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_D 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 0.000 174.510 174.700 -0.317 0.000 1.109 10 T CA 0.000 61.955 62.100 -0.242 0.000 1.349 10 T CB 0.000 68.662 68.868 -0.343 0.000 0.612 11 R N 1.879 122.217 120.500 -0.269 0.000 2.297 11 R HA 0.772 5.113 4.340 0.000 0.000 0.308 11 R C -0.763 175.376 176.300 -0.267 0.000 1.029 11 R CA -0.369 55.629 56.100 -0.171 0.000 0.929 11 R CB 0.412 30.671 30.300 -0.068 0.000 1.046 11 R HN 0.425 nan 8.270 nan 0.000 0.461 12 F N 0.772 120.733 119.950 0.018 0.000 2.483 12 F HA 0.522 5.049 4.527 0.000 0.000 0.329 12 F C 1.203 177.012 175.800 0.015 0.000 1.064 12 F CA -0.811 57.201 58.000 0.019 0.000 0.986 12 F CB 1.081 40.096 39.000 0.025 0.000 1.218 12 F HN 0.178 nan 8.300 nan 0.000 0.484 13 R N 1.529 122.163 120.500 0.224 0.000 2.707 13 R HA 0.139 4.479 4.340 0.000 0.000 0.270 13 R C -1.570 174.801 176.300 0.119 0.000 1.083 13 R CA -1.109 55.065 56.100 0.124 0.000 1.182 13 R CB -0.028 30.326 30.300 0.091 0.000 1.084 13 R HN 0.338 nan 8.270 nan 0.000 0.528 14 P HA -0.119 nan 4.420 nan 0.000 0.215 14 P C -0.562 176.765 177.300 0.045 0.000 1.153 14 P CA 1.498 64.631 63.100 0.054 0.000 0.853 14 P CB 0.278 31.995 31.700 0.028 0.000 0.788 15 D N -1.151 119.276 120.400 0.045 0.000 2.414 15 D HA 0.362 5.002 4.640 0.000 0.000 0.241 15 D C -0.608 175.720 176.300 0.047 0.000 1.008 15 D CA -0.493 53.531 54.000 0.039 0.000 1.001 15 D CB 1.781 42.604 40.800 0.039 0.000 1.277 15 D HN -0.189 nan 8.370 nan 0.000 0.538 16 L N 1.717 122.965 121.223 0.042 0.000 2.502 16 L HA 0.146 4.486 4.340 0.000 0.000 0.247 16 L C -0.227 176.677 176.870 0.056 0.000 1.180 16 L CA -0.245 54.625 54.840 0.049 0.000 0.956 16 L CB 0.312 42.395 42.059 0.040 0.000 1.282 16 L HN 0.214 nan 8.230 nan 0.000 0.470 17 L N 0.424 121.682 121.223 0.059 0.000 2.127 17 L HA 0.324 4.665 4.340 0.000 0.000 0.203 17 L C 1.121 178.037 176.870 0.076 0.000 1.080 17 L CA 1.074 55.952 54.840 0.065 0.000 0.768 17 L CB -0.649 41.449 42.059 0.066 0.000 0.924 17 L HN 0.608 nan 8.230 nan 0.000 0.444 18 S N -1.673 114.071 115.700 0.073 0.000 2.568 18 S HA 0.340 4.810 4.470 0.000 0.000 0.293 18 S C 0.594 175.226 174.600 0.054 0.000 1.089 18 S CA -0.672 57.572 58.200 0.074 0.000 0.945 18 S CB 1.221 64.472 63.200 0.085 0.000 1.077 18 S HN 0.173 nan 8.310 nan 0.000 0.485 19 L N 2.060 123.306 121.223 0.038 0.000 2.362 19 L HA 0.064 4.404 4.340 0.000 0.000 0.219 19 L C 1.246 178.128 176.870 0.020 0.000 1.134 19 L CA 1.407 56.261 54.840 0.023 0.000 0.807 19 L CB -0.099 41.960 42.059 -0.000 0.000 0.927 19 L HN 0.784 nan 8.230 nan 0.000 0.447 20 D N -0.560 119.854 120.400 0.024 0.000 2.349 20 D HA -0.106 4.534 4.640 0.000 0.000 0.224 20 D C 1.181 177.499 176.300 0.031 0.000 1.029 20 D CA 0.369 54.381 54.000 0.020 0.000 0.879 20 D CB 0.104 40.914 40.800 0.017 0.000 0.906 20 D HN 0.298 nan 8.370 nan 0.000 0.528 21 D N -0.397 120.030 120.400 0.045 0.000 2.349 21 D HA 0.040 4.680 4.640 0.000 0.000 0.224 21 D C 0.157 176.500 176.300 0.072 0.000 1.029 21 D CA 0.322 54.355 54.000 0.056 0.000 0.879 21 D CB 0.545 41.384 40.800 0.065 0.000 0.906 21 D HN 0.320 nan 8.370 nan 0.000 0.528 22 L N 1.567 122.828 121.223 0.063 0.000 2.333 22 L HA 0.257 4.597 4.340 0.000 0.000 0.280 22 L C -0.003 176.883 176.870 0.027 0.000 1.004 22 L CA -1.187 53.699 54.840 0.076 0.000 0.820 22 L CB 1.892 44.008 42.059 0.095 0.000 1.247 22 L HN -0.198 nan 8.230 nan 0.000 0.416 23 D N 0.515 120.924 120.400 0.014 0.000 2.451 23 D HA 0.125 4.765 4.640 0.000 0.000 0.259 23 D C 0.701 176.984 176.300 -0.029 0.000 1.201 23 D CA -0.576 53.419 54.000 -0.009 0.000 1.028 23 D CB 0.791 41.584 40.800 -0.011 0.000 1.095 23 D HN 0.428 nan 8.370 nan 0.000 0.539 24 E N -0.300 119.877 120.200 -0.038 0.000 2.130 24 E HA -0.176 4.174 4.350 0.000 0.000 0.196 24 E C 1.934 178.511 176.600 -0.039 0.000 0.998 24 E CA 2.092 58.445 56.400 -0.079 0.000 0.806 24 E CB -0.479 29.214 29.700 -0.011 0.000 0.738 24 E HN 0.539 nan 8.360 nan 0.000 0.459 25 A N 0.659 123.491 122.820 0.019 0.000 1.872 25 A HA -0.225 4.095 4.320 0.000 0.000 0.214 25 A C 2.081 179.674 177.584 0.015 0.000 1.187 25 A CA 1.454 53.518 52.037 0.045 0.000 0.614 25 A CB -0.432 18.569 19.000 0.000 0.000 0.826 25 A HN 0.201 nan 8.150 nan 0.000 0.442 26 Q N -0.991 118.794 119.800 -0.026 0.000 2.084 26 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 26 Q C 2.080 178.184 176.000 0.173 0.000 0.978 26 Q CA 1.411 57.207 55.803 -0.012 0.000 0.844 26 Q CB -0.351 28.399 28.738 0.019 0.000 0.898 26 Q HN 0.559 nan 8.270 nan 0.000 0.426 27 L N 0.160 121.426 121.223 0.071 0.000 1.994 27 L HA -0.213 4.128 4.340 0.000 0.000 0.208 27 L C 1.918 178.823 176.870 0.058 0.000 1.071 27 L CA 2.055 56.913 54.840 0.031 0.000 0.745 27 L CB -0.622 41.367 42.059 -0.116 0.000 0.892 27 L HN 0.228 nan 8.230 nan 0.000 0.431 28 H N -1.109 118.003 119.070 0.070 0.000 2.387 28 H HA -0.120 4.436 4.556 0.000 0.000 0.299 28 H C 2.139 177.515 175.328 0.079 0.000 1.099 28 H CA 1.048 57.130 56.048 0.056 0.000 1.315 28 H CB -0.053 29.726 29.762 0.028 0.000 1.380 28 H HN 0.559 nan 8.280 nan 0.000 0.513 29 A N 0.718 123.669 122.820 0.219 0.000 1.877 29 A HA -0.152 4.168 4.320 0.000 0.000 0.216 29 A C 2.246 179.994 177.584 0.274 0.000 1.186 29 A CA 1.350 53.509 52.037 0.203 0.000 0.620 29 A CB -0.692 18.386 19.000 0.129 0.000 0.822 29 A HN 0.339 nan 8.150 nan 0.000 0.443 30 L N -0.216 121.204 121.223 0.329 0.000 2.042 30 L HA -0.131 4.209 4.340 0.000 0.000 0.210 30 L C 2.326 179.281 176.870 0.142 0.000 1.076 30 L CA 1.690 56.663 54.840 0.221 0.000 0.749 30 L CB -0.419 41.731 42.059 0.153 0.000 0.893 30 L HN 0.415 nan 8.230 nan 0.000 0.432 31 L N -1.509 119.801 121.223 0.145 0.000 2.046 31 L HA -0.207 4.134 4.340 0.000 0.000 0.208 31 L C 2.346 179.301 176.870 0.141 0.000 1.077 31 L CA 1.686 56.603 54.840 