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 3gd5_1_E DATA FIRST_RESID 10 DATA SEQUENCE TRFRPDLLSL DDLDEAQLHA LLTLAHQLKR GERVANLHGK VLGLVFLKAS DATA SEQUENCE TRTRVSFTVA MYQLGGQVID LXXXXXXXXX XEPVRDTARV LGRYVDGLAI DATA SEQUENCE RTFAQTELEE YAHYAGIPVI NALTDHEHPC QVVADLLTIR ENFGRLAGLK DATA SEQUENCE LAYVGDGNNV AHSLLLGCAK VGMSIAVATP EGFTPDPAVS ARASEIAGRT DATA SEQUENCE GAEVQILRDP FEAARGAHIL YTDVWTXXXX XXXXXHRLQL FEQYQINAAL DATA SEQUENCE LNCAAAEAIV LHCLPAHRGE EITDEVMEGP RSRIWDEAEN RLHAQKAVLA DATA SEQUENCE ALMG 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.527 174.700 -0.288 0.000 1.109 10 T CA 0.000 61.972 62.100 -0.213 0.000 1.349 10 T CB 0.000 68.694 68.868 -0.290 0.000 0.612 11 R N 1.009 121.312 120.500 -0.328 0.000 2.637 11 R HA 0.772 5.112 4.340 0.000 0.000 0.291 11 R C -1.159 174.918 176.300 -0.371 0.000 0.963 11 R CA -0.792 55.166 56.100 -0.236 0.000 0.901 11 R CB 1.542 31.791 30.300 -0.085 0.000 1.160 11 R HN 0.418 nan 8.270 nan 0.000 0.457 12 F N 0.632 120.594 119.950 0.020 0.000 2.483 12 F HA 0.494 5.021 4.527 0.000 0.000 0.329 12 F C 1.146 176.956 175.800 0.016 0.000 1.064 12 F CA -0.922 57.090 58.000 0.020 0.000 0.986 12 F CB 1.026 40.041 39.000 0.025 0.000 1.218 12 F HN 0.144 nan 8.300 nan 0.000 0.484 13 R N 2.269 122.900 120.500 0.218 0.000 2.774 13 R HA 0.108 4.448 4.340 0.000 0.000 0.269 13 R C -1.447 174.929 176.300 0.127 0.000 1.068 13 R CA -1.110 55.064 56.100 0.123 0.000 1.180 13 R CB 0.100 30.457 30.300 0.095 0.000 1.077 13 R HN 0.377 nan 8.270 nan 0.000 0.513 14 P HA -0.097 nan 4.420 nan 0.000 0.222 14 P C -0.550 176.781 177.300 0.051 0.000 1.147 14 P CA 1.432 64.568 63.100 0.059 0.000 0.790 14 P CB 0.383 32.102 31.700 0.032 0.000 0.780 15 D N -0.563 119.870 120.400 0.055 0.000 2.566 15 D HA 0.405 5.045 4.640 0.000 0.000 0.254 15 D C -0.691 175.643 176.300 0.056 0.000 1.090 15 D CA -0.533 53.495 54.000 0.048 0.000 1.034 15 D CB 1.867 42.694 40.800 0.046 0.000 1.434 15 D HN -0.152 nan 8.370 nan 0.000 0.509 16 L N 1.546 122.799 121.223 0.051 0.000 2.470 16 L HA 0.156 4.496 4.340 0.000 0.000 0.253 16 L C -0.417 176.491 176.870 0.063 0.000 1.163 16 L CA -0.257 54.618 54.840 0.058 0.000 0.932 16 L CB 0.517 42.605 42.059 0.048 0.000 1.213 16 L HN 0.234 nan 8.230 nan 0.000 0.485 17 L N 0.463 121.726 121.223 0.065 0.000 2.357 17 L HA 0.387 4.727 4.340 0.000 0.000 0.211 17 L C 0.936 177.855 176.870 0.081 0.000 1.075 17 L CA 0.716 55.598 54.840 0.071 0.000 0.830 17 L CB -0.742 41.361 42.059 0.073 0.000 0.996 17 L HN 0.602 nan 8.230 nan 0.000 0.467 18 S N -1.099 114.647 115.700 0.076 0.000 2.548 18 S HA 0.373 4.843 4.470 0.000 0.000 0.286 18 S C 0.403 175.035 174.600 0.053 0.000 1.098 18 S CA -0.545 57.698 58.200 0.072 0.000 0.930 18 S CB 1.764 65.013 63.200 0.082 0.000 1.070 18 S HN 0.017 nan 8.310 nan 0.000 0.480 19 L N 2.883 124.127 121.223 0.035 0.000 2.353 19 L HA 0.132 4.472 4.340 0.000 0.000 0.220 19 L C 1.554 178.439 176.870 0.024 0.000 1.133 19 L CA 1.758 56.612 54.840 0.023 0.000 0.798 19 L CB -0.518 41.540 42.059 -0.003 0.000 0.922 19 L HN 0.836 nan 8.230 nan 0.000 0.445 20 D N -1.063 119.353 120.400 0.026 0.000 2.363 20 D HA -0.116 4.524 4.640 0.000 0.000 0.226 20 D C 1.290 177.612 176.300 0.037 0.000 1.020 20 D CA 0.368 54.383 54.000 0.025 0.000 0.892 20 D CB 0.028 40.842 40.800 0.023 0.000 0.900 20 D HN 0.302 nan 8.370 nan 0.000 0.531 21 D N -0.665 119.766 120.400 0.051 0.000 2.347 21 D HA 0.032 4.672 4.640 0.000 0.000 0.215 21 D C 0.200 176.549 176.300 0.080 0.000 0.976 21 D CA 0.386 54.424 54.000 0.064 0.000 0.884 21 D CB 0.366 41.210 40.800 0.073 0.000 0.915 21 D HN 0.306 nan 8.370 nan 0.000 0.526 22 L N 1.515 122.783 121.223 0.076 0.000 2.322 22 L HA 0.272 4.612 4.340 0.000 0.000 0.281 22 L C 0.240 177.136 176.870 0.044 0.000 1.014 22 L CA -1.134 53.761 54.840 0.091 0.000 0.815 22 L CB 1.775 43.905 42.059 0.117 0.000 1.247 22 L HN -0.182 nan 8.230 nan 0.000 0.421 23 D N 0.757 121.174 120.400 0.030 0.000 2.478 23 D HA 0.106 4.746 4.640 0.000 0.000 0.274 23 D C 0.722 177.033 176.300 0.018 0.000 1.234 23 D CA -0.476 53.534 54.000 0.016 0.000 1.069 23 D CB 0.647 41.451 40.800 0.007 0.000 1.113 23 D HN 0.395 nan 8.370 nan 0.000 0.571 24 E N -0.577 119.643 120.200 0.033 0.000 2.085 24 E HA -0.101 4.249 4.350 0.000 0.000 0.194 24 E C 1.976 178.674 176.600 0.164 0.000 0.994 24 E CA 2.035 58.483 56.400 0.080 0.000 0.801 24 E CB -0.612 29.158 29.700 0.117 0.000 0.743 24 E HN 0.520 nan 8.360 nan 0.000 0.453 25 A N 0.596 123.476 122.820 0.101 0.000 1.898 25 A HA -0.241 4.079 4.320 0.000 0.000 0.216 25 A C 2.070 179.682 177.584 0.046 0.000 1.181 25 A CA 1.558 53.645 52.037 0.084 0.000 0.620 25 A CB -0.456 18.544 19.000 0.000 0.000 0.819 25 A HN 0.211 nan 8.150 nan 0.000 0.442 26 Q N -1.079 118.714 119.800 -0.012 0.000 2.079 26 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 26 Q C 2.080 178.191 176.000 0.186 0.000 0.974 26 Q CA 1.381 57.174 55.803 -0.017 0.000 0.840 26 Q CB -0.335 28.392 28.738 -0.019 0.000 0.898 26 Q HN 0.559 nan 8.270 nan 0.000 0.430 27 L N 0.064 121.337 121.223 0.083 0.000 2.083 27 L HA -0.183 4.157 4.340 0.000 0.000 0.209 27 L C 1.729 178.586 176.870 -0.022 0.000 1.083 27 L CA 2.004 56.852 54.840 0.013 0.000 0.752 27 L CB -0.492 41.496 42.059 -0.118 0.000 0.899 27 L HN 0.203 nan 8.230 nan 0.000 0.433 28 H N -1.004 118.111 119.070 0.075 0.000 2.389 28 H HA 0.049 4.605 4.556 0.000 0.000 0.299 28 H C 2.195 177.572 175.328 0.083 0.000 1.081 28 H CA 1.245 57.328 56.048 0.058 0.000 1.345 28 H CB -0.063 29.716 29.762 0.027 0.000 1.393 28 H HN 0.503 nan 8.280 nan 0.000 0.520 29 A N 0.709 123.661 122.820 0.220 0.000 1.902 29 A HA -0.146 4.174 4.320 0.000 0.000 0.217 29 A C 2.207 179.954 177.584 0.273 0.000 1.181 29 A CA 1.398 53.564 52.037 0.215 0.000 0.623 29 A CB -0.665 18.432 19.000 0.162 0.000 0.818 29 A HN 0.352 nan 8.150 nan 0.000 0.443 30 L N -0.246 121.165 121.223 0.313 0.000 2.046 30 L HA -0.089 4.251 4.340 0.000 0.000 0.208 30 L C 2.262 179.201 176.870 0.115 0.000 1.077 30 L CA 1.664 56.618 54.840 0.190 0.000 0.747 30 L CB -0.470 41.668 42.059 0.131 0.000 0.896 30 L HN 0.398 nan 8.230 nan 0.000 0.432 31 L N -1.384 119.906 121.223 0.110 0.000 2.093 31 L HA -0.184 4.156 4.340 0.000 0.000 0.208 31 L C 2.333 179.278 176.870 0.126 0.000 1.085 31 L CA 1.600 56.498 54.840 0.097 0.000 0.755 31 L CB -0.963 41.144 42.059 0.081 0.000 0.904 31 L HN 0.253 nan 8.230 nan 0.000 0.435 32 T N 0.145 114.779 114.554 0.134 0.000 2.777 32 T HA -0.177 4.173 4.350 0.000 0.000 0.266 32 T C 1.835 176.623 174.700 0.147 0.000 1.040 32 T CA 1.259 63.437 62.100 0.129 0.000 1.141 32 T CB -0.210 68.722 68.868 0.107 0.000 0.868 32 T HN 0.124 nan 8.240 nan 0.000 0.444 33 L N 1.454 122.756 121.223 0.132 0.000 2.042 33 L HA 0.020 4.360 4.340 0.000 0.000 0.210 33 L C 2.568 179.491 176.870 0.090 0.000 1.076 33 L CA 1.922 56.827 54.840 0.108 0.000 0.749 33 L CB -0.914 41.206 42.059 0.101 0.000 0.893 33 L HN 0.219 nan 8.230 nan 0.000 0.432 34 A N -1.460 121.414 122.820 0.091 0.000 1.933 34 A HA -0.300 4.020 4.320 0.000 0.000 0.218 34 A C 2.254 179.878 177.584 0.067 0.000 1.175 34 A CA 1.803 53.886 52.037 0.076 0.000 0.628 34 A CB -1.030 18.016 19.000 0.077 0.000 0.814 34 A HN 0.744 nan 8.150 nan 0.000 0.444 35 H N -0.260 118.820 119.070 0.016 0.000 2.326 35 H HA -0.104 4.452 4.556 0.000 0.000 0.301 35 H C 2.165 177.484 175.328 -0.015 0.000 1.081 35 H CA 2.203 58.247 56.048 -0.006 0.000 1.334 35 H CB -0.141 29.628 29.762 0.011 0.000 1.385 35 H HN 0.585 nan 8.280 nan 0.000 0.504 36 Q N -0.454 119.388 119.800 0.069 0.000 2.084 36 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 36 Q C 2.222 178.197 176.000 -0.042 0.000 0.978 36 Q CA 1.300 57.115 55.803 0.019 0.000 0.844 36 Q CB -0.003 28.785 28.738 0.082 0.000 0.898 36 Q HN 0.345 nan 8.270 nan 0.000 0.426 37 L N 1.167 122.381 121.223 -0.016 0.000 2.083 37 L HA -0.175 4.165 4.340 0.000 0.000 0.209 37 L C 2.281 179.119 176.870 -0.054 0.000 1.083 37 L CA 1.728 56.563 54.840 -0.008 0.000 0.752 37 L CB -0.526 41.550 42.059 0.029 0.000 0.899 37 L HN 0.115 nan 8.230 nan 0.000 0.433 38 K N -0.834 119.483 120.400 -0.139 0.000 2.097 38 K HA -0.126 4.194 4.320 0.000 0.000 0.205 38 K C 1.956 178.397 176.600 -0.264 0.000 1.050 38 K CA 0.891 57.004 56.287 -0.291 0.000 0.938 38 K CB 0.156 32.361 32.500 -0.492 0.000 0.718 38 K HN 0.115 nan 8.250 nan 0.000 0.442 39 R N -0.927 119.412 120.500 -0.268 0.000 2.276 39 R HA 0.092 4.432 4.340 0.000 0.000 0.196 39 R C 1.370 177.606 176.300 -0.108 0.000 0.961 39 R CA 0.913 56.888 56.100 -0.209 0.000 1.024 39 R CB -0.047 30.100 30.300 -0.254 0.000 0.940 39 R HN 0.508 nan 8.270 nan 0.000 0.480 40 G N 1.229 109.981 108.800 -0.080 0.000 2.179 40 G HA2 -0.332 3.628 3.960 0.000 0.000 0.260 40 G HA3 -0.332 3.628 3.960 0.000 0.000 0.260 40 G C 0.731 175.618 174.900 -0.021 0.000 0.977 40 G CA 0.540 45.618 45.100 -0.035 0.000 0.641 40 G HN 0.418 nan 8.290 nan 0.000 0.533 41 E N -0.550 119.634 120.200 -0.027 0.000 2.331 41 E HA -0.031 4.319 4.350 0.000 0.000 0.199 41 E C 1.460 178.070 176.600 0.016 0.000 1.008 41 E CA 1.031 57.432 56.400 0.002 0.000 0.843 41 E CB 0.147 29.861 29.700 0.023 0.000 0.761 41 E HN 0.624 nan 8.360 nan 0.000 0.507 42 R N -0.884 119.624 120.500 0.013 0.000 2.817 42 R HA 0.518 4.858 4.340 0.000 0.000 0.268 42 R C -1.836 174.476 176.300 0.021 0.000 1.027 42 R CA -0.676 55.438 56.100 0.024 0.000 0.928 42 R CB 2.015 32.337 30.300 0.037 0.000 1.228 42 R HN -0.148 nan 8.270 nan 0.000 0.469 43 V N 0.675 120.605 119.914 0.026 0.000 2.971 43 V HA 0.814 4.934 4.120 0.000 0.000 0.309 43 V C -1.059 175.055 176.094 0.034 0.000 1.130 43 V CA -0.607 61.710 62.300 0.028 0.000 0.964 43 V CB 1.885 33.721 31.823 0.023 0.000 1.029 43 V HN 0.952 nan 8.190 nan 0.000 0.427 44 A N 3.026 125.869 122.820 0.038 0.000 2.479 44 A HA 0.942 5.262 4.320 0.000 0.000 