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 1edo_1_A DATA FIRST_RESID 17 DATA SEQUENCE SPVVVVTGAS RGIGKAIALS LGKAGCKVLV NYARSAKAAE EVSKQIEAYG DATA SEQUENCE GQAITFGGDV SKEADVEAMM KTAIDAWGTI DVVVNNAGIT RDTLLIRMKK DATA SEQUENCE SQWDEVIDLN LTGVFLCTQA ATKIMMKKRK GRIINIASVV GLIGNIGQAN DATA SEQUENCE YAAAKAGVIG FSKTAAREGA SRNINVNVVC PGFIASDMTA KLGEDMEKKI DATA SEQUENCE LGTIPLGRTG QPENVAGLVE FLALSPAASY ITGQAFTIDG GIAI 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.506 174.600 -0.157 0.000 1.055 17 S CA 0.000 58.125 58.200 -0.125 0.000 1.107 17 S CB 0.000 63.111 63.200 -0.148 0.000 0.593 18 P HA 0.334 nan 4.420 nan 0.000 0.275 18 P C -0.963 176.208 177.300 -0.214 0.000 1.227 18 P CA -0.506 62.507 63.100 -0.145 0.000 0.781 18 P CB 0.619 32.251 31.700 -0.113 0.000 0.906 19 V N 4.014 123.817 119.914 -0.185 0.000 2.406 19 V HA 0.199 4.319 4.120 0.001 0.000 0.272 19 V C 0.135 176.167 176.094 -0.103 0.000 1.043 19 V CA -0.294 61.873 62.300 -0.222 0.000 0.915 19 V CB 1.301 33.085 31.823 -0.065 0.000 0.988 19 V HN 0.248 nan 8.190 nan 0.000 0.466 20 V N 5.956 125.805 119.914 -0.109 0.000 2.495 20 V HA 0.474 4.595 4.120 0.001 0.000 0.298 20 V C -0.176 175.937 176.094 0.031 0.000 1.031 20 V CA -0.730 61.548 62.300 -0.036 0.000 0.871 20 V CB 1.951 33.745 31.823 -0.049 0.000 0.988 20 V HN 0.530 nan 8.190 nan 0.000 0.432 21 V N 5.388 125.326 119.914 0.039 0.000 2.347 21 V HA 0.424 4.544 4.120 0.001 0.000 0.280 21 V C -0.173 175.946 176.094 0.042 0.000 1.021 21 V CA -0.449 61.885 62.300 0.056 0.000 0.847 21 V CB 1.733 33.574 31.823 0.029 0.000 0.990 21 V HN 0.644 nan 8.190 nan 0.000 0.444 22 V N 4.615 124.565 119.914 0.060 0.000 2.357 22 V HA 0.394 4.514 4.120 0.001 0.000 0.284 22 V C 0.516 176.651 176.094 0.069 0.000 1.018 22 V CA -0.527 61.807 62.300 0.057 0.000 0.841 22 V CB 1.937 33.798 31.823 0.062 0.000 0.991 22 V HN 0.988 nan 8.190 nan 0.000 0.437 23 T N 1.098 115.685 114.554 0.055 0.000 2.897 23 T HA 0.530 4.881 4.350 0.001 0.000 0.294 23 T C 0.966 175.707 174.700 0.068 0.000 1.004 23 T CA 0.385 62.521 62.100 0.060 0.000 1.106 23 T CB 1.299 70.191 68.868 0.040 0.000 0.949 23 T HN 1.915 nan 8.240 nan 0.000 0.520 24 G N 1.511 110.359 108.800 0.080 0.000 2.314 24 G HA2 -0.009 3.951 3.960 0.001 0.000 0.292 24 G HA3 -0.009 3.951 3.960 0.001 0.000 0.292 24 G C 0.648 175.604 174.900 0.093 0.000 1.059 24 G CA -0.052 45.099 45.100 0.086 0.000 0.982 24 G HN 1.564 nan 8.290 nan 0.000 0.505 25 A N -0.287 122.601 122.820 0.114 0.000 2.275 25 A HA 0.511 4.831 4.320 0.001 0.000 0.212 25 A C 2.292 179.940 177.584 0.106 0.000 1.201 25 A CA 1.513 53.614 52.037 0.107 0.000 0.843 25 A CB -0.203 18.865 19.000 0.113 0.000 0.873 25 A HN 1.545 nan 8.150 nan 0.000 0.492 26 S N -0.426 115.345 115.700 0.118 0.000 2.436 26 S HA 0.151 4.621 4.470 0.001 0.000 0.228 26 S C 1.013 175.645 174.600 0.053 0.000 1.014 26 S CA 0.078 58.328 58.200 0.084 0.000 0.950 26 S CB 0.113 63.367 63.200 0.090 0.000 0.784 26 S HN 0.562 nan 8.310 nan 0.000 0.504 27 R N -0.595 119.940 120.500 0.058 0.000 2.869 27 R HA 0.571 4.911 4.340 0.001 0.000 0.263 27 R C 1.081 177.409 176.300 0.048 0.000 1.066 27 R CA -0.459 55.668 56.100 0.044 0.000 0.960 27 R CB 0.521 30.843 30.300 0.038 0.000 1.221 27 R HN 0.243 nan 8.270 nan 0.000 0.474 28 G N 1.248 110.073 108.800 0.042 0.000 2.684 28 G HA2 -0.378 3.582 3.960 0.001 0.000 0.342 28 G HA3 -0.378 3.582 3.960 0.001 0.000 0.342 28 G C 0.977 175.908 174.900 0.052 0.000 1.316 28 G CA 0.981 46.109 45.100 0.046 0.000 0.994 28 G HN 0.593 nan 8.290 nan 0.000 0.541 29 I N 1.510 122.112 120.570 0.054 0.000 2.163 29 I HA -0.090 4.081 4.170 0.001 0.000 0.243 29 I C 3.133 179.283 176.117 0.055 0.000 1.085 29 I CA 1.871 63.205 61.300 0.056 0.000 1.347 29 I CB -0.737 37.298 38.000 0.059 0.000 1.044 29 I HN 0.585 nan 8.210 nan 0.000 0.408 30 G N 0.704 109.538 108.800 0.057 0.000 2.432 30 G HA2 -0.291 3.669 3.960 0.001 0.000 0.219 30 G HA3 -0.291 3.669 3.960 0.001 0.000 0.219 30 G C 1.706 176.644 174.900 0.063 0.000 1.135 30 G CA 0.910 46.046 45.100 0.060 0.000 0.767 30 G HN 0.365 nan 8.290 nan 0.000 0.550 31 K N 0.620 121.058 120.400 0.063 0.000 2.031 31 K HA 0.149 4.469 4.320 0.001 0.000 0.205 31 K C 2.760 179.399 176.600 0.064 0.000 1.049 31 K CA 1.169 57.495 56.287 0.065 0.000 0.939 31 K CB -0.362 32.174 32.500 0.059 0.000 0.717 31 K HN 0.152 nan 8.250 nan 0.000 0.438 32 A N 1.726 124.580 122.820 0.058 0.000 1.908 32 A HA -0.138 4.183 4.320 0.001 0.000 0.218 32 A C 2.124 179.736 177.584 0.048 0.000 1.181 32 A CA 1.549 53.619 52.037 0.054 0.000 0.627 32 A CB -0.608 18.422 19.000 0.050 0.000 0.818 32 A HN 0.378 nan 8.150 nan 0.000 0.445 33 I N -0.323 120.275 120.570 0.045 0.000 2.179 33 I HA -0.304 3.866 4.170 0.001 0.000 0.242 33 I C 3.018 179.156 176.117 0.036 0.000 1.088 33 I CA 1.137 62.458 61.300 0.035 0.000 1.357 33 I CB -0.429 37.592 38.000 0.035 0.000 1.051 33 I HN 0.368 nan 8.210 nan 0.000 0.409 34 A N 0.981 123.832 122.820 0.052 0.000 1.883 34 A HA -0.188 4.132 4.320 0.001 0.000 0.217 34 A C 2.315 179.940 177.584 0.069 0.000 1.186 34 A CA 1.555 53.629 52.037 0.061 0.000 0.624 34 A CB -0.947 18.101 19.000 0.081 0.000 0.822 34 A HN 0.386 nan 8.150 nan 0.000 0.444 35 L N 0.165 121.441 121.223 0.088 0.000 2.046 35 L HA -0.196 4.144 4.340 0.001 0.000 0.208 35 L C 3.081 179.976 176.870 0.042 0.000 1.077 35 L CA 1.719 56.639 54.840 0.134 0.000 0.747 35 L CB -0.497 41.661 42.059 0.165 0.000 0.896 35 L HN 0.647 nan 8.230 nan 0.000 0.432 36 S N 0.078 115.781 115.700 0.005 0.000 2.383 36 S HA -0.120 4.350 4.470 0.001 0.000 0.227 36 S C 1.924 176.484 174.600 -0.068 0.000 1.026 36 S CA 0.820 58.989 58.200 -0.052 0.000 0.981 36 S CB -0.494 62.689 63.200 -0.028 0.000 0.818 36 S HN 0.389 nan 8.310 nan 0.000 0.472 37 L N 1.004 122.205 121.223 -0.036 0.000 2.291 37 L HA 0.159 4.499 4.340 0.001 0.000 0.214 37 L C 2.884 179.720 176.870 -0.057 0.000 1.120 37 L CA 0.830 55.641 54.840 -0.049 0.000 0.799 37 L CB -0.965 41.072 42.059 -0.037 0.000 0.925 37 L HN 0.531 nan 8.230 nan 0.000 0.446 38 G N 0.295 109.080 108.800 -0.027 0.000 2.394 38 G HA2 -0.256 3.705 3.960 0.001 0.000 0.214 38 G HA3 -0.256 3.705 3.960 0.001 0.000 0.214 38 G C 1.916 176.783 174.900 -0.055 0.000 1.176 38 G CA 0.931 46.036 45.100 0.009 0.000 0.786 38 G HN 0.340 nan 8.290 nan 0.000 0.533 39 K N 0.599 120.862 120.400 -0.228 0.000 2.360 39 K HA 0.366 4.687 4.320 0.001 0.000 0.201 39 K C 2.297 178.753 176.600 -0.239 0.000 1.046 39 K CA 1.725 57.717 56.287 -0.492 0.000 0.940 39 K CB -0.643 31.358 32.500 -0.831 0.000 0.748 39 K HN 0.625 nan 8.250 nan 0.000 0.465 40 A N -0.829 121.900 122.820 -0.152 0.000 2.307 40 A HA 0.494 4.814 4.320 0.001 0.000 0.218 40 A C 1.782 179.315 177.584 -0.084 0.000 1.228 40 A CA 0.885 52.859 52.037 -0.105 0.000 0.857 40 A CB -0.548 18.400 19.000 -0.088 0.000 0.897 40 A HN 1.558 nan 8.150 nan 0.000 0.495 41 G N -1.252 107.501 108.800 -0.078 0.000 2.160 41 G HA2 -0.253 3.707 3.960 0.001 0.000 0.244 41 G HA3 -0.253 3.707 3.960 0.001 0.000 0.244 41 G C 0.241 175.081 174.900 -0.100 0.000 1.022 41 G CA 0.058 45.117 45.100 -0.067 0.000 0.741 41 G HN 0.588 nan 8.290 nan 0.000 0.508 42 C N -0.180 119.051 119.300 -0.115 0.000 2.403 42 C HA 0.617 5.077 4.460 0.001 0.000 0.361 42 C C 0.987 175.826 174.990 -0.252 0.000 1.274 42 C CA -0.553 58.360 59.018 -0.174 0.000 2.433 42 C CB 1.038 28.689 27.740 -0.149 0.000 2.323 42 C HN 0.514 nan 8.230 nan 0.000 0.614 43 K N 1.032 121.159 120.400 -0.454 0.000 2.253 43 K HA 0.534 4.854 4.320 0.001 0.000 0.277 43 K C -1.228 174.991 176.600 -0.635 0.000 1.053 43 K CA -0.091 55.699 56.287 -0.827 0.000 0.892 43 K CB 0.871 32.287 32.500 -1.807 0.000 1.102 43 K HN 0.401 nan 8.250 nan 0.000 0.469 44 V N 4.435 124.207 119.914 -0.236 0.000 2.409 44 V HA 0.167 4.288 4.120 0.001 0.000 0.291 44 V C -0.495 175.771 176.094 0.286 0.000 1.020 44 V CA -1.042 61.274 62.300 0.027 0.000 0.848 44 V CB 1.484 33.333 31.823 0.044 0.000 0.990 44 V HN 0.581 nan 8.190 nan 0.000 0.430 45 L N 7.559 128.973 121.223 0.318 0.000 2.295 45 L HA 0.456 4.796 4.340 0.001 0.000 0.288 45 L C -0.033 176.960 176.870 0.205 0.000 1.079 45 L CA 0.154 55.176 54.840 0.304 0.000 0.830 45 L CB 1.164 43.365 42.059 0.237 0.000 1.200 45 L HN 0.602 nan 8.230 nan 0.000 0.438 46 V N 7.143 127.187 119.914 0.215 0.000 2.353 46 V HA 0.334 4.455 4.120 0.001 0.000 0.264 46 V C 0.220 176.463 176.094 0.248 0.000 1.049 46 V CA -0.637 61.783 62.300 0.200 0.000 0.896 46 V CB 0.719 32.648 31.823 0.177 0.000 1.025 46 V HN 0.939 nan 8.190 nan 0.000 0.475 47 N N 5.840 124.663 