0.130 0.000 0.747 31 L CB -0.960 41.182 42.059 0.139 0.000 0.896 31 L HN 0.271 nan 8.230 nan 0.000 0.432 32 T N 0.203 114.845 114.554 0.146 0.000 2.674 32 T HA -0.204 4.146 4.350 0.000 0.000 0.265 32 T C 1.830 176.621 174.700 0.151 0.000 1.039 32 T CA 1.450 63.631 62.100 0.136 0.000 1.150 32 T CB -0.301 68.632 68.868 0.110 0.000 0.864 32 T HN 0.128 nan 8.240 nan 0.000 0.427 33 L N 1.599 122.905 121.223 0.138 0.000 2.043 33 L HA -0.058 4.282 4.340 0.000 0.000 0.212 33 L C 2.577 179.503 176.870 0.094 0.000 1.075 33 L CA 2.059 56.967 54.840 0.114 0.000 0.752 33 L CB -1.118 41.012 42.059 0.117 0.000 0.891 33 L HN 0.237 nan 8.230 nan 0.000 0.432 34 A N -1.259 121.621 122.820 0.101 0.000 1.883 34 A HA -0.336 3.984 4.320 0.000 0.000 0.217 34 A C 2.299 179.933 177.584 0.084 0.000 1.186 34 A CA 1.977 54.069 52.037 0.090 0.000 0.624 34 A CB -1.155 17.903 19.000 0.097 0.000 0.822 34 A HN 0.752 nan 8.150 nan 0.000 0.444 35 H N -0.267 118.816 119.070 0.022 0.000 2.290 35 H HA -0.157 4.399 4.556 0.000 0.000 0.298 35 H C 2.196 177.515 175.328 -0.015 0.000 1.087 35 H CA 2.381 58.426 56.048 -0.005 0.000 1.291 35 H CB -0.274 29.492 29.762 0.008 0.000 1.369 35 H HN 0.609 nan 8.280 nan 0.000 0.492 36 Q N -0.574 119.217 119.800 -0.016 0.000 2.030 36 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 36 Q C 2.342 178.286 176.000 -0.094 0.000 0.986 36 Q CA 1.523 57.286 55.803 -0.068 0.000 0.843 36 Q CB -0.183 28.575 28.738 0.035 0.000 0.904 36 Q HN 0.336 nan 8.270 nan 0.000 0.420 37 L N 1.265 122.465 121.223 -0.038 0.000 2.042 37 L HA -0.213 4.127 4.340 0.000 0.000 0.210 37 L C 2.293 179.125 176.870 -0.063 0.000 1.076 37 L CA 1.806 56.633 54.840 -0.022 0.000 0.749 37 L CB -0.671 41.401 42.059 0.022 0.000 0.893 37 L HN 0.160 nan 8.230 nan 0.000 0.432 38 K N -0.703 119.616 120.400 -0.135 0.000 2.097 38 K HA -0.153 4.167 4.320 0.000 0.000 0.206 38 K C 1.513 177.958 176.600 -0.258 0.000 1.049 38 K CA 1.161 57.288 56.287 -0.268 0.000 0.933 38 K CB 0.115 32.340 32.500 -0.458 0.000 0.717 38 K HN 0.059 nan 8.250 nan 0.000 0.442 39 R N -0.948 119.381 120.500 -0.285 0.000 2.388 39 R HA 0.172 4.512 4.340 0.000 0.000 0.247 39 R C 0.756 176.975 176.300 -0.134 0.000 0.931 39 R CA 0.649 56.609 56.100 -0.234 0.000 1.082 39 R CB 0.563 30.663 30.300 -0.334 0.000 1.135 39 R HN 0.475 nan 8.270 nan 0.000 0.525 40 G N 0.574 109.315 108.800 -0.099 0.000 2.196 40 G HA2 -0.396 3.564 3.960 0.000 0.000 0.268 40 G HA3 -0.396 3.564 3.960 0.000 0.000 0.268 40 G C 0.734 175.609 174.900 -0.041 0.000 0.975 40 G CA 0.689 45.758 45.100 -0.052 0.000 0.648 40 G HN 0.496 nan 8.290 nan 0.000 0.538 41 E N -0.485 119.680 120.200 -0.058 0.000 2.510 41 E HA 0.087 4.437 4.350 0.000 0.000 0.202 41 E C 1.214 177.811 176.600 -0.006 0.000 1.072 41 E CA 0.750 57.134 56.400 -0.028 0.000 0.883 41 E CB 0.111 29.796 29.700 -0.026 0.000 0.818 41 E HN 0.610 nan 8.360 nan 0.000 0.548 42 R N -1.104 119.392 120.500 -0.007 0.000 2.741 42 R HA 0.396 4.736 4.340 0.000 0.000 0.276 42 R C -2.062 174.245 176.300 0.010 0.000 1.028 42 R CA -0.580 55.526 56.100 0.010 0.000 0.865 42 R CB 1.705 32.018 30.300 0.023 0.000 1.268 42 R HN -0.116 nan 8.270 nan 0.000 0.475 43 V N 1.112 121.037 119.914 0.019 0.000 2.808 43 V HA 0.812 4.932 4.120 0.000 0.000 0.308 43 V C -0.906 175.207 176.094 0.031 0.000 1.099 43 V CA -0.574 61.740 62.300 0.023 0.000 0.920 43 V CB 1.763 33.597 31.823 0.018 0.000 1.014 43 V HN 0.921 nan 8.190 nan 0.000 0.425 44 A N 3.468 126.310 122.820 0.037 0.000 2.384 44 A HA 0.919 5.239 4.320 0.000 0.000 0.312 44 A C -0.753 176.861 177.584 0.050 0.000 1.113 44 A CA -0.696 51.367 52.037 0.043 0.000 0.779 44 A CB 1.801 20.827 19.000 0.043 0.000 1.307 44 A HN 0.767 nan 8.150 nan 0.000 0.436 45 N N 1.535 120.269 118.700 0.057 0.000 2.542 45 N HA 0.267 5.007 4.740 0.000 0.000 0.288 45 N C -1.462 174.101 175.510 0.088 0.000 1.115 45 N CA -0.283 52.812 53.050 0.075 0.000 0.924 45 N CB 1.338 39.866 38.487 0.068 0.000 1.526 45 N HN 0.522 nan 8.380 nan 0.000 0.515 46 L N 3.035 124.315 121.223 0.095 0.000 2.928 46 L HA 0.181 4.521 4.340 0.000 0.000 0.246 46 L C 1.042 177.969 176.870 0.094 0.000 1.239 46 L CA -0.495 54.394 54.840 0.082 0.000 1.035 46 L CB -0.448 41.646 42.059 0.059 0.000 1.360 46 L HN 0.533 nan 8.230 nan 0.000 0.529 47 H N 1.210 120.303 119.070 0.039 0.000 3.064 47 H HA -0.032 4.524 4.556 0.000 0.000 0.329 47 H C 1.143 176.491 175.328 0.034 0.000 1.020 47 H CA 1.771 57.842 56.048 0.037 0.000 1.402 47 H CB 0.986 30.766 29.762 0.029 0.000 1.379 47 H HN 0.457 nan 8.280 nan 0.000 0.594 48 G N 3.961 112.407 108.800 -0.589 0.000 2.199 48 G HA2 -0.239 3.721 3.960 0.000 0.000 0.254 48 G HA3 -0.239 3.721 3.960 0.000 0.000 0.254 48 G C 0.055 174.882 174.900 -0.122 0.000 0.982 48 G CA 0.490 45.394 45.100 -0.327 0.000 0.632 48 G HN 0.654 nan 8.290 nan 0.000 0.529 49 K N -0.368 119.986 120.400 -0.077 0.000 2.221 49 K HA 0.739 5.059 4.320 0.000 0.000 0.243 49 K C -0.475 176.116 176.600 -0.015 0.000 0.968 49 K CA -0.847 55.426 56.287 -0.023 0.000 0.846 49 K CB 2.863 35.366 32.500 0.005 0.000 1.141 49 K HN 0.055 nan 8.250 nan 0.000 0.434 50 V N 2.744 122.656 119.914 -0.003 0.000 2.540 50 V HA 0.314 4.434 4.120 0.000 0.000 0.302 50 V C -0.663 175.425 176.094 -0.010 0.000 1.035 50 V CA -0.970 61.329 62.300 -0.002 0.000 0.873 50 V CB 1.671 33.494 31.823 -0.000 0.000 0.992 50 V HN 0.609 nan 8.190 nan 0.000 0.428 51 L N 4.136 125.343 121.223 -0.026 0.000 2.275 51 L HA 0.757 5.097 4.340 0.000 0.000 0.288 51 L C 0.471 177.288 176.870 -0.088 0.000 1.046 51 L CA -0.066 54.743 54.840 -0.051 0.000 0.805 51 L CB 1.150 43.179 42.059 -0.049 0.000 1.193 51 L HN 0.826 nan 8.230 nan 0.000 0.426 52 G N 6.074 114.813 108.800 -0.101 0.000 2.343 52 G HA2 0.541 4.502 3.960 0.000 0.000 0.319 52 G HA3 0.541 4.502 3.960 0.000 0.000 0.319 52 G C -0.888 173.871 174.900 -0.234 0.000 1.126 52 G