0.296 44 A C -1.013 176.600 177.584 0.049 0.000 1.121 44 A CA -0.680 51.383 52.037 0.043 0.000 0.743 44 A CB 2.031 21.056 19.000 0.042 0.000 1.323 44 A HN 0.776 nan 8.150 nan 0.000 0.415 45 N N 0.862 119.595 118.700 0.055 0.000 2.455 45 N HA 0.360 5.100 4.740 0.000 0.000 0.285 45 N C -1.621 173.938 175.510 0.081 0.000 1.080 45 N CA -0.340 52.753 53.050 0.071 0.000 0.932 45 N CB 1.509 40.037 38.487 0.068 0.000 1.610 45 N HN 0.506 nan 8.380 nan 0.000 0.493 46 L N 2.960 124.238 121.223 0.093 0.000 3.218 46 L HA 0.198 4.538 4.340 0.000 0.000 0.279 46 L C 0.788 177.710 176.870 0.087 0.000 1.287 46 L CA -0.565 54.323 54.840 0.080 0.000 1.024 46 L CB -0.242 41.853 42.059 0.059 0.000 1.409 46 L HN 0.544 nan 8.230 nan 0.000 0.580 47 H N 1.327 120.419 119.070 0.036 0.000 3.001 47 H HA 0.021 4.577 4.556 0.000 0.000 0.334 47 H C 1.130 176.476 175.328 0.031 0.000 1.034 47 H CA 1.880 57.947 56.048 0.033 0.000 1.420 47 H CB 1.137 30.914 29.762 0.025 0.000 1.405 47 H HN 0.472 nan 8.280 nan 0.000 0.593 48 G N 4.447 112.883 108.800 -0.607 0.000 2.176 48 G HA2 -0.211 3.749 3.960 0.000 0.000 0.253 48 G HA3 -0.211 3.749 3.960 0.000 0.000 0.253 48 G C -0.027 174.801 174.900 -0.120 0.000 0.979 48 G CA 0.334 45.242 45.100 -0.321 0.000 0.641 48 G HN 0.603 nan 8.290 nan 0.000 0.530 49 K N 0.089 120.443 120.400 -0.078 0.000 2.118 49 K HA 0.769 5.089 4.320 0.000 0.000 0.254 49 K C -0.269 176.323 176.600 -0.013 0.000 0.961 49 K CA -0.707 55.568 56.287 -0.021 0.000 0.876 49 K CB 2.636 35.141 32.500 0.009 0.000 1.077 49 K HN 0.202 nan 8.250 nan 0.000 0.440 50 V N 2.427 122.342 119.914 0.001 0.000 2.588 50 V HA 0.367 4.487 4.120 0.000 0.000 0.304 50 V C -0.425 175.670 176.094 0.001 0.000 1.042 50 V CA -0.983 61.320 62.300 0.005 0.000 0.877 50 V CB 2.196 34.022 31.823 0.005 0.000 0.996 50 V HN 0.562 nan 8.190 nan 0.000 0.425 51 L N 3.846 125.062 121.223 -0.011 0.000 2.282 51 L HA 0.764 5.104 4.340 0.000 0.000 0.288 51 L C 0.537 177.358 176.870 -0.081 0.000 1.033 51 L CA -0.183 54.634 54.840 -0.038 0.000 0.807 51 L CB 1.288 43.328 42.059 -0.032 0.000 1.209 51 L HN 0.837 nan 8.230 nan 0.000 0.423 52 G N 5.848 114.588 108.800 -0.099 0.000 2.338 52 G HA2 0.506 4.466 3.960 0.000 0.000 0.298 52 G HA3 0.506 4.466 3.960 0.000 0.000 0.298 52 G C -0.746 173.994 174.900 -0.268 0.000 1.140 52 G CA -0.561 44.454 45.100 -0.142 0.000 0.860 52 G HN 0.572 nan 8.290 nan 0.000 0.470 53 L N 3.122 124.111 121.223 -0.390 0.000 2.277 53 L HA 0.348 4.688 4.340 0.000 0.000 0.284 53 L C -0.085 176.312 176.870 -0.789 0.000 1.028 53 L CA -0.875 53.512 54.840 -0.754 0.000 0.835 53 L CB 1.678 43.170 42.059 -0.945 0.000 1.215 53 L HN 0.303 nan 8.230 nan 0.000 0.425 54 V N 4.975 124.514 119.914 -0.626 0.000 2.259 54 V HA 0.417 4.537 4.120 0.000 0.000 0.267 54 V C -0.870 175.112 176.094 -0.186 0.000 1.051 54 V CA -0.138 61.930 62.300 -0.387 0.000 0.830 54 V CB 0.385 32.025 31.823 -0.305 0.000 1.080 54 V HN 0.381 nan 8.190 nan 0.000 0.467 55 F N 6.616 126.455 119.950 -0.184 0.000 2.308 55 F HA 0.483 5.010 4.527 0.000 0.000 0.370 55 F C 0.655 176.356 175.800 -0.164 0.000 1.100 55 F CA -1.450 56.435 58.000 -0.191 0.000 1.108 55 F CB 1.305 40.216 39.000 -0.149 0.000 1.293 55 F HN 0.324 nan 8.300 nan 0.000 0.478 56 L N 1.287 122.489 121.223 -0.035 0.000 2.131 56 L HA -0.124 4.216 4.340 0.000 0.000 0.210 56 L C 1.047 177.881 176.870 -0.060 0.000 1.092 56 L CA 1.489 56.283 54.840 -0.076 0.000 0.759 56 L CB -0.632 41.311 42.059 -0.193 0.000 0.903 56 L HN 0.300 nan 8.230 nan 0.000 0.435 57 K N 0.282 120.593 120.400 -0.148 0.000 2.358 57 K HA 0.606 4.926 4.320 0.000 0.000 0.260 57 K C -0.473 176.117 176.600 -0.018 0.000 0.956 57 K CA -0.348 55.906 56.287 -0.055 0.000 0.834 57 K CB 1.259 33.677 32.500 -0.138 0.000 1.102 57 K HN 0.034 nan 8.250 nan 0.000 0.431 58 A N 2.739 125.588 122.820 0.048 0.000 2.520 58 A HA 0.384 4.704 4.320 0.000 0.000 0.235 58 A C -0.271 177.314 177.584 0.002 0.000 1.065 58 A CA 0.325 52.403 52.037 0.068 0.000 0.764 58 A CB 0.134 19.178 19.000 0.074 0.000 1.002 58 A HN 0.653 nan 8.150 nan 0.000 0.502 59 S N 0.771 116.474 115.700 0.006 0.000 2.325 59 S HA 0.301 4.772 4.470 0.000 0.000 0.228 59 S C 0.684 175.297 174.600 0.021 0.000 0.942 59 S CA 0.037 58.205 58.200 -0.053 0.000 1.070 59 S CB 0.279 63.346 63.200 -0.221 0.000 1.232 59 S HN 0.759 nan 8.310 nan 0.000 0.405 60 T N 3.899 118.481 114.554 0.048 0.000 2.746 60 T HA -0.093 4.258 4.350 0.000 0.000 0.267 60 T C 1.950 176.689 174.700 0.064 0.000 1.039 60 T CA 1.333 63.474 62.100 0.068 0.000 1.142 60 T CB -0.188 68.710 68.868 0.050 0.000 0.866 60 T HN 0.641 nan 8.240 nan 0.000 0.444 61 R N 0.570 121.095 120.500 0.040 0.000 2.083 61 R HA -0.125 4.215 4.340 0.000 0.000 0.237 61 R C 2.243 178.577 176.300 0.057 0.000 1.137 61 R CA 1.818 57.942 56.100 0.041 0.000 0.951 61 R CB -0.510 29.810 30.300 0.034 0.000 0.851 61 R HN 0.274 nan 8.270 nan 0.000 0.434 62 T N 0.276 114.860 114.554 0.050 0.000 2.896 62 T HA -0.058 4.292 4.350 0.000 0.000 0.263 62 T C 1.715 176.597 174.700 0.304 0.000 1.050 62 T CA 1.190 63.360 62.100 0.117 0.000 1.140 62 T CB -0.144 68.674 68.868 -0.084 0.000 0.877 62 T HN 0.324 nan 8.240 nan 0.000 0.457 63 R N 0.682 121.356 120.500 0.291 0.000 2.070 63 R HA -0.055 4.285 4.340 0.000 0.000 0.233 63 R C 2.474 178.906 176.300 0.219 0.000 1.137 63 R CA 1.413 57.761 56.100 0.413 0.000 0.945 63 R CB -0.833 29.670 30.300 0.337 0.000 0.845 63 R HN 0.240 nan 8.270 nan 0.000 0.430 64 V N 0.815 120.803 119.914 0.124 0.000 2.287 64 V HA -0.252 3.868 4.120 0.000 0.000 0.248 64 V C 2.176 178.280 176.094 0.018 0.000 1.053 64 V CA 2.620 64.951 62.300 0.051 0.000 1.027 64 V CB -0.362 31.482 31.823 0.035 0.000 0.646 64 V HN 0.727 nan 8.190 nan 0.000 0.447 65 S N -1.004 114.705 115.700 0.016 0.000 2.402 65 S HA -0.159 4.311 4.470 0.000 0.000 0.229 65 S C 1.908 176.432 174.600 -0.126 0.000 1.021 65 S CA 1.730 59.878 58.200 -0.086 0.000 0.974 65 S CB -0.831 62.282 63.200 -0.146 0.000 0.800 65 S HN 0.570 nan 8.310 nan 0.000 0.484 66 F N 2.061 122.000 119.950 -0.018 0.000 2.163 66 F HA 0.059 4.586 4.527 0.000 0.000 0.297 66 F C 3.150 178.877 175.800 -0.122 0.000 1.094 66 F CA 1.411 59.394 58.000 -0.029 0.000 1.290 66 F CB -1.012 38.020 39.000 0.053 0.000 1.017 66 F HN 0.292 nan 8.300 nan 0.000 0.483 67 T N -0.815 113.743 114.554 0.007 0.000 2.708 67 T HA -0.127 4.223 4.350 0.000 0.000 0.266 67 T C 2.107 176.504 174.700 -0.506 0.000 1.037 67 T CA 1.684 63.593 62.100 -0.317 0.000 1.146 67 T CB -0.544 68.119 68.868 -0.342 0.000 0.865 67 T HN 0.006 nan 8.240 nan 0.000 0.435 68 V N 1.821 121.589 119.914 -0.244 0.000 2.427 68 V HA -0.023 4.097 4.120 0.000 0.000 0.248 68 V C 3.064 179.125 176.094 -0.056 0.000 1.051 68 V CA 1.587 63.824 62.300 -0.105 0.000 1.048 68 V CB -1.347 30.459 31.823 -0.029 0.000 0.666 68 V HN 0.634 nan 8.190 nan 0.000 0.456 69 A N -0.306 122.460 122.820 -0.089 0.000 1.908 69 A HA -0.292 4.028 4.320 0.000 0.000 0.218 69 A C 2.166 179.749 177.584 -0.002 0.000 1.181 69 A CA 2.514 54.515 52.037 -0.061 0.000 0.627 69 A CB -0.524 18.410 19.000 -0.110 0.000 0.818 69 A HN 0.471 nan 8.150 nan 0.000 0.445 70 M N -1.747 117.843 119.600 -0.017 0.000 2.200 70 M HA -0.029 4.452 4.480 0.000 0.000 0.265 70 M C 1.746 178.130 176.300 0.141 0.000 1.066 70 M CA 1.361 56.682 55.300 0.035 0.000 1.127 70 M CB -0.606 31.991 32.600 -0.004 0.000 1.379 70 M HN 0.424 nan 8.290 nan 0.000 0.420 71 Y N 0.646 120.962 120.300 0.027 0.000 2.181 71 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 71 Y C 2.365 178.280 175.900 0.024 0.000 1.146 71 Y CA 1.388 59.501 58.100 0.022 0.000 1.164 71 Y CB -1.297 37.173 38.460 0.017 0.000 0.982 71 Y HN 0.427 nan 8.280 nan 0.000 0.515 72 Q N -0.522 119.389 119.800 0.185 0.000 2.437 72 Q HA -0.065 4.275 4.340 0.000 0.000 0.210 72 Q C 1.603 177.660 176.000 0.094 0.000 0.972 72 Q CA 0.657 56.528 55.803 0.113 0.000 0.903 72 Q CB -0.097 28.690 28.738 0.082 0.000 0.967 72 Q HN 0.466 nan 8.270 nan 0.000 0.486 73 L N -1.024 120.260 121.223 0.100 0.000 2.607 73 L HA 0.195 4.535 4.340 0.000 0.000 0.228 73 L C 1.016 177.947 176.870 0.101 0.000 1.123 73 L CA 0.248 55.140 54.840 0.086 0.000 0.890 73 L CB 0.252 42.355 42.059 0.072 0.000 1.103 73 L HN 0.323 nan 8.230 nan 0.000 0.468 74 G N 0.101 108.973 108.800 0.119 0.000 2.143 74 G HA2 -0.224 3.736 3.960 0.000 0.000 0.249 74 G HA3 -0.224 3.736 3.960 0.000 0.000 0.249 74 G C 0.464 175.430 174.900 0.110 0.000 0.981 74 G CA -0.014 45.162 45.100 0.127 0.000 0.665 74 G HN 0.508 nan 8.290 nan 0.000 0.528 75 G N -1.682 107.189 108.800 0.119 0.000 2.552 75 G HA2 0.638 4.598 3.960 0.000 0.000 0.318 75 G HA3 0.638 4.598 3.960 0.000 0.000 0.318 75 G C -0.326 174.665 174.900 0.152 0.000 1.240 75 G CA -0.302 44.849 45.100 0.084 0.000 1.002 75 G HN 0.247 nan 8.290 nan 0.000 0.493 76 Q N -1.560 118.302 119.800 0.103 0.000 2.306 76 Q HA 0.699 5.039 4.340 0.000 0.000 0.269 76 Q C -0.792 175.278 176.000 0.117 0.000 1.053 76 Q CA -0.594 55.308 55.803 0.165 0.000 0.879 76 Q CB 2.203 30.983 28.738 0.069 0.000 1.344 76 Q HN 0.281 nan 8.270 nan 0.000 0.464 77 V N 1.330 121.322 119.914 0.131 0.000 2.925 77 V HA 0.595 4.716 4.120 0.000 0.000 0.311 77 V C -0.644 175.444 176.094 -0.010 0.000 1.104 77 V CA -0.676 61.624 62.300 0.000 0.000 0.954 77 V CB 2.421 34.166 31.823 -0.130 0.000 1.022 77 V HN 0.602 nan 8.190 nan 0.000 0.427 78 I N 2.202 122.733 120.570 -0.066 0.000 2.512 78 I HA 0.373 4.543 4.170 0.000 0.000 0.287 78 I C -1.224 174.809 176.117 -0.140 0.000 1.069 78 I CA -0.428 60.827 61.300 -0.074 0.000 1.056 78 I CB 2.129 40.094 38.000 -0.058 0.000 1.229 78 I HN 0.543 nan 8.210 nan 0.000 0.429 79 D N 7.000 127.320 120.400 -0.133 0.000 2.312 79 D HA 0.446 5.086 4.640 0.000 0.000 0.252 79 D C -0.822 175.380 176.300 -0.162 0.000 1.150 79 D CA 0.079 53.964 54.000 -0.193 0.000 0.870 79 D CB 0.965 41.688 40.800 -0.128 0.000 1.153 79 D HN 0.127 nan 8.370 nan 0.000 0.457 92 P HA 0.048 nan 4.420 nan 0.000 0.271 92 P C 1.177 178.350 177.300 -0.212 0.000 1.220 92 P CA -0.232 62.783 63.100 -0.141 0.000 0.768 92 P CB 1.169 32.776 31.700 -0.155 0.000 0.848 93 V N 2.660 122.417 119.914 -0.261 0.000 2.453 93 V HA -0.324 3.796 4.120 0.000 0.000 0.252 93 V C 2.319 178.115 176.094 -0.496 0.000 1.068 93 V CA 1.991 64.022 62.300 -0.449 0.000 1.070 93 V CB -1.460 29.997 31.823 -0.609 0.000 0.664 93 V HN 0.662 nan 8.190 nan 0.000 0.461 94 R N 0.303 120.474 120.500 -0.548 0.000 2.148 94 R HA -0.107 4.233 4.340 0.000 0.000 0.227 94 R C 1.636 177.638 176.300 -0.497 0.000 1.103 94 R CA 1.795 57.370 56.100 -0.875 0.000 0.983 94 R CB -0.759 28.570 30.300 -1.620 0.000 0.874 94 R HN 0.465 nan 8.270 nan 0.000 0.451 95 D N 0.713 120.913 120.400 -0.334 0.000 2.149 95 D HA -0.112 4.528 4.640 0.000 0.000 0.206 95 D C 1.985 178.200 176.300 -0.142 0.000 0.967 95 D CA 1.990 55.870 54.000 -0.201 0.000 0.848 95 D CB -0.315 40.395 40.800 -0.150 0.000 0.998 95 D HN 0.307 nan 8.370 nan 0.000 0.474 96 T N -0.666 113.805 114.554 -0.139 0.000 2.951 96 T HA 0.043 4.393 4.350 0.000 0.000 0.268 96 T C 1.849 176.531 174.700 -0.029 0.000 1.073 96 T CA 1.426 63.490 62.100 -0.060 0.000 1.134 96 T CB -0.063 68.796 68.868 -0.016 0.000 0.884 96 T HN 0.038 nan 8.240 nan 0.000 0.479 97 A N 1.452 124.216 122.820 -0.095 0.000 1.897 97 A HA 0.138 4.458 4.320 0.000 0.000 0.215 97 A C 2.542 180.136 177.584 0.017 0.000 1.181 97 A CA 1.020 53.064 52.037 0.013 0.000 0.620 97 A CB -0.518 18.469 19.000 -0.021 0.000 0.821 97 A HN 0.549 nan 8.150 nan 0.000 0.443 98 R N -0.895 119.589 120.500 -0.027 0.000 2.092 98 R HA -0.056 4.285 4.340 0.000 0.000 0.231 98 R C 2.091 178.329 176.300 -0.103 0.000 1.119 98 R CA 1.270 57.353 56.100 -0.029 0.000 0.970 98 R CB -0.513 29.770 30.300 -0.029 0.000 0.864 98 R HN 0.415 nan 8.270 nan 0.000 0.440 99 V N 0.806 120.641 119.914 -0.133 0.000 2.323 99 V HA -0.174 3.946 4.120 0.000 0.000 0.244 99 V C 1.899 177.775 176.094 -0.365 0.000 1.041 99 V CA 1.501 63.647 62.300 -0.258 0.000 1.025 99 V CB -0.225 31.506 31.823 -0.153 0.000 0.656 99 V HN 0.171 nan 8.190 nan 0.000 0.451 100 L N 1.532 122.680 121.223 -0.126 0.000 2.042 100 L HA -0.035 4.305 4.340 0.000 0.000 0.210 100 L C 2.566 179.401 176.870 -0.058 0.000 1.076 100 L CA 2.316 57.144 54.840 -0.021 0.000 0.749 100 L CB -1.732 40.370 42.059 0.072 0.000 0.893 100 L HN 0.445 nan 8.230 nan 0.000 0.432 101 G N -1.590 107.175 108.800 -0.059 0.000 2.586 101 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 101 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 101 G C 1.632 176.482 174.900 -0.083 0.000 1.128 101 G CA 0.188 45.265 45.100 -0.037 0.000 0.774 101 G HN 0.212 nan 8.290 nan 0.000 0.543 102 R N -1.066 119.304 120.500 -0.218 0.000 2.290 102 R HA 0.193 4.533 4.340 0.000 0.000 0.197 102 R C 1.164 177.379 176.300 -0.140 0.000 0.913 102 R CA 0.170 56.124 56.100 -0.243 0.000 1.040 102 R CB -0.120 29.940 30.300 -0.400 0.000 0.992 102 R HN 0.469 nan 8.270 nan 0.000 0.500 103 Y N -0.459 119.844 120.300 0.006 0.000 2.506 103 Y HA 0.133 4.684 4.550 0.000 0.000 0.287 103 Y C 1.386 177.283 175.900 -0.005 0.000 1.147 103 Y CA -0.677 57.422 58.100 -0.001 0.000 1.241 103 Y CB -0.376 38.081 38.460 -0.004 0.000 1.279 103 Y HN -0.253 nan 8.280 nan 0.000 0.527 104 V N -1.939 118.069 119.914 0.156 0.000 3.267 104 V HA 0.452 4.572 4.120 0.000 0.000 0.317 104 V C 0.153 176.274 176.094 0.045 0.000 1.131 104 V CA -0.702 61.645 62.300 0.078 0.000 1.031 104 V CB 1.798 33.652 31.823 0.052 0.000 1.159 104 V HN 0.171 nan 8.190 nan 0.000 0.454 105 D N 0.387 120.803 120.400 0.027 0.000 2.433 105 D HA 0.411 5.051 4.640 0.000 0.000 0.211 105 D C 0.546 176.855 176.300 0.015 0.000 1.114 105 D CA 1.025 55.038 54.000 0.021 0.000 0.837 105 D CB 1.319 42.131 40.800 0.021 0.000 0.984 105 D HN 1.034 nan 8.370 nan 0.000 0.505 106 G N 0.657 109.461 108.800 0.006 0.000 2.442 106 G HA2 0.453 4.413 3.960 0.000 0.000 0.296 106 G HA3 0.453 4.413 3.960 0.000 0.000 0.296 106 G C -1.852 173.027 174.900 -0.035 0.000 1.564 106 G CA -0.769 44.328 45.100 -0.005 0.000 0.828 106 G HN 0.012 nan 8.290 nan 0.000 0.571 107 L N 0.780 121.972 121.223 -0.051 0.000 2.385 107 L HA 0.777 5.117 4.340 0.000 0.000 0.273 107 L C 0.298 177.073 176.870 -0.158 0.000 0.990 107 L CA -1.086 53.688 54.840 -0.110 0.000 0.821 107 L CB 2.379 44.385 42.059 -0.087 0.000 1.279 107 L HN 0.793 nan 8.230 nan 0.000 0.412 108 A N 4.976 127.638 122.820 -0.264 0.000 2.273 108 A HA 0.689 5.009 4.320 0.000 0.000 0.320 108 A C -0.742 176.716 177.584 -0.211 0.000 1.358 108 A CA -0.356 51.463 52.037 -0.363 0.000 0.910 108 A CB 0.627 19.149 19.000 -0.796 0.000 1.159 108 A HN 0.725 nan 8.150 nan 0.000 0.526 109 I N 2.207 122.691 120.570 -0.143 0.000 2.474 109 I HA 0.670 4.840 4.170 0.000 0.000 0.294 109 I C -0.400 175.678 176.117 -0.066 0.000 1.005 109 I CA -1.001 60.234 61.300 -0.109 0.000 1.113 109 I CB 1.477 39.276 38.000 -0.335 0.000 1.289 109 I HN 0.683 nan 8.210 nan 0.000 0.436 110 R N 5.927 126.423 120.500 -0.006 0.000 2.388 110 R HA 0.508 4.848 4.340 0.000 0.000 0.314 110 R C -1.001 175.134 176.300 -0.275 0.000 0.959 110 R CA -0.239 55.739 56.100 -0.202 0.000 0.851 110 R CB 1.309 31.364 30.300 -0.409 0.000 1.168 110 R HN 0.897 nan 8.270 nan 0.000 0.472 111 T N -0.226 114.150 114.554 -0.296 0.000 2.858 111 T HA 0.425 4.775 4.350 0.000 0.000 0.285 111 T C 0.429 174.885 174.700 -0.406 0.000 1.052 111 T CA -0.664 61.217 62.100 -0.365 0.000 1.009 111 T CB 0.835 69.632 68.868 -0.119 0.000 1.241 111 T HN 0.281 nan 8.240 nan 0.000 0.542 112 F N 0.869 120.833 119.950 0.024 0.000 2.274 112 F HA 0.546 5.073 4.527 0.000 0.000 0.288 112 F C 1.815 177.638 175.800 0.039 0.000 1.069 112 F CA 0.197 58.212 58.000 0.024 0.000 1.343 112 F CB -0.550 38.467 39.000 0.027 0.000 1.089 112 F HN 0.769 nan 8.300 nan 0.000 0.517 113 A N 0.269 123.218 122.820 0.215 0.000 2.301 113 A HA 0.325 4.645 4.320 0.000 0.000 0.298 113 A C 1.099 178.744 177.584 0.101 0.000 1.185 113 A CA -0.394 51.728 52.037 0.142 0.000 0.830 113 A CB 0.843 19.918 19.000 0.126 0.000 1.112 113 A HN 0.263 nan 8.150 nan 0.000 0.508 114 Q N 1.645 121.496 119.800 0.085 0.000 2.124 114 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 114 Q C 1.910 177.950 176.000 0.067 0.000 0.977 114 Q CA 2.756 58.606 55.803 0.078 0.000 0.850 114 Q CB -0.465 28.301 28.738 0.046 0.000 0.901 114 Q HN 0.901 nan 8.270 nan 0.000 0.429 115 T N -0.474 114.110 114.554 0.050 0.000 2.720 115 T HA -0.203 4.147 4.350 0.000 0.000 0.268 115 T C 1.595 176.348 174.700 0.088 0.000 1.037 115 T CA 1.650 63.782 62.100 0.052 0.000 1.144 115 T CB -0.242 68.646 68.868 0.033 0.000 0.864 115 T HN 0.524 nan 8.240 nan 0.000 0.444 116 E N -0.349 119.918 120.200 0.112 0.000 2.106 116 E HA -0.107 4.243 4.350 0.000 0.000 0.192 116 E C 2.197 178.947 176.600 0.250 0.000 0.984 116 E CA 0.938 57.437 56.400 0.165 0.000 0.806 116 E CB -0.210 29.598 29.700 0.179 0.000 0.750 116 E HN 0.418 nan 8.360 nan 0.000 0.458 117 L N 1.638 122.966 121.223 0.175 0.000 2.042 117 L HA -0.193 4.147 4.340 0.000 0.000 0.210 117 L C 1.781 178.764 176.870 0.189 0.000 1.076 117 L CA 1.901 56.836 54.840 0.157 0.000 0.749 117 L CB -0.242 41.862 42.059 0.075 0.000 0.893 117 L HN 0.099 nan 8.230 nan 0.000 0.432 118 E N -1.006 119.282 120.200 0.146 0.000 2.204 118 E HA -0.191 4.159 4.350 0.000 0.000 0.194 118 E C 2.004 178.702 176.600 0.164 0.000 0.989 118 E CA 0.742 57.221 56.400 0.131 0.000 0.824 118 E CB -0.134 29.620 29.700 0.090 0.000 0.756 118 E HN 0.503 nan 8.360 nan 0.000 0.477 119 E N 0.480 120.783 120.200 0.171 0.000 2.038 119 E HA -0.188 4.162 4.350 0.000 0.000 0.195 119 E C 1.874 178.610 176.600 0.226 0.000 1.000 119 E CA 1.241 57.738 56.400 0.163 0.000 0.803 119 E CB -0.210 29.543 29.700 0.089 0.000 0.750 119 E HN 0.377 nan 8.360 nan 0.000 0.448 120 Y N 0.571 120.958 120.300 0.145 0.000 2.145 120 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 120 Y C 2.434 178.414 175.900 0.135 0.000 1.145 120 Y CA 1.396 59.576 58.100 0.134 0.000 1.148 120 Y CB -0.553 37.947 38.460 0.067 0.000 0.981 120 Y HN 0.080 nan 8.280 nan 0.000 0.507 121 A N -0.906 122.074 122.820 0.266 0.000 1.972 121 A HA -0.261 4.059 4.320 0.000 0.000 0.219 121 A C 2.119 179.766 177.584 0.105 0.000 1.169 121 A CA 1.934 54.063 52.037 0.153 0.000 0.635 121 A CB -0.944 18.122 19.000 0.110 0.000 0.810 121 A HN 0.606 nan 8.150 nan 0.000 0.446 122 H N -1.858 117.207 119.070 -0.008 0.000 2.389 122 H HA -0.104 4.452 4.556 0.000 0.000 0.299 122 H C 1.317 176.481 175.328 -0.274 0.000 1.081 122 H CA 1.956 57.891 56.048 -0.189 0.000 1.345 122 H CB -0.005 29.554 29.762 -0.338 0.000 1.393 122 H HN 0.606 nan 8.280 nan 0.000 0.520 123 Y N -0.564 119.863 120.300 0.211 0.000 2.524 123 Y HA 0.288 4.838 4.550 0.000 0.000 0.270 123 Y C 2.727 178.654 175.900 0.044 0.000 1.094 123 Y CA 0.506 58.681 58.100 0.125 0.000 1.276 123 Y CB -0.217 38.276 38.460 0.055 0.000 1.130 123 Y HN 0.214 nan 8.280 nan 0.000 0.536 124 A N 0.462 123.403 122.820 0.202 0.000 1.927 124 A HA -0.044 4.276 4.320 0.000 0.000 0.220 124 A C 2.338 179.964 177.584 0.069 0.000 1.185 124 A CA 2.147 54.261 52.037 0.128 0.000 0.639 124 A CB -1.422 17.663 19.000 0.142 0.000 0.820 124 A HN 0.778 nan 8.150 nan 0.000 0.451 125 G N -1.604 107.225 108.800 0.047 0.000 2.159 125 G HA2 -0.241 3.719 3.960 0.000 0.000 0.256 125 G HA3 -0.241 3.719 3.960 0.000 0.000 0.256 125 G C 0.225 175.135 174.900 0.016 0.000 0.977 125 G CA 0.645 45.755 45.100 0.017 0.000 0.652 125 G HN 1.621 nan 8.290 nan 0.000 0.531 126 I N -3.032 117.554 120.570 0.028 0.000 2.969 126 I HA 0.710 4.880 4.170 0.000 0.000 0.307 126 I C -2.378 173.756 176.117 0.028 0.000 1.149 126 I CA -3.249 58.066 61.300 0.025 0.000 1.008 126 I CB 2.108 40.122 38.000 0.024 0.000 