118.700 0.206 0.000 2.524 47 N HA 0.416 5.156 4.740 0.001 0.000 0.283 47 N C -1.052 174.576 175.510 0.197 0.000 1.142 47 N CA -0.122 53.041 53.050 0.188 0.000 0.984 47 N CB 1.650 40.229 38.487 0.153 0.000 1.155 47 N HN 0.897 nan 8.380 nan 0.000 0.467 48 Y N -0.979 119.370 120.300 0.082 0.000 2.655 48 Y HA 0.692 5.242 4.550 0.001 0.000 0.336 48 Y C -0.418 175.488 175.900 0.009 0.000 1.154 48 Y CA -0.820 57.302 58.100 0.037 0.000 1.055 48 Y CB 0.879 39.351 38.460 0.019 0.000 1.295 48 Y HN 0.415 nan 8.280 nan 0.000 0.465 49 A N 1.179 124.092 122.820 0.156 0.000 2.011 49 A HA 0.516 4.836 4.320 0.001 0.000 0.204 49 A C 1.771 179.458 177.584 0.172 0.000 1.520 49 A CA 0.823 52.883 52.037 0.038 0.000 0.819 49 A CB -0.710 18.312 19.000 0.037 0.000 1.087 49 A HN 1.141 nan 8.150 nan 0.000 0.526 50 R N -0.455 120.179 120.500 0.225 0.000 2.435 50 R HA 0.350 4.690 4.340 0.001 0.000 0.221 50 R C 0.967 177.334 176.300 0.113 0.000 0.885 50 R CA 0.905 57.100 56.100 0.159 0.000 1.018 50 R CB -0.699 29.644 30.300 0.072 0.000 1.259 50 R HN 0.357 nan 8.270 nan 0.000 0.597 51 S N 1.557 117.314 115.700 0.095 0.000 3.812 51 S HA 0.438 4.909 4.470 0.001 0.000 0.195 51 S C 1.561 175.922 174.600 -0.398 0.000 1.460 51 S CA 0.082 58.232 58.200 -0.083 0.000 1.052 51 S CB 0.598 63.780 63.200 -0.030 0.000 1.385 51 S HN 0.689 nan 8.310 nan 0.000 0.490 52 A N 2.762 125.233 122.820 -0.581 0.000 1.892 52 A HA -0.167 4.154 4.320 0.001 0.000 0.218 52 A C 2.376 179.658 177.584 -0.503 0.000 1.188 52 A CA 2.145 53.617 52.037 -0.943 0.000 0.631 52 A CB -1.076 17.657 19.000 -0.446 0.000 0.822 52 A HN 0.644 nan 8.150 nan 0.000 0.447 53 K N -0.708 119.530 120.400 -0.270 0.000 2.057 53 K HA 0.177 4.497 4.320 0.001 0.000 0.207 53 K C 2.379 178.892 176.600 -0.145 0.000 1.049 53 K CA 2.012 58.200 56.287 -0.165 0.000 0.931 53 K CB -1.391 31.047 32.500 -0.103 0.000 0.714 53 K HN 0.986 nan 8.250 nan 0.000 0.440 54 A N 0.854 123.587 122.820 -0.146 0.000 1.969 54 A HA 0.329 4.649 4.320 0.001 0.000 0.218 54 A C 2.762 180.295 177.584 -0.085 0.000 1.169 54 A CA 1.795 53.779 52.037 -0.088 0.000 0.635 54 A CB -0.675 18.290 19.000 -0.058 0.000 0.810 54 A HN 0.845 nan 8.150 nan 0.000 0.445 55 A N -0.544 122.183 122.820 -0.155 0.000 1.898 55 A HA 0.079 4.400 4.320 0.001 0.000 0.216 55 A C 2.157 179.716 177.584 -0.043 0.000 1.181 55 A CA 2.282 54.273 52.037 -0.077 0.000 0.620 55 A CB -1.055 17.880 19.000 -0.109 0.000 0.819 55 A HN 0.720 nan 8.150 nan 0.000 0.442 56 E N 0.375 120.518 120.200 -0.095 0.000 2.085 56 E HA -0.266 4.084 4.350 0.001 0.000 0.194 56 E C 1.730 178.316 176.600 -0.024 0.000 0.994 56 E CA 1.663 58.036 56.400 -0.045 0.000 0.801 56 E CB -0.884 28.776 29.700 -0.066 0.000 0.743 56 E HN 0.848 nan 8.360 nan 0.000 0.453 57 E N -0.174 120.004 120.200 -0.036 0.000 2.153 57 E HA -0.089 4.261 4.350 0.001 0.000 0.194 57 E C 2.262 178.854 176.600 -0.013 0.000 0.988 57 E CA 1.101 57.485 56.400 -0.027 0.000 0.811 57 E CB -0.058 29.624 29.700 -0.031 0.000 0.746 57 E HN 0.397 nan 8.360 nan 0.000 0.466 58 V N 0.577 120.494 119.914 0.005 0.000 2.358 58 V HA -0.226 3.895 4.120 0.001 0.000 0.246 58 V C 2.241 178.362 176.094 0.046 0.000 1.047 58 V CA 1.691 64.011 62.300 0.033 0.000 1.035 58 V CB -0.296 31.559 31.823 0.054 0.000 0.658 58 V HN 0.201 nan 8.190 nan 0.000 0.452 59 S N -0.146 115.585 115.700 0.051 0.000 2.370 59 S HA -0.240 4.230 4.470 0.001 0.000 0.226 59 S C 2.364 176.990 174.600 0.042 0.000 1.033 59 S CA 2.057 60.299 58.200 0.069 0.000 1.011 59 S CB -0.452 62.794 63.200 0.077 0.000 0.852 59 S HN 0.742 nan 8.310 nan 0.000 0.457 60 K N 1.086 121.491 120.400 0.009 0.000 2.057 60 K HA -0.032 4.289 4.320 0.001 0.000 0.206 60 K C 1.911 178.474 176.600 -0.061 0.000 1.050 60 K CA 1.690 57.967 56.287 -0.017 0.000 0.935 60 K CB -1.036 31.448 32.500 -0.028 0.000 0.715 60 K HN 0.487 nan 8.250 nan 0.000 0.439 61 Q N -0.468 119.280 119.800 -0.087 0.000 2.050 61 Q HA -0.008 4.332 4.340 0.001 0.000 0.202 61 Q C 2.242 178.097 176.000 -0.241 0.000 0.980 61 Q CA 1.721 57.388 55.803 -0.226 0.000 0.840 61 Q CB -0.298 28.341 28.738 -0.164 0.000 0.898 61 Q HN 0.642 nan 8.270 nan 0.000 0.424 62 I N 0.382 120.967 120.570 0.025 0.000 2.208 62 I HA -0.316 3.855 4.170 0.001 0.000 0.245 62 I C 2.089 178.291 176.117 0.142 0.000 1.097 62 I CA 1.334 62.754 61.300 0.199 0.000 1.363 62 I CB -0.167 37.924 38.000 0.153 0.000 1.051 62 I HN 0.285 nan 8.210 nan 0.000 0.413 63 E N 0.598 120.831 120.200 0.054 0.000 2.047 63 E HA -0.189 4.162 4.350 0.001 0.000 0.191 63 E C 2.311 178.922 176.600 0.019 0.000 0.987 63 E CA 1.184 57.612 56.400 0.046 0.000 0.799 63 E CB -0.161 29.561 29.700 0.037 0.000 0.752 63 E HN 0.494 nan 8.360 nan 0.000 0.449 64 A N 0.116 122.896 122.820 -0.067 0.000 2.024 64 A HA -0.201 4.119 4.320 0.001 0.000 0.220 64 A C 1.586 179.152 177.584 -0.029 0.000 1.164 64 A CA 1.278 53.257 52.037 -0.097 0.000 0.643 64 A CB -0.555 18.318 19.000 -0.213 0.000 0.806 64 A HN 0.298 nan 8.150 nan 0.000 0.451 65 Y N -1.461 118.844 120.300 0.008 0.000 2.420 65 Y HA 0.290 4.840 4.550 0.000 0.000 0.292 65 Y C 2.093 177.993 175.900 -0.000 0.000 1.119 65 Y CA 0.317 58.420 58.100 0.004 0.000 1.229 65 Y CB -0.130 38.332 38.460 0.002 0.000 1.026 65 Y HN 0.470 nan 8.280 nan 0.000 0.554 66 G N -1.169 107.733 108.800 0.170 0.000 2.175 66 G HA2 -0.136 3.824 3.960 0.001 0.000 0.182 66 G HA3 -0.136 3.824 3.960 0.001 0.000 0.182 66 G C 0.660 175.597 174.900 0.062 0.000 1.003 66 G CA -0.174 44.980 45.100 0.091 0.000 0.666 66 G HN 0.702 nan 8.290 nan 0.000 0.506 67 G N -0.908 107.944 108.800 0.086 0.000 2.535 67 G HA2 0.621 4.582 3.960 0.001 0.000 0.303 67 G HA3 0.621 4.582 3.960 0.001 0.000 0.303 67 G C -0.296 174.627 174.900 0.038 0.000 1.237 67 G CA -0.346 44.773 45.100 0.031 0.000 0.986 67 G HN 0.384 nan 8.290 nan 0.000 0.494 68 Q N -1.289 118.510 119.800 -0.001 0.000 2.377 68 Q HA 0.623 4.964 4.340 0.001 0.000 0.271 68 Q C -0.774 175.317 176.000 0.153 0.000 1.077 68 Q CA -0.752 55.100 55.803 0.082 0.000 0.820 68 Q CB 2.411 31.197 28.738 0.080 0.000 1.347 68 Q HN 0.741 nan 8.270 nan 0.000 0.444 69 A N 2.545 125.525 122.820 0.268 0.000 2.520 69 A HA 0.758 5.079 4.320 0.001 0.000 0.298 69 A C -1.420 176.346 177.584 0.303 0.000 1.051 69 A CA -0.511 51.708 52.037 0.303 0.000 0.690 69 A CB 1.176 20.286 19.000 0.182 0.000 1.281 69 A HN 0.677 nan 8.150 nan 0.000 0.402 70 I N 1.715 122.471 120.570 0.310 0.000 2.499 70 I HA 0.345 4.515 4.170 0.001 0.000 0.288 70 I C -0.138 176.095 176.117 0.193 0.000 1.048 70 I CA -0.414 60.985 61.300 0.165 0.000 1.062 70 I CB 2.524 40.516 38.000 -0.012 0.000 1.238 70 I HN 0.615 nan 8.210 nan 0.000 0.426 71 T N 5.518 120.185 114.554 0.187 0.000 2.909 71 T HA 0.459 4.809 4.350 0.001 0.000 0.289 71 T C -0.889 173.997 174.700 0.310 0.000 1.005 71 T CA -0.075 62.184 62.100 0.266 0.000 1.084 71 T CB 0.957 69.974 68.868 0.249 0.000 0.975 71 T HN 0.343 nan 8.240 nan 0.000 0.509 72 F N 1.432 121.455 119.950 0.122 0.000 2.730 72 F HA 0.539 5.066 4.527 0.000 0.000 0.335 72 F C 0.014 175.541 175.800 -0.456 0.000 1.212 72 F CA -0.705 57.249 58.000 -0.076 0.000 1.016 72 F CB 1.082 40.040 39.000 -0.070 0.000 1.290 72 F HN 0.663 nan 8.300 nan 0.000 0.495 73 G N 3.105 111.128 108.800 -1.295 0.000 2.333 73 G HA2 0.554 4.515 3.960 0.001 0.000 0.290 73 G HA3 0.554 4.515 3.960 0.001 0.000 0.290 73 G C -0.407 173.819 174.900 -1.123 0.000 1.150 73 G CA -0.173 43.967 45.100 -1.600 0.000 0.895 73 G HN 1.138 nan 8.290 nan 0.000 0.444 74 G N 1.240 109.662 108.800 -0.631 0.000 2.702 74 G HA2 0.408 4.368 3.960 0.001 0.000 0.296 74 G HA3 0.408 4.368 3.960 0.001 0.000 0.296 74 G C -1.834 173.014 174.900 -0.086 0.000 1.463 74 G CA -0.729 44.224 45.100 -0.245 0.000 0.890 74 G HN 0.491 nan 8.290 nan 0.000 0.534 75 D N 1.467 121.843 120.400 -0.040 0.000 2.347 75 D HA 0.215 4.856 4.640 0.001 0.000 0.235 75 D C 1.721 178.028 176.300 0.011 0.000 1.149 75 D CA -0.334 53.657 54.000 -0.015 0.000 0.850 75 D CB 1.595 42.385 40.800 -0.017 0.000 1.061 75 D HN 0.534 nan 8.370 nan 0.000 0.487 76 V N 2.237 122.160 119.914 0.014 0.000 3.444 76 V HA -0.053 4.068 4.120 0.001 0.000 0.271 76 V C 1.350 177.440 176.094 -0.005 0.000 1.188 76 V CA 1.382 63.687 62.300 0.009 0.000 1.168 76 V CB -0.970 30.859 31.823 0.010 0.000 0.810 76 V HN 0.489 nan 8.190 nan 0.000 0.500 77 S N -0.927 114.771 115.700 -0.003 0.000 2.575 77 S HA 0.282 4.752 4.470 0.001 0.000 0.215 77 S C 0.564 175.163 174.600 -0.000 0.000 0.966 77 S CA -0.350 57.847 58.200 -0.005 0.000 0.911 77 S CB -0.318 62.879 63.200 -0.004 0.000 0.780 77 S HN 0.707 nan 