200 0.043 0.000 0.999 347 S CB -0.472 62.744 63.200 0.028 0.000 0.844 347 S HN 0.638 nan 8.310 nan 0.000 0.459 348 D N 0.998 121.438 120.400 0.065 0.000 2.117 348 D HA -0.070 4.535 4.640 -0.058 0.000 0.197 348 D C 2.015 178.360 176.300 0.076 0.000 0.987 348 D CA 1.361 55.400 54.000 0.064 0.000 0.829 348 D CB -0.347 40.504 40.800 0.084 0.000 0.961 348 D HN 0.488 nan 8.370 nan 0.000 0.460 349 M N -0.213 119.446 119.600 0.098 0.000 2.132 349 M HA -0.056 4.390 4.480 -0.058 0.000 0.263 349 M C 2.305 178.732 176.300 0.211 0.000 1.065 349 M CA 0.785 56.164 55.300 0.132 0.000 1.122 349 M CB -0.140 32.544 32.600 0.140 0.000 1.365 349 M HN -0.021 nan 8.290 nan 0.000 0.411 350 L N -0.071 121.278 121.223 0.210 0.000 2.042 350 L HA -0.243 4.062 4.340 -0.058 0.000 0.210 350 L C 2.516 179.515 176.870 0.216 0.000 1.076 350 L CA 0.874 55.874 54.840 0.265 0.000 0.749 350 L CB -0.596 41.553 42.059 0.152 0.000 0.893 350 L HN 0.307 nan 8.230 nan 0.000 0.432 351 L N -0.362 120.911 121.223 0.083 0.000 1.988 351 L HA -0.175 4.130 4.340 -0.058 0.000 0.207 351 L C 2.824 179.681 176.870 -0.023 0.000 1.071 351 L CA 2.284 57.078 54.840 -0.077 0.000 0.744 351 L CB -0.614 41.234 42.059 -0.353 0.000 0.893 351 L HN 0.355 nan 8.230 nan 0.000 0.433 352 S N -1.668 114.061 115.700 0.048 0.000 2.371 352 S HA -0.105 4.330 4.470 -0.058 0.000 0.224 352 S C 1.572 176.226 174.600 0.089 0.000 1.029 352 S CA 1.062 59.383 58.200 0.202 0.000 0.978 352 S CB -0.596 62.742 63.200 0.231 0.000 0.833 352 S HN 0.498 nan 8.310 nan 0.000 0.466 353 D N 0.022 120.390 120.400 -0.054 0.000 2.271 353 D HA 0.129 4.734 4.640 -0.058 0.000 0.206 353 D C 0.756 176.728 176.300 -0.545 0.000 0.967 353 D CA 0.866 54.647 54.000 -0.365 0.000 0.867 353 D CB -0.128 40.313 40.800 -0.599 0.000 0.960 353 D HN 0.586 nan 8.370 nan 0.000 0.509 354 Y N -0.817 119.546 120.300 0.105 0.000 2.471 354 Y HA 0.352 4.867 4.550 -0.058 0.000 0.249 354 Y C 1.637 177.622 175.900 0.142 0.000 1.116 354 Y CA -0.039 58.129 58.100 0.114 0.000 1.240 354 Y CB 0.785 39.301 38.460 0.094 0.000 1.251 354 Y HN -0.034 nan 8.280 nan 0.000 0.527 355 G N 1.011 109.958 108.800 0.244 0.000 2.179 355 G HA2 -0.261 3.664 3.960 -0.058 0.000 0.257 355 G HA3 -0.261 3.664 3.960 -0.058 0.000 0.257 355 G C -0.325 174.736 174.900 0.269 0.000 1.010 355 G CA 0.361 45.600 45.100 0.233 0.000 0.736 355 G HN 0.144 nan 8.290 nan 0.000 0.513 356 V N 0.841 120.929 119.914 0.289 0.000 2.370 356 V HA 0.500 4.585 4.120 -0.058 0.000 0.279 356 V C -0.126 176.155 176.094 0.312 0.000 1.029 356 V CA -0.937 61.581 62.300 0.362 0.000 0.870 356 V CB 1.347 33.344 31.823 0.290 0.000 0.984 356 V HN 0.348 nan 8.190 nan 0.000 0.451 357 Y N 5.876 126.292 120.300 0.194 0.000 2.417 357 Y HA 0.650 5.166 4.550 -0.057 0.000 0.336 