CA -0.592 44.427 45.100 -0.135 0.000 0.889 52 G HN 0.581 nan 8.290 nan 0.000 0.457 53 L N 2.477 123.496 121.223 -0.339 0.000 2.287 53 L HA 0.514 4.854 4.340 0.000 0.000 0.287 53 L C -0.202 176.320 176.870 -0.579 0.000 1.022 53 L CA -1.051 53.431 54.840 -0.597 0.000 0.814 53 L CB 1.959 43.467 42.059 -0.918 0.000 1.217 53 L HN 0.309 nan 8.230 nan 0.000 0.420 54 V N 4.725 124.369 119.914 -0.449 0.000 2.327 54 V HA 0.443 4.563 4.120 0.000 0.000 0.272 54 V C -1.060 175.023 176.094 -0.017 0.000 1.019 54 V CA -0.184 61.954 62.300 -0.270 0.000 0.814 54 V CB 0.572 32.232 31.823 -0.272 0.000 1.040 54 V HN 0.415 nan 8.190 nan 0.000 0.440 55 F N 6.470 126.322 119.950 -0.164 0.000 2.334 55 F HA 0.505 5.032 4.527 0.000 0.000 0.367 55 F C 0.630 176.355 175.800 -0.125 0.000 1.115 55 F CA -1.421 56.482 58.000 -0.162 0.000 1.116 55 F CB 1.478 40.402 39.000 -0.127 0.000 1.230 55 F HN 0.321 nan 8.300 nan 0.000 0.484 56 L N 1.997 123.231 121.223 0.018 0.000 2.622 56 L HA -0.006 4.334 4.340 0.000 0.000 0.233 56 L C 0.550 177.426 176.870 0.010 0.000 1.156 56 L CA 0.819 55.664 54.840 0.009 0.000 0.866 56 L CB -1.000 41.045 42.059 -0.024 0.000 0.980 56 L HN 0.373 nan 8.230 nan 0.000 0.448 57 K N -0.033 120.339 120.400 -0.047 0.000 2.619 57 K HA 0.607 4.927 4.320 0.000 0.000 0.251 57 K C -0.550 176.052 176.600 0.003 0.000 0.987 57 K CA -0.168 56.114 56.287 -0.009 0.000 0.844 57 K CB 1.047 33.471 32.500 -0.128 0.000 1.237 57 K HN -0.057 nan 8.250 nan 0.000 0.447 58 A N 2.388 125.251 122.820 0.071 0.000 2.615 58 A HA 0.332 4.652 4.320 0.000 0.000 0.230 58 A C 0.085 177.682 177.584 0.022 0.000 1.062 58 A CA 1.095 53.187 52.037 0.092 0.000 0.758 58 A CB -0.022 19.027 19.000 0.083 0.000 0.995 58 A HN 0.921 nan 8.150 nan 0.000 0.511 59 S N 0.540 116.271 115.700 0.051 0.000 2.828 59 S HA 0.244 4.714 4.470 0.000 0.000 0.149 59 S C 0.744 175.384 174.600 0.067 0.000 0.924 59 S CA 0.152 58.336 58.200 -0.027 0.000 1.044 59 S CB -0.394 62.661 63.200 -0.240 0.000 1.595 59 S HN 0.840 nan 8.310 nan 0.000 0.454 60 T N 2.803 117.405 114.554 0.081 0.000 2.737 60 T HA -0.161 4.189 4.350 0.000 0.000 0.269 60 T C 1.908 176.661 174.700 0.090 0.000 1.040 60 T CA 1.661 63.818 62.100 0.095 0.000 1.142 60 T CB -0.201 68.705 68.868 0.063 0.000 0.861 60 T HN 0.613 nan 8.240 nan 0.000 0.456 61 R N 0.423 120.960 120.500 0.061 0.000 2.073 61 R HA -0.117 4.223 4.340 0.000 0.000 0.234 61 R C 2.372 178.718 176.300 0.076 0.000 1.134 61 R CA 1.838 57.971 56.100 0.056 0.000 0.952 61 R CB -0.505 29.821 30.300 0.043 0.000 0.850 61 R HN 0.303 nan 8.270 nan 0.000 0.433 62 T N 0.308 114.907 114.554 0.076 0.000 2.857 62 T HA -0.085 4.265 4.350 0.000 0.000 0.266 62 T C 1.756 176.667 174.700 0.353 0.000 1.048 62 T CA 1.292 63.478 62.100 0.144 0.000 1.139 62 T CB -0.183 68.646 68.868 -0.065 0.000 0.874 62 T HN 0.312 nan 8.240 nan 0.000 0.455 63 R N 0.517 121.246 120.500 0.382 0.000 2.073 63 R HA -0.032 4.308 4.340 0.000 0.000 0.234 63 R C 2.466 178.907 176.300 0.235 0.000 1.134 63 R CA 1.181 57.562 56.100 0.470 0.000 0.952 63 R CB -0.735 29.808 30.300 0.405 0.000 0.850 63 R HN 0.237 nan 8.270 nan 0.000 0.433 64 V N 0.708 120.709 119.914 0.146 0.000 2.343 64 V HA -0.220 3.900 4.120 0.000 0.000 0.247 64 V C 2.128 178.245 176.094 0.037 0.000 1.051 64 V CA 2.438 64.781 62.300 0.072 0.000 1.036 64 V CB -0.187 31.667 31.823 0.052 0.000 0.654 64 V HN 0.701 nan 8.190 nan 0.000 0.451 65 S N -0.930 114.787 115.700 0.028 0.000 2.383 65 S HA -0.158 4.312 4.470 0.000 0.000 0.227 65 S C 1.927 176.459 174.600 -0.115 0.000 1.026 65 S CA 1.622 59.776 58.200 -0.077 0.000 0.981 65 S CB -0.800 62.316 63.200 -0.139 0.000 0.818 65 S HN 0.534 nan 8.310 nan 0.000 0.472 66 F N 2.098 122.042 119.950 -0.010 0.000 2.163 66 F HA 0.055 4.582 4.527 0.000 0.000 0.297 66 F C 3.116 178.847 175.800 -0.115 0.000 1.094 66 F CA 1.372 59.357 58.000 -0.025 0.000 1.290 66 F CB -1.012 38.018 39.000 0.051 0.000 1.017 66 F HN 0.287 nan 8.300 nan 0.000 0.483 67 T N -0.864 113.709 114.554 0.031 0.000 2.737 67 T HA -0.123 4.227 4.350 0.000 0.000 0.265 67 T C 2.146 176.583 174.700 -0.437 0.000 1.038 67 T CA 1.662 63.599 62.100 -0.273 0.000 1.144 67 T CB -0.535 68.174 68.868 -0.263 0.000 0.866 67 T HN -0.002 nan 8.240 nan 0.000 0.434 68 V N 1.853 121.661 119.914 -0.176 0.000 2.427 68 V HA -0.041 4.079 4.120 0.000 0.000 0.248 68 V C 3.038 179.117 176.094 -0.026 0.000 1.051 68 V CA 1.640 63.918 62.300 -0.036 0.000 1.048 68 V CB -1.318 30.516 31.823 0.019 0.000 0.666 68 V HN 0.625 nan 8.190 nan 0.000 0.456 69 A N -0.365 122.413 122.820 -0.069 0.000 1.908 69 A HA -0.297 4.023 4.320 0.000 0.000 0.218 69 A C 2.164 179.746 177.584 -0.003 0.000 1.181 69 A CA 2.527 54.535 52.037 -0.049 0.000 0.627 69 A CB -0.518 18.421 19.000 -0.100 0.000 0.818 69 A HN 0.482 nan 8.150 nan 0.000 0.445 70 M N -1.715 117.864 119.600 -0.036 0.000 2.132 70 M HA -0.041 4.439 4.480 0.000 0.000 0.263 70 M C 1.799 178.155 176.300 0.094 0.000 1.065 70 M CA 1.446 56.744 55.300 -0.003 0.000 1.122 70 M CB -0.654 31.907 32.600 -0.065 0.000 1.365 70 M HN 0.409 nan 8.290 nan 0.000 0.411 71 Y N 0.791 121.110 120.300 0.031 0.000 2.165 71 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 71 Y C 2.408 178.325 175.900 0.028 0.000 1.155 71 Y CA 1.588 59.703 58.100 0.025 0.000 1.164 71 Y CB -1.363 37.109 38.460 0.019 0.000 0.978 71 Y HN 0.438 nan 8.280 nan 0.000 0.513 72 Q N -0.582 119.333 119.800 0.191 0.000 2.364 72 Q HA -0.082 4.258 4.340 0.000 0.000 0.207 72 Q C 1.724 177.783 176.000 0.098 0.000 0.970 72 Q CA 0.677 56.551 55.803 0.119 0.000 0.888 72 Q CB -0.141 28.650 28.738 0.088 0.000 0.951 72 Q HN 0.477 nan 8.270 nan 0.000 0.469 73 L N -1.137 120.147 121.223 0.102 0.000 2.592 73 L HA 0.166 4.506 4.340 0.000 0.000 0.227 73 L C 1.072 178.006 176.870 0.106 0.000 1.127 73 L CA 0.334 55.226 54.840 0.087 0.000 0.884 73 L CB 0.217 42.318 42.059 