8.310 nan 0.000 0.514 78 K N 1.528 121.928 120.400 -0.000 0.000 2.274 78 K HA 0.363 4.683 4.320 0.001 0.000 0.262 78 K C 0.528 177.125 176.600 -0.006 0.000 0.961 78 K CA -0.501 55.787 56.287 0.002 0.000 0.833 78 K CB 1.558 34.061 32.500 0.005 0.000 1.102 78 K HN 0.008 nan 8.250 nan 0.000 0.436 79 E N 2.196 122.390 120.200 -0.010 0.000 2.070 79 E HA -0.287 4.063 4.350 0.001 0.000 0.197 79 E C 1.732 178.320 176.600 -0.019 0.000 1.004 79 E CA 1.780 58.164 56.400 -0.027 0.000 0.805 79 E CB 0.056 29.740 29.700 -0.027 0.000 0.744 79 E HN 0.770 nan 8.360 nan 0.000 0.451 80 A N 1.639 124.457 122.820 -0.002 0.000 1.873 80 A HA -0.254 4.066 4.320 0.001 0.000 0.218 80 A C 1.768 179.368 177.584 0.028 0.000 1.193 80 A CA 2.219 54.261 52.037 0.008 0.000 0.629 80 A CB -0.635 18.373 19.000 0.012 0.000 0.826 80 A HN 0.185 nan 8.150 nan 0.000 0.447 81 D N -0.604 119.823 120.400 0.045 0.000 2.178 81 D HA -0.078 4.562 4.640 0.001 0.000 0.201 81 D C 1.918 178.274 176.300 0.093 0.000 0.980 81 D CA 1.222 55.291 54.000 0.116 0.000 0.842 81 D CB -0.352 40.505 40.800 0.095 0.000 0.948 81 D HN 0.230 nan 8.370 nan 0.000 0.472 82 V N 0.895 120.815 119.914 0.009 0.000 2.358 82 V HA -0.187 3.934 4.120 0.001 0.000 0.246 82 V C 2.168 178.204 176.094 -0.097 0.000 1.047 82 V CA 1.544 63.813 62.300 -0.051 0.000 1.035 82 V CB -0.393 31.389 31.823 -0.068 0.000 0.658 82 V HN 0.214 nan 8.190 nan 0.000 0.452 83 E N 0.317 120.474 120.200 -0.071 0.000 2.150 83 E HA -0.160 4.190 4.350 0.001 0.000 0.193 83 E C 2.299 178.838 176.600 -0.102 0.000 0.985 83 E CA 1.205 57.557 56.400 -0.080 0.000 0.814 83 E CB -0.269 29.399 29.700 -0.053 0.000 0.752 83 E HN 0.606 nan 8.360 nan 0.000 0.466 84 A N 1.589 124.363 122.820 -0.076 0.000 1.873 84 A HA -0.173 4.148 4.320 0.001 0.000 0.215 84 A C 2.156 179.495 177.584 -0.409 0.000 1.186 84 A CA 1.324 53.311 52.037 -0.082 0.000 0.616 84 A CB -0.497 18.592 19.000 0.147 0.000 0.823 84 A HN 0.246 nan 8.150 nan 0.000 0.442 85 M N -1.113 118.076 119.600 -0.685 0.000 2.108 85 M HA -0.188 4.293 4.480 0.001 0.000 0.261 85 M C 1.899 177.848 176.300 -0.585 0.000 1.066 85 M CA 1.927 56.502 55.300 -1.208 0.000 1.107 85 M CB -0.240 31.885 32.600 -0.791 0.000 1.356 85 M HN 0.314 nan 8.290 nan 0.000 0.406 86 M N 0.321 119.727 119.600 -0.324 0.000 2.086 86 M HA -0.188 4.293 4.480 0.001 0.000 0.261 86 M C 2.127 178.322 176.300 -0.176 0.000 1.067 86 M CA 1.696 56.880 55.300 -0.193 0.000 1.116 86 M CB -1.568 30.956 32.600 -0.127 0.000 1.348 86 M HN 0.359 nan 8.290 nan 0.000 0.407 87 K N 0.120 120.413 120.400 -0.179 0.000 2.044 87 K HA -0.209 4.112 4.320 0.001 0.000 0.210 87 K C 2.064 178.567 176.600 -0.161 0.000 1.049 87 K CA 2.233 58.439 56.287 -0.135 0.000 0.927 87 K CB -0.278 32.160 32.500 -0.102 0.000 0.713 87 K HN 0.419 nan 8.250 nan 0.000 0.443 88 T N -0.739 113.676 114.554 -0.233 0.000 2.759 88 T HA -0.121 4.229 4.350 0.001 0.000 0.269 88 T C 1.837 176.375 174.700 -0.270 0.000 1.042 88 T CA 1.565 63.529 62.100 -0.227 0.000 1.140 88 T CB -0.237 68.524 68.868 -0.180 0.000 0.864 88 T HN 0.341 nan 8.240 nan 0.000 0.455 89 A N 0.788 123.471 122.820 -0.228 0.000 1.897 89 A HA 0.246 4.567 4.320 0.001 0.000 0.215 89 A C 2.432 179.966 177.584 -0.083 0.000 1.181 89 A CA 1.118 53.062 52.037 -0.156 0.000 0.620 89 A CB -0.656 18.378 19.000 0.058 0.000 0.821 89 A HN 0.616 nan 8.150 nan 0.000 0.443 90 I N -0.076 120.455 120.570 -0.065 0.000 2.394 90 I HA -0.200 3.970 4.170 0.001 0.000 0.251 90 I C 1.510 177.590 176.117 -0.063 0.000 1.136 90 I CA 1.239 62.522 61.300 -0.028 0.000 1.425 90 I CB -0.276 37.705 38.000 -0.032 0.000 1.079 90 I HN 0.265 nan 8.210 nan 0.000 0.425 91 D N 0.887 121.216 120.400 -0.118 0.000 2.149 91 D HA -0.073 4.567 4.640 0.001 0.000 0.201 91 D C 2.213 178.409 176.300 -0.173 0.000 0.972 91 D CA 1.307 55.235 54.000 -0.119 0.000 0.835 91 D CB -0.040 40.691 40.800 -0.116 0.000 0.966 91 D HN 0.303 nan 8.370 nan 0.000 0.476 92 A N 0.475 123.099 122.820 -0.326 0.000 1.854 92 A HA -0.040 4.280 4.320 0.001 0.000 0.214 92 A C 0.814 178.137 177.584 -0.435 0.000 1.192 92 A CA 0.799 52.493 52.037 -0.572 0.000 0.611 92 A CB -0.194 18.110 19.000 -1.160 0.000 0.832 92 A HN 0.133 nan 8.150 nan 0.000 0.442 93 W N -2.732 118.561 121.300 -0.011 0.000 2.869 93 W HA 0.556 5.216 4.660 0.001 0.000 0.345 93 W C 1.167 177.677 176.519 -0.016 0.000 1.191 93 W CA -0.426 56.912 57.345 -0.011 0.000 1.104 93 W CB 0.513 29.966 29.460 -0.011 0.000 1.471 93 W HN 0.188 nan 8.180 nan 0.000 0.612 94 G N -0.258 108.665 108.800 0.205 0.000 2.880 94 G HA2 0.205 4.165 3.960 0.001 0.000 0.209 94 G HA3 0.205 4.165 3.960 0.001 0.000 0.209 94 G C 0.282 175.229 174.900 0.079 0.000 1.157 94 G CA 1.046 46.207 45.100 0.102 0.000 0.779 94 G HN 0.373 nan 8.290 nan 0.000 0.539 95 T N -1.177 113.442 114.554 0.108 0.000 2.661 95 T HA 0.534 4.885 4.350 0.001 0.000 0.305 95 T C -2.061 172.692 174.700 0.087 0.000 1.535 95 T CA -0.590 61.551 62.100 0.068 0.000 1.000 95 T CB 0.813 69.704 68.868 0.038 0.000 1.811 95 T HN -0.045 nan 8.240 nan 0.000 0.471 96 I N 1.954 122.551 120.570 0.045 0.000 2.534 96 I HA 0.399 4.570 4.170 0.001 0.000 0.288 96 I C -0.102 176.017 176.117 0.004 0.000 1.077 96 I CA -0.703 60.619 61.300 0.036 0.000 1.051 96 I CB 2.282 40.299 38.000 0.027 0.000 1.234 96 I HN 0.651 nan 8.210 nan 0.000 0.425 97 D N 3.834 124.225 120.400 -0.014 0.000 2.394 97 D HA 0.161 4.801 4.640 0.001 0.000 0.226 97 D C 0.182 176.461 176.300 -0.036 0.000 0.990 97 D CA 1.188 55.169 54.000 -0.032 0.000 0.902 97 D CB 1.212 41.981 40.800 -0.051 0.000 1.038 97 D HN 0.148 nan 8.370 nan 0.000 0.499 98 V N 1.290 121.183 119.914 -0.035 0.000 2.789 98 V HA 0.420 4.541 4.120 0.001 0.000 0.311 98 V C -0.405 175.679 176.094 -0.018 0.000 1.073 98 V CA -0.835 61.444 62.300 -0.034 0.000 0.921 98 V CB 3.029 34.824 31.823 -0.048 0.000 1.009 98 V HN -0.246 nan 8.190 nan 0.000 0.426 99 V N 4.222 124.127 119.914 -0.014 0.000 2.531 99 V HA 0.516 4.636 4.120 0.001 0.000 0.301 99 V C -0.619 175.477 176.094 0.002 0.000 1.034 99 V CA -0.559 61.740 62.300 -0.002 0.000 0.865 99 V CB 2.211 34.033 31.823 -0.001 0.000 0.995 99 V HN 0.623 nan 8.190 nan 0.000 0.424 100 V N 4.751 124.671 119.914 0.010 0.000 2.350 100 V HA 0.409 4.529 4.120 0.001 0.000 0.285 100 V C -0.005 176.104 176.094 0.026 0.000 1.014 100 V CA -0.793 61.516 62.300 0.016 0.000 0.831 100 V CB 1.556 33.388 31.823 0.016 0.000 1.000 100 V HN 0.811 nan 8.190 nan 0.000 0.433 101 N N 3.957 122.675 118.700 0.031 0.000 2.663 101 N HA 0.109 4.849 4.740 0.001 0.000 0.250 101 N C 0.775 176.306 175.510 0.034 0.000 1.129 101 N CA 0.115 53.185 53.050 0.033 0.000 0.995 101 N CB 0.778 39.290 38.487 0.042 0.000 1.324 101 N HN 0.789 nan 8.380 nan 0.000 0.512 102 N N 1.236 119.958 118.700 0.037 0.000 2.454 102 N HA 0.057 4.798 4.740 0.001 0.000 0.177 102 N C 0.262 175.798 175.510 0.044 0.000 1.049 102 N CA -0.193 52.883 53.050 0.042 0.000 0.887 102 N CB 0.279 38.794 38.487 0.047 0.000 1.095 102 N HN 0.372 nan 8.380 nan 0.000 0.446 103 A N -0.104 122.741 122.820 0.042 0.000 2.587 103 A HA 0.474 4.795 4.320 0.001 0.000 0.235 103 A C 0.599 178.206 177.584 0.039 0.000 1.044 103 A CA 0.828 52.891 52.037 0.042 0.000 0.754 103 A CB -0.615 18.407 19.000 0.037 0.000 0.968 103 A HN 0.494 nan 8.150 nan 0.000 0.509 104 G N 0.490 109.320 108.800 0.050 0.000 2.547 104 G HA2 0.602 4.562 3.960 0.001 0.000 0.291 104 G HA3 0.602 4.562 3.960 0.001 0.000 0.291 104 G C -0.869 174.074 174.900 0.073 0.000 1.471 104 G CA -0.091 45.048 45.100 0.064 0.000 0.798 104 G HN 1.654 nan 8.290 nan 0.000 0.504 105 I N -2.161 118.461 120.570 0.087 0.000 3.279 105 I HA 0.951 5.121 4.170 0.001 0.000 0.315 105 I C -0.258 175.894 176.117 0.058 0.000 1.187 105 I CA -1.152 60.177 61.300 0.049 0.000 0.953 105 I CB 2.373 40.387 38.000 0.023 0.000 1.279 105 I HN 0.734 nan 8.210 nan 0.000 0.465 106 T N -0.058 114.468 114.554 -0.047 0.000 2.907 106 T HA 0.668 5.018 4.350 0.001 0.000 0.292 106 T C -0.349 174.309 174.700 -0.071 0.000 1.043 106 T CA -0.878 61.145 62.100 -0.128 0.000 1.003 106 T CB 2.013 70.677 68.868 -0.341 0.000 1.084 106 T HN 0.678 nan 8.240 nan 0.000 0.483 107 R N 2.086 122.557 120.500 -0.047 0.000 2.687 107 R HA 0.297 4.638 4.340 0.001 0.000 0.264 107 R C -1.430 174.865 176.300 -0.009 0.000 1.715 107 R CA -0.624 55.465 56.100 -0.018 0.000 1.633 107 R CB 0.417 30.724 30.300 0.012 0.000 1.353 107 R HN 0.710 nan 8.270 nan 0.000 0.653 108 D N 1.046 121.422 120.400 -0.041 0.000 2.389 108 D HA 0.288 4.929 4.640 0.001 0.000 0.247 108 D C 0.368 176.668 176.300 0.000 0.000 1.128 108 D CA 