1.232 126 I HN -0.116 nan 8.210 nan 0.000 0.435 127 P HA 0.047 nan 4.420 nan 0.000 0.264 127 P C -0.663 176.650 177.300 0.021 0.000 1.183 127 P CA 0.115 63.229 63.100 0.024 0.000 0.763 127 P CB 1.105 32.817 31.700 0.020 0.000 0.807 128 V N 5.296 125.227 119.914 0.027 0.000 2.555 128 V HA 0.427 4.547 4.120 0.000 0.000 0.302 128 V C 0.516 176.619 176.094 0.015 0.000 1.038 128 V CA -0.616 61.695 62.300 0.018 0.000 0.887 128 V CB 1.683 33.535 31.823 0.048 0.000 0.991 128 V HN 0.392 nan 8.190 nan 0.000 0.434 129 I N 3.573 124.138 120.570 -0.009 0.000 2.465 129 I HA 0.387 4.557 4.170 0.000 0.000 0.291 129 I C -0.121 175.995 176.117 -0.001 0.000 1.014 129 I CA -0.667 60.645 61.300 0.019 0.000 1.093 129 I CB 1.960 39.991 38.000 0.052 0.000 1.267 129 I HN 0.509 nan 8.210 nan 0.000 0.431 130 N N 4.703 123.429 118.700 0.044 0.000 2.399 130 N HA 0.183 4.923 4.740 0.000 0.000 0.259 130 N C 0.561 176.110 175.510 0.066 0.000 1.160 130 N CA 0.110 53.181 53.050 0.034 0.000 0.946 130 N CB 1.471 39.995 38.487 0.062 0.000 1.156 130 N HN 0.781 nan 8.380 nan 0.000 0.489 131 A N 4.051 126.854 122.820 -0.029 0.000 2.123 131 A HA 0.257 4.577 4.320 0.000 0.000 0.214 131 A C 0.576 178.082 177.584 -0.129 0.000 1.152 131 A CA 0.408 52.429 52.037 -0.027 0.000 0.728 131 A CB 0.040 18.904 19.000 -0.227 0.000 0.814 131 A HN 0.683 nan 8.150 nan 0.000 0.464 132 L N -1.040 120.068 121.223 -0.192 0.000 4.834 132 L HA 0.213 4.553 4.340 0.000 0.000 0.241 132 L C -0.984 175.761 176.870 -0.209 0.000 1.063 132 L CA 0.023 54.666 54.840 -0.328 0.000 0.963 132 L CB 1.238 42.984 42.059 -0.521 0.000 1.648 132 L HN 0.364 nan 8.230 nan 0.000 0.392 133 T N -2.051 112.430 114.554 -0.122 0.000 2.812 133 T HA 0.419 4.769 4.350 0.000 0.000 0.294 133 T C 0.089 174.809 174.700 0.033 0.000 1.159 133 T CA -0.690 61.392 62.100 -0.030 0.000 1.008 133 T CB 1.846 70.743 68.868 0.049 0.000 1.289 133 T HN 0.466 nan 8.240 nan 0.000 0.514 134 D N -0.473 119.997 120.400 0.117 0.000 2.218 134 D HA -0.045 4.595 4.640 0.000 0.000 0.204 134 D C 1.498 177.902 176.300 0.173 0.000 0.976 134 D CA 1.454 55.541 54.000 0.145 0.000 0.853 134 D CB -0.204 40.706 40.800 0.183 0.000 0.939 134 D HN 0.744 nan 8.370 nan 0.000 0.481 135 H N -0.310 118.820 119.070 0.101 0.000 2.431 135 H HA 0.241 4.797 4.556 0.000 0.000 0.295 135 H C 0.310 175.769 175.328 0.218 0.000 1.038 135 H CA 0.858 57.012 56.048 0.176 0.000 1.360 135 H CB 0.623 30.458 29.762 0.122 0.000 1.433 135 H HN -0.021 nan 8.280 nan 0.000 0.536 136 E N -1.355 118.877 120.200 0.054 0.000 2.445 136 E HA 0.166 4.516 4.350 0.000 0.000 0.279 136 E C -1.419 175.226 176.600 0.074 0.000 1.018 136 E CA -0.730 55.671 56.400 0.002 0.000 0.816 136 E CB 2.003 31.695 29.700 -0.014 0.000 1.356 136 E HN 0.367 nan 8.360 nan 0.000 0.462 137 H N 1.740 120.788 119.070 -0.036 0.000 2.696 137 H HA 0.181 4.737 4.556 0.000 0.000 0.221 137 H C -2.018 173.303 175.328 -0.010 0.000 1.399 137 H CA -1.870 54.168 56.048 -0.017 0.000 1.408 137 H CB 0.941 30.688 29.762 -0.026 0.000 1.853 137 H HN 0.224 nan 8.280 nan 0.000 0.546 138 P HA -0.162 nan 4.420 nan 0.000 0.216 138 P C 1.241 178.551 177.300 0.016 0.000 1.150 138 P CA 1.040 64.171 63.100 0.051 0.000 0.837 138 P CB 0.272 32.010 31.700 0.063 0.000 0.786 139 C N -0.719 118.621 119.300 0.066 0.000 2.435 139 C HA -0.073 4.387 4.460 0.000 0.000 0.279 139 C C 3.008 177.914 174.990 -0.140 0.000 1.321 139 C CA 1.035 60.053 59.018 0.001 0.000 1.752 139 C CB -1.777 26.021 27.740 0.097 0.000 1.959 139 C HN 0.247 nan 8.230 nan 0.000 0.500 140 Q N 1.172 120.753 119.800 -0.364 0.000 2.084 140 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 140 Q C 2.037 177.928 176.000 -0.180 0.000 0.978 140 Q CA 2.089 57.627 55.803 -0.441 0.000 0.844 140 Q CB -0.431 27.767 28.738 -0.899 0.000 0.898 140 Q HN 0.460 nan 8.270 nan 0.000 0.426 141 V N 0.521 120.346 119.914 -0.148 0.000 2.427 141 V HA -0.221 3.899 4.120 0.000 0.000 0.248 141 V C 2.402 178.473 176.094 -0.038 0.000 1.051 141 V CA 1.503 63.759 62.300 -0.073 0.000 1.048 141 V CB -0.919 30.851 31.823 -0.089 0.000 0.666 141 V HN 0.517 nan 8.190 nan 0.000 0.456 142 V N -0.375 119.513 119.914 -0.043 0.000 2.392 142 V HA -0.199 3.921 4.120 0.000 0.000 0.249 142 V C 2.497 178.586 176.094 -0.007 0.000 1.059 142 V CA 2.030 64.317 62.300 -0.021 0.000 1.051 142 V CB -1.541 30.269 31.823 -0.022 0.000 0.658 142 V HN 0.394 nan 8.190 nan 0.000 0.455 143 A N 0.469 123.274 122.820 -0.025 0.000 1.969 143 A HA -0.173 4.147 4.320 0.000 0.000 0.218 143 A C 1.957 179.558 177.584 0.029 0.000 1.169 143 A CA 1.791 53.825 52.037 -0.006 0.000 0.635 143 A CB -0.713 18.262 19.000 -0.042 0.000 0.810 143 A HN 0.608 nan 8.150 nan 0.000 0.445 144 D N -0.120 120.305 120.400 0.041 0.000 2.117 144 D HA -0.095 4.545 4.640 0.000 0.000 0.198 144 D C 1.743 178.098 176.300 0.091 0.000 0.982 144 D CA 0.790 54.849 54.000 0.098 0.000 0.828 144 D CB -0.282 40.632 40.800 0.191 0.000 0.967 144 D HN 0.238 nan 8.370 nan 0.000 0.464 145 L N 0.959 122.218 121.223 0.059 0.000 2.083 145 L HA -0.075 4.265 4.340 0.000 0.000 0.209 145 L C 2.411 179.324 176.870 0.072 0.000 1.083 145 L CA 0.965 55.838 54.840 0.054 0.000 0.752 145 L CB -1.096 40.974 42.059 0.018 0.000 0.899 145 L HN 0.098 nan 8.230 nan 0.000 0.433 146 L N -1.189 120.076 121.223 0.069 0.000 2.056 146 L HA -0.239 4.101 4.340 0.000 0.000 0.207 146 L C 2.308 179.234 176.870 0.093 0.000 1.078 146 L CA 1.516 56.407 54.840 0.085 0.000 0.749 146 L CB -0.292 41.817 42.059 0.082 0.000 0.901 146 L HN 0.296 nan 8.230 nan 0.000 0.433 147 T N 0.174 114.780 114.554 0.086 0.000 2.746 147 T HA -0.185 4.165 4.350 0.000 0.000 0.267 147 T C 1.856 176.625 174.700 0.115 0.000 1.039 147 T CA 1.565 63.716 62.100 0.085 0.000 1.142 147 T CB -0.230 68.678 68.868 0.067 0.000 0.866 147 T HN 0.243 nan 8.240 nan 0.000 0.444 148 I N 0.952 121.613 120.570 0.151 0.000 2.179 148 I HA -0.195 3.975 4.170 0.000 0.000 0.242 148 I C 2.787 179.059 176.117 0.260 0.000 1.088 148 I CA 1.270 62.718 61.300 0.247 0.000 1.357 148 I CB -0.322 37.794 38.000 0.193 0.000 1.051 148 I HN 0.099 nan 8.210 nan 0.000 0.409 149 R N 1.740 122.337 120.500 0.162 0.000 2.105 149 R HA -0.202 4.138 4.340 0.000 0.000 0.239 149 R C 1.846 178.208 176.300 0.103 0.000 1.135 149 R CA 1.714 57.892 56.100 0.130 0.000 0.967 149 R CB -0.466 29.887 30.300 0.089 0.000 0.861 149 R HN 0.415 nan 8.270 nan 0.000 0.442 150 E N -0.884 119.370 120.200 0.090 0.000 2.418 150 E HA -0.073 4.277 4.350 0.000 0.000 0.197 150 E C 0.718 177.311 176.600 -0.013 0.000 1.026 150 E CA 0.991 57.422 56.400 0.052 0.000 0.862 150 E CB 0.043 29.775 29.700 0.054 0.000 0.799 150 E HN 0.514 nan 8.360 nan 0.000 0.518 151 N N -1.216 117.462 118.700 -0.038 0.000 2.227 151 N HA 0.123 4.863 4.740 0.000 0.000 0.196 151 N C 0.245 175.393 175.510 -0.603 0.000 1.142 151 N CA 0.186 53.062 53.050 -0.289 0.000 0.887 151 N CB 0.574 38.858 38.487 -0.338 0.000 1.022 151 N HN 0.015 nan 8.380 nan 0.000 0.500 152 F N -1.385 118.563 119.950 -0.003 0.000 2.871 152 F HA 0.358 4.885 4.527 0.000 0.000 0.344 152 F C 1.492 177.274 175.800 -0.030 0.000 1.078 152 F CA -0.185 57.800 58.000 -0.025 0.000 1.149 152 F CB 0.863 39.832 39.000 -0.050 0.000 1.087 152 F HN -0.056 nan 8.300 nan 0.000 0.557 153 G N 2.003 110.868 108.800 0.110 0.000 2.187 153 G HA2 -0.318 3.642 3.960 0.000 0.000 0.261 153 G HA3 -0.318 3.642 3.960 0.000 0.000 0.261 153 G C 0.196 175.127 174.900 0.052 0.000 1.000 153 G CA 0.755 45.887 45.100 0.054 0.000 0.718 153 G HN 0.602 nan 8.290 nan 0.000 0.519 154 R N -2.972 117.580 120.500 0.086 0.000 2.774 154 R HA 0.725 5.065 4.340 0.000 0.000 0.279 154 R C 0.090 176.418 176.300 0.048 0.000 1.022 154 R CA -0.809 55.319 56.100 0.047 0.000 0.855 154 R CB 0.177 30.488 30.300 0.018 0.000 1.279 154 R HN 0.104 nan 8.270 nan 0.000 0.485 155 L N -0.402 120.839 121.223 0.030 0.000 2.641 155 L HA 0.516 4.857 4.340 0.000 0.000 0.207 155 L C 0.724 177.590 176.870 -0.007 0.000 1.049 155 L CA 0.216 55.068 54.840 0.021 0.000 0.866 155 L CB 0.198 42.298 42.059 0.069 0.000 1.264 155 L HN 0.823 nan 8.230 nan 0.000 0.483 156 A N 0.427 123.257 122.820 0.016 0.000 2.511 156 A HA 0.398 4.718 4.320 0.000 0.000 0.242 156 A C 1.302 178.870 177.584 -0.027 0.000 1.069 156 A CA 0.909 52.949 52.037 0.006 0.000 0.763 156 A CB -0.277 18.732 19.000 0.016 0.000 1.001 156 A HN 0.689 nan 8.150 nan 0.000 0.498 157 G N 0.882 109.669 108.800 -0.022 0.000 2.268 157 G HA2 -0.179 3.781 3.960 0.000 0.000 0.240 157 G HA3 -0.179 3.781 3.960 0.000 0.000 0.240 157 G C 0.212 175.086 174.900 -0.043 0.000 1.010 157 G CA 0.203 45.287 45.100 -0.027 0.000 0.618 157 G HN 0.691 nan 8.290 nan 0.000 0.516 158 L N 0.488 121.650 121.223 -0.102 0.000 2.476 158 L HA 0.575 4.915 4.340 0.000 0.000 0.255 158 L C 0.752 177.674 176.870 0.087 0.000 1.218 158 L CA 0.191 54.957 54.840 -0.123 0.000 0.819 158 L CB 0.896 42.762 42.059 -0.321 0.000 1.119 158 L HN 0.321 nan 8.230 nan 0.000 0.485 159 K N 1.584 122.154 120.400 0.282 0.000 2.376 159 K HA 0.481 4.801 4.320 0.000 0.000 0.257 159 K C -1.583 175.033 176.600 0.026 0.000 0.939 159 K CA -0.701 55.635 56.287 0.082 0.000 0.809 159 K CB 1.690 34.188 32.500 -0.002 0.000 1.121 159 K HN 0.298 nan 8.250 nan 0.000 0.425 160 L N 3.417 124.653 121.223 0.021 0.000 2.341 160 L HA 0.649 4.990 4.340 0.000 0.000 0.278 160 L C -1.369 175.531 176.870 0.051 0.000 1.005 160 L CA -0.297 54.567 54.840 0.039 0.000 0.818 160 L CB 1.449 43.535 42.059 0.045 0.000 1.259 160 L HN 0.694 nan 8.230 nan 0.000 0.418 161 A N 4.775 127.634 122.820 0.066 0.000 2.287 161 A HA 0.523 4.844 4.320 0.000 0.000 0.317 161 A C -1.703 175.960 177.584 0.132 0.000 1.220 161 A CA -0.433 51.650 52.037 0.076 0.000 0.835 161 A CB 0.340 19.355 19.000 0.024 0.000 1.180 161 A HN 0.714 nan 8.150 nan 0.000 0.500 162 Y N 3.326 123.646 120.300 0.033 0.000 2.328 162 Y HA 0.532 5.082 4.550 