0.071 0.000 1.065 73 L HN 0.363 nan 8.230 nan 0.000 0.457 74 G N -0.066 108.812 108.800 0.130 0.000 2.143 74 G HA2 -0.223 3.737 3.960 0.000 0.000 0.249 74 G HA3 -0.223 3.737 3.960 0.000 0.000 0.249 74 G C 0.493 175.473 174.900 0.133 0.000 0.981 74 G CA -0.043 45.144 45.100 0.145 0.000 0.665 74 G HN 0.503 nan 8.290 nan 0.000 0.528 75 G N -1.619 107.258 108.800 0.128 0.000 2.557 75 G HA2 0.622 4.582 3.960 0.000 0.000 0.302 75 G HA3 0.622 4.582 3.960 0.000 0.000 0.302 75 G C -0.294 174.696 174.900 0.151 0.000 1.311 75 G CA -0.239 44.911 45.100 0.084 0.000 1.030 75 G HN 0.268 nan 8.290 nan 0.000 0.509 76 Q N -1.625 118.233 119.800 0.097 0.000 2.378 76 Q HA 0.678 5.019 4.340 0.000 0.000 0.276 76 Q C -0.890 175.157 176.000 0.078 0.000 1.083 76 Q CA -0.593 55.306 55.803 0.160 0.000 0.856 76 Q CB 2.269 31.054 28.738 0.078 0.000 1.383 76 Q HN 0.273 nan 8.270 nan 0.000 0.458 77 V N 1.557 121.520 119.914 0.082 0.000 2.876 77 V HA 0.619 4.739 4.120 0.000 0.000 0.312 77 V C -0.570 175.504 176.094 -0.033 0.000 1.085 77 V CA -0.674 61.597 62.300 -0.048 0.000 0.945 77 V CB 2.375 34.072 31.823 -0.210 0.000 1.017 77 V HN 0.599 nan 8.190 nan 0.000 0.428 78 I N 2.088 122.610 120.570 -0.081 0.000 2.571 78 I HA 0.394 4.564 4.170 0.000 0.000 0.289 78 I C -1.409 174.619 176.117 -0.147 0.000 1.115 78 I CA -0.471 60.779 61.300 -0.084 0.000 1.045 78 I CB 2.289 40.250 38.000 -0.065 0.000 1.238 78 I HN 0.555 nan 8.210 nan 0.000 0.424 79 D N 6.717 127.025 120.400 -0.153 0.000 2.280 79 D HA 0.466 5.106 4.640 0.000 0.000 0.243 79 D C -0.757 175.438 176.300 -0.175 0.000 1.129 79 D CA -0.043 53.819 54.000 -0.230 0.000 0.848 79 D CB 0.989 41.664 40.800 -0.208 0.000 1.107 79 D HN 0.156 nan 8.370 nan 0.000 0.471 92 P HA -0.036 nan 4.420 nan 0.000 0.266 92 P C 1.016 178.203 177.300 -0.188 0.000 1.193 92 P CA -0.052 62.965 63.100 -0.137 0.000 0.770 92 P CB 0.661 32.261 31.700 -0.166 0.000 0.836 93 V N 1.925 121.690 119.914 -0.248 0.000 2.515 93 V HA -0.252 3.868 4.120 0.000 0.000 0.250 93 V C 2.028 177.871 176.094 -0.417 0.000 1.058 93 V CA 1.672 63.724 62.300 -0.414 0.000 1.064 93 V CB -1.255 30.201 31.823 -0.612 0.000 0.675 93 V HN 0.593 nan 8.190 nan 0.000 0.461 94 R N 0.734 120.956 120.500 -0.464 0.000 2.127 94 R HA -0.166 4.174 4.340 0.000 0.000 0.238 94 R C 1.698 177.738 176.300 -0.433 0.000 1.134 94 R CA 2.107 57.752 56.100 -0.758 0.000 0.975 94 R CB -0.928 28.529 30.300 -1.405 0.000 0.865 94 R HN 0.464 nan 8.270 nan 0.000 0.447 95 D N 0.841 121.064 120.400 -0.295 0.000 2.110 95 D HA -0.123 4.517 4.640 0.000 0.000 0.202 95 D C 2.163 178.398 176.300 -0.109 0.000 0.975 95 D CA 2.264 56.159 54.000 -0.174 0.000 0.839 95 D CB -0.557 40.165 40.800 -0.130 0.000 0.996 95 D HN 0.434 nan 8.370 nan 0.000 0.464 96 T N -0.588 113.911 114.554 -0.092 0.000 2.788 96 T HA -0.076 4.274 4.350 0.000 0.000 0.268 96 T C 2.045 176.762 174.700 0.028 0.000 1.044 96 T CA 1.762 63.856 62.100 -0.010 0.000 1.139 96 T CB -0.327 68.564 68.868 0.038 0.000 0.867 96 T HN 0.053 nan 8.240 nan 0.000 0.454 97 A N 1.728 124.540 122.820 -0.012 0.000 1.902 97 A HA 0.017 4.337 4.320 0.000 0.000 0.217 97 A C 2.620 180.242 177.584 0.064 0.000 1.181 97 A CA 1.405 53.498 52.037 0.094 0.000 0.623 97 A CB -0.649 18.394 19.000 0.072 0.000 0.818 97 A HN 0.583 nan 8.150 nan 0.000 0.443 98 R N -1.062 119.443 120.500 0.008 0.000 2.092 98 R HA -0.052 4.288 4.340 0.000 0.000 0.231 98 R C 2.118 178.371 176.300 -0.078 0.000 1.119 98 R CA 1.275 57.370 56.100 -0.008 0.000 0.970 98 R CB -0.537 29.751 30.300 -0.020 0.000 0.864 98 R HN 0.425 nan 8.270 nan 0.000 0.440 99 V N 0.827 120.679 119.914 -0.104 0.000 2.379 99 V HA -0.164 3.956 4.120 0.000 0.000 0.245 99 V C 1.850 177.757 176.094 -0.312 0.000 1.044 99 V CA 1.487 63.649 62.300 -0.230 0.000 1.036 99 V CB -0.176 31.567 31.823 -0.133 0.000 0.664 99 V HN 0.172 nan 8.190 nan 0.000 0.453 100 L N 1.475 122.654 121.223 -0.073 0.000 2.083 100 L HA 0.049 4.389 4.340 0.000 0.000 0.209 100 L C 2.561 179.423 176.870 -0.013 0.000 1.083 100 L CA 2.201 57.058 54.840 0.028 0.000 0.752 100 L CB -1.619 40.501 42.059 0.101 0.000 0.899 100 L HN 0.427 nan 8.230 nan 0.000 0.433 101 G N -1.476 107.307 108.800 -0.028 0.000 2.535 101 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 101 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 101 G C 1.641 176.504 174.900 -0.063 0.000 1.122 101 G CA 0.176 45.266 45.100 -0.017 0.000 0.769 101 G HN 0.209 nan 8.290 nan 0.000 0.549 102 R N -1.011 119.379 120.500 -0.183 0.000 2.290 102 R HA 0.182 4.522 4.340 0.000 0.000 0.197 102 R C 1.135 177.356 176.300 -0.133 0.000 0.913 102 R CA 0.233 56.197 56.100 -0.226 0.000 1.040 102 R CB -0.096 29.965 30.300 -0.399 0.000 0.992 102 R HN 0.478 nan 8.270 nan 0.000 0.500 103 Y N -0.531 119.773 120.300 0.008 0.000 2.539 103 Y HA 0.138 4.688 4.550 0.000 0.000 0.284 103 Y C 1.327 177.224 175.900 -0.005 0.000 1.134 103 Y CA -0.728 57.372 58.100 0.000 0.000 1.251 103 Y CB -0.117 38.342 38.460 -0.003 0.000 1.260 103 Y HN -0.249 nan 8.280 nan 0.000 0.528 104 V N -2.410 117.596 119.914 0.153 0.000 3.234 104 V HA 0.497 4.617 4.120 0.000 0.000 0.317 104 V C 0.057 176.177 176.094 0.043 0.000 1.147 104 V CA -0.713 61.632 62.300 0.076 0.000 1.037 104 V CB 2.087 33.940 31.823 0.050 0.000 1.148 104 V HN 0.121 nan 8.190 nan 0.000 0.455 105 D N 0.274 120.689 120.400 0.024 0.000 2.433 105 D HA 0.399 5.039 4.640 0.000 0.000 0.211 105 D C 0.540 176.847 176.300 0.012 0.000 1.114 105 D CA 1.014 55.025 54.000 0.019 0.000 0.837 105 D CB 1.492 42.303 40.800 0.018 0.000 0.984 105 D HN 1.021 nan 8.370 nan 0.000 0.505 106 G N 0.699 109.500 108.800 0.001 0.000 2.655 106 G HA2 0.492 4.452 3.960 0.000 0.000 0.296 106 G HA3 0.492 4.452 3.960 0.000 0.000 0.296 106 G C -1.784 173.091 174.900 -0.040 0.000 1.485 106 G CA -0.692 44.402 45.100 -0.011 0.000 0.869 106 G HN -0.004 nan 8.290 nan 0.000 