357 Y C -0.517 175.434 175.900 0.086 0.000 0.961 357 Y CA -1.172 56.953 58.100 0.042 0.000 1.215 357 Y CB 1.593 40.027 38.460 -0.044 0.000 1.120 357 Y HN 0.358 nan 8.280 nan 0.000 0.499 358 V N 7.900 127.651 119.914 -0.271 0.000 2.398 358 V HA 0.336 4.421 4.120 -0.058 0.000 0.282 358 V C -0.760 175.087 176.094 -0.412 0.000 1.014 358 V CA -0.555 61.454 62.300 -0.484 0.000 0.838 358 V CB 1.173 32.674 31.823 -0.537 0.000 1.018 358 V HN 0.816 nan 8.190 nan 0.000 0.432 359 Q N 8.864 128.348 119.800 -0.526 0.000 2.330 359 Q HA 0.305 4.610 4.340 -0.058 0.000 0.279 359 Q C -2.325 173.604 176.000 -0.118 0.000 1.024 359 Q CA -0.836 54.859 55.803 -0.180 0.000 0.900 359 Q CB 1.096 29.770 28.738 -0.105 0.000 1.221 359 Q HN 0.547 nan 8.270 nan 0.000 0.396 360 P HA 0.086 nan 4.420 nan 0.000 0.276 360 P C -0.888 176.407 177.300 -0.007 0.000 1.243 360 P CA 0.412 63.503 63.100 -0.016 0.000 0.768 360 P CB 0.455 32.173 31.700 0.031 0.000 0.856 361 I N 4.111 124.666 120.570 -0.025 0.000 2.321 361 I HA 0.268 4.403 4.170 -0.058 0.000 0.291 361 I C 0.654 176.778 176.117 0.010 0.000 0.998 361 I CA -0.420 60.871 61.300 -0.014 0.000 1.227 361 I CB 1.016 38.993 38.000 -0.039 0.000 1.368 361 I HN 0.426 nan 8.210 nan 0.000 0.466 362 N N 5.852 124.568 118.700 0.027 0.000 0.000 362 N HA 0.383 5.088 4.740 -0.058 0.000 0.000 362 N C -0.792 174.764 175.510 0.077 0.000 0.000 362 N CA -0.869 52.219 53.050 0.063 0.000 0.000 362 N CB 0.535 39.069 38.487 0.077 0.000 0.000 362 N HN 0.297 nan 8.380 nan 0.000 0.000 363 F N 1.144 121.088 119.950 -0.010 0.000 2.607 363 F HA 0.263 4.755 4.527 -0.058 0.000 0.374 363 F C -1.383 174.410 175.800 -0.012 0.000 1.104 363 F CA -1.178 56.814 58.000 -0.013 0.000 1.296 363 F CB 0.750 39.741 39.000 -0.015 0.000 1.085 363 F HN 0.464 nan 8.300 nan 0.000 0.584 364 P HA 0.051 nan 4.420 nan 0.000 0.257 364 P C 0.707 177.658 177.300 -0.582 0.000 1.325 364 P CA 0.477 62.791 63.100 -1.309 0.000 0.850 364 P CB 0.122 31.171 31.700 -1.086 0.000 1.324 365 T N -0.493 113.891 114.554 -0.282 0.000 2.857 365 T HA 0.039 4.354 4.350 -0.058 0.000 0.266 365 T C 1.086 175.722 174.700 -0.108 0.000 1.048 365 T CA 1.000 63.011 62.100 -0.149 0.000 1.139 365 T CB -0.177 68.650 68.868 -0.068 0.000 0.874 365 T HN 0.090 nan 8.240 nan 0.000 0.455 366 V N -1.709 118.161 119.914 -0.074 0.000 3.040 366 V HA 0.677 4.762 4.120 -0.058 0.000 0.312 366 V C -3.247 172.888 176.094 0.069 0.000 1.115 366 V CA -3.327 58.963 62.300 -0.018 0.000 0.998 366 V CB 1.882 33.704 31.823 -0.002 0.000 1.042 366 V HN -0.197 nan 8.190 nan 0.000 0.433 367 P HA 0.281 nan 4.420 nan 0.000 0.269 367 P C -0.457 176.943 177.300 0.167 0.000 1.209 367 P CA -0.125 63.078 63.100 0.173 0.000 0.776 367 P CB 0.277 32.021 31.700 0.074 0.000 0.876 368 R