0.000 0.000 0.337 162 Y C -0.247 175.704 175.900 0.086 0.000 1.008 162 Y CA -0.621 57.507 58.100 0.047 0.000 1.129 162 Y CB 1.643 40.075 38.460 -0.046 0.000 1.185 162 Y HN 0.765 nan 8.280 nan 0.000 0.476 163 V N 4.301 123.944 119.914 -0.452 0.000 2.540 163 V HA 1.043 5.163 4.120 0.000 0.000 0.302 163 V C 0.000 175.933 176.094 -0.268 0.000 1.035 163 V CA 0.151 62.364 62.300 -0.144 0.000 0.873 163 V CB 0.852 32.680 31.823 0.009 0.000 0.992 163 V HN 1.302 nan 8.190 nan 0.000 0.428 164 G N 3.597 112.394 108.800 -0.005 0.000 2.204 164 G HA2 0.002 3.962 3.960 0.000 0.000 0.153 164 G HA3 0.002 3.962 3.960 0.000 0.000 0.153 164 G C -1.165 173.830 174.900 0.158 0.000 1.295 164 G CA 0.122 45.262 45.100 0.067 0.000 1.257 164 G HN 1.118 nan 8.290 nan 0.000 0.495 165 D N 1.378 121.939 120.400 0.269 0.000 2.249 165 D HA 0.527 5.167 4.640 0.000 0.000 0.246 165 D C 0.905 177.410 176.300 0.343 0.000 1.114 165 D CA 0.638 54.839 54.000 0.335 0.000 0.854 165 D CB 0.988 41.911 40.800 0.205 0.000 1.132 165 D HN 0.906 nan 8.370 nan 0.000 0.461 166 G N 3.998 112.943 108.800 0.242 0.000 2.821 166 G HA2 0.145 4.105 3.960 0.000 0.000 0.289 166 G HA3 0.145 4.105 3.960 0.000 0.000 0.289 166 G C 0.363 175.182 174.900 -0.135 0.000 0.771 166 G CA -0.539 44.590 45.100 0.048 0.000 1.908 166 G HN 0.589 nan 8.290 nan 0.000 0.539 167 N N 0.571 119.120 118.700 -0.251 0.000 2.752 167 N HA 0.143 4.883 4.740 0.000 0.000 0.316 167 N C 1.473 176.585 175.510 -0.664 0.000 1.343 167 N CA -0.461 52.386 53.050 -0.339 0.000 0.875 167 N CB 0.105 38.533 38.487 -0.098 0.000 1.120 167 N HN 0.166 nan 8.380 nan 0.000 0.562 168 N N -0.457 118.029 118.700 -0.357 0.000 2.104 168 N HA -0.206 4.534 4.740 0.000 0.000 0.190 168 N C 1.604 176.994 175.510 -0.201 0.000 1.024 168 N CA 2.336 55.236 53.050 -0.251 0.000 0.853 168 N CB -1.301 37.148 38.487 -0.063 0.000 1.008 168 N HN 0.476 nan 8.380 nan 0.000 0.424 169 V N -1.752 118.066 119.914 -0.159 0.000 2.358 169 V HA 0.089 4.209 4.120 0.000 0.000 0.246 169 V C 2.403 178.258 176.094 -0.397 0.000 1.047 169 V CA 1.726 63.923 62.300 -0.171 0.000 1.035 169 V CB -1.316 30.470 31.823 -0.061 0.000 0.658 169 V HN 0.401 nan 8.190 nan 0.000 0.452 170 A N -0.069 122.373 122.820 -0.629 0.000 1.940 170 A HA -0.247 4.073 4.320 0.000 0.000 0.219 170 A C 1.998 179.365 177.584 -0.362 0.000 1.176 170 A CA 2.202 53.755 52.037 -0.806 0.000 0.631 170 A CB -1.211 17.213 19.000 -0.960 0.000 0.814 170 A HN 0.839 nan 8.150 nan 0.000 0.446 171 H N -1.035 117.851 119.070 -0.306 0.000 2.321 171 H HA -0.066 4.490 4.556 0.000 0.000 0.300 171 H C 2.510 177.708 175.328 -0.217 0.000 1.087 171 H CA 1.110 57.007 56.048 -0.251 0.000 1.319 171 H CB 0.078 29.646 29.762 -0.324 0.000 1.379 171 H HN 0.499 nan 8.280 nan 0.000 0.501 172 S N 0.437 116.092 115.700 -0.074 0.000 2.423 172 S HA -0.076 4.394 4.470 0.000 0.000 0.231 172 S C 2.149 176.676 174.600 -0.121 0.000 1.014 172 S CA 0.582 58.732 58.200 -0.083 0.000 0.965 172 S CB -0.054 63.108 63.200 -0.063 0.000 0.785 172 S HN 0.249 nan 8.310 nan 0.000 0.495 173 L N 0.780 121.885 121.223 -0.196 0.000 2.072 173 L HA -0.034 4.306 4.340 0.000 0.000 0.205 173 L C 2.163 178.948 176.870 -0.142 0.000 1.079 173 L CA 0.845 55.555 54.840 -0.216 0.000 0.752 173 L CB -0.506 41.331 42.059 -0.370 0.000 0.906 173 L HN 0.291 nan 8.230 nan 0.000 0.436 174 L N -0.427 120.720 121.223 -0.127 0.000 1.989 174 L HA -0.277 4.063 4.340 0.000 0.000 0.211 174 L C 2.528 179.363 176.870 -0.058 0.000 1.071 174 L CA 1.506 56.300 54.840 -0.077 0.000 0.749 174 L CB -0.546 41.480 42.059 -0.056 0.000 0.890 174 L HN 0.254 nan 8.230 nan 0.000 0.431 175 L N -0.753 120.435 121.223 -0.059 0.000 1.994 175 L HA -0.136 4.204 4.340 0.000 0.000 0.208 175 L C 2.716 179.559 176.870 -0.045 0.000 1.071 175 L CA 1.489 56.303 54.840 -0.044 0.000 0.745 175 L CB -1.316 40.719 42.059 -0.040 0.000 0.892 175 L HN 0.330 nan 8.230 nan 0.000 0.431 176 G N -0.618 108.148 108.800 -0.057 0.000 2.459 176 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 176 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 176 G C 1.645 176.511 174.900 -0.057 0.000 1.183 176 G CA 1.032 46.096 45.100 -0.060 0.000 0.776 176 G HN 0.402 nan 8.290 nan 0.000 0.552 177 C N 0.973 120.241 119.300 -0.053 0.000 2.413 177 C HA 0.094 4.554 4.460 0.000 0.000 0.277 177 C C 3.569 178.545 174.990 -0.023 0.000 1.228 177 C CA 0.995 59.992 59.018 -0.036 0.000 1.731 177 C CB -1.114 26.605 27.740 -0.035 0.000 2.042 177 C HN 0.591 nan 8.230 nan 0.000 0.468 178 A N 0.705 123.511 122.820 -0.024 0.000 1.892 178 A HA -0.277 4.043 4.320 0.000 0.000 0.218 178 A C 2.091 179.672 177.584 -0.005 0.000 1.188 178 A CA 2.153 54.183 52.037 -0.012 0.000 0.631 178 A CB -0.543 18.449 19.000 -0.014 0.000 0.822 178 A HN 0.734 nan 8.150 nan 0.000 0.447 179 K N -0.492 119.897 120.400 -0.019 0.000 2.211 179 K HA -0.055 4.265 4.320 0.000 0.000 0.203 179 K C 1.387 177.982 176.600 -0.008 0.000 1.050 179 K CA 1.416 57.691 56.287 -0.019 0.000 0.945 179 K CB -0.216 32.252 32.500 -0.052 0.000 0.732 179 K HN 0.561 nan 8.250 nan 0.000 0.451 180 V N -2.936 116.964 119.914 -0.023 0.000 3.514 180 V HA 0.385 4.505 4.120 0.000 0.000 0.301 180 V C 0.843 176.993 176.094 0.093 0.000 1.346 180 V CA 0.216 62.542 62.300 0.044 0.000 1.156 180 V CB -0.370 31.442 31.823 -0.019 0.000 1.029 180 V HN 0.372 nan 8.190 nan 0.000 0.428 181 G N 0.470 109.303 108.800 0.055 0.000 2.153 181 G HA2 -0.343 3.618 3.960 0.000 0.000 0.252 181 G HA3 -0.343 3.618 3.960 0.000 0.000 0.252 181 G C -0.005 174.907 174.900 0.019 0.000 0.994 181 G CA 0.637 45.760 45.100 0.038 0.000 0.698 181 G HN 0.706 nan 8.290 nan 0.000 0.521 182 M N 1.769 121.375 119.600 0.010 0.000 2.188 182 M HA 0.555 5.035 4.480 0.000 0.000 0.357 182 M C 0.438 176.739 176.300 0.002 0.000 1.204 182 M CA -0.289 55.010 55.300 -0.001 0.000 1.095 182 M CB 0.782 33.376 32.600 -0.010 0.000 1.604 182 M HN 0.088 nan 8.290 nan 0.000 0.464 183 S N 5.362 121.067 115.700 0.009 0.000 2.580 183 S HA 0.524 4.994 4.470 0.000 0.000 0.274 183 S C -0.481 174.126 174.600 0.011 0.000 1.329 183 S CA -0.607 57.601 58.200 0.012 0.000 1.036 183 S CB 0.703 63.914 63.200 0.018 0.000 0.919 183 S HN 0.722 nan 8.310 nan 0.000 0.515 184 I N 1.495 122.071 120.570 0.010 0.000 2.619 184 I HA 0.680 4.850 4.170 0.000 0.000 0.292 184 I C -1.224 174.909 176.117 0.026 0.000 1.100 184 I CA -0.807 60.501 61.300 0.014 0.000 1.043 184 I CB 1.539 39.537 38.000 -0.004 0.000 1.239 184 I HN 0.672 nan 8.210 nan 0.000 0.420 185 A N 7.066 129.912 122.820 0.043 0.000 2.332 185 A HA 0.617 4.937 4.320 0.000 0.000 0.300 185 A C -1.484 176.159 177.584 0.099 0.000 1.153 185 A CA -0.517 51.555 52.037 0.058 0.000 0.764 185 A CB 1.559 20.587 19.000 0.047 0.000 1.174 185 A HN 0.585 nan 8.150 nan 0.000 0.467 186 V N 3.142 123.124 119.914 0.114 0.000 2.347 186 V HA 0.743 4.863 4.120 0.000 0.000 0.280 186 V C 0.145 176.354 176.094 0.192 0.000 1.021 186 V CA 0.007 62.419 62.300 0.187 0.000 0.847 186 V CB 1.037 32.944 31.823 0.139 0.000 0.990 186 V HN 1.389 nan 8.190 nan 0.000 0.444 187 A N 5.239 128.202 122.820 0.237 0.000 2.287 187 A HA 0.886 5.206 4.320 0.000 0.000 0.317 187 A C 0.107 177.872 177.584 0.302 0.000 1.220 187 A CA 0.106 52.314 52.037 0.284 0.000 0.835 187 A CB 1.163 20.334 19.000 0.284 0.000 1.180 187 A HN 1.264 nan 8.150 nan 0.000 0.500 188 T N 0.152 114.808 114.554 0.171 0.000 2.841 188 T HA 0.802 5.152 4.350 0.000 0.000 0.296 188 T C -3.301 171.219 174.700 -0.302 0.000 1.166 188 T CA -2.093 59.865 62.100 -0.236 0.000 1.007 188 T CB 1.629 70.507 68.868 0.015 0.000 1.253 188 T HN 0.237 nan 8.240 nan 0.000 0.511 189 P HA 0.278 nan 4.420 nan 0.000 0.274 189 P C 0.890 178.200 177.300 0.018 0.000 1.237 189 P CA -0.355 62.561 63.100 -0.307 0.000 0.793 189 P CB 0.518 31.743 31.700 -0.791 0.000 0.977 190 E N 1.718 121.948 120.200 0.049 0.000 2.132 190 E HA -0.258 4.092 4.350 0.000 0.000 0.218 190 E C 1.443 178.070 176.600 0.047 0.000 1.058 190 E CA 2.260 58.692 56.400 0.054 0.000 0.882 190 E CB -0.880 28.837 29.700 0.028 0.000 0.774 190 E HN 0.641 nan 8.360 nan 0.000 0.467 191 G N -1.860 106.968 108.800 0.046 0.000 3.371 191 G HA2 0.108 4.068 3.960 0.000 0.000 0.248 191 G HA3 0.108 4.068 3.960 0.000 0.000 0.248 191 G C -0.019 174.649 174.900 -0.387 0.000 1.161 191 G CA -0.346 44.652 45.100 -0.170 0.000 0.796 191 G HN 0.175 nan 8.290 nan 0.000 0.539 192 F N 1.426 121.340 119.950 -0.060 0.000 2.791 192 F HA 0.229 4.756 4.527 0.000 0.000 0.308 192 F C 1.422 177.234 175.800 0.021 0.000 1.138 192 F CA -0.991 57.008 58.000 -0.001 0.000 1.294 192 F CB -0.003 39.005 39.000 0.013 0.000 0.975 192 F HN -0.006 nan 8.300 nan 0.000 0.512 193 T N -0.274 114.353 114.554 0.121 0.000 2.860 193 T HA 0.325 4.675 4.350 0.000 0.000 0.299 193 T C -2.143 172.630 174.700 0.121 0.000 1.045 193 T CA -1.473 60.692 62.100 0.108 0.000 1.071 193 T CB 1.169 70.080 68.868 0.071 0.000 0.985 193 T HN -0.066 nan 8.240 nan 0.000 0.537 194 P HA 0.172 nan 4.420 nan 0.000 0.274 194 P C -0.383 177.036 177.300 0.199 0.000 1.246 194 P CA -0.465 62.781 63.100 0.243 0.000 0.795 194 P CB 0.394 32.223 31.700 0.215 0.000 1.006 195 D N 1.441 121.985 120.400 0.240 0.000 2.520 195 D HA -0.031 4.609 4.640 0.000 0.000 0.243 195 D C -1.407 174.877 176.300 -0.028 0.000 1.160 195 D CA -1.265 52.744 54.000 0.015 0.000 0.877 195 D CB 0.271 40.980 40.800 -0.153 0.000 1.150 195 D HN 0.093 nan 8.370 nan 0.000 0.494 196 P HA -0.153 nan 4.420 nan 0.000 0.216 196 P C 0.909 178.196 177.300 -0.022 0.000 1.150 196 P CA 1.832 64.928 63.100 -0.006 0.000 0.843 196 P CB 0.159 31.858 31.700 -0.002 0.000 0.787 197 A N -0.438 122.363 122.820 -0.031 0.000 1.930 197 A HA -0.141 4.179 4.320 0.000 0.000 0.217 197 A C 2.267 179.824 177.584 -0.045 0.000 1.175 197 A CA 2.002 54.020 52.037 -0.032 0.000 0.627 197 A CB -1.779 17.204 19.000 -0.028 0.000 0.815 197 A HN 