0.954 54.936 54.000 -0.029 0.000 0.884 108 D CB 1.278 42.039 40.800 -0.065 0.000 1.194 108 D HN 0.208 nan 8.370 nan 0.000 0.441 109 T N 0.835 115.402 114.554 0.021 0.000 3.033 109 T HA 0.231 4.581 4.350 0.001 0.000 0.362 109 T C -0.940 173.783 174.700 0.039 0.000 1.723 109 T CA -0.791 61.325 62.100 0.027 0.000 1.110 109 T CB 0.140 69.029 68.868 0.034 0.000 1.515 109 T HN 0.221 nan 8.240 nan 0.000 0.484 110 L N 4.244 125.485 121.223 0.030 0.000 2.499 110 L HA 0.144 4.484 4.340 0.001 0.000 0.281 110 L C 1.906 178.801 176.870 0.041 0.000 1.234 110 L CA -0.460 54.400 54.840 0.033 0.000 0.839 110 L CB 0.239 42.311 42.059 0.023 0.000 1.104 110 L HN 0.725 nan 8.230 nan 0.000 0.500 111 L N 2.982 124.232 121.223 0.045 0.000 2.079 111 L HA -0.214 4.126 4.340 0.001 0.000 0.210 111 L C 1.957 178.838 176.870 0.018 0.000 1.081 111 L CA 1.807 56.673 54.840 0.042 0.000 0.752 111 L CB -0.452 41.627 42.059 0.035 0.000 0.896 111 L HN 0.586 nan 8.230 nan 0.000 0.433 112 I N -0.429 120.149 120.570 0.013 0.000 2.614 112 I HA -0.180 3.991 4.170 0.001 0.000 0.258 112 I C 2.039 178.158 176.117 0.004 0.000 1.189 112 I CA 1.263 62.565 61.300 0.003 0.000 1.462 112 I CB -0.333 37.669 38.000 0.004 0.000 1.092 112 I HN 0.285 nan 8.210 nan 0.000 0.442 113 R N -1.279 119.229 120.500 0.013 0.000 2.508 113 R HA 0.288 4.629 4.340 0.001 0.000 0.300 113 R C 0.549 176.863 176.300 0.023 0.000 0.970 113 R CA -0.230 55.879 56.100 0.014 0.000 1.102 113 R CB 0.171 30.480 30.300 0.015 0.000 1.246 113 R HN 0.198 nan 8.270 nan 0.000 0.539 114 M N 2.380 121.999 119.600 0.032 0.000 2.227 114 M HA 0.116 4.596 4.480 0.001 0.000 0.349 114 M C -0.527 175.801 176.300 0.047 0.000 1.443 114 M CA 0.409 55.742 55.300 0.055 0.000 1.110 114 M CB 0.509 33.163 32.600 0.091 0.000 1.773 114 M HN -0.134 nan 8.290 nan 0.000 0.463 115 K N 3.628 124.063 120.400 0.059 0.000 2.185 115 K HA 0.151 4.472 4.320 0.001 0.000 0.271 115 K C 0.708 177.359 176.600 0.085 0.000 1.013 115 K CA -0.663 55.655 56.287 0.052 0.000 0.943 115 K CB 0.906 33.434 32.500 0.045 0.000 0.998 115 K HN 0.595 nan 8.250 nan 0.000 0.468 116 K N 1.229 121.667 120.400 0.062 0.000 2.152 116 K HA -0.170 4.150 4.320 0.001 0.000 0.206 116 K C 1.861 178.555 176.600 0.158 0.000 1.048 116 K CA 2.024 58.367 56.287 0.093 0.000 0.933 116 K CB -0.051 32.473 32.500 0.040 0.000 0.721 116 K HN 0.730 nan 8.250 nan 0.000 0.447 117 S N 0.152 115.915 115.700 0.106 0.000 2.402 117 S HA -0.151 4.320 4.470 0.001 0.000 0.229 117 S C 1.826 176.488 174.600 0.105 0.000 1.021 117 S CA 0.798 59.054 58.200 0.094 0.000 0.974 117 S CB -0.129 63.105 63.200 0.058 0.000 0.800 117 S HN 0.355 nan 8.310 nan 0.000 0.484 118 Q N -0.409 119.461 119.800 0.117 0.000 2.172 118 Q HA -0.016 4.324 4.340 0.001 0.000 0.200 118 Q C 1.879 177.972 176.000 0.155 0.000 0.964 118 Q CA 1.211 57.080 55.803 0.109 0.000 0.855 118 Q CB -0.221 28.577 28.738 0.101 0.000 0.918 118 Q HN 0.832 nan 8.270 nan 0.000 0.444 119 W N 1.927 123.236 121.300 0.016 0.000 2.408 119 W HA -0.165 4.496 4.660 0.001 0.000 0.311 119 W C 0.748 177.277 176.519 0.016 0.000 1.190 119 W CA 1.372 58.728 57.345 0.018 0.000 1.321 119 W CB -0.085 29.382 29.460 0.012 0.000 1.143 119 W HN 0.140 nan 8.180 nan 0.000 0.501 120 D N 0.596 121.125 120.400 0.216 0.000 2.123 120 D HA -0.213 4.427 4.640 0.001 0.000 0.196 120 D C 1.940 178.223 176.300 -0.029 0.000 0.992 120 D CA 1.960 56.012 54.000 0.086 0.000 0.833 120 D CB -0.590 40.295 40.800 0.141 0.000 0.954 120 D HN 0.395 nan 8.370 nan 0.000 0.455 121 E N 0.105 120.303 120.200 -0.003 0.000 2.077 121 E HA -0.115 4.236 4.350 0.001 0.000 0.193 121 E C 2.272 178.838 176.600 -0.056 0.000 0.989 121 E CA 0.620 57.010 56.400 -0.017 0.000 0.800 121 E CB 0.092 29.795 29.700 0.005 0.000 0.746 121 E HN 0.080 nan 8.360 nan 0.000 0.452 122 V N 1.476 121.335 119.914 -0.092 0.000 2.427 122 V HA -0.218 3.903 4.120 0.001 0.000 0.248 122 V C 2.161 178.137 176.094 -0.196 0.000 1.051 122 V CA 1.086 63.320 62.300 -0.111 0.000 1.048 122 V CB -0.277 31.490 31.823 -0.093 0.000 0.666 122 V HN 0.283 nan 8.190 nan 0.000 0.456 123 I N 0.248 120.623 120.570 -0.325 0.000 2.252 123 I HA -0.156 4.014 4.170 0.001 0.000 0.245 123 I C 2.292 178.303 176.117 -0.177 0.000 1.102 123 I CA 1.497 62.594 61.300 -0.338 0.000 1.385 123 I CB -1.315 36.406 38.000 -0.465 0.000 1.064 123 I HN 0.332 nan 8.210 nan 0.000 0.414 124 D N 0.857 121.187 120.400 -0.116 0.000 2.104 124 D HA -0.174 4.466 4.640 0.001 0.000 0.194 124 D C 2.326 178.596 176.300 -0.050 0.000 0.994 124 D CA 1.018 54.984 54.000 -0.058 0.000 0.830 124 D CB -0.179 40.605 40.800 -0.026 0.000 0.959 124 D HN 0.236 nan 8.370 nan 0.000 0.452 125 L N 0.565 121.757 121.223 -0.052 0.000 2.022 125 L HA -0.100 4.240 4.340 0.001 0.000 0.204 125 L C 1.641 178.482 176.870 -0.049 0.000 1.076 125 L CA 1.079 55.898 54.840 -0.035 0.000 0.749 125 L CB -0.224 41.824 42.059 -0.018 0.000 0.903 125 L HN -0.079 nan 8.230 nan 0.000 0.439 126 N N -0.024 118.636 118.700 -0.066 0.000 2.289 126 N HA -0.176 4.565 4.740 0.001 0.000 0.184 126 N C 1.370 176.811 175.510 -0.115 0.000 1.016 126 N CA 1.213 54.212 53.050 -0.086 0.000 0.872 126 N CB -0.071 38.350 38.487 -0.110 0.000 0.973 126 N HN 0.260 nan 8.380 nan 0.000 0.433 127 L N -0.569 120.573 121.223 -0.135 0.000 2.590 127 L HA 0.206 4.546 4.340 0.001 0.000 0.181 127 L C 1.794 178.571 176.870 -0.156 0.000 1.134 127 L CA 1.237 55.982 54.840 -0.159 0.000 0.850 127 L CB -0.937 41.013 42.059 -0.181 0.000 1.172 127 L HN -0.085 nan 8.230 nan 0.000 0.498 128 T N -0.004 114.487 114.554 -0.106 0.000 2.759 128 T HA -0.097 4.254 4.350 0.001 0.000 0.269 128 T C 1.656 176.374 174.700 0.029 0.000 1.042 128 T CA 1.316 63.407 62.100 -0.014 0.000 1.140 128 T CB -0.920 67.953 68.868 0.008 0.000 0.864 128 T HN 0.557 nan 8.240 nan 0.000 0.455 129 G N 0.922 109.707 108.800 -0.025 0.000 2.422 129 G HA2 -0.164 3.797 3.960 0.001 0.000 0.218 129 G HA3 -0.164 3.797 3.960 0.001 0.000 0.218 129 G C 1.667 176.538 174.900 -0.049 0.000 1.146 129 G CA 0.718 45.800 45.100 -0.031 0.000 0.769 129 G HN 0.448 nan 8.290 nan 0.000 0.547 130 V N 0.522 120.399 119.914 -0.061 0.000 2.515 130 V HA -0.081 4.039 4.120 0.001 0.000 0.250 130 V C 2.283 178.332 176.094 -0.075 0.000 1.058 130 V CA 1.606 63.878 62.300 -0.046 0.000 1.064 130 V CB -0.535 31.267 31.823 -0.035 0.000 0.675 130 V HN 0.437 nan 8.190 nan 0.000 0.461 131 F N 0.735 120.450 119.950 -0.392 0.000 2.113 131 F HA -0.136 4.392 4.527 0.001 0.000 0.297 131 F C 1.944 177.685 175.800 -0.099 0.000 1.103 131 F CA 1.626 59.343 58.000 -0.472 0.000 1.248 131 F CB -0.521 38.157 39.000 -0.536 0.000 0.999 131 F HN 0.054 nan 8.300 nan 0.000 0.475 132 L N -0.347 120.589 121.223 -0.478 0.000 1.994 132 L HA -0.291 4.049 4.340 0.001 0.000 0.208 132 L C 2.736 179.426 176.870 -0.300 0.000 1.071 132 L CA 1.657 56.185 54.840 -0.521 0.000 0.745 132 L CB -1.256 40.654 42.059 -0.248 0.000 0.892 132 L HN 0.280 nan 8.230 nan 0.000 0.431 133 C N -0.718 118.489 119.300 -0.154 0.000 2.413 133 C HA -0.174 4.286 4.460 0.001 0.000 0.276 133 C C 2.975 177.935 174.990 -0.049 0.000 1.236 133 C CA 1.473 60.441 59.018 -0.083 0.000 1.735 133 C CB -0.987 26.731 27.740 -0.036 0.000 2.031 133 C HN 0.544 nan 8.230 nan 0.000 0.474 134 T N 0.081 114.644 114.554 0.016 0.000 2.746 134 T HA -0.252 4.098 4.350 0.001 0.000 0.267 134 T C 1.858 176.582 174.700 0.040 0.000 1.039 134 T CA 1.770 63.930 62.100 0.100 0.000 1.142 134 T CB -0.391 68.687 68.868 0.350 0.000 0.866 134 T HN 0.685 nan 8.240 nan 0.000 0.444 135 Q N 0.669 120.445 119.800 -0.041 0.000 2.050 135 Q HA -0.123 4.217 4.340 0.001 0.000 0.202 135 Q C 2.527 178.474 176.000 -0.088 0.000 0.980 135 Q CA 1.603 57.353 55.803 -0.088 0.000 0.840 135 Q CB -0.331 28.218 28.738 -0.315 0.000 0.898 135 Q HN 0.524 nan 8.270 nan 0.000 0.424 136 A N 0.901 123.646 122.820 -0.125 0.000 1.883 136 A HA -0.164 4.156 4.320 0.001 0.000 0.217 136 A C 2.322 179.871 177.584 -0.058 0.000 1.186 136 A CA 1.944 53.925 52.037 -0.093 0.000 0.624 136 A CB -1.150 17.786 19.000 -0.107 0.000 0.822 136 A HN 0.591 nan 8.150 nan 0.000 0.444 137 A N -1.236 121.557 122.820 -0.046 0.000 1.902 137 A HA -0.099 4.221 4.320 0.001 0.000 0.217 137 A C 2.295 179.867 177.584 -0.021 0.000 1.181 137 A CA 2.329 54.348 52.037 -0.029 0.000 0.623 137 A CB -1.288 17.701 19.000 -0.018 0.000 0.818 137 A HN 0.438 nan 8.150 nan 0.000 0.443 138 T N 0.132 114.676 114.554 -0.016 0.000 2.788 138 T HA -0.119 4.232 4.350 0.001 0.000 0.268 138 T C 1.849 176.541 174.700 -0.013 0.000 1.044 138 T CA 1.633 63.726 62.100 -0.012 0.000 1.139 138 T