0.540 107 L N 0.839 122.028 121.223 -0.056 0.000 2.385 107 L HA 0.767 5.107 4.340 0.000 0.000 0.273 107 L C 0.201 176.973 176.870 -0.163 0.000 0.990 107 L CA -1.107 53.665 54.840 -0.112 0.000 0.821 107 L CB 2.316 44.318 42.059 -0.096 0.000 1.279 107 L HN 0.759 nan 8.230 nan 0.000 0.412 108 A N 5.191 127.857 122.820 -0.257 0.000 2.267 108 A HA 0.744 5.064 4.320 0.000 0.000 0.315 108 A C -0.754 176.707 177.584 -0.205 0.000 1.297 108 A CA -0.396 51.412 52.037 -0.382 0.000 0.865 108 A CB 0.776 19.268 19.000 -0.846 0.000 1.165 108 A HN 0.739 nan 8.150 nan 0.000 0.513 109 I N 1.361 121.836 120.570 -0.159 0.000 2.689 109 I HA 0.755 4.926 4.170 0.000 0.000 0.299 109 I C -0.633 175.420 176.117 -0.108 0.000 1.059 109 I CA -1.083 60.158 61.300 -0.099 0.000 1.055 109 I CB 1.889 39.697 38.000 -0.320 0.000 1.243 109 I HN 0.651 nan 8.210 nan 0.000 0.425 110 R N 5.058 125.512 120.500 -0.078 0.000 2.388 110 R HA 0.563 4.904 4.340 0.000 0.000 0.314 110 R C -1.061 175.075 176.300 -0.273 0.000 0.959 110 R CA -0.177 55.770 56.100 -0.255 0.000 0.851 110 R CB 1.434 31.445 30.300 -0.483 0.000 1.168 110 R HN 0.947 nan 8.270 nan 0.000 0.472 111 T N -0.254 114.133 114.554 -0.278 0.000 2.773 111 T HA 0.440 4.790 4.350 0.000 0.000 0.278 111 T C 0.444 174.897 174.700 -0.411 0.000 1.011 111 T CA -0.653 61.262 62.100 -0.308 0.000 1.014 111 T CB 0.797 69.639 68.868 -0.043 0.000 1.293 111 T HN 0.296 nan 8.240 nan 0.000 0.554 112 F N 0.897 120.867 119.950 0.033 0.000 2.243 112 F HA 0.550 5.077 4.527 0.000 0.000 0.287 112 F C 1.899 177.726 175.800 0.045 0.000 1.067 112 F CA 0.235 58.254 58.000 0.031 0.000 1.304 112 F CB -0.597 38.423 39.000 0.033 0.000 1.087 112 F HN 0.748 nan 8.300 nan 0.000 0.513 113 A N 0.491 123.457 122.820 0.243 0.000 2.366 113 A HA 0.219 4.539 4.320 0.000 0.000 0.272 113 A C 1.139 178.787 177.584 0.107 0.000 1.135 113 A CA -0.357 51.770 52.037 0.151 0.000 0.804 113 A CB 0.643 19.720 19.000 0.129 0.000 1.064 113 A HN 0.347 nan 8.150 nan 0.000 0.499 114 Q N 1.788 121.638 119.800 0.084 0.000 2.226 114 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 114 Q C 1.838 177.873 176.000 0.060 0.000 0.975 114 Q CA 2.629 58.475 55.803 0.071 0.000 0.866 114 Q CB -0.309 28.448 28.738 0.033 0.000 0.915 114 Q HN 0.883 nan 8.270 nan 0.000 0.440 115 T N -0.782 113.801 114.554 0.047 0.000 2.857 115 T HA -0.141 4.209 4.350 0.000 0.000 0.266 115 T C 1.563 176.312 174.700 0.080 0.000 1.048 115 T CA 1.408 63.536 62.100 0.046 0.000 1.139 115 T CB -0.225 68.658 68.868 0.025 0.000 0.874 115 T HN 0.562 nan 8.240 nan 0.000 0.455 116 E N -0.283 119.980 120.200 0.106 0.000 2.204 116 E HA -0.108 4.242 4.350 0.000 0.000 0.195 116 E C 2.087 178.834 176.600 0.244 0.000 0.990 116 E CA 0.835 57.326 56.400 0.151 0.000 0.821 116 E CB -0.216 29.589 29.700 0.175 0.000 0.750 116 E HN 0.443 nan 8.360 nan 0.000 0.477 117 L N 1.327 122.663 121.223 0.188 0.000 2.027 117 L HA -0.114 4.226 4.340 0.000 0.000 0.206 117 L C 1.767 178.754 176.870 0.194 0.000 1.074 117 L CA 1.856 56.808 54.840 0.187 0.000 0.745 117 L CB -0.229 41.885 42.059 0.092 0.000 0.898 117 L HN 0.085 nan 8.230 nan 0.000 0.433 118 E N -0.782 119.501 120.200 0.137 0.000 2.265 118 E HA -0.199 4.151 4.350 0.000 0.000 0.196 118 E C 1.948 178.633 176.600 0.143 0.000 0.996 118 E CA 0.737 57.208 56.400 0.118 0.000 0.832 118 E CB -0.066 29.680 29.700 0.078 0.000 0.756 118 E HN 0.488 nan 8.360 nan 0.000 0.491 119 E N 0.329 120.617 120.200 0.146 0.000 2.031 119 E HA -0.167 4.183 4.350 0.000 0.000 0.193 119 E C 1.853 178.567 176.600 0.189 0.000 0.994 119 E CA 1.181 57.656 56.400 0.125 0.000 0.800 119 E CB -0.226 29.503 29.700 0.048 0.000 0.752 119 E HN 0.397 nan 8.360 nan 0.000 0.447 120 Y N 0.688 121.072 120.300 0.140 0.000 2.181 120 Y HA -0.194 4.356 4.550 0.000 0.000 0.288 120 Y C 2.410 178.382 175.900 0.120 0.000 1.146 120 Y CA 1.281 59.460 58.100 0.132 0.000 1.164 120 Y CB -0.493 38.011 38.460 0.074 0.000 0.982 120 Y HN 0.072 nan 8.280 nan 0.000 0.515 121 A N -0.845 122.129 122.820 0.257 0.000 1.978 121 A HA -0.263 4.057 4.320 0.000 0.000 0.220 121 A C 2.106 179.744 177.584 0.090 0.000 1.170 121 A CA 1.982 54.105 52.037 0.142 0.000 0.636 121 A CB -0.906 18.156 19.000 0.104 0.000 0.810 121 A HN 0.595 nan 8.150 nan 0.000 0.448 122 H N -2.101 116.952 119.070 -0.028 0.000 2.395 122 H HA -0.066 4.490 4.556 0.000 0.000 0.299 122 H C 1.175 176.316 175.328 -0.313 0.000 1.070 122 H CA 1.787 57.707 56.048 -0.214 0.000 1.356 122 H CB 0.047 29.597 29.762 -0.353 0.000 1.401 122 H HN 0.580 nan 8.280 nan 0.000 0.524 123 Y N -0.532 119.893 120.300 0.208 0.000 2.481 123 Y HA 0.306 4.856 4.550 0.000 0.000 0.258 123 Y C 2.593 178.527 175.900 0.057 0.000 1.103 123 Y CA 0.476 58.651 58.100 0.126 0.000 1.287 123 Y CB -0.068 38.432 38.460 0.067 0.000 1.108 123 Y HN 0.223 nan 8.280 nan 0.000 0.529 124 A N 0.335 123.278 122.820 0.205 0.000 1.892 124 A HA 0.032 4.352 4.320 0.000 0.000 0.218 124 A C 2.348 179.980 177.584 0.078 0.000 1.188 124 A CA 2.061 54.184 52.037 0.143 0.000 0.631 124 A CB -1.345 17.746 19.000 0.151 0.000 0.822 124 A HN 0.727 nan 8.150 nan 0.000 0.447 125 G N -1.487 107.343 108.800 0.049 0.000 2.179 125 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 125 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 125 G C 0.244 175.154 174.900 0.018 0.000 0.977 125 G CA 0.599 45.710 45.100 0.019 0.000 0.641 125 G HN 1.568 nan 8.290 nan 0.000 0.533 126 I N -3.377 117.210 120.570 0.029 0.000 2.969 126 I HA 0.707 4.877 4.170 0.000 0.000 0.307 126 I C -2.663 173.470 176.117 0.027 0.000 1.149 126 I CA -3.268 58.047 61.300 0.025 0.000 1.008 126 I CB 1.742 39.757 38.000 0.025 0.000 1.232 126 I HN -0.177 nan 8.210 nan 0.000 0.435 127 P HA 0.098 nan 4.420 nan 0.000 0.264 127 P C -0.863 176.445 177.300 0.014 0.000 1.183 127 P CA 0.043 63.154 63.100 0.019 0.000 0.763 127 P CB 0.608 32.316 