0.212 nan 8.150 nan 0.000 0.443 198 V N -2.863 116.996 119.914 -0.090 0.000 2.453 198 V HA -0.101 4.019 4.120 0.000 0.000 0.247 198 V C 2.095 178.146 176.094 -0.073 0.000 1.048 198 V CA 2.469 64.698 62.300 -0.119 0.000 1.049 198 V CB -0.908 30.732 31.823 -0.304 0.000 0.672 198 V HN 0.330 nan 8.190 nan 0.000 0.457 199 S N 1.194 116.862 115.700 -0.052 0.000 2.368 199 S HA -0.018 4.452 4.470 0.000 0.000 0.225 199 S C 2.270 176.861 174.600 -0.016 0.000 1.030 199 S CA 1.695 59.883 58.200 -0.021 0.000 0.999 199 S CB -0.633 62.566 63.200 -0.001 0.000 0.844 199 S HN 0.943 nan 8.310 nan 0.000 0.459 200 A N 1.757 124.567 122.820 -0.016 0.000 1.898 200 A HA -0.081 4.239 4.320 0.000 0.000 0.216 200 A C 2.051 179.628 177.584 -0.011 0.000 1.181 200 A CA 1.754 53.785 52.037 -0.011 0.000 0.620 200 A CB -0.492 18.502 19.000 -0.010 0.000 0.819 200 A HN 0.351 nan 8.150 nan 0.000 0.442 201 R N 0.342 120.832 120.500 -0.016 0.000 2.092 201 R HA 0.040 4.380 4.340 0.000 0.000 0.231 201 R C 2.040 178.332 176.300 -0.013 0.000 1.119 201 R CA 1.881 57.973 56.100 -0.013 0.000 0.970 201 R CB -0.887 29.404 30.300 -0.015 0.000 0.864 201 R HN 0.364 nan 8.270 nan 0.000 0.440 202 A N -0.519 122.289 122.820 -0.019 0.000 1.898 202 A HA -0.073 4.247 4.320 0.000 0.000 0.216 202 A C 2.253 179.831 177.584 -0.009 0.000 1.181 202 A CA 1.766 53.792 52.037 -0.018 0.000 0.620 202 A CB -0.757 18.229 19.000 -0.024 0.000 0.819 202 A HN 0.419 nan 8.150 nan 0.000 0.442 203 S N -0.650 115.046 115.700 -0.007 0.000 2.382 203 S HA -0.185 4.285 4.470 0.000 0.000 0.228 203 S C 1.950 176.550 174.600 -0.001 0.000 1.027 203 S CA 1.402 59.601 58.200 -0.002 0.000 0.991 203 S CB -0.275 62.925 63.200 0.000 0.000 0.823 203 S HN 0.749 nan 8.310 nan 0.000 0.469 204 E N 0.703 120.901 120.200 -0.002 0.000 2.153 204 E HA -0.119 4.231 4.350 0.000 0.000 0.194 204 E C 1.848 178.448 176.600 0.001 0.000 0.988 204 E CA 0.905 57.304 56.400 -0.001 0.000 0.811 204 E CB -0.102 29.597 29.700 -0.002 0.000 0.746 204 E HN 0.514 nan 8.360 nan 0.000 0.466 205 I N 0.687 121.257 120.570 -0.000 0.000 2.333 205 I HA -0.139 4.031 4.170 0.000 0.000 0.246 205 I C 2.589 178.709 176.117 0.005 0.000 1.106 205 I CA 0.770 62.071 61.300 0.002 0.000 1.411 205 I CB -0.273 37.727 38.000 -0.001 0.000 1.082 205 I HN 0.125 nan 8.210 nan 0.000 0.420 206 A N 1.057 123.879 122.820 0.003 0.000 1.978 206 A HA -0.148 4.172 4.320 0.000 0.000 0.220 206 A C 2.400 179.988 177.584 0.007 0.000 1.170 206 A CA 1.825 53.866 52.037 0.006 0.000 0.636 206 A CB -1.435 17.568 19.000 0.004 0.000 0.810 206 A HN 0.471 nan 8.150 nan 0.000 0.448 207 G N -0.563 108.240 108.800 0.006 0.000 2.462 207 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 207 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 207 G C 1.632 176.536 174.900 0.006 0.000 1.121 207 G CA 0.923 46.026 45.100 0.006 0.000 0.758 207 G HN 0.632 nan 8.290 nan 0.000 0.559 208 R N -0.427 120.078 120.500 0.008 0.000 2.334 208 R HA 0.110 4.450 4.340 0.000 0.000 0.212 208 R C 1.939 178.247 176.300 0.012 0.000 0.897 208 R CA 0.995 57.100 56.100 0.009 0.000 1.056 208 R CB 0.279 30.584 30.300 0.009 0.000 1.046 208 R HN 0.399 nan 8.270 nan 0.000 0.513 209 T N -3.476 111.087 114.554 0.015 0.000 3.054 209 T HA 0.212 4.562 4.350 0.000 0.000 0.255 209 T C 1.314 176.024 174.700 0.016 0.000 1.035 209 T CA 0.390 62.503 62.100 0.021 0.000 0.941 209 T CB 0.984 69.871 68.868 0.031 0.000 1.026 209 T HN 0.267 nan 8.240 nan 0.000 0.533 210 G N 1.218 110.025 108.800 0.012 0.000 2.143 210 G HA2 -0.008 3.952 3.960 0.000 0.000 0.248 210 G HA3 -0.008 3.952 3.960 0.000 0.000 0.248 210 G C 0.243 175.150 174.900 0.011 0.000 0.991 210 G CA -0.035 45.071 45.100 0.010 0.000 0.689 210 G HN 1.198 nan 8.290 nan 0.000 0.522 211 A N -0.612 122.215 122.820 0.011 0.000 2.282 211 A HA 0.812 5.132 4.320 0.000 0.000 0.319 211 A C 0.183 177.773 177.584 0.010 0.000 1.121 211 A CA 0.073 52.116 52.037 0.011 0.000 0.836 211 A CB 1.025 20.031 19.000 0.010 0.000 1.146 211 A HN 0.563 nan 8.150 nan 0.000 0.494 212 E N 0.696 120.902 120.200 0.011 0.000 2.171 212 E HA 0.553 4.904 4.350 0.000 0.000 0.271 212 E C -1.684 174.922 176.600 0.011 0.000 0.916 212 E CA -0.490 55.916 56.400 0.011 0.000 0.774 212 E CB 1.531 31.239 29.700 0.013 0.000 1.128 212 E HN 0.354 nan 8.360 nan 0.000 0.403 213 V N 4.809 124.730 119.914 0.010 0.000 2.409 213 V HA 0.293 4.413 4.120 0.000 0.000 0.291 213 V C -0.606 175.498 176.094 0.017 0.000 1.020 213 V CA -0.614 61.692 62.300 0.011 0.000 0.848 213 V CB 1.502 33.328 31.823 0.005 0.000 0.990 213 V HN 0.717 nan 8.190 nan 0.000 0.430 214 Q N 3.741 123.555 119.800 0.025 0.000 2.310 214 Q HA 0.551 4.891 4.340 0.000 0.000 0.270 214 Q C -1.115 174.913 176.000 0.046 0.000 1.025 214 Q CA -0.725 55.097 55.803 0.033 0.000 0.772 214 Q CB 3.061 31.820 28.738 0.035 0.000 1.253 214 Q HN 0.708 nan 8.270 nan 0.000 0.450 215 I N 4.363 124.962 120.570 0.047 0.000 2.330 215 I HA 0.357 4.527 4.170 0.000 0.000 0.286 215 I C -1.622 174.537 176.117 0.071 0.000 1.025 215 I CA -0.078 61.260 61.300 0.062 0.000 1.197 215 I CB 0.128 38.160 38.000 0.052 0.000 1.358 215 I HN 0.550 nan 8.210 nan 0.000 0.467 216 L N 6.109 127.388 121.223 0.093 0.000 2.260 216 L HA 0.646 4.986 4.340 0.000 0.000 0.265 216 L C 0.798 177.752 176.870 0.141 0.000 1.015 216 L CA -1.007 53.892 54.840 0.100 0.000 0.826 216 L CB 1.270 43.383 42.059 0.091 0.000 1.373 216 L HN 0.484 nan 8.230 nan 0.000 0.450 217 R N -0.302 120.282 120.500 0.140 0.000 2.257 217 R HA 0.094 4.434 4.340 0.000 0.000 0.195 217 R C -0.068 176.344 176.300 0.187 0.000 0.921 217 R CA 0.172 56.388 56.100 0.193 0.000 1.069 217 R CB 0.246 30.624 30.300 0.130 0.000 1.115 217 R HN 0.595 nan 8.270 nan 0.000 0.571 218 D N 1.621 122.082 120.400 0.103 0.000 2.339 218 D HA 0.104 4.744 4.640 0.000 0.000 0.241 218 D C -1.614 174.713 176.300 0.045 0.000 1.183 218 D CA -2.476 51.556 54.000 0.053 0.000 0.859 218 D CB 1.665 42.505 40.800 0.067 0.000 1.067 218 D HN 0.055 nan 8.370 nan 0.000 0.484 219 P HA -0.152 nan 4.420 nan 0.000 0.217 219 P C 1.379 178.571 177.300 -0.179 0.000 1.150 219 P CA 0.901 63.913 63.100 -0.146 0.000 0.832 219 P CB 0.028 31.499 31.700 -0.382 0.000 0.787 220 F N 0.694 120.602 119.950 -0.071 0.000 2.293 220 F HA -0.101 4.426 4.527 0.000 0.000 0.300 220 F C 2.651 178.435 175.800 -0.027 0.000 1.086 220 F CA 1.276 59.249 58.000 -0.045 0.000 1.375 220 F CB -1.018 37.952 39.000 -0.051 0.000 1.045 220 F HN -0.013 nan 8.300 nan 0.000 0.516 221 E N 0.885 121.168 120.200 0.139 0.000 2.047 221 E HA -0.131 4.219 4.350 0.000 0.000 0.191 221 E C 2.216 178.843 176.600 0.044 0.000 0.987 221 E CA 1.426 57.875 56.400 0.081 0.000 0.799 221 E CB -0.503 29.238 29.700 0.068 0.000 0.752 221 E HN 0.179 nan 8.360 nan 0.000 0.449 222 A N 0.759 123.600 122.820 0.035 0.000 1.933 222 A HA -0.014 4.306 4.320 0.000 0.000 0.218 222 A C 2.392 179.973 177.584 -0.006 0.000 1.175 222 A CA 2.047 54.098 52.037 0.023 0.000 0.628 222 A CB -0.926 18.100 19.000 0.044 0.000 0.814 222 A HN 0.383 nan 8.150 nan 0.000 0.444 223 A N -0.838 121.960 122.820 -0.037 0.000 2.119 223 A HA 0.061 4.382 4.320 0.000 0.000 0.216 223 A C 1.476 179.035 177.584 -0.041 0.000 1.152 223 A CA 0.275 52.276 52.037 -0.059 0.000 0.708 223 A CB -0.353 18.571 19.000 -0.128 0.000 0.805 223 A HN 0.463 nan 8.150 nan 0.000 0.460 224 R N 0.185 120.679 120.500 -0.010 0.000 2.513 224 R HA 0.180 4.520 4.340 0.000 0.000 0.333 224 R C 1.192 177.462 176.300 -0.050 0.000 0.925 224 R CA 0.911 57.008 56.100 -0.006 0.000 1.072 224 R CB -0.495 29.815 30.300 0.016 0.000 0.914 224 R HN 0.727 nan 8.270 nan 0.000 0.408 225 G N 2.470 111.227 108.800 -0.071 0.000 2.187 225 G HA2 -0.361 3.599 3.960 0.000 0.000 0.261 225 G HA3 -0.361 3.599 3.960 0.000 0.000 0.261 225 G C 0.187 174.908 174.900 -0.297 0.000 1.000 225 G CA 0.296 45.310 45.100 -0.144 0.000 0.718 225 G HN 0.897 nan 8.290 nan 0.000 0.519 226 A N -0.399 122.291 122.820 -0.216 0.000 2.407 226 A HA 0.594 4.914 4.320 0.000 0.000 0.248 226 A C 1.133 178.531 177.584 -0.310 0.000 1.082 226 A CA 0.444 52.335 52.037 -0.243 0.000 0.785 226 A CB 0.203 19.147 19.000 -0.093 0.000 1.020 226 A HN 0.468 nan 8.150 nan 0.000 0.489 227 H N 0.838 119.858 119.070 -0.084 0.000 2.562 227 H HA 0.224 4.780 4.556 0.000 0.000 0.267 227 H C -0.512 174.797 175.328 -0.031 0.000 0.959 227 H CA 0.862 56.825 56.048 -0.143 0.000 1.204 227 H CB 0.243 29.679 29.762 -0.544 0.000 1.430 227 H HN 0.508 nan 8.280 nan 0.000 0.545 228 I N 1.119 121.727 120.570 0.062 0.000 2.619 228 I HA 0.198 4.368 4.170 0.000 0.000 0.292 228 I C -0.792 175.375 176.117 0.084 0.000 1.100 228 I CA -0.257 61.110 61.300 0.111 0.000 1.043 228 I CB 3.086 41.166 38.000 0.133 0.000 1.239 228 I HN -0.182 nan 8.210 nan 0.000 0.420 229 L N 5.774 127.040 121.223 0.072 0.000 2.298 229 L HA 0.497 4.837 4.340 0.000 0.000 0.284 229 L C -1.464 175.443 176.870 0.062 0.000 1.013 229 L CA -0.775 54.089 54.840 0.041 0.000 0.824 229 L CB 1.361 43.411 42.059 -0.016 0.000 1.221 229 L HN 0.497 nan 8.230 nan 0.000 0.418 230 Y N 2.434 122.704 120.300 -0.050 0.000 2.376 230 Y HA 0.618 5.168 4.550 0.000 0.000 0.340 230 Y C -0.063 175.675 175.900 -0.269 0.000 0.965 230 Y CA -0.391 57.673 58.100 -0.060 0.000 1.078 230 Y CB 2.223 40.738 38.460 0.091 0.000 1.193 230 Y HN 0.525 nan 8.280 nan 0.000 0.452 231 T N 3.462 117.964 114.554 -0.087 0.000 2.812 231 T HA 0.508 4.858 4.350 0.000 0.000 0.294 231 T C -2.109 172.332 174.700 -0.432 0.000 1.159 231 T CA -0.399 61.477 62.100 -0.372 0.000 1.008 231 T CB 1.687 70.353 68.868 -0.336 0.000 1.289 231 T HN 0.695 nan 8.240 nan 0.000 0.514 232 D N -0.171 119.969 120.400 -0.433 0.000 2.626 232 D HA 0.473 5.113 4.640 0.000 0.000 0.278 232 D C -0.698 175.394 176.300 -0.347 0.000 1.211 232 D CA -0.340 53.404 54.000 -0.427 0.000 0.903 232 D CB 1.932 42.764 40.800 0.054 0.000 1.408 232 D HN 