CB -0.191 68.676 68.868 -0.002 0.000 0.867 138 T HN 0.566 nan 8.240 nan 0.000 0.454 139 K N 0.564 120.954 120.400 -0.017 0.000 2.097 139 K HA 0.051 4.371 4.320 0.001 0.000 0.205 139 K C 2.165 178.756 176.600 -0.015 0.000 1.050 139 K CA 1.010 57.288 56.287 -0.015 0.000 0.938 139 K CB -0.276 32.212 32.500 -0.019 0.000 0.718 139 K HN 0.352 nan 8.250 nan 0.000 0.442 140 I N 0.942 121.500 120.570 -0.019 0.000 2.233 140 I HA -0.225 3.945 4.170 0.001 0.000 0.243 140 I C 2.440 178.550 176.117 -0.012 0.000 1.093 140 I CA 1.164 62.455 61.300 -0.016 0.000 1.380 140 I CB -0.118 37.871 38.000 -0.018 0.000 1.067 140 I HN 0.101 nan 8.210 nan 0.000 0.413 141 M N -0.457 119.135 119.600 -0.013 0.000 2.213 141 M HA -0.205 4.275 4.480 0.001 0.000 0.263 141 M C 2.354 178.647 176.300 -0.012 0.000 1.062 141 M CA 1.550 56.843 55.300 -0.013 0.000 1.105 141 M CB -0.238 32.353 32.600 -0.016 0.000 1.385 141 M HN 0.214 nan 8.290 nan 0.000 0.417 142 M N 0.444 120.037 119.600 -0.011 0.000 2.080 142 M HA -0.214 4.267 4.480 0.001 0.000 0.260 142 M C 2.744 179.040 176.300 -0.007 0.000 1.068 142 M CA 2.260 57.554 55.300 -0.009 0.000 1.109 142 M CB -1.220 31.376 32.600 -0.007 0.000 1.342 142 M HN 0.357 nan 8.290 nan 0.000 0.405 143 K N 1.002 121.397 120.400 -0.007 0.000 2.057 143 K HA -0.133 4.187 4.320 0.001 0.000 0.207 143 K C 2.162 178.759 176.600 -0.005 0.000 1.049 143 K CA 2.251 58.535 56.287 -0.005 0.000 0.931 143 K CB -1.556 30.941 32.500 -0.005 0.000 0.714 143 K HN 0.560 nan 8.250 nan 0.000 0.440 144 K N -0.902 119.495 120.400 -0.006 0.000 2.486 144 K HA 0.342 4.662 4.320 0.001 0.000 0.194 144 K C 1.631 178.226 176.600 -0.007 0.000 1.033 144 K CA 1.601 57.885 56.287 -0.006 0.000 1.004 144 K CB -1.127 31.369 32.500 -0.006 0.000 0.798 144 K HN 1.532 nan 8.250 nan 0.000 0.495 145 R N -1.634 118.862 120.500 -0.008 0.000 3.416 145 R HA 0.141 4.481 4.340 0.001 0.000 0.263 145 R C 0.473 176.766 176.300 -0.011 0.000 1.053 145 R CA 2.618 58.713 56.100 -0.009 0.000 0.705 145 R CB -3.023 27.274 30.300 -0.006 0.000 1.124 145 R HN 2.126 nan 8.270 nan 0.000 0.444 146 K N -1.822 118.570 120.400 -0.014 0.000 2.653 146 K HA 0.913 5.234 4.320 0.001 0.000 0.274 146 K C 0.377 176.964 176.600 -0.022 0.000 0.974 146 K CA 0.239 56.515 56.287 -0.018 0.000 0.868 146 K CB 0.357 32.846 32.500 -0.019 0.000 1.408 146 K HN 2.297 nan 8.250 nan 0.000 0.397 147 G N 0.819 109.602 108.800 -0.028 0.000 2.347 147 G HA2 0.521 4.481 3.960 0.001 0.000 0.303 147 G HA3 0.521 4.481 3.960 0.001 0.000 0.303 147 G C -1.747 173.129 174.900 -0.039 0.000 1.481 147 G CA -0.710 44.371 45.100 -0.032 0.000 0.914 147 G HN 0.743 nan 8.290 nan 0.000 0.638 148 R N -0.460 120.014 120.500 -0.043 0.000 2.574 148 R HA 0.650 4.991 4.340 0.001 0.000 0.288 148 R C -0.905 175.372 176.300 -0.039 0.000 1.004 148 R CA -0.805 55.264 56.100 -0.050 0.000 0.895 148 R CB 2.337 32.594 30.300 -0.070 0.000 1.191 148 R HN 0.444 nan 8.270 nan 0.000 0.444 149 I N 4.253 124.802 120.570 -0.034 0.000 2.436 149 I HA 0.451 4.621 4.170 0.001 0.000 0.289 149 I C -0.529 175.579 176.117 -0.014 0.000 1.010 149 I CA -0.680 60.610 61.300 -0.016 0.000 1.098 149 I CB 1.957 39.955 38.000 -0.002 0.000 1.266 149 I HN 0.423 nan 8.210 nan 0.000 0.434 150 I N 5.965 126.532 120.570 -0.006 0.000 2.410 150 I HA 0.336 4.506 4.170 0.001 0.000 0.286 150 I C -0.775 175.356 176.117 0.024 0.000 1.009 150 I CA -0.600 60.699 61.300 -0.003 0.000 1.111 150 I CB 1.377 39.364 38.000 -0.023 0.000 1.262 150 I HN 0.479 nan 8.210 nan 0.000 0.443 151 N N 7.051 125.777 118.700 0.043 0.000 2.419 151 N HA 0.431 5.171 4.740 0.001 0.000 0.277 151 N C -0.574 174.967 175.510 0.051 0.000 1.006 151 N CA -0.531 52.554 53.050 0.059 0.000 0.923 151 N CB 2.187 40.731 38.487 0.095 0.000 1.140 151 N HN 0.376 nan 8.380 nan 0.000 0.488 152 I N 1.888 122.484 120.570 0.043 0.000 2.337 152 I HA 0.261 4.432 4.170 0.001 0.000 0.291 152 I C 1.065 177.196 176.117 0.022 0.000 1.046 152 I CA -0.269 61.056 61.300 0.041 0.000 1.324 152 I CB -0.013 38.014 38.000 0.045 0.000 1.409 152 I HN 0.465 nan 8.210 nan 0.000 0.494 153 A N 5.373 128.205 122.820 0.021 0.000 3.804 153 A HA 0.824 5.145 4.320 0.001 0.000 0.174 153 A C 0.221 177.791 177.584 -0.024 0.000 1.510 153 A CA -0.184 51.837 52.037 -0.026 0.000 1.542 153 A CB 0.983 19.978 19.000 -0.010 0.000 1.611 153 A HN 0.622 nan 8.150 nan 0.000 0.626 154 S N -3.325 112.363 115.700 -0.021 0.000 2.586 154 S HA 0.276 4.746 4.470 0.001 0.000 0.277 154 S C 0.130 174.753 174.600 0.038 0.000 1.131 154 S CA 0.104 58.324 58.200 0.033 0.000 0.848 154 S CB 0.822 64.053 63.200 0.052 0.000 1.091 154 S HN 1.062 nan 8.310 nan 0.000 0.453 155 V N 3.423 123.381 119.914 0.073 0.000 2.594 155 V HA -0.089 4.031 4.120 0.001 0.000 0.253 155 V C 2.194 178.327 176.094 0.064 0.000 1.069 155 V CA 2.320 64.659 62.300 0.065 0.000 1.082 155 V CB -0.335 31.534 31.823 0.077 0.000 0.680 155 V HN 0.720 nan 8.190 nan 0.000 0.469 156 V N 0.481 120.450 119.914 0.092 0.000 2.490 156 V HA -0.160 3.961 4.120 0.001 0.000 0.250 156 V C 2.552 178.674 176.094 0.047 0.000 1.061 156 V CA 1.921 64.284 62.300 0.105 0.000 1.064 156 V CB -1.143 30.817 31.823 0.228 0.000 0.670 156 V HN 0.631 nan 8.190 nan 0.000 0.461 157 G N -0.719 108.075 108.800 -0.009 0.000 2.509 157 G HA2 -0.124 3.836 3.960 0.001 0.000 0.218 157 G HA3 -0.124 3.836 3.960 0.001 0.000 0.218 157 G C 1.468 176.369 174.900 0.002 0.000 1.124 157 G CA 0.609 45.689 45.100 -0.033 0.000 0.776 157 G HN 0.490 nan 8.290 nan 0.000 0.547 158 L N -0.141 121.092 121.223 0.016 0.000 2.269 158 L HA 0.330 4.671 4.340 0.001 0.000 0.200 158 L C 2.282 179.167 176.870 0.025 0.000 1.069 158 L CA 0.565 55.417 54.840 0.019 0.000 0.804 158 L CB 0.001 42.072 42.059 0.020 0.000 0.987 158 L HN 0.333 nan 8.230 nan 0.000 0.468 159 I N -2.585 118.006 120.570 0.035 0.000 4.009 159 I HA 0.466 4.637 4.170 0.001 0.000 0.331 159 I C 0.758 176.902 176.117 0.045 0.000 1.462 159 I CA -0.143 61.179 61.300 0.037 0.000 1.117 159 I CB -0.120 37.902 38.000 0.036 0.000 1.091 159 I HN 0.181 nan 8.210 nan 0.000 0.410 160 G N 2.786 111.617 108.800 0.052 0.000 2.894 160 G HA2 -0.307 3.654 3.960 0.001 0.000 0.247 160 G HA3 -0.307 3.654 3.960 0.001 0.000 0.247 160 G C -0.802 174.140 174.900 0.070 0.000 1.442 160 G CA 0.154 45.291 45.100 0.063 0.000 0.897 160 G HN 0.816 nan 8.290 nan 0.000 0.550 161 N N -1.641 117.104 118.700 0.074 0.000 2.827 161 N HA 0.291 5.031 4.740 0.001 0.000 0.248 161 N C -0.274 175.271 175.510 0.058 0.000 1.074 161 N CA -0.556 52.533 53.050 0.065 0.000 1.042 161 N CB 0.818 39.350 38.487 0.075 0.000 1.684 161 N HN 0.770 nan 8.380 nan 0.000 0.542 162 I N 2.345 122.941 120.570 0.044 0.000 2.752 162 I HA 0.151 4.322 4.170 0.001 0.000 0.289 162 I C 1.573 177.709 176.117 0.032 0.000 1.197 162 I CA 1.568 62.890 61.300 0.038 0.000 1.432 162 I CB 0.233 38.250 38.000 0.029 0.000 1.359 162 I HN 0.936 nan 8.210 nan 0.000 0.571 163 G N 4.723 113.545 108.800 0.038 0.000 2.176 163 G HA2 -0.258 3.702 3.960 0.001 0.000 0.253 163 G HA3 -0.258 3.702 3.960 0.001 0.000 0.253 163 G C 0.367 175.289 174.900 0.038 0.000 0.979 163 G CA -0.107 45.011 45.100 0.030 0.000 0.641 163 G HN 0.685 nan 8.290 nan 0.000 0.530 164 Q N -0.767 119.073 119.800 0.066 0.000 2.144 164 Q HA 0.621 4.961 4.340 0.001 0.000 0.305 164 Q C 1.802 177.893 176.000 0.152 0.000 0.876 164 Q CA 0.256 56.119 55.803 0.100 0.000 1.130 164 Q CB 0.992 29.792 28.738 0.103 0.000 1.267 164 Q HN 0.574 nan 8.270 nan 0.000 0.433 165 A N 1.744 124.661 122.820 0.161 0.000 1.940 165 A HA -0.270 4.050 4.320 0.001 0.000 0.219 165 A C 1.907 179.646 177.584 0.258 0.000 1.176 165 A CA 2.199 54.365 52.037 0.215 0.000 0.631 165 A CB -0.340 18.803 19.000 0.238 0.000 0.814 165 A HN 0.567 nan 8.150 nan 0.000 0.446 166 N N -1.183 117.648 118.700 0.218 0.000 2.106 166 N HA -0.205 4.535 4.740 0.001 0.000 0.188 166 N C 1.664 177.095 175.510 -0.131 0.000 1.029 166 N CA 1.914 54.922 53.050 -0.070 0.000 0.848 166 N CB -0.992 37.483 38.487 -0.021 0.000 1.007 166 N HN 0.526 nan 8.380 nan 0.000 0.423 167 Y N 1.082 121.314 120.300 -0.113 0.000 2.200 167 Y HA 0.069 4.620 4.550 0.001 0.000 0.290 167 Y C 2.601 178.457 175.900 -0.073 0.000 1.137 167 Y CA 1.671 59.711 58.100 -0.100 0.000 1.163 167 Y CB -0.586 37.841 38.460 -0.055 0.000 0.988 167 Y HN 0.191 nan 8.280 nan 0.000 0.518 168 A N 0.261 123.122 122.820 0.069 0.000 1.902 168 A HA -0.113 4.208 4.320 0.001 0.000 0.217 168 A C 2.412 179.965 177.584 -0.052 0.000 1.181 168 A CA 1.827 53.867 52.037 0.004 0.000 0.623 168 A CB -1.430 17.620 19.000 0.083 0.000 0.818 168 A HN 