31.700 0.014 0.000 0.807 128 V N 5.257 125.182 119.914 0.019 0.000 2.540 128 V HA 0.430 4.550 4.120 0.000 0.000 0.302 128 V C 0.185 176.281 176.094 0.003 0.000 1.035 128 V CA -0.460 61.843 62.300 0.007 0.000 0.873 128 V CB 1.701 33.547 31.823 0.039 0.000 0.992 128 V HN 0.377 nan 8.190 nan 0.000 0.428 129 I N 3.595 124.149 120.570 -0.026 0.000 2.474 129 I HA 0.393 4.563 4.170 0.000 0.000 0.294 129 I C -0.143 175.962 176.117 -0.021 0.000 1.005 129 I CA -0.701 60.600 61.300 0.002 0.000 1.113 129 I CB 1.986 40.008 38.000 0.035 0.000 1.289 129 I HN 0.538 nan 8.210 nan 0.000 0.436 130 N N 4.794 123.512 118.700 0.030 0.000 2.402 130 N HA 0.198 4.938 4.740 0.000 0.000 0.259 130 N C 0.521 176.058 175.510 0.045 0.000 1.167 130 N CA 0.043 53.104 53.050 0.017 0.000 0.949 130 N CB 1.452 39.967 38.487 0.047 0.000 1.212 130 N HN 0.757 nan 8.380 nan 0.000 0.493 131 A N 3.924 126.712 122.820 -0.053 0.000 2.119 131 A HA 0.266 4.586 4.320 0.000 0.000 0.216 131 A C 0.485 177.977 177.584 -0.153 0.000 1.152 131 A CA 0.454 52.472 52.037 -0.030 0.000 0.708 131 A CB -0.006 18.832 19.000 -0.271 0.000 0.805 131 A HN 0.678 nan 8.150 nan 0.000 0.460 132 L N -1.023 120.066 121.223 -0.224 0.000 4.834 132 L HA 0.198 4.538 4.340 0.000 0.000 0.241 132 L C -0.923 175.800 176.870 -0.246 0.000 1.063 132 L CA -0.014 54.608 54.840 -0.363 0.000 0.963 132 L CB 1.331 43.056 42.059 -0.555 0.000 1.648 132 L HN 0.347 nan 8.230 nan 0.000 0.392 133 T N -2.392 112.070 114.554 -0.154 0.000 2.841 133 T HA 0.412 4.763 4.350 0.000 0.000 0.296 133 T C 0.104 174.804 174.700 0.001 0.000 1.166 133 T CA -0.754 61.307 62.100 -0.064 0.000 1.007 133 T CB 1.932 70.817 68.868 0.030 0.000 1.253 133 T HN 0.440 nan 8.240 nan 0.000 0.511 134 D N -0.455 119.997 120.400 0.087 0.000 2.178 134 D HA -0.054 4.586 4.640 0.000 0.000 0.201 134 D C 1.532 177.926 176.300 0.157 0.000 0.980 134 D CA 1.475 55.551 54.000 0.128 0.000 0.842 134 D CB -0.216 40.694 40.800 0.183 0.000 0.948 134 D HN 0.747 nan 8.370 nan 0.000 0.472 135 H N -0.318 118.808 119.070 0.093 0.000 2.415 135 H HA 0.225 4.781 4.556 0.000 0.000 0.297 135 H C 0.334 175.786 175.328 0.206 0.000 1.048 135 H CA 0.936 57.087 56.048 0.173 0.000 1.365 135 H CB 0.586 30.423 29.762 0.125 0.000 1.421 135 H HN -0.006 nan 8.280 nan 0.000 0.533 136 E N -1.469 118.764 120.200 0.054 0.000 2.445 136 E HA 0.169 4.519 4.350 0.000 0.000 0.279 136 E C -1.414 175.225 176.600 0.064 0.000 1.018 136 E CA -0.738 55.664 56.400 0.005 0.000 0.816 136 E CB 2.047 31.750 29.700 0.004 0.000 1.356 136 E HN 0.349 nan 8.360 nan 0.000 0.462 137 H N 1.322 120.370 119.070 -0.037 0.000 2.562 137 H HA 0.215 4.771 4.556 0.000 0.000 0.230 137 H C -2.242 173.079 175.328 -0.013 0.000 1.415 137 H CA -1.993 54.043 56.048 -0.020 0.000 1.454 137 H CB 1.019 30.765 29.762 -0.028 0.000 1.716 137 H HN 0.193 nan 8.280 nan 0.000 0.538 138 P HA -0.186 nan 4.420 nan 0.000 0.214 138 P C 1.326 178.645 177.300 0.032 0.000 1.163 138 P CA 1.256 64.396 63.100 0.067 0.000 0.883 138 P CB 0.225 31.971 31.700 0.077 0.000 0.788 139 C N -1.431 117.918 119.300 0.081 0.000 2.425 139 C HA -0.129 4.331 4.460 0.000 0.000 0.277 139 C C 2.824 177.743 174.990 -0.119 0.000 1.280 139 C CA 0.971 59.994 59.018 0.007 0.000 1.744 139 C CB -1.746 26.036 27.740 0.070 0.000 1.989 139 C HN 0.276 nan 8.230 nan 0.000 0.491 140 Q N 1.058 120.672 119.800 -0.310 0.000 2.084 140 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 140 Q C 2.034 177.926 176.000 -0.181 0.000 0.978 140 Q CA 1.964 57.507 55.803 -0.433 0.000 0.844 140 Q CB -0.372 27.751 28.738 -1.024 0.000 0.898 140 Q HN 0.467 nan 8.270 nan 0.000 0.426 141 V N 0.428 120.256 119.914 -0.142 0.000 2.453 141 V HA -0.194 3.926 4.120 0.000 0.000 0.247 141 V C 2.355 178.429 176.094 -0.033 0.000 1.048 141 V CA 1.393 63.648 62.300 -0.074 0.000 1.049 141 V CB -0.666 31.104 31.823 -0.089 0.000 0.672 141 V HN 0.532 nan 8.190 nan 0.000 0.457 142 V N -0.499 119.395 119.914 -0.033 0.000 2.407 142 V HA -0.178 3.943 4.120 0.000 0.000 0.248 142 V C 2.463 178.561 176.094 0.007 0.000 1.055 142 V CA 2.001 64.296 62.300 -0.007 0.000 1.049 142 V CB -1.380 30.439 31.823 -0.007 0.000 0.662 142 V HN 0.376 nan 8.190 nan 0.000 0.455 143 A N 0.721 123.533 122.820 -0.014 0.000 1.877 143 A HA -0.198 4.122 4.320 0.000 0.000 0.216 143 A C 1.998 179.606 177.584 0.041 0.000 1.186 143 A CA 1.920 53.961 52.037 0.005 0.000 0.620 143 A CB -0.851 18.129 19.000 -0.033 0.000 0.822 143 A HN 0.605 nan 8.150 nan 0.000 0.443 144 D N -0.125 120.306 120.400 0.051 0.000 2.117 144 D HA -0.124 4.517 4.640 0.000 0.000 0.197 144 D C 1.751 178.109 176.300 0.097 0.000 0.987 144 D CA 0.993 55.059 54.000 0.110 0.000 0.829 144 D CB -0.341 40.577 40.800 0.197 0.000 0.961 144 D HN 0.246 nan 8.370 nan 0.000 0.460 145 L N 0.814 122.076 121.223 0.065 0.000 2.131 145 L HA -0.085 4.255 4.340 0.000 0.000 0.210 145 L C 2.420 179.338 176.870 0.080 0.000 1.092 145 L CA 0.918 55.796 54.840 0.064 0.000 0.759 145 L CB -0.874 41.209 42.059 0.040 0.000 0.903 145 L HN 0.083 nan 8.230 nan 0.000 0.435 146 L N -1.408 119.862 121.223 0.078 0.000 2.027 146 L HA -0.214 4.126 4.340 0.000 0.000 0.206 146 L C 2.306 179.232 176.870 0.093 0.000 1.074 146 L CA 1.433 56.326 54.840 0.089 0.000 0.745 146 L CB -0.329 41.786 42.059 0.093 0.000 0.898 146 L HN 0.295 nan 8.230 nan 0.000 0.433 147 T N 0.066 114.675 114.554 0.092 0.000 2.708 147 T HA -0.181 4.169 4.350 0.000 0.000 0.266 147 T C 1.854 176.622 174.700 0.113 0.000 1.037 147 T CA 1.487 63.640 62.100 0.089 0.000 1.146 147 T CB -0.251 68.662 68.868 0.076 0.000 0.865 147 T HN 0.215 nan 8.240 nan 0.000 0.435 148 I N 0.787 121.445 120.570 0.147 0.000 2.208 148 I HA -0.194 3.976 4.170 0.000 0.000 0.245 148 I C 2.823 179.080 176.117 0.232 0.000 1.097 148 I CA 1.167 62.605 61.300 0.229 0.000 1.363 148 I CB -0.288 37.818 38.000 0.177 0.000 1.051 148 I HN 0.077 nan 