N 1.603 122.204 120.500 0.168 0.000 2.638 368 R HA 0.245 4.550 4.340 -0.058 0.000 0.268 368 R C 1.483 177.793 176.300 0.016 0.000 1.006 368 R CA 1.288 57.410 56.100 0.037 0.000 1.088 368 R CB -0.737 29.494 30.300 -0.115 0.000 0.950 368 R HN 0.888 nan 8.270 nan 0.000 0.419 369 G N 1.020 109.825 108.800 0.008 0.000 2.179 369 G HA2 -0.326 3.599 3.960 -0.058 0.000 0.260 369 G HA3 -0.326 3.599 3.960 -0.058 0.000 0.260 369 G C 0.567 175.474 174.900 0.012 0.000 0.977 369 G CA 0.692 45.793 45.100 0.001 0.000 0.641 369 G HN 0.712 nan 8.290 nan 0.000 0.533 370 T N -1.401 113.167 114.554 0.024 0.000 3.266 370 T HA 0.559 4.874 4.350 -0.058 0.000 0.278 370 T C 0.232 174.945 174.700 0.022 0.000 1.010 370 T CA 0.321 62.433 62.100 0.020 0.000 0.909 370 T CB 0.680 69.557 68.868 0.015 0.000 1.122 370 T HN 0.285 nan 8.240 nan 0.000 0.536 371 E N 2.653 122.869 120.200 0.026 0.000 2.392 371 E HA 0.484 4.799 4.350 -0.058 0.000 0.264 371 E C 0.518 177.127 176.600 0.014 0.000 1.024 371 E CA -0.081 56.334 56.400 0.025 0.000 0.903 371 E CB 0.534 30.253 29.700 0.032 0.000 0.963 371 E HN 0.733 nan 8.360 nan 0.000 0.432 372 R N 1.223 121.723 120.500 0.000 0.000 2.733 372 R HA 0.478 4.784 4.340 -0.058 0.000 0.272 372 R C -1.399 174.867 176.300 -0.057 0.000 1.029 372 R CA -0.896 55.194 56.100 -0.016 0.000 0.888 372 R CB 0.685 30.977 30.300 -0.014 0.000 1.251 372 R HN 0.349 nan 8.270 nan 0.000 0.464 373 L N 1.419 122.591 121.223 -0.086 0.000 2.307 373 L HA 0.569 4.874 4.340 -0.058 0.000 0.282 373 L C 0.062 176.773 176.870 -0.266 0.000 1.051 373 L CA -0.804 53.898 54.840 -0.230 0.000 0.804 373 L CB 1.498 43.393 42.059 -0.273 0.000 1.197 373 L HN 0.587 nan 8.230 nan 0.000 0.431 374 R N 3.332 123.615 120.500 -0.361 0.000 2.358 374 R HA 0.406 4.711 4.340 -0.058 0.000 0.309 374 R C -1.445 174.688 176.300 -0.279 0.000 1.026 374 R CA -0.550 55.418 56.100 -0.219 0.000 0.909 374 R CB 0.683 30.918 30.300 -0.108 0.000 1.153 374 R HN 0.318 nan 8.270 nan 0.000 0.515 375 F N 1.923 121.884 119.950 0.018 0.000 2.412 375 F HA 0.205 4.697 4.527 -0.058 0.000 0.348 375 F C 1.096 176.987 175.800 0.152 0.000 1.102 375 F CA -0.067 57.984 58.000 0.084 0.000 1.196 375 F CB 1.978 40.979 39.000 0.002 0.000 1.144 375 F HN 0.381 nan 8.300 nan 0.000 0.541 376 T N 1.459 116.255 114.554 0.402 0.000 3.401 376 T HA 0.322 4.638 4.350 -0.058 0.000 0.341 376 T C -2.819 172.103 174.700 0.369 0.000 1.674 376 T CA -2.147 60.192 62.100 0.399 0.000 1.600 376 T CB 0.057 69.169 68.868 0.406 0.000 0.974 376 T HN 0.174 nan 8.240 nan 0.000 0.672 377 P HA 0.240 nan 4.420 nan 0.000 0.268 377 P C -0.002 177.525 177.300 0.380 0.000 1.204 377 P CA 0.195 63.462 63.100 0.280 0.000 0.768 377 P CB 1.058 32.971 31.700 0.355 0.000 0.842 378 S N 2.462 118.478 115.700 