0.567 nan 8.150 nan 0.000 0.443 169 A N -0.158 122.637 122.820 -0.042 0.000 1.877 169 A HA 0.180 4.501 4.320 0.001 0.000 0.216 169 A C 2.511 180.009 177.584 -0.143 0.000 1.186 169 A CA 2.079 54.086 52.037 -0.049 0.000 0.620 169 A CB -1.007 17.980 19.000 -0.022 0.000 0.822 169 A HN 1.023 nan 8.150 nan 0.000 0.443 170 A N -0.455 122.215 122.820 -0.251 0.000 1.898 170 A HA -0.103 4.218 4.320 0.001 0.000 0.216 170 A C 2.081 179.532 177.584 -0.222 0.000 1.181 170 A CA 1.712 53.596 52.037 -0.256 0.000 0.620 170 A CB -0.311 18.511 19.000 -0.296 0.000 0.819 170 A HN 0.330 nan 8.150 nan 0.000 0.442 171 K N 0.049 120.271 120.400 -0.296 0.000 2.097 171 K HA 0.019 4.339 4.320 0.001 0.000 0.205 171 K C 2.217 178.743 176.600 -0.123 0.000 1.050 171 K CA 1.307 57.438 56.287 -0.260 0.000 0.938 171 K CB -0.836 31.424 32.500 -0.400 0.000 0.718 171 K HN 0.441 nan 8.250 nan 0.000 0.442 172 A N 1.044 123.809 122.820 -0.092 0.000 1.930 172 A HA -0.046 4.274 4.320 0.001 0.000 0.217 172 A C 2.481 180.058 177.584 -0.011 0.000 1.175 172 A CA 1.932 53.950 52.037 -0.032 0.000 0.627 172 A CB -1.052 17.941 19.000 -0.012 0.000 0.815 172 A HN 0.364 nan 8.150 nan 0.000 0.443 173 G N -0.521 108.261 108.800 -0.029 0.000 2.422 173 G HA2 -0.125 3.836 3.960 0.001 0.000 0.218 173 G HA3 -0.125 3.836 3.960 0.001 0.000 0.218 173 G C 1.479 176.407 174.900 0.046 0.000 1.146 173 G CA 1.193 46.292 45.100 -0.003 0.000 0.769 173 G HN 0.310 nan 8.290 nan 0.000 0.547 174 V N 1.030 120.954 119.914 0.017 0.000 2.407 174 V HA -0.164 3.956 4.120 0.001 0.000 0.248 174 V C 2.776 178.959 176.094 0.148 0.000 1.055 174 V CA 1.540 63.895 62.300 0.092 0.000 1.049 174 V CB -0.313 31.526 31.823 0.027 0.000 0.662 174 V HN 0.419 nan 8.190 nan 0.000 0.455 175 I N 0.510 121.126 120.570 0.077 0.000 2.202 175 I HA -0.143 4.027 4.170 0.001 0.000 0.242 175 I C 2.619 178.777 176.117 0.068 0.000 1.091 175 I CA 1.755 63.094 61.300 0.065 0.000 1.368 175 I CB -0.967 37.055 38.000 0.036 0.000 1.058 175 I HN 0.387 nan 8.210 nan 0.000 0.410 176 G N 0.533 109.377 108.800 0.074 0.000 2.422 176 G HA2 -0.304 3.656 3.960 0.001 0.000 0.218 176 G HA3 -0.304 3.656 3.960 0.001 0.000 0.218 176 G C 1.608 176.561 174.900 0.090 0.000 1.146 176 G CA 0.517 45.656 45.100 0.065 0.000 0.769 176 G HN 0.332 nan 8.290 nan 0.000 0.547 177 F N 2.416 122.365 119.950 -0.002 0.000 2.102 177 F HA -0.064 4.464 4.527 0.000 0.000 0.298 177 F C 2.833 178.646 175.800 0.021 0.000 1.105 177 F CA 1.799 59.804 58.000 0.009 0.000 1.239 177 F CB -0.438 38.572 39.000 0.016 0.000 0.991 177 F HN 0.147 nan 8.300 nan 0.000 0.474 178 S N 0.534 116.198 115.700 -0.061 0.000 2.400 178 S HA -0.218 4.253 4.470 0.001 0.000 0.232 178 S C 1.893 176.391 174.600 -0.170 0.000 1.025 178 S CA 1.532 59.637 58.200 -0.159 0.000 0.993 178 S CB -0.398 62.813 63.200 0.019 0.000 0.808 178 S HN 0.429 nan 8.310 nan 0.000 0.478 179 K N 0.581 120.921 120.400 -0.099 0.000 2.057 179 K HA -0.033 4.288 4.320 0.001 0.000 0.206 179 K C 2.271 178.804 176.600 -0.112 0.000 1.050 179 K CA 1.511 57.751 56.287 -0.078 0.000 0.935 179 K CB -0.395 32.083 32.500 -0.037 0.000 0.715 179 K HN 0.282 nan 8.250 nan 0.000 0.439 180 T N 1.059 115.523 114.554 -0.149 0.000 2.812 180 T HA -0.079 4.272 4.350 0.001 0.000 0.264 180 T C 2.005 176.585 174.700 -0.201 0.000 1.042 180 T CA 1.178 63.192 62.100 -0.144 0.000 1.140 180 T CB -0.184 68.613 68.868 -0.119 0.000 0.870 180 T HN 0.292 nan 8.240 nan 0.000 0.445 181 A N 1.615 124.218 122.820 -0.362 0.000 1.908 181 A HA 0.079 4.399 4.320 0.001 0.000 0.218 181 A C 2.636 180.108 177.584 -0.187 0.000 1.181 181 A CA 1.917 53.745 52.037 -0.347 0.000 0.627 181 A CB -1.120 17.552 19.000 -0.546 0.000 0.818 181 A HN 0.507 nan 8.150 nan 0.000 0.445 182 A N -0.117 122.609 122.820 -0.157 0.000 1.877 182 A HA -0.185 4.135 4.320 0.001 0.000 0.216 182 A C 2.256 179.792 177.584 -0.081 0.000 1.186 182 A CA 1.565 53.543 52.037 -0.098 0.000 0.620 182 A CB -0.496 18.458 19.000 -0.076 0.000 0.822 182 A HN 0.573 nan 8.150 nan 0.000 0.443 183 R N -0.314 120.138 120.500 -0.080 0.000 2.073 183 R HA -0.138 4.203 4.340 0.001 0.000 0.234 183 R C 2.089 178.358 176.300 -0.052 0.000 1.134 183 R CA 1.601 57.665 56.100 -0.060 0.000 0.952 183 R CB -0.423 29.845 30.300 -0.053 0.000 0.850 183 R HN 0.671 nan 8.270 nan 0.000 0.433 184 E N -0.344 119.820 120.200 -0.060 0.000 2.150 184 E HA -0.108 4.242 4.350 0.001 0.000 0.193 184 E C 1.925 178.502 176.600 -0.039 0.000 0.985 184 E CA 1.075 57.449 56.400 -0.044 0.000 0.814 184 E CB -0.047 29.627 29.700 -0.043 0.000 0.752 184 E HN 0.492 nan 8.360 nan 0.000 0.466 185 G N 0.637 109.407 108.800 -0.050 0.000 2.777 185 G HA2 0.049 4.009 3.960 0.001 0.000 0.211 185 G HA3 0.049 4.009 3.960 0.001 0.000 0.211 185 G C 1.591 176.470 174.900 -0.035 0.000 1.149 185 G CA 0.449 45.525 45.100 -0.040 0.000 0.785 185 G HN 0.269 nan 8.290 nan 0.000 0.536 186 A N 1.050 123.847 122.820 -0.039 0.000 1.917 186 A HA -0.111 4.209 4.320 0.001 0.000 0.219 186 A C 2.612 180.182 177.584 -0.022 0.000 1.182 186 A CA 2.357 54.373 52.037 -0.035 0.000 0.633 186 A CB -0.799 18.177 19.000 -0.039 0.000 0.819 186 A HN 0.307 nan 8.150 nan 0.000 0.448 187 S N -0.908 114.781 115.700 -0.019 0.000 2.370 187 S HA -0.121 4.349 4.470 0.001 0.000 0.226 187 S C 1.670 176.265 174.600 -0.009 0.000 1.033 187 S CA 1.164 59.357 58.200 -0.011 0.000 1.011 187 S CB -0.218 62.976 63.200 -0.010 0.000 0.852 187 S HN 0.524 nan 8.310 nan 0.000 0.457 188 R N 1.298 121.791 120.500 -0.012 0.000 2.480 188 R HA 0.252 4.592 4.340 0.001 0.000 0.277 188 R C 0.272 176.565 176.300 -0.012 0.000 1.008 188 R CA -0.110 55.983 56.100 -0.011 0.000 1.090 188 R CB -1.448 28.846 30.300 -0.011 0.000 1.234 188 R HN 0.522 nan 8.270 nan 0.000 0.549 189 N N 0.795 119.488 118.700 -0.012 0.000 2.776 189 N HA -0.183 4.557 4.740 0.001 0.000 0.249 189 N C -0.946 174.552 175.510 -0.020 0.000 1.111 189 N CA 0.209 53.252 53.050 -0.012 0.000 0.711 189 N CB -0.581 37.902 38.487 -0.006 0.000 1.065 189 N HN 0.236 nan 8.380 nan 0.000 0.556 190 I N 1.414 121.968 120.570 -0.027 0.000 2.330 190 I HA 0.223 4.393 4.170 0.001 0.000 0.289 190 I C 0.174 176.266 176.117 -0.041 0.000 1.001 190 I CA -0.591 60.690 61.300 -0.033 0.000 1.193 190 I CB 1.179 39.160 38.000 -0.032 0.000 1.345 190 I HN 0.040 nan 8.210 nan 0.000 0.461 191 N N 6.059 124.732 118.700 -0.045 0.000 2.499 191 N HA 0.403 5.143 4.740 0.001 0.000 0.281 191 N C -0.922 174.558 175.510 -0.049 0.000 1.098 191 N CA -0.291 52.728 53.050 -0.051 0.000 0.979 191 N CB 2.621 41.073 38.487 -0.059 0.000 1.121 191 N HN 0.211 nan 8.380 nan 0.000 0.466 192 V N 2.770 122.657 119.914 -0.046 0.000 2.482 192 V HA 0.387 4.507 4.120 0.001 0.000 0.295 192 V C -0.391 175.693 176.094 -0.017 0.000 1.026 192 V CA -0.876 61.401 62.300 -0.039 0.000 0.856 192 V CB 1.546 33.331 31.823 -0.064 0.000 1.001 192 V HN 0.663 nan 8.190 nan 0.000 0.424 193 N N 2.364 121.062 118.700 -0.004 0.000 2.509 193 N HA 0.774 5.514 4.740 0.001 0.000 0.280 193 N C -1.413 174.132 175.510 0.057 0.000 1.306 193 N CA -0.449 52.625 53.050 0.040 0.000 0.782 193 N CB 2.791 41.277 38.487 -0.002 0.000 1.493 193 N HN 0.343 nan 8.380 nan 0.000 0.498 194 V N 0.869 120.856 119.914 0.121 0.000 2.735 194 V HA 0.502 4.623 4.120 0.001 0.000 0.310 194 V C -0.359 175.828 176.094 0.156 0.000 1.061 194 V CA -0.751 61.616 62.300 0.113 0.000 0.913 194 V CB 2.273 34.159 31.823 0.105 0.000 1.005 194 V HN 0.331 nan 8.190 nan 0.000 0.428 195 V N 2.367 122.347 119.914 0.111 0.000 2.495 195 V HA 0.387 4.507 4.120 0.001 0.000 0.298 195 V C -0.485 175.672 176.094 0.105 0.000 1.031 195 V CA -0.392 61.984 62.300 0.128 0.000 0.871 195 V CB 1.743 33.617 31.823 0.084 0.000 0.988 195 V HN 1.016 nan 8.190 nan 0.000 0.432 196 C N 7.332 126.701 119.300 0.115 0.000 2.294 196 C HA 0.516 4.976 4.460 0.001 0.000 0.319 196 C C -2.440 172.605 174.990 0.091 0.000 1.164 196 C CA -1.344 57.726 59.018 0.086 0.000 1.497 196 C CB 0.453 28.236 27.740 0.071 0.000 2.061 196 C HN 0.615 nan 8.230 nan 0.000 0.438 197 P HA 0.411 nan 4.420 nan 0.000 0.282 197 P C 0.334 177.700 177.300 0.110 0.000 1.259 197 P CA 0.296 63.456 63.100 0.100 0.000 0.826 197 P CB 0.969 32.729 31.700 0.101 0.000 1.064 198 G N 0.807 109.679 108.800 0.119 0.000 2.829 198 G HA2 0.235 4.195 3.960 0.001 0.000 0.173 198 G HA3 0.235 4.195 3.960 0.001 0.000 0.173 198 G C -0.907 174.115 174.900 0.204 0.000 1.476 198 G CA -0.230 44.956 45.100 0.142 0.000 1.072 198 G HN 0.415 nan 8.290 nan 0.000 0.577 199 F N 0.853 120.827 119.950 0.039 0.000 2.502 199 F HA 0.536 5.064 4.527 0.001 0.000 0.371 