8.210 nan 0.000 0.413 149 R N 1.589 122.172 120.500 0.138 0.000 2.083 149 R HA -0.202 4.138 4.340 0.000 0.000 0.237 149 R C 2.001 178.345 176.300 0.072 0.000 1.137 149 R CA 1.809 57.967 56.100 0.096 0.000 0.951 149 R CB -0.400 29.932 30.300 0.053 0.000 0.851 149 R HN 0.402 nan 8.270 nan 0.000 0.434 150 E N -0.818 119.419 120.200 0.063 0.000 2.268 150 E HA -0.122 4.228 4.350 0.000 0.000 0.195 150 E C 1.358 177.953 176.600 -0.009 0.000 0.995 150 E CA 1.199 57.620 56.400 0.034 0.000 0.836 150 E CB -0.074 29.656 29.700 0.051 0.000 0.763 150 E HN 0.430 nan 8.360 nan 0.000 0.491 151 N N -0.733 117.960 118.700 -0.011 0.000 2.409 151 N HA 0.037 4.777 4.740 0.000 0.000 0.174 151 N C 0.511 175.754 175.510 -0.446 0.000 1.037 151 N CA 0.625 53.547 53.050 -0.214 0.000 0.898 151 N CB 0.320 38.659 38.487 -0.247 0.000 1.010 151 N HN 0.051 nan 8.380 nan 0.000 0.445 152 F N -1.537 118.399 119.950 -0.024 0.000 2.746 152 F HA 0.377 4.904 4.527 0.000 0.000 0.320 152 F C 1.537 177.306 175.800 -0.051 0.000 1.097 152 F CA -0.120 57.852 58.000 -0.047 0.000 1.195 152 F CB 0.651 39.605 39.000 -0.077 0.000 1.056 152 F HN -0.049 nan 8.300 nan 0.000 0.562 153 G N 1.795 110.647 108.800 0.087 0.000 2.166 153 G HA2 -0.313 3.648 3.960 0.000 0.000 0.260 153 G HA3 -0.313 3.648 3.960 0.000 0.000 0.260 153 G C 0.323 175.240 174.900 0.027 0.000 0.986 153 G CA 0.672 45.789 45.100 0.028 0.000 0.683 153 G HN 0.549 nan 8.290 nan 0.000 0.527 154 R N -2.517 118.023 120.500 0.065 0.000 2.752 154 R HA 0.716 5.056 4.340 0.000 0.000 0.277 154 R C -0.074 176.244 176.300 0.030 0.000 1.024 154 R CA -0.699 55.416 56.100 0.025 0.000 0.866 154 R CB 0.210 30.511 30.300 0.001 0.000 1.278 154 R HN 0.221 nan 8.270 nan 0.000 0.473 155 L N -0.654 120.577 121.223 0.014 0.000 2.746 155 L HA 0.440 4.780 4.340 0.000 0.000 0.230 155 L C 0.709 177.581 176.870 0.003 0.000 1.034 155 L CA 0.273 55.124 54.840 0.019 0.000 0.922 155 L CB 0.498 42.603 42.059 0.077 0.000 1.496 155 L HN 0.797 nan 8.230 nan 0.000 0.498 156 A N 0.528 123.357 122.820 0.016 0.000 2.488 156 A HA 0.438 4.758 4.320 0.000 0.000 0.249 156 A C 1.314 178.891 177.584 -0.013 0.000 1.083 156 A CA 0.892 52.938 52.037 0.014 0.000 0.768 156 A CB -0.150 18.861 19.000 0.018 0.000 1.017 156 A HN 0.650 nan 8.150 nan 0.000 0.496 157 G N 1.021 109.819 108.800 -0.003 0.000 2.268 157 G HA2 -0.187 3.774 3.960 0.000 0.000 0.240 157 G HA3 -0.187 3.774 3.960 0.000 0.000 0.240 157 G C 0.071 174.981 174.900 0.016 0.000 1.010 157 G CA 0.334 45.435 45.100 0.002 0.000 0.618 157 G HN 0.815 nan 8.290 nan 0.000 0.516 158 L N 0.758 121.963 121.223 -0.030 0.000 2.464 158 L HA 0.572 4.912 4.340 0.000 0.000 0.264 158 L C 0.783 177.732 176.870 0.132 0.000 1.199 158 L CA 0.247 55.105 54.840 0.030 0.000 0.818 158 L CB 0.843 42.776 42.059 -0.210 0.000 1.102 158 L HN 0.237 nan 8.230 nan 0.000 0.473 159 K N 2.026 122.565 120.400 0.233 0.000 2.358 159 K HA 0.525 4.845 4.320 0.000 0.000 0.260 159 K C -1.598 174.996 176.600 -0.009 0.000 0.956 159 K CA -0.806 55.491 56.287 0.016 0.000 0.834 159 K CB 1.275 33.717 32.500 -0.097 0.000 1.102 159 K HN 0.398 nan 8.250 nan 0.000 0.431 160 L N 3.640 124.867 121.223 0.007 0.000 2.307 160 L HA 0.614 4.954 4.340 0.000 0.000 0.284 160 L C -1.252 175.644 176.870 0.043 0.000 1.023 160 L CA -0.147 54.712 54.840 0.030 0.000 0.810 160 L CB 1.393 43.472 42.059 0.034 0.000 1.231 160 L HN 0.684 nan 8.230 nan 0.000 0.423 161 A N 5.020 127.877 122.820 0.063 0.000 2.291 161 A HA 0.484 4.805 4.320 0.000 0.000 0.311 161 A C -1.656 176.007 177.584 0.132 0.000 1.224 161 A CA -0.424 51.656 52.037 0.073 0.000 0.821 161 A CB 0.204 19.216 19.000 0.021 0.000 1.172 161 A HN 0.729 nan 8.150 nan 0.000 0.494 162 Y N 3.535 123.858 120.300 0.038 0.000 2.331 162 Y HA 0.531 5.081 4.550 0.000 0.000 0.338 162 Y C -0.227 175.731 175.900 0.097 0.000 0.992 162 Y CA -0.620 57.516 58.100 0.060 0.000 1.121 162 Y CB 1.560 40.006 38.460 -0.023 0.000 1.184 162 Y HN 0.740 nan 8.280 nan 0.000 0.469 163 V N 4.176 123.821 119.914 -0.448 0.000 2.604 163 V HA 1.056 5.176 4.120 0.000 0.000 0.305 163 V C 0.053 175.984 176.094 -0.272 0.000 1.043 163 V CA 0.108 62.323 62.300 -0.142 0.000 0.888 163 V CB 0.875 32.720 31.823 0.037 0.000 0.995 163 V HN 1.294 nan 8.190 nan 0.000 0.429 164 G N 3.485 112.290 108.800 0.008 0.000 2.250 164 G HA2 0.002 3.962 3.960 0.000 0.000 0.196 164 G HA3 0.002 3.962 3.960 0.000 0.000 0.196 164 G C -1.097 173.894 174.900 0.150 0.000 1.308 164 G CA 0.044 45.203 45.100 0.098 0.000 1.207 164 G HN 1.207 nan 8.290 nan 0.000 0.505 165 D N 0.799 121.367 120.400 0.280 0.000 2.308 165 D HA 0.512 5.152 4.640 0.000 0.000 0.251 165 D C 1.004 177.508 176.300 0.340 0.000 1.127 165 D CA 0.854 55.046 54.000 0.319 0.000 0.876 165 D CB 1.020 41.963 40.800 0.239 0.000 1.176 165 D HN 0.946 nan 8.370 nan 0.000 0.446 166 G N 3.695 112.649 108.800 0.257 0.000 2.916 166 G HA2 0.153 4.113 3.960 0.000 0.000 0.280 166 G HA3 0.153 4.113 3.960 0.000 0.000 0.280 166 G C 0.205 175.068 174.900 -0.063 0.000 0.758 166 G CA -0.565 44.590 45.100 0.092 0.000 1.993 166 G HN 0.611 nan 8.290 nan 0.000 0.564 167 N N 0.389 118.988 118.700 -0.167 0.000 2.752 167 N HA 0.140 4.880 4.740 0.000 0.000 0.316 167 N C 1.455 176.592 175.510 -0.623 0.000 1.343 167 N CA -0.458 52.426 53.050 -0.277 0.000 0.875 167 N CB 0.101 38.554 38.487 -0.056 0.000 1.120 167 N HN 0.149 nan 8.380 nan 0.000 0.562 168 N N -0.622 117.858 118.700 -0.367 0.000 2.149 168 N HA -0.194 4.546 4.740 0.000 0.000 0.188 168 N C 1.528 176.915 175.510 -0.205 0.000 1.019 168 N CA 2.234 55.111 53.050 -0.288 0.000 0.857 168 N CB -1.211 37.225 38.487 -0.084 0.000 0.997 168 N HN 0.472 nan 8.380 nan 0.000 0.426 169 V N -2.515 117.307 119.914 -0.152 0.000 2.548 169 V HA 0.219 4.339 4.120 0.000 0.000 0.249 169 V C 2.371 178.240 176.094 -0.375 0.000 1.055 169 V CA 1.293 63.501 62.300 -0.154 0.000 1.065 