0.417 nan 8.370 nan 0.000 0.454 233 V N 1.857 121.626 119.914 -0.242 0.000 2.872 233 V HA 0.030 4.150 4.120 0.000 0.000 0.307 233 V C 0.263 176.280 176.094 -0.127 0.000 1.072 233 V CA 0.061 62.207 62.300 -0.257 0.000 1.148 233 V CB 0.283 31.971 31.823 -0.225 0.000 0.954 233 V HN 0.401 nan 8.190 nan 0.000 0.490 234 W N 2.563 123.709 121.300 -0.256 0.000 2.184 234 W HA 0.273 4.933 4.660 0.000 0.000 0.338 234 W C 1.055 177.390 176.519 -0.307 0.000 1.257 234 W CA -0.787 56.223 57.345 -0.558 0.000 1.243 234 W CB -0.059 28.896 29.460 -0.841 0.000 1.122 234 W HN 0.696 nan 8.180 nan 0.000 0.585 246 R N 1.669 122.279 120.500 0.182 0.000 2.096 246 R HA -0.083 4.257 4.340 0.000 0.000 0.240 246 R C 2.058 178.412 176.300 0.091 0.000 1.139 246 R CA 1.850 58.048 56.100 0.163 0.000 0.952 246 R CB -0.308 30.112 30.300 0.199 0.000 0.854 246 R HN 0.209 nan 8.270 nan 0.000 0.436 247 L N 0.732 122.013 121.223 0.098 0.000 2.005 247 L HA -0.137 4.203 4.340 0.000 0.000 0.207 247 L C 0.910 177.780 176.870 0.000 0.000 1.072 247 L CA 1.171 56.061 54.840 0.084 0.000 0.744 247 L CB -0.116 42.014 42.059 0.120 0.000 0.895 247 L HN 0.278 nan 8.230 nan 0.000 0.433 248 Q N 0.421 120.233 119.800 0.019 0.000 3.141 248 Q HA 0.049 4.389 4.340 0.000 0.000 0.304 248 Q C 0.279 176.241 176.000 -0.063 0.000 1.305 248 Q CA 0.445 56.249 55.803 0.002 0.000 0.929 248 Q CB 0.493 29.261 28.738 0.049 0.000 1.701 248 Q HN 0.345 nan 8.270 nan 0.000 0.483 249 L N -2.586 118.526 121.223 -0.184 0.000 4.831 249 L HA 0.136 4.476 4.340 0.000 0.000 0.493 249 L C -0.064 176.363 176.870 -0.739 0.000 0.843 249 L CA 0.656 55.255 54.840 -0.402 0.000 2.008 249 L CB 0.275 42.061 42.059 -0.455 0.000 2.083 249 L HN 0.152 nan 8.230 nan 0.000 0.609 250 F N -0.374 119.242 119.950 -0.557 0.000 2.784 250 F HA 0.336 4.863 4.527 0.000 0.000 0.316 250 F C 2.033 177.558 175.800 -0.458 0.000 1.026 250 F CA 0.518 58.006 58.000 -0.853 0.000 1.188 250 F CB 0.291 37.948 39.000 -2.238 0.000 0.999 250 F HN -0.039 nan 8.300 nan 0.000 0.605 251 E N 0.616 120.726 120.200 -0.150 0.000 2.197 251 E HA -0.362 3.988 4.350 0.000 0.000 0.205 251 E C 1.525 178.240 176.600 0.192 0.000 1.029 251 E CA 2.211 58.700 56.400 0.148 0.000 0.828 251 E CB 0.059 29.824 29.700 0.108 0.000 0.737 251 E HN 0.445 nan 8.360 nan 0.000 0.464 252 Q N -1.215 118.640 119.800 0.092 0.000 2.369 252 Q HA -0.099 4.241 4.340 0.000 0.000 0.206 252 Q C 0.880 176.793 176.000 -0.145 0.000 0.963 252 Q CA 0.947 56.734 55.803 -0.026 0.000 0.894 252 Q CB -0.065 28.563 28.738 -0.182 0.000 0.965 252 Q HN 0.467 nan 8.270 nan 0.000 0.475 253 Y N 0.651 121.010 120.300 0.099 0.000 2.471 253 Y HA 0.110 4.660 4.550 0.000 0.000 0.286 253 Y C 0.621 176.608 175.900 0.145 0.000 1.188 253 Y CA -0.396 57.761 58.100 0.095 0.000 1.286 253 Y CB 0.046 38.586 38.460 0.133 0.000 1.072 253 Y HN 0.111 nan 8.280 nan 0.000 0.517 254 Q N 2.005 121.980 119.800 0.291 0.000 2.313 254 Q HA 0.142 4.482 4.340 0.000 0.000 0.266 254 Q C -0.356 175.666 176.000 0.036 0.000 0.989 254 Q CA -0.633 55.299 55.803 0.215 0.000 0.890 254 Q CB 0.659 29.536 28.738 0.232 0.000 1.200 254 Q HN 0.445 nan 8.270 nan 0.000 0.396 255 I N 4.334 124.900 120.570 -0.008 0.000 2.308 255 I HA 0.244 4.414 4.170 0.000 0.000 0.293 255 I C -1.244 174.852 176.117 -0.035 0.000 1.078 255 I CA 0.079 61.343 61.300 -0.060 0.000 1.292 255 I CB 0.037 37.991 38.000 -0.078 0.000 1.423 255 I HN 0.688 nan 8.210 nan 0.000 0.493 256 N N 5.503 124.186 118.700 -0.028 0.000 3.167 256 N HA 0.680 5.420 4.740 0.000 0.000 0.323 256 N C 0.706 176.219 175.510 0.006 0.000 1.478 256 N CA -0.364 52.687 53.050 0.001 0.000 0.753 256 N CB 0.329 38.836 38.487 0.033 0.000 1.721 256 N HN 0.412 nan 8.380 nan 0.000 0.618 257 A N -0.105 122.729 122.820 0.023 0.000 1.873 257 A HA -0.048 4.272 4.320 0.000 0.000 0.218 257 A C 2.158 179.772 177.584 0.049 0.000 1.193 257 A CA 2.790 54.845 52.037 0.029 0.000 0.629 257 A CB -1.763 17.256 19.000 0.032 0.000 0.826 257 A HN 0.851 nan 8.150 nan 0.000 0.447 258 A N -0.737 122.133 122.820 0.084 0.000 1.892 258 A HA -0.151 4.169 4.320 0.000 0.000 0.218 258 A C 2.182 179.869 177.584 0.172 0.000 1.188 258 A CA 2.006 54.136 52.037 0.156 0.000 0.631 258 A CB -0.726 18.417 19.000 0.238 0.000 0.822 258 A HN 0.720 nan 8.150 nan 0.000 0.447 259 L N -0.707 120.540 121.223 0.040 0.000 2.093 259 L HA -0.038 4.303 4.340 0.000 0.000 0.208 259 L C 2.278 179.105 176.870 -0.071 0.000 1.085 259 L CA 1.461 56.202 54.840 -0.164 0.000 0.755 259 L CB -0.353 41.497 42.059 -0.350 0.000 0.904 259 L HN 0.465 nan 8.230 nan 0.000 0.435 260 L N -0.436 120.770 121.223 -0.029 0.000 2.083 260 L HA -0.239 4.101 4.340 0.000 0.000 0.209 260 L C 2.063 178.941 176.870 0.012 0.000 1.083 260 L CA 1.671 56.504 54.840 -0.012 0.000 0.752 260 L CB -0.351 41.706 42.059 -0.003 0.000 0.899 260 L HN 0.464 nan 8.230 nan 0.000 0.433 261 N N -1.054 117.666 118.700 0.034 0.000 2.453 261 N HA -0.152 4.588 4.740 0.000 0.000 0.183 261 N C 1.608 177.147 175.510 0.049 0.000 1.041 261 N CA 1.051 54.127 53.050 0.044 0.000 0.900 261 N CB -0.152 38.368 38.487 0.055 0.000 0.961 261 N HN 0.318 nan 8.380 nan 0.000 0.443 262 C N -0.307 119.026 119.300 0.055 0.000 2.514 262 C HA 0.470 4.930 4.460 0.000 0.000 0.271 262 C C 1.330 176.327 174.990 0.012 0.000 1.399 262 C CA -0.269 58.785 59.018 0.058 0.000 1.765 262 C CB -1.520 26.278 27.740 0.097 0.000 1.893 262 C HN 0.516 nan 8.230 nan 0.000 0.531 263 A N 0.793 123.610 122.820 -0.005 0.000 2.257 263 A HA 0.690 5.010 4.320 0.000 0.000 0.289 263 A C 0.514 178.087 177.584 -0.018 0.000 1.095 263 A CA 0.192 52.212 52.037 -0.028 0.000 0.836 263 A CB 0.025 19.012 19.000 -0.021 0.000 1.111 263 A HN 0.535 nan 8.150 nan 0.000 0.497 264 A N -0.374 122.415 122.820 -0.052 0.000 2.492 264 A HA 0.435 4.755 4.320 0.000 0.000 0.236 264 A C 1.611 179.232 177.584 0.061 0.000 1.078 264 A CA 0.467 52.499 52.037 -0.008 0.000 0.773 264 A CB -0.527 18.450 19.000 -0.038 0.000 1.023 264 A HN 2.061 nan 8.150 nan 0.000 0.504 265 A N 0.763 123.629 122.820 0.076 0.000 1.908 265 A HA -0.110 4.210 4.320 0.000 0.000 0.218 265 A C 1.395 179.038 177.584 0.098 0.000 1.181 265 A CA 2.054 54.135 52.037 0.075 0.000 0.627 265 A CB -0.559 18.480 19.000 0.065 0.000 0.818 265 A HN 0.841 nan 8.150 nan 0.000 0.445 266 E N 0.608 120.905 120.200 0.162 0.000 2.445 266 E HA 0.485 4.835 4.350 0.000 0.000 0.189 266 E C 0.573 177.340 176.600 0.278 0.000 1.069 266 E CA 0.345 56.854 56.400 0.183 0.000 0.871 266 E CB -0.642 29.197 29.700 0.232 0.000 0.991 266 E HN 0.555 nan 8.360 nan 0.000 0.481 267 A N 0.793 123.759 122.820 0.244 0.000 2.555 267 A HA 0.231 4.551 4.320 0.000 0.000 0.233 267 A C -0.009 177.699 177.584 0.207 0.000 1.060 267 A CA 0.031 52.220 52.037 0.253 0.000 0.759 267 A CB 0.047 19.116 19.000 0.115 0.000 0.995 267 A HN 0.219 nan 8.150 nan 0.000 0.506 268 I N 1.041 121.760 120.570 0.248 0.000 2.693 268 I HA 0.456 4.626 4.170 0.000 0.000 0.303 268 I C -0.347 175.815 176.117 0.075 0.000 1.025 268 I CA -0.257 61.130 61.300 0.146 0.000 1.086 268 I CB 2.292 40.418 38.000 0.209 0.000 1.268 268 I HN 0.349 nan 8.210 nan 0.000 0.440 269 V N 6.254 126.167 119.914 -0.003 0.000 2.448 269 V HA 0.534 4.654 4.120 0.000 0.000 0.295 269 V C -0.315 175.695 176.094 -0.141 0.000 1.025 269 V CA -0.615 61.648 62.300 -0.062 0.000 0.859 269 V CB 1.525 33.300 31.823 -0.081 0.000 0.988 269 V HN 0.417 nan 8.190 nan 0.000 0.431 270 L N 4.117 125.209 121.223 -0.219 0.000 2.341 270 L HA 0.701 5.042 4.340 0.000 0.000 0.267 270 L C -0.843 175.671 176.870 -0.593 0.000 1.009 270 L CA -0.743 53.847 54.840 -0.416 0.000 0.819 270 L CB 2.258 44.021 42.059 -0.493 0.000 1.323 270 L HN 0.771 nan 8.230 nan 0.000 0.425 271 H N 0.095 118.761 119.070 -0.674 0.000 3.128 271 H HA 0.140 4.697 4.556 0.000 0.000 0.336 271 H C 0.591 175.681 175.328 -0.397 0.000 1.026 271 H CA -0.855 54.868 56.048 -0.542 0.000 1.376 271 H CB 1.512 31.044 29.762 -0.383 0.000 1.882 271 H HN 0.863 nan 8.280 nan 0.000 0.479 272 C N 4.125 123.427 119.300 0.003 0.000 2.422 272 C HA 0.231 4.691 4.460 0.000 0.000 0.286 272 C C 0.967 176.037 174.990 0.134 0.000 1.412 272 C CA -0.040 59.038 59.018 0.100 0.000 1.786 272 C CB -1.792 26.061 27.740 0.188 0.000 1.835 272 C HN 0.812 nan 8.230 nan 0.000 0.533 273 L N -1.241 120.155 121.223 0.288 0.000 0.585 273 L HA -0.080 4.260 4.340 0.000 0.000 0.356 273 L C -2.153 174.738 176.870 0.035 0.000 1.004 273 L CA -0.033 54.794 54.840 -0.021 0.000 1.223 273 L CB -0.967 41.046 42.059 -0.077 0.000 0.012 273 L HN 0.147 nan 8.230 nan 0.000 0.091 274 P HA 0.415 nan 4.420 nan 0.000 0.274 274 P C -1.016 176.090 177.300 -0.324 0.000 1.246 274 P CA -0.388 62.623 63.100 -0.149 0.000 0.795 274 P CB 1.200 32.852 31.700 -0.080 0.000 1.006 275 A N 1.100 123.657 122.820 -0.439 0.000 2.320 275 A HA 0.485 4.805 4.320 0.000 0.000 0.334 275 A C -0.745 176.697 177.584 -0.238 0.000 1.147 275 A CA -0.654 51.068 52.037 -0.525 0.000 0.820 275 A CB 0.446 19.029 19.000 -0.695 0.000 1.218 275 A HN 0.683 nan 8.150 nan 0.000 0.482 276 H N 1.579 120.553 119.070 -0.160 0.000 2.632 276 H HA 0.233 4.789 4.556 0.000 0.000 0.258 276 H C -0.266 174.954 175.328 -0.180 0.000 1.278 276 H CA -0.714 55.233 56.048 -0.168 0.000 1.352 276 H CB 0.581 30.210 29.762 -0.222 0.000 1.418 276 H HN 0.630 nan 8.280 nan 0.000 0.513 277 R N 0.915 121.406 120.500 -0.014 0.000 2.583 277 R HA 0.034 4.374 4.340 0.000 0.000 0.274 277 R C 1.038 177.312 176.300 -0.045 0.000 0.998 277 R CA 1.210 57.285 56.100 -0.041 0.000 1.081 277 R CB 0.305 30.592 30.300 -0.022 0.000 0.940 277 R HN 1.024 nan 8.270 nan 0.000 0.413 278 G N 1.342 110.114 108.800 -0.047 0.000 2.241 278 G HA2 -0.289 3.671 3.960 0.000 0.000 0.244 278 G HA3 -0.289 3.671 3.960 0.000 0.000 0.244 278 G C 0.556 175.426 174.900 -0.049 0.000 0.998 278 G CA 0.431 45.515 45.100 -0.025 0.000 0.621 278 G HN 0.641 nan 8.290 nan 