0.527 0.000 2.709 378 S HA 0.608 5.044 4.470 -0.058 0.000 0.302 378 S C -2.127 172.703 174.600 0.384 0.000 1.127 378 S CA -1.640 56.791 58.200 0.385 0.000 0.905 378 S CB 1.406 64.796 63.200 0.316 0.000 1.151 378 S HN 0.130 nan 8.310 nan 0.000 0.510 379 P HA -0.026 nan 4.420 nan 0.000 0.222 379 P C 1.530 178.992 177.300 0.271 0.000 1.147 379 P CA 1.119 64.314 63.100 0.158 0.000 0.790 379 P CB -0.483 31.257 31.700 0.066 0.000 0.780 380 V N -4.590 115.415 119.914 0.151 0.000 3.461 380 V HA 0.042 4.128 4.120 -0.058 0.000 0.267 380 V C 0.696 176.742 176.094 -0.080 0.000 1.186 380 V CA 0.519 62.836 62.300 0.029 0.000 1.154 380 V CB -2.054 29.756 31.823 -0.022 0.000 0.802 380 V HN 0.064 nan 8.190 nan 0.000 0.474 381 H N 3.322 122.405 119.070 0.023 0.000 2.982 381 H HA 0.290 4.811 4.556 -0.058 0.000 0.261 381 H C 0.250 175.439 175.328 -0.232 0.000 1.603 381 H CA -0.346 55.623 56.048 -0.131 0.000 1.398 381 H CB -0.217 29.406 29.762 -0.231 0.000 1.693 381 H HN 0.636 nan 8.280 nan 0.000 0.535 382 D N 1.761 122.112 120.400 -0.083 0.000 2.352 382 D HA -0.118 4.487 4.640 -0.058 0.000 0.238 382 D C 1.633 177.831 176.300 -0.169 0.000 1.286 382 D CA -0.488 53.400 54.000 -0.187 0.000 0.923 382 D CB 1.297 42.082 40.800 -0.025 0.000 1.146 382 D HN 0.317 nan 8.370 nan 0.000 0.471 383 L N 0.595 121.736 121.223 -0.138 0.000 2.021 383 L HA -0.275 4.030 4.340 -0.058 0.000 0.215 383 L C 2.093 178.970 176.870 0.011 0.000 1.074 383 L CA 1.952 56.765 54.840 -0.045 0.000 0.760 383 L CB -0.836 41.220 42.059 -0.004 0.000 0.889 383 L HN 0.387 nan 8.230 nan 0.000 0.433 384 K N -0.822 119.591 120.400 0.021 0.000 2.147 384 K HA -0.159 4.127 4.320 -0.058 0.000 0.205 384 K C 2.109 178.763 176.600 0.089 0.000 1.049 384 K CA 1.593 57.905 56.287 0.043 0.000 0.936 384 K CB -0.273 32.251 32.500 0.040 0.000 0.722 384 K HN 0.537 nan 8.250 nan 0.000 0.446 385 Q N 0.535 120.415 119.800 0.132 0.000 2.083 385 Q HA -0.048 4.257 4.340 -0.058 0.000 0.198 385 Q C 2.275 178.500 176.000 0.374 0.000 0.969 385 Q CA 1.063 57.030 55.803 0.274 0.000 0.838 385 Q CB -0.090 28.838 28.738 0.317 0.000 0.900 385 Q HN 0.392 nan 8.270 nan 0.000 0.436 386 I N 1.347 122.083 120.570 0.278 0.000 2.179 386 I HA -0.283 3.852 4.170 -0.058 0.000 0.242 386 I C 1.807 177.937 176.117 0.021 0.000 1.088 386 I CA 1.191 62.585 61.300 0.157 0.000 1.357 386 I CB -0.230 37.819 38.000 0.082 0.000 1.051 386 I HN 0.083 nan 8.210 nan 0.000 0.409 387 D N 0.843 121.265 120.400 0.038 0.000 2.104 387 D HA -0.152 4.453 4.640 -0.058 0.000 0.194 387 D C 2.186 178.501 176.300 0.026 0.000 0.994 387 D CA 1.654 55.661 54.000 0.011 0.000 0.830 387 D CB -0.579 40.226 40.800 0.009 0.000 0.959 387 D HN 0.383 nan 8.370 nan 0.000 0.452 388 G N 0.721 109.561 108.800 0.066 0.000 2.418 388 