199 F C -0.367 175.451 175.800 0.029 0.000 1.083 199 F CA -1.646 56.372 58.000 0.031 0.000 1.174 199 F CB -0.200 38.813 39.000 0.021 0.000 1.096 199 F HN -0.024 nan 8.300 nan 0.000 0.545 200 I N 5.487 126.343 120.570 0.476 0.000 2.509 200 I HA 0.443 4.613 4.170 0.001 0.000 0.293 200 I C -0.209 176.111 176.117 0.338 0.000 1.020 200 I CA -0.767 60.735 61.300 0.336 0.000 1.088 200 I CB 1.821 39.921 38.000 0.168 0.000 1.267 200 I HN 0.732 nan 8.210 nan 0.000 0.430 201 A N 4.975 127.983 122.820 0.313 0.000 2.444 201 A HA 0.611 4.931 4.320 0.001 0.000 0.273 201 A C 0.247 177.908 177.584 0.128 0.000 1.136 201 A CA 0.414 52.607 52.037 0.260 0.000 0.799 201 A CB -0.339 18.775 19.000 0.189 0.000 1.081 201 A HN 0.827 nan 8.150 nan 0.000 0.509 202 S N 1.024 116.771 115.700 0.079 0.000 2.703 202 S HA 0.400 4.871 4.470 0.001 0.000 0.273 202 S C -0.070 174.536 174.600 0.010 0.000 1.178 202 S CA -0.285 57.939 58.200 0.040 0.000 0.838 202 S CB 0.470 63.690 63.200 0.033 0.000 1.178 202 S HN 0.361 nan 8.310 nan 0.000 0.494 203 D N 0.481 120.884 120.400 0.005 0.000 2.178 203 D HA -0.041 4.599 4.640 0.001 0.000 0.202 203 D C 1.683 177.961 176.300 -0.036 0.000 0.974 203 D CA 1.360 55.355 54.000 -0.008 0.000 0.841 203 D CB -0.297 40.502 40.800 -0.000 0.000 0.953 203 D HN 0.568 nan 8.370 nan 0.000 0.478 204 M N -0.071 119.501 119.600 -0.047 0.000 2.159 204 M HA -0.151 4.329 4.480 0.001 0.000 0.263 204 M C 1.921 178.135 176.300 -0.144 0.000 1.063 204 M CA 1.235 56.484 55.300 -0.086 0.000 1.110 204 M CB 0.106 32.658 32.600 -0.079 0.000 1.374 204 M HN -0.167 nan 8.290 nan 0.000 0.411 205 T N -0.124 114.331 114.554 -0.165 0.000 3.035 205 T HA 0.174 4.525 4.350 0.001 0.000 0.259 205 T C 1.529 176.121 174.700 -0.181 0.000 1.078 205 T CA 0.933 62.860 62.100 -0.287 0.000 1.132 205 T CB -0.082 68.534 68.868 -0.420 0.000 0.900 205 T HN 0.540 nan 8.240 nan 0.000 0.480 206 A N 2.268 125.038 122.820 -0.082 0.000 2.019 206 A HA -0.107 4.213 4.320 0.001 0.000 0.219 206 A C 2.084 179.640 177.584 -0.047 0.000 1.164 206 A CA 1.572 53.589 52.037 -0.034 0.000 0.644 206 A CB -0.387 18.608 19.000 -0.009 0.000 0.805 206 A HN 0.700 nan 8.150 nan 0.000 0.449 207 K N 0.232 120.589 120.400 -0.071 0.000 2.365 207 K HA -0.026 4.294 4.320 0.001 0.000 0.199 207 K C 1.321 177.879 176.600 -0.070 0.000 1.045 207 K CA 1.305 57.553 56.287 -0.064 0.000 0.962 207 K CB -0.635 31.827 32.500 -0.064 0.000 0.759 207 K HN 0.504 nan 8.250 nan 0.000 0.469 208 L N -1.028 120.137 121.223 -0.096 0.000 2.610 208 L HA 0.334 4.674 4.340 0.001 0.000 0.232 208 L C 0.534 177.378 176.870 -0.043 0.000 1.149 208 L CA 0.556 55.346 54.840 -0.083 0.000 0.872 208 L CB -0.867 41.119 42.059 -0.121 0.000 0.992 208 L HN 0.252 nan 8.230 nan 0.000 0.447 209 G N 0.515 109.299 108.800 -0.027 0.000 3.285 209 G HA2 -0.241 3.719 3.960 0.001 0.000 0.685 209 G HA3 -0.241 3.719 3.960 0.001 0.000 0.685 209 G C 0.320 175.230 174.900 0.016 0.000 0.938 209 G CA 0.205 45.301 45.100 -0.007 0.000 0.778 209 G HN 0.542 nan 8.290 nan 0.000 0.515 210 E N 1.610 121.826 120.200 0.026 0.000 2.095 210 E HA -0.317 4.034 4.350 0.001 0.000 0.212 210 E C 2.486 179.113 176.600 0.046 0.000 1.044 210 E CA 3.485 59.911 56.400 0.043 0.000 0.857 210 E CB -0.286 29.433 29.700 0.032 0.000 0.764 210 E HN 1.088 nan 8.360 nan 0.000 0.462 211 D N -0.129 120.289 120.400 0.030 0.000 2.182 211 D HA -0.218 4.422 4.640 0.001 0.000 0.201 211 D C 1.762 178.085 176.300 0.038 0.000 0.986 211 D CA 1.861 55.878 54.000 0.029 0.000 0.847 211 D CB -0.550 40.262 40.800 0.020 0.000 0.942 211 D HN 0.239 nan 8.370 nan 0.000 0.467 212 M N 0.216 119.840 119.600 0.039 0.000 2.193 212 M HA 0.052 4.532 4.480 0.001 0.000 0.265 212 M C 1.984 178.340 176.300 0.093 0.000 1.071 212 M CA 1.423 56.751 55.300 0.046 0.000 1.140 212 M CB -0.142 32.470 32.600 0.020 0.000 1.369 212 M HN 0.345 nan 8.290 nan 0.000 0.423 213 E N 0.047 120.319 120.200 0.121 0.000 2.085 213 E HA -0.219 4.132 4.350 0.001 0.000 0.194 213 E C 2.156 178.877 176.600 0.202 0.000 0.994 213 E CA 1.827 58.383 56.400 0.259 0.000 0.801 213 E CB -0.312 29.544 29.700 0.260 0.000 0.743 213 E HN 0.654 nan 8.360 nan 0.000 0.453 214 K N 1.434 121.896 120.400 0.104 0.000 2.057 214 K HA -0.138 4.182 4.320 0.001 0.000 0.206 214 K C 2.232 178.862 176.600 0.049 0.000 1.050 214 K CA 1.983 58.303 56.287 0.054 0.000 0.935 214 K CB -1.380 31.141 32.500 0.035 0.000 0.715 214 K HN 0.215 nan 8.250 nan 0.000 0.439 215 K N 1.222 121.658 120.400 0.060 0.000 2.032 215 K HA 0.020 4.340 4.320 0.001 0.000 0.209 215 K C 2.207 178.845 176.600 0.065 0.000 1.048 215 K CA 1.660 57.978 56.287 0.051 0.000 0.927 215 K CB -0.853 31.676 32.500 0.048 0.000 0.712 215 K HN 0.530 nan 8.250 nan 0.000 0.441 216 I N 0.094 120.731 120.570 0.112 0.000 2.361 216 I HA -0.174 3.997 4.170 0.001 0.000 0.251 216 I C 2.486 178.647 176.117 0.073 0.000 1.133 216 I CA 0.854 62.242 61.300 0.147 0.000 1.413 216 I CB -0.198 37.997 38.000 0.326 0.000 1.073 216 I HN 0.252 nan 8.210 nan 0.000 0.424 217 L N 1.224 122.455 121.223 0.012 0.000 2.265 217 L HA -0.051 4.289 4.340 0.001 0.000 0.215 217 L C 2.100 178.943 176.870 -0.044 0.000 1.117 217 L CA 1.581 56.373 54.840 -0.081 0.000 0.782 217 L CB -0.801 41.194 42.059 -0.106 0.000 0.914 217 L HN 0.140 nan 8.230 nan 0.000 0.441 218 G N -2.960 105.834 108.800 -0.010 0.000 2.985 218 G HA2 -0.062 3.899 3.960 0.001 0.000 0.209 218 G HA3 -0.062 3.899 3.960 0.001 0.000 0.209 218 G C 1.277 176.178 174.900 0.002 0.000 1.165 218 G CA 0.635 45.731 45.100 -0.006 0.000 0.776 218 G HN 0.337 nan 8.290 nan 0.000 0.541 219 T N 0.797 115.356 114.554 0.010 0.000 3.044 219 T HA 0.267 4.617 4.350 0.001 0.000 0.250 219 T C 0.791 175.499 174.700 0.014 0.000 1.081 219 T CA -0.186 61.926 62.100 0.020 0.000 1.040 219 T CB -0.044 68.850 68.868 0.043 0.000 0.962 219 T HN 0.113 nan 8.240 nan 0.000 0.506 220 I N 2.821 123.388 120.570 -0.005 0.000 2.291 220 I HA 0.224 4.394 4.170 0.001 0.000 0.290 220 I C -1.682 174.424 176.117 -0.019 0.000 1.050 220 I CA -2.295 58.996 61.300 -0.015 0.000 1.245 220 I CB 1.648 39.617 38.000 -0.053 0.000 1.405 220 I HN -0.088 nan 8.210 nan 0.000 0.478 221 P HA -0.199 nan 4.420 nan 0.000 0.216 221 P C 1.494 178.784 177.300 -0.016 0.000 1.157 221 P CA 1.473 64.568 63.100 -0.009 0.000 0.880 221 P CB 0.186 31.883 31.700 -0.004 0.000 0.791 222 L N -2.023 119.188 121.223 -0.020 0.000 2.622 222 L HA 0.111 4.452 4.340 0.001 0.000 0.233 222 L C 1.149 177.996 176.870 -0.037 0.000 1.156 222 L CA 0.417 55.242 54.840 -0.025 0.000 0.866 222 L CB -1.401 40.645 42.059 -0.022 0.000 0.980 222 L HN 0.116 nan 8.230 nan 0.000 0.448 223 G N 1.806 110.579 108.800 -0.045 0.000 2.412 223 G HA2 -0.325 3.635 3.960 0.001 0.000 0.297 223 G HA3 -0.325 3.635 3.960 0.001 0.000 0.297 223 G C 0.188 175.040 174.900 -0.081 0.000 0.965 223 G CA 0.700 45.764 45.100 -0.059 0.000 1.134 223 G HN 0.530 nan 8.290 nan 0.000 0.511 224 R N -0.625 119.810 120.500 -0.110 0.000 2.604 224 R HA 0.513 4.853 4.340 0.001 0.000 0.261 224 R C 0.230 176.411 176.300 -0.199 0.000 1.080 224 R CA -0.069 55.954 56.100 -0.128 0.000 0.917 224 R CB 0.847 31.102 30.300 -0.076 0.000 1.252 224 R HN 0.332 nan 8.270 nan 0.000 0.456 225 T N 0.477 114.860 114.554 -0.285 0.000 2.913 225 T HA 0.548 4.898 4.350 0.001 0.000 0.287 225 T C 0.740 175.362 174.700 -0.130 0.000 1.008 225 T CA -0.381 61.472 62.100 -0.412 0.000 1.067 225 T CB 1.570 70.011 68.868 -0.711 0.000 0.996 225 T HN 0.636 nan 8.240 nan 0.000 0.513 226 G N 0.879 109.670 108.800 -0.016 0.000 2.562 226 G HA2 0.517 4.478 3.960 0.001 0.000 0.275 226 G HA3 0.517 4.478 3.960 0.001 0.000 0.275 226 G C -0.610 174.330 174.900 0.068 0.000 1.196 226 G CA -0.670 44.453 45.100 0.038 0.000 0.908 226 G HN 0.664 nan 8.290 nan 0.000 0.524 227 Q N -0.312 119.521 119.800 0.056 0.000 2.348 227 Q HA 0.283 4.623 4.340 0.001 0.000 0.271 227 Q C -1.870 174.167 176.000 0.063 0.000 1.067 227 Q CA -1.961 53.878 55.803 0.060 0.000 0.839 227 Q CB 2.113 30.875 28.738 0.040 0.000 1.354 227 Q HN 0.140 nan 8.270 nan 0.000 0.447 228 P HA -0.173 nan 4.420 nan 0.000 0.217 228 P C 0.370 177.700 177.300 0.050 0.000 1.148 228 P CA 1.418 64.553 63.100 0.060 0.000 0.828 228 P CB 0.483 32.217 31.700 0.057 0.000 0.783 229 E N -1.017 119.209 120.200 0.044 0.000 2.204 229 E HA -0.130 4.220 4.350 0.001 0.000 0.194 229 E C 1.624 178.244 176.600 0.033 0.000 0.989 229 E CA 0.936 57.358 56.400 0.036 0.000 0.824 229 E CB -0.822 28.897 29.700 0.031 0.000 0.756 229 E HN 0.429 nan 8.360 nan 0.000 0.477 230 N N -0.180 118.542 118.700 0.036 0.000 2.084 230 N HA -0.141 4.599 4.740 0.001 0.000 0.190 230 N C 1.626 177.161 175.510 0.041 0.000 1.030 230 N CA 1.289 54.359 53.050 0.035 0.000 0.849 230 N CB 0.004 38.513 38.487 0.036 0.000 1.012 230 N HN -0.045 nan 8.380 nan 0.000 0.423 231 V N 1.432 121.376 119.914 0.050 0.000 2.343 231 V HA -0.210 3.910 4.120 0.001 0.000 0.247 231 V C 2.409 178.530 176.094 0.045 0.000 1.051 231 V CA 1.874 64.207 62.300 0.054 0.000 1.036 231 V CB -0.991 30.868 31.823 0.061 0.000 0.654 231 V HN 0.348 nan 8.190 nan 0.000 0.451 232 A N 0.753 123.597 122.820 0.040 0.000 1.908 232 A HA -0.137 4.184 4.320 0.001 0.000 0.218 232 A C 2.436 180.038 177.584 0.031 0.000 1.181 232 A CA 2.083 54.139 52.037 0.033 0.000 0.627 232 A CB -1.297 17.720 19.000 0.029 0.000 0.818 232 A HN 0.535 nan 8.150 nan 0.000 0.445 233 G N -0.143 108.676 108.800 0.032 0.000 2.446 233 G HA2 -0.191 3.769 3.960 0.001 0.000 0.217 233 G HA3 -0.191 3.769 3.960 0.001 0.000 0.217 233 G C 1.484 176.419 174.900 0.057 0.000 1.168 233 G CA 1.307 46.427 45.100 0.034 0.000 0.771 233 G HN 0.564 nan 8.290 nan 0.000 0.551 234 L N 0.842 122.097 121.223 0.053 0.000 2.093 234 L HA 0.051 4.391 4.340 0.001 0.000 0.208 234 L C 2.846 179.763 176.870 0.077 0.000 1.085 234 L CA 1.371 56.254 54.840 0.070 0.000 0.755 234 L CB -0.527 41.567 42.059 0.058 0.000 0.904 234 L HN 0.081 nan 8.230 nan 0.000 0.435 235 V N -0.003 119.935 119.914 0.041 0.000 2.427 235 V HA -0.276 3.845 4.120 0.001 0.000 0.248 235 V C 2.592 178.688 176.094 0.003 0.000 1.051 235 V CA 1.851 64.157 62.300 0.010 0.000 1.048 235 V CB -0.689 31.141 31.823 0.011 0.000 0.666 235 V HN 0.633 nan 8.190 nan 0.000 0.456 236 E N -0.055 120.160 120.200 0.025 0.000 2.077 236 E HA -0.284 4.066 4.350 0.001 0.000 0.193 236 E C 2.099 178.708 176.600 0.014 0.000 0.989 236 E CA 1.714 58.119 56.400 0.009 0.000 0.800 236 E CB -0.266 29.444 29.700 0.016 0.000 0.746 236 E HN 0.554 nan 8.360 nan 0.000 0.452 237 F N 1.337 121.248 119.950 -0.064 0.000 2.069 237 F HA -0.178 4.349 4.527 0.000 0.000 0.298 237 F C 1.884 177.628 175.800 -0.094 0.000 1.113 237 F CA 1.579 59.538 58.000 -0.069 0.000 1.214 237 F CB -0.313 38.648 39.000 -0.064 0.000 0.978 237 F HN 0.012 nan 8.300 nan 0.000 0.474 238 L N -0.117 120.992 121.223 -0.190 0.000 2.131 238 L HA -0.186 4.154 4.340 0.001 0.000 0.210 238 L C 2.691 179.397 176.870 -0.274 0.000 1.092 238 L CA 1.141 55.787 54.840 -0.323 0.000 0.759 238 L CB -1.076 40.853 42.059 -0.218 0.000 0.903 238 L HN 0.320 nan 8.230 nan 0.000 0.435 239 A N -0.982 121.728 122.820 -0.183 0.000 1.935 239 A HA -0.018 4.303 4.320 0.001 0.000 0.214 239 A C 1.940 179.432 177.584 -0.153 0.000 1.178 239 A CA 1.018 52.971 52.037 -0.140 0.000 0.640 239 A CB -0.046 18.900 19.000 -0.090 0.000 0.825 239 A HN 0.263 nan 8.150 nan 0.000 0.447 240 L N -1.235 119.884 121.223 -0.172 0.000 2.500 240 L HA 0.256 4.596 4.340 0.001 0.000 0.219 240 L C 1.351 178.111 176.870 -0.183 0.000 1.057 240 L CA 0.555 55.306 54.840 -0.149 0.000 0.854 240 L CB -0.712 41.285 42.059 -0.102 0.000 1.078 240 L HN 0.245 nan 8.230 nan 0.000 0.480 241 S N 1.129 116.648 115.700 -0.302 0.000 2.552 241 S HA 0.060 4.530 4.470 0.001 0.000 0.289 241 S C -1.356 173.091 174.600 -0.255 0.000 1.304 241 S CA -0.822 57.178 58.200 -0.332 0.000 1.063 241 S CB 0.729 63.480 63.200 -0.748 0.000 0.848 241 S HN 0.017 nan 8.310 nan 0.000 0.499 242 P HA 0.041 nan 4.420 nan 0.000 0.219 242 P C 1.219 178.472 177.300 -0.079 0.000 1.150 242 P CA 1.099 64.146 63.100 -0.089 0.000 0.814 242 P CB -0.080 31.591 31.700 -0.048 0.000 0.787 243 A N 0.746 123.519 122.820 -0.078 0.000 1.902 243 A HA -0.079 4.242 4.320 0.001 0.000 0.217 243 A C 2.286 179.850 177.584 -0.032 0.000 1.181 243 A CA 1.942 53.980 52.037 0.003 0.000 0.623 243 A CB -1.611 17.474 19.000 0.142 0.000 0.818 243 A HN 0.204 nan 8.150 nan 0.000 0.443 244 A N 0.401 123.054 122.820 -0.279 0.000 2.248 244 A HA 0.059 4.379 4.320 0.001 0.000 0.210 244 A C 2.131 179.644 177.584 -0.118 0.000 1.174 244 A CA 1.592 53.462 52.037 -0.278 0.000 0.750 244 A CB -0.853 17.785 19.000 -0.604 0.000 0.780 244 A HN 0.930 nan 8.150 nan 0.000 0.478 245 S N -2.485 113.181 115.700 -0.056 0.000 2.561 245 S HA -0.050 4.421 4.470 0.001 0.000 0.225 245 S C 1.285 175.944 174.600 0.097 0.000 0.977 245 S CA 0.734 58.932 58.200 -0.003 0.000 0.926 245 S CB -0.581 62.620 63.200 0.001 0.000 0.769 245 S HN 0.650 nan 8.310 nan 0.000 0.533 246 Y N 1.322 121.607 120.300 -0.025 0.000 2.458 246 Y HA 0.513 5.064 4.550 0.001 0.000 0.256 246 Y C 0.061 175.982 175.900 0.033 0.000 1.159 246 Y CA -0.726 57.378 58.100 0.007 0.000 1.261 246 Y CB 0.360 38.832 38.460 0.020 0.000 1.119 246 Y HN 0.188 nan 8.280 nan 0.000 0.524 247 I N 1.917 122.493 120.570 0.009 0.000 2.339 247 I HA 0.302 4.472 4.170 0.001 0.000 0.290 247 I C -0.617 175.490 176.117 -0.017 0.000 0.994 247 I CA -0.244 61.069 61.300 0.022 0.000 1.191 247 I CB 1.221 39.285 38.000 0.107 0.000 1.343 247 I HN 0.003 nan 8.210 nan 0.000 0.458 248 T N 1.046 115.585 114.554 -0.026 0.000 2.868 248 T HA 0.540 4.890 4.350 0.001 0.000 0.306 248 T C 0.562 175.265 174.700 0.004 0.000 1.224 248 T CA -0.325 61.762 62.100 -0.021 0.000 1.012 248 T CB 1.760 70.589 68.868 -0.065 0.000 1.221 248 T HN 0.909 nan 8.240 nan 0.000 0.499 249 G N 1.250 110.054 108.800 0.006 0.000 2.225 249 G HA2 -0.198 3.762 3.960 0.001 0.000 0.267 249 G HA3 -0.198 3.762 3.960 0.001 0.000 0.267 249 G C -0.094 174.831 174.900 0.042 0.000 1.024 249 G CA 0.175 45.278 45.100 0.004 0.000 0.784 249 G HN 0.721 nan 8.290 nan 0.000 0.507 250 Q N -0.851 119.023 119.800 0.124 0.000 2.351 250 Q HA 0.776 5.116 4.340 0.001 0.000 0.273 250 Q C 0.008 176.146 176.000 0.230 0.000 1.077 250 Q CA -0.050 55.841 55.803 0.146 0.000 0.843 250 Q CB 2.140 30.999 28.738 0.202 0.000 1.367 250 Q HN 0.830 nan 8.270 nan 0.000 0.449 251 A N 1.528 124.405 122.820 0.096 0.000 2.318 251 A HA 0.749 5.069 4.320 0.001 0.000 0.324 251 A C -1.294 176.325 177.584 0.058 0.000 1.170 251 A CA -0.412 51.713 52.037 0.147 0.000 0.810 251 A CB 0.394 19.427 19.000 0.055 0.000 1.198 251 A HN 0.485 nan 8.150 nan 0.000 0.484 252 F N 1.265 121.233 119.950 0.029 0.000 2.427 252 F HA 0.452 4.979 4.527 0.001 0.000 0.348 252 F C 0.538 176.357 175.800 0.031 0.000 1.125 252 F CA -0.152 57.868 58.000 0.033 0.000 0.989 252 F CB 2.437 41.466 39.000 0.049 0.000 1.165 252 F HN 0.440 nan 8.300 nan 0.000 0.442 253 T N 5.426 120.049 114.554 0.115 0.000 2.767 253 T HA 0.624 4.974 4.350 0.001 0.000 0.284 253 T C -0.305 174.447 174.700 0.085 0.000 0.973 253 T CA -0.322 61.831 62.100 0.087 0.000 0.996 253 T CB 0.479 69.370 68.868 0.039 0.000 0.927 253 T HN 0.279 nan 8.240 nan 0.000 0.456 254 I N 3.120 123.743 120.570 0.088 0.000 2.464 254 I HA 0.382 4.553 4.170 0.001 0.000 0.277 254 I C 0.063 176.222 176.117 0.070 0.000 1.040 254 I CA -0.596 60.748 61.300 0.073 0.000 1.153 254 I CB 0.942 38.989 38.000 0.077 0.000 1.274 254 I HN 0.527 nan 8.210 nan 0.000 0.469 255 D N 3.012 123.447 120.400 0.057 0.000 2.563 255 D HA 0.148 4.788 4.640 0.001 0.000 0.256 255 D C 1.176 177.502 176.300 0.043 0.000 1.400 255 D CA 0.093 54.131 54.000 0.063 0.000 0.800 255 D CB 0.342 41.182 40.800 0.066 0.000 1.145 255 D HN 0.655 nan 8.370 nan 0.000 0.501 256 G N 0.391 109.208 108.800 0.027 0.000 2.212 256 G HA2 -0.065 3.896 3.960 0.001 0.000 0.267 256 G HA3 -0.065 3.896 3.960 0.001 0.000 0.267 256 G C 1.229 176.133 174.900 0.007 0.000 1.002 256 G CA 0.873 45.979 45.100 0.009 0.000 0.729 256 G HN 1.522 nan 8.290 nan 0.000 0.517 257 G N -1.391 107.417 108.800 0.015 0.000 2.184 257 G HA2 -0.206 3.755 3.960 0.001 0.000 0.206 257 G HA3 -0.206 3.755 3.960 0.001 0.000 0.206 257 G C 1.196 176.107 174.900 0.018 0.000 0.995 257 G CA 0.488 45.595 45.100 0.012 0.000 0.651 257 G HN 0.883 nan 8.290 nan 0.000 0.511 258 I N 1.200 121.788 120.570 0.029 0.000 2.127 258 I HA -0.069 4.102 4.170 0.001 0.000 0.241 258 I C 2.479 178.615 176.117 0.031 0.000 1.075 258 I CA 2.097 63.419 61.300 0.036 0.000 1.334 258 I CB -1.244 36.789 38.000 0.056 0.000 1.040 258 I HN 0.512 nan 8.210 nan 0.000 0.405 259 A N 1.152 123.990 122.820 0.031 0.000 3.105 259 A HA 0.428 4.748 4.320 0.001 0.000 0.272 259 A C 0.746 178.338 177.584 0.013 0.000 1.466 259 A CA -0.264 51.788 52.037 0.024 0.000 1.101 259 A CB -0.937 18.080 19.000 0.028 0.000 1.065 259 A HN 0.230 nan 8.150 nan 0.000 0.643 260 I N 0.000 120.576 120.570 0.011 0.000 2.984 260 I HA 0.000 4.170 4.170 0.001 0.000 0.288 260 I CA 0.000 61.302 61.300 0.003 0.000 1.566 260 I CB 0.000 38.002 38.000 0.003 0.000 1.214 260 I HN 0.000 nan 8.210 nan 0.000 0.494