0.000 0.519 279 E N 0.000 120.080 120.200 -0.200 0.000 2.799 279 E HA 0.125 4.475 4.350 0.000 0.000 0.298 279 E C 2.036 178.212 176.600 -0.706 0.000 0.805 279 E CA 0.091 56.158 56.400 -0.555 0.000 1.265 279 E CB -0.306 28.873 29.700 -0.869 0.000 2.052 279 E HN 0.356 nan 8.360 nan 0.000 0.541 280 E N 1.831 121.404 120.200 -1.046 0.000 2.338 280 E HA -0.088 4.262 4.350 0.000 0.000 0.197 280 E C 0.785 177.279 176.600 -0.177 0.000 1.007 280 E CA 0.704 56.766 56.400 -0.565 0.000 0.849 280 E CB -0.230 29.058 29.700 -0.687 0.000 0.774 280 E HN 0.298 nan 8.360 nan 0.000 0.506 281 I N -2.740 117.736 120.570 -0.156 0.000 2.984 281 I HA 0.388 4.558 4.170 0.000 0.000 0.303 281 I C -0.632 175.449 176.117 -0.059 0.000 1.381 281 I CA -0.922 60.335 61.300 -0.071 0.000 0.988 281 I CB 2.036 40.010 38.000 -0.045 0.000 1.307 281 I HN -0.100 nan 8.210 nan 0.000 0.460 282 T N -1.562 112.972 114.554 -0.034 0.000 2.929 282 T HA 0.404 4.754 4.350 0.000 0.000 0.284 282 T C 0.452 175.137 174.700 -0.026 0.000 1.014 282 T CA -0.015 62.072 62.100 -0.021 0.000 1.051 282 T CB 1.630 70.498 68.868 -0.001 0.000 1.028 282 T HN 0.866 nan 8.240 nan 0.000 0.485 283 D N 0.287 120.678 120.400 -0.015 0.000 2.149 283 D HA -0.199 4.442 4.640 0.000 0.000 0.198 283 D C 1.816 178.116 176.300 -0.001 0.000 0.990 283 D CA 1.699 55.695 54.000 -0.006 0.000 0.839 283 D CB -0.025 40.778 40.800 0.005 0.000 0.948 283 D HN 0.830 nan 8.370 nan 0.000 0.460 284 E N -0.474 119.727 120.200 0.000 0.000 2.049 284 E HA -0.209 4.141 4.350 0.000 0.000 0.198 284 E C 2.060 178.658 176.600 -0.004 0.000 1.007 284 E CA 1.554 57.956 56.400 0.004 0.000 0.809 284 E CB -0.021 29.683 29.700 0.007 0.000 0.749 284 E HN 0.209 nan 8.360 nan 0.000 0.450 285 V N 1.157 121.062 119.914 -0.015 0.000 2.323 285 V HA -0.265 3.855 4.120 0.000 0.000 0.244 285 V C 2.559 178.623 176.094 -0.050 0.000 1.041 285 V CA 1.975 64.258 62.300 -0.029 0.000 1.025 285 V CB -0.501 31.301 31.823 -0.035 0.000 0.656 285 V HN 0.425 nan 8.190 nan 0.000 0.451 286 M N -0.165 119.396 119.600 -0.065 0.000 2.106 286 M HA -0.218 4.262 4.480 0.000 0.000 0.259 286 M C 1.862 178.124 176.300 -0.062 0.000 1.068 286 M CA 1.907 57.141 55.300 -0.110 0.000 1.100 286 M CB -0.111 32.422 32.600 -0.112 0.000 1.351 286 M HN 0.278 nan 8.290 nan 0.000 0.404 287 E N 0.025 120.231 120.200 0.010 0.000 2.474 287 E HA 0.174 4.524 4.350 0.000 0.000 0.195 287 E C 0.872 177.501 176.600 0.048 0.000 1.039 287 E CA 0.388 56.832 56.400 0.073 0.000 0.881 287 E CB -0.023 29.724 29.700 0.078 0.000 0.970 287 E HN 0.563 nan 8.360 nan 0.000 0.486 288 G N 2.591 111.399 108.800 0.013 0.000 2.616 288 G HA2 0.119 4.079 3.960 0.000 0.000 0.268 288 G HA3 0.119 4.079 3.960 0.000 0.000 0.268 288 G C -1.339 173.566 174.900 0.009 0.000 1.213 288 G CA -0.789 44.317 45.100 0.010 0.000 0.926 288 G HN -0.078 nan 8.290 nan 0.000 0.523 289 P HA -0.026 nan 4.420 nan 0.000 0.230 289 P C 1.122 178.419 177.300 -0.004 0.000 1.158 289 P CA 0.517 63.621 63.100 0.006 0.000 0.769 289 P CB 0.371 32.075 31.700 0.007 0.000 0.807 290 R N -0.427 120.067 120.500 -0.010 0.000 2.280 290 R HA 0.163 4.504 4.340 0.000 0.000 0.195 290 R C 1.113 177.392 176.300 -0.035 0.000 0.935 290 R CA 0.108 56.201 56.100 -0.013 0.000 1.033 290 R CB -0.481 29.817 30.300 -0.002 0.000 0.964 290 R HN 0.141 nan 8.270 nan 0.000 0.489 291 S N 1.138 116.803 115.700 -0.058 0.000 2.549 291 S HA 0.140 4.610 4.470 0.000 0.000 0.279 291 S C 0.730 175.257 174.600 -0.122 0.000 1.321 291 S CA -0.125 58.002 58.200 -0.121 0.000 1.054 291 S CB 0.560 63.661 63.200 -0.165 0.000 0.899 291 S HN 0.089 nan 8.310 nan 0.000 0.497 292 R N 3.997 124.400 120.500 -0.161 0.000 2.616 292 R HA 0.290 4.630 4.340 0.000 0.000 0.427 292 R C 1.161 177.337 176.300 -0.207 0.000 1.030 292 R CA -0.114 55.913 56.100 -0.122 0.000 1.133 292 R CB -0.599 29.666 30.300 -0.057 0.000 1.444 292 R HN 0.670 nan 8.270 nan 0.000 0.578 293 I N -0.620 119.701 120.570 -0.414 0.000 2.208 293 I HA -0.279 3.892 4.170 0.000 0.000 0.245 293 I C 1.553 177.383 176.117 -0.478 0.000 1.097 293 I CA 2.036 62.986 61.300 -0.584 0.000 1.363 293 I CB -0.079 37.345 38.000 -0.961 0.000 1.051 293 I HN 0.226 nan 8.210 nan 0.000 0.413 294 W N 0.816 122.087 121.300 -0.050 0.000 2.418 294 W HA -0.127 4.533 4.660 0.000 0.000 0.292 294 W C 2.233 178.738 176.519 -0.024 0.000 1.213 294 W CA 0.035 57.356 57.345 -0.040 0.000 1.283 294 W CB -0.469 28.969 29.460 -0.036 0.000 1.119 294 W HN 0.062 nan 8.180 nan 0.000 0.542 295 D N 0.469 120.953 120.400 0.140 0.000 2.144 295 D HA -0.201 4.439 4.640 0.000 0.000 0.200 295 D C 1.796 178.136 176.300 0.066 0.000 0.978 295 D CA 1.502 55.561 54.000 0.099 0.000 0.833 295 D CB -0.600 40.237 40.800 0.062 0.000 0.961 295 D HN 0.332 nan 8.370 nan 0.000 0.470 296 E N 0.756 120.962 120.200 0.010 0.000 2.058 296 E HA -0.208 4.142 4.350 0.000 0.000 0.194 296 E C 1.986 178.587 176.600 0.001 0.000 0.997 296 E CA 1.248 57.642 56.400 -0.012 0.000 0.801 296 E CB 0.019 29.669 29.700 -0.083 0.000 0.746 296 E HN 0.163 nan 8.360 nan 0.000 0.450 297 A N 1.175 124.006 122.820 0.019 0.000 1.877 297 A HA -0.247 4.073 4.320 0.000 0.000 0.216 297 A C 2.094 179.690 177.584 0.020 0.000 1.186 297 A CA 1.722 53.780 52.037 0.036 0.000 0.620 297 A CB -0.668 18.401 19.000 0.115 0.000 0.822 297 A HN 0.483 nan 8.150 nan 0.000 0.443 298 E N -0.029 120.202 120.200 0.051 0.000 2.118 298 E HA -0.235 4.115 4.350 0.000 0.000 0.195 298 E C 1.346 177.925 176.600 -0.036 0.000 0.992 298 E CA 1.272 57.679 56.400 0.012 0.000 0.804 298 E CB -0.181 29.570 29.700 0.084 0.000 0.741 298 E HN 0.528 nan 8.360 nan 0.000 0.458 299 N N 0.620 119.351 118.700 0.051 0.000 2.519 299 N HA -0.100 4.640 4.740 0.000 0.000 0.186 299 N C 1.488 176.976 175.510 -0.036 0.000 1.062 299 N CA 0.412 53.511 53.050 0.081 0.000 0.910 299 N CB -0.126 38.418 38.487 0.096 0.000 0.958 299 N HN 0.176 nan 8.380 nan 0.000 0.445 300 R N 0.447 120.892 120.500 -0.091 0.000 2.096 300 R HA -0.081 4.259 4.340 0.000 0.000 0.235 300 R C 1.938 178.095 176.300 -0.238 0.000 1.127 300 R CA 0.475 56.482 56.100 -0.155 0.000 0.968 300 R CB -0.700 29.516 30.300 -0.140 0.000 0.861 300 R HN 0.230 nan 8.270 nan 0.000 0.440 301 L N 0.770 121.830 121.223 -0.272 0.000 1.976 301 L HA -0.165 4.175 4.340 0.000 0.000 0.209 301 L C 2.194 178.867 176.870 -0.328 0.000 1.071 301 L CA 1.948 56.576 54.840 -0.353 0.000 0.746 301 L CB -0.818 40.968 42.059 -0.455 0.000 0.890 301 L HN 0.176 nan 8.230 nan 0.000 0.432 302 H N -0.282 118.746 119.070 -0.070 0.000 2.423 302 H HA 0.051 4.607 4.556 0.000 0.000 0.297 302 H C 2.133 177.423 175.328 -0.062 0.000 1.075 302 H CA 1.245 57.261 56.048 -0.054 0.000 1.342 302 H CB -0.546 29.195 29.762 -0.035 0.000 1.395 302 H HN 0.534 nan 8.280 nan 0.000 0.530 303 A N 1.240 124.064 122.820 0.006 0.000 1.873 303 A HA -0.183 4.137 4.320 0.000 0.000 0.215 303 A C 2.370 179.900 177.584 -0.090 0.000 1.186 303 A CA 1.440 53.459 52.037 -0.030 0.000 0.616 303 A CB -0.499 18.468 19.000 -0.054 0.000 0.823 303 A HN 0.384 nan 8.150 nan 0.000 0.442 304 Q N -0.375 119.309 119.800 -0.194 0.000 2.224 304 Q HA -0.122 4.218 4.340 0.000 0.000 0.203 304 Q C 1.948 177.873 176.000 -0.124 0.000 0.970 304 Q CA 1.435 57.083 55.803 -0.258 0.000 0.865 304 Q CB -0.131 28.210 28.738 -0.663 0.000 0.922 304 Q HN 0.633 nan 8.270 nan 0.000 0.445 305 K N 0.238 120.586 120.400 -0.087 0.000 2.097 305 K HA -0.102 4.218 4.320 0.000 0.000 0.205 305 K C 2.075 178.668 176.600 -0.013 0.000 1.050 305 K CA 1.068 57.339 56.287 -0.026 0.000 0.938 305 K CB -0.110 32.395 32.500 0.009 0.000 0.718 305 K HN 0.148 nan 8.250 nan 0.000 0.442 306 A N 1.247 124.056 122.820 -0.018 0.000 1.877 306 A HA -0.142 4.179 4.320 0.000 0.000 0.216 306 A C 2.394 179.927 177.584 -0.084 0.000 1.186 306 A CA 1.859 53.879 52.037 -0.028 0.000 0.620 306 A CB -0.854 18.140 19.000 -0.010 0.000 0.822 306 A HN 0.211 nan 8.150 nan 0.000 0.443 307 V N -1.674 118.191 119.914 -0.081 0.000 2.358 307 V HA -0.170 3.950 4.120 0.000 0.000 0.246 307 V C 2.279 178.330 176.094 -0.072 0.000 1.047 307 V CA 1.876 64.111 62.300 -0.109 0.000 1.035 307 V CB -1.020 30.783 31.823 -0.034 0.000 0.658 307 V HN 0.438 nan 8.190 nan 0.000 0.452 308 L N 0.820 122.039 121.223 -0.006 0.000 2.012 308 L HA -0.105 4.235 4.340 0.000 0.000 0.210 308 L C 3.079 179.945 176.870 -0.006 0.000 1.073 308 L CA 1.940 56.793 54.840 0.022 0.000 0.748 308 L CB -0.946 41.147 42.059 0.056 0.000 0.891 308 L HN 0.459 nan 8.230 nan 0.000 0.431 309 A N -0.204 122.606 122.820 -0.016 0.000 1.898 309 A HA -0.117 4.203 4.320 0.000 0.000 0.216 309 A C 2.497 180.059 177.584 -0.036 0.000 1.181 309 A CA 1.623 53.655 52.037 -0.009 0.000 0.620 309 A CB -0.638 18.365 19.000 0.005 0.000 0.819 309 A HN 0.406 nan 8.150 nan 0.000 0.442 310 A N -0.581 122.164 122.820 -0.125 0.000 1.930 310 A HA 0.096 4.416 4.320 0.000 0.000 0.217 310 A C 2.063 179.540 177.584 -0.179 0.000 1.175 310 A CA 1.416 53.304 52.037 -0.248 0.000 0.627 310 A CB -0.394 18.172 19.000 -0.723 0.000 0.815 310 A HN 0.460 nan 8.150 nan 0.000 0.443 311 L N -2.192 118.949 121.223 -0.136 0.000 2.408 311 L HA 0.179 4.519 4.340 0.000 0.000 0.215 311 L C 2.341 179.212 176.870 0.000 0.000 1.081 311 L CA 0.478 55.288 54.840 -0.051 0.000 0.840 311 L CB -0.126 41.906 42.059 -0.046 0.000 1.002 311 L HN 0.316 nan 8.230 nan 0.000 0.468 312 M N -0.670 118.931 119.600 0.002 0.000 2.421 312 M HA 0.195 4.676 4.480 0.000 0.000 0.258 312 M C 1.340 177.658 176.300 0.029 0.000 1.122 312 M CA -0.071 55.240 55.300 0.019 0.000 1.078 312 M CB 0.303 32.916 32.600 0.022 0.000 1.380 312 M HN 0.195 nan 8.290 nan 0.000 0.499 313 G N 0.000 108.816 108.800 0.027 0.000 5.446 313 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 313 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 313 G CA 0.000 45.124 45.100 0.040 0.000 0.502 313 G HN 0.000 nan 8.290 nan 0.000 0.925