G HA2 -0.234 3.691 3.960 -0.058 0.000 0.217 388 G HA3 -0.234 3.691 3.960 -0.058 0.000 0.217 388 G C 1.605 176.550 174.900 0.075 0.000 1.158 388 G CA 0.859 46.018 45.100 0.100 0.000 0.771 388 G HN 0.289 nan 8.290 nan 0.000 0.545 389 L N 0.836 122.062 121.223 0.004 0.000 2.046 389 L HA -0.016 4.290 4.340 -0.058 0.000 0.208 389 L C 2.866 179.568 176.870 -0.279 0.000 1.077 389 L CA 1.539 56.236 54.840 -0.238 0.000 0.747 389 L CB -0.627 40.999 42.059 -0.721 0.000 0.896 389 L HN 0.080 nan 8.230 nan 0.000 0.432 390 V N -0.443 119.337 119.914 -0.223 0.000 2.261 390 V HA -0.342 3.743 4.120 -0.058 0.000 0.246 390 V C 2.570 178.582 176.094 -0.136 0.000 1.047 390 V CA 2.084 64.261 62.300 -0.205 0.000 1.015 390 V CB -0.955 30.786 31.823 -0.137 0.000 0.642 390 V HN 0.699 nan 8.190 nan 0.000 0.446 391 H N 0.689 119.666 119.070 -0.155 0.000 2.319 391 H HA -0.175 4.346 4.556 -0.058 0.000 0.297 391 H C 2.136 177.340 175.328 -0.206 0.000 1.097 391 H CA 2.117 58.087 56.048 -0.131 0.000 1.285 391 H CB -0.329 29.389 29.762 -0.073 0.000 1.368 391 H HN 0.366 nan 8.280 nan 0.000 0.495 392 A N 0.599 123.267 122.820 -0.253 0.000 1.908 392 A HA -0.186 4.099 4.320 -0.058 0.000 0.218 392 A C 2.390 179.621 177.584 -0.589 0.000 1.181 392 A CA 1.907 53.585 52.037 -0.599 0.000 0.627 392 A CB -0.491 18.231 19.000 -0.463 0.000 0.818 392 A HN 0.450 nan 8.150 nan 0.000 0.445 393 M N -0.521 118.857 119.600 -0.370 0.000 2.175 393 M HA -0.119 4.326 4.480 -0.058 0.000 0.264 393 M C 1.838 177.991 176.300 -0.246 0.000 1.063 393 M CA 1.788 56.922 55.300 -0.277 0.000 1.119 393 M CB -1.290 31.158 32.600 -0.253 0.000 1.377 393 M HN 0.502 nan 8.290 nan 0.000 0.415 394 D N 0.779 121.023 120.400 -0.259 0.000 2.084 394 D HA -0.103 4.502 4.640 -0.058 0.000 0.194 394 D C 2.179 178.341 176.300 -0.230 0.000 0.990 394 D CA 1.207 55.079 54.000 -0.215 0.000 0.826 394 D CB -0.159 40.516 40.800 -0.209 0.000 0.971 394 D HN 0.280 nan 8.370 nan 0.000 0.453 395 L N -0.150 120.867 121.223 -0.345 0.000 2.079 395 L HA -0.171 4.134 4.340 -0.058 0.000 0.210 395 L C 2.522 179.292 176.870 -0.167 0.000 1.081 395 L CA 0.544 55.219 54.840 -0.275 0.000 0.752 395 L CB -0.366 41.490 42.059 -0.338 0.000 0.896 395 L HN 0.177 nan 8.230 nan 0.000 0.433 396 L N -0.653 120.433 121.223 -0.229 0.000 2.093 396 L HA -0.099 4.207 4.340 -0.058 0.000 0.208 396 L C 1.608 178.439 176.870 -0.064 0.000 1.085 396 L CA 1.421 56.199 54.840 -0.104 0.000 0.755 396 L CB -0.679 41.304 42.059 -0.126 0.000 0.904 396 L HN 0.257 nan 8.230 nan 0.000 0.435 397 W N 0.000 121.246 121.300 -0.089 0.000 2.388 397 W HA 0.000 4.625 4.660 -0.058 0.000 0.303 397 W CA 0.000 57.307 57.345 -0.063 0.000 1.226 397 W CB 0.000 29.421 29.460 -0.065 0.000 1.126 397 W HN 0.000 nan 8.180 nan 0.000 0.535