169 V CB -1.220 30.580 31.823 -0.038 0.000 0.681 169 V HN 0.381 nan 8.190 nan 0.000 0.462 170 A N -0.035 122.442 122.820 -0.572 0.000 1.933 170 A HA -0.196 4.124 4.320 0.000 0.000 0.218 170 A C 2.000 179.380 177.584 -0.341 0.000 1.175 170 A CA 2.012 53.589 52.037 -0.766 0.000 0.628 170 A CB -1.113 17.348 19.000 -0.898 0.000 0.814 170 A HN 0.802 nan 8.150 nan 0.000 0.444 171 H N -0.990 117.901 119.070 -0.297 0.000 2.321 171 H HA -0.077 4.480 4.556 0.000 0.000 0.300 171 H C 2.577 177.776 175.328 -0.216 0.000 1.087 171 H CA 1.143 57.041 56.048 -0.249 0.000 1.319 171 H CB 0.098 29.666 29.762 -0.324 0.000 1.379 171 H HN 0.499 nan 8.280 nan 0.000 0.501 172 S N 0.547 116.207 115.700 -0.068 0.000 2.383 172 S HA -0.104 4.366 4.470 0.000 0.000 0.227 172 S C 2.244 176.770 174.600 -0.123 0.000 1.026 172 S CA 0.632 58.783 58.200 -0.081 0.000 0.981 172 S CB -0.179 62.984 63.200 -0.060 0.000 0.818 172 S HN 0.236 nan 8.310 nan 0.000 0.472 173 L N 1.037 122.137 121.223 -0.205 0.000 2.042 173 L HA -0.155 4.185 4.340 0.000 0.000 0.210 173 L C 2.269 179.047 176.870 -0.153 0.000 1.076 173 L CA 1.150 55.850 54.840 -0.233 0.000 0.749 173 L CB -0.579 41.243 42.059 -0.395 0.000 0.893 173 L HN 0.307 nan 8.230 nan 0.000 0.432 174 L N -0.651 120.489 121.223 -0.138 0.000 2.012 174 L HA -0.272 4.068 4.340 0.000 0.000 0.210 174 L C 2.500 179.330 176.870 -0.067 0.000 1.073 174 L CA 1.416 56.204 54.840 -0.087 0.000 0.748 174 L CB -0.421 41.597 42.059 -0.068 0.000 0.891 174 L HN 0.269 nan 8.230 nan 0.000 0.431 175 L N -1.015 120.168 121.223 -0.067 0.000 2.056 175 L HA -0.100 4.241 4.340 0.000 0.000 0.207 175 L C 2.642 179.479 176.870 -0.054 0.000 1.078 175 L CA 1.255 56.064 54.840 -0.053 0.000 0.749 175 L CB -1.106 40.926 42.059 -0.045 0.000 0.901 175 L HN 0.308 nan 8.230 nan 0.000 0.433 176 G N -0.694 108.068 108.800 -0.064 0.000 2.414 176 G HA2 -0.211 3.749 3.960 0.000 0.000 0.215 176 G HA3 -0.211 3.749 3.960 0.000 0.000 0.215 176 G C 1.631 176.496 174.900 -0.059 0.000 1.188 176 G CA 0.869 45.931 45.100 -0.063 0.000 0.783 176 G HN 0.379 nan 8.290 nan 0.000 0.537 177 C N 1.091 120.358 119.300 -0.056 0.000 2.413 177 C HA 0.113 4.574 4.460 0.000 0.000 0.276 177 C C 3.545 178.518 174.990 -0.029 0.000 1.236 177 C CA 0.908 59.903 59.018 -0.037 0.000 1.735 177 C CB -1.088 26.629 27.740 -0.038 0.000 2.031 177 C HN 0.571 nan 8.230 nan 0.000 0.474 178 A N 0.931 123.731 122.820 -0.033 0.000 1.873 178 A HA -0.262 4.058 4.320 0.000 0.000 0.218 178 A C 2.106 179.673 177.584 -0.027 0.000 1.193 178 A CA 2.050 54.072 52.037 -0.024 0.000 0.629 178 A CB -0.629 18.355 19.000 -0.026 0.000 0.826 178 A HN 0.709 nan 8.150 nan 0.000 0.447 179 K N -0.498 119.873 120.400 -0.048 0.000 2.281 179 K HA -0.101 4.219 4.320 0.000 0.000 0.203 179 K C 1.387 177.922 176.600 -0.108 0.000 1.046 179 K CA 1.498 57.739 56.287 -0.077 0.000 0.938 179 K CB -0.323 32.115 32.500 -0.102 0.000 0.737 179 K HN 0.605 nan 8.250 nan 0.000 0.458 180 V N -3.698 116.176 119.914 -0.068 0.000 3.483 180 V HA 0.396 4.516 4.120 0.000 0.000 0.301 180 V C 0.813 176.956 176.094 0.083 0.000 1.389 180 V CA 0.259 62.566 62.300 0.011 0.000 1.101 180 V CB -0.038 31.805 31.823 0.032 0.000 0.971 180 V HN 0.333 nan 8.190 nan 0.000 0.434 181 G N 0.711 109.535 108.800 0.040 0.000 2.143 181 G HA2 -0.337 3.624 3.960 0.000 0.000 0.248 181 G HA3 -0.337 3.624 3.960 0.000 0.000 0.248 181 G C -0.006 174.907 174.900 0.022 0.000 0.991 181 G CA 0.614 45.735 45.100 0.036 0.000 0.689 181 G HN 0.735 nan 8.290 nan 0.000 0.522 182 M N 1.876 121.484 119.600 0.013 0.000 2.144 182 M HA 0.562 5.042 4.480 0.000 0.000 0.356 182 M C 0.462 176.763 176.300 0.002 0.000 1.217 182 M CA -0.300 55.003 55.300 0.005 0.000 1.087 182 M CB 0.761 33.360 32.600 -0.001 0.000 1.609 182 M HN 0.078 nan 8.290 nan 0.000 0.467 183 S N 5.380 121.085 115.700 0.008 0.000 2.564 183 S HA 0.485 4.955 4.470 0.000 0.000 0.278 183 S C -0.461 174.140 174.600 0.003 0.000 1.333 183 S CA -0.518 57.686 58.200 0.006 0.000 1.048 183 S CB 0.550 63.755 63.200 0.008 0.000 0.900 183 S HN 0.724 nan 8.310 nan 0.000 0.505 184 I N 1.515 122.086 120.570 0.002 0.000 2.619 184 I HA 0.686 4.857 4.170 0.000 0.000 0.292 184 I C -1.245 174.883 176.117 0.019 0.000 1.100 184 I CA -0.787 60.517 61.300 0.007 0.000 1.043 184 I CB 1.556 39.550 38.000 -0.010 0.000 1.239 184 I HN 0.652 nan 8.210 nan 0.000 0.420 185 A N 7.095 129.938 122.820 0.037 0.000 2.340 185 A HA 0.591 4.911 4.320 0.000 0.000 0.297 185 A C -1.478 176.164 177.584 0.097 0.000 1.195 185 A CA -0.507 51.562 52.037 0.053 0.000 0.769 185 A CB 1.474 20.499 19.000 0.041 0.000 1.163 185 A HN 0.595 nan 8.150 nan 0.000 0.472 186 V N 3.412 123.393 119.914 0.112 0.000 2.333 186 V HA 0.694 4.814 4.120 0.000 0.000 0.274 186 V C 0.273 176.483 176.094 0.194 0.000 1.028 186 V CA -0.018 62.396 62.300 0.189 0.000 0.851 186 V CB 0.940 32.848 31.823 0.141 0.000 1.000 186 V HN 1.303 nan 8.190 nan 0.000 0.456 187 A N 5.330 128.293 122.820 0.237 0.000 2.249 187 A HA 0.792 5.112 4.320 0.000 0.000 0.314 187 A C 0.256 178.013 177.584 0.288 0.000 1.290 187 A CA 0.108 52.315 52.037 0.284 0.000 0.893 187 A CB 0.694 19.875 19.000 0.302 0.000 1.165 187 A HN 1.173 nan 8.150 nan 0.000 0.530 188 T N 0.804 115.439 114.554 0.136 0.000 2.916 188 T HA 0.791 5.141 4.350 0.000 0.000 0.292 188 T C -3.120 171.390 174.700 -0.317 0.000 1.055 188 T CA -2.228 59.753 62.100 -0.198 0.000 1.009 188 T CB 1.814 70.698 68.868 0.027 0.000 1.118 188 T HN 0.244 nan 8.240 nan 0.000 0.497 189 P HA 0.216 nan 4.420 nan 0.000 0.274 189 P C 0.948 178.231 177.300 -0.028 0.000 1.260 189 P CA -0.233 62.654 63.100 -0.355 0.000 0.793 189 P CB 0.397 31.658 31.700 -0.732 0.000 1.048 190 E N 1.209 121.416 120.200 0.012 0.000 2.094 190 E HA -0.239 4.111 4.350 0.000 0.000 0.232 190 E C 1.651 178.269 176.600 0.030 0.000 1.055 190 E CA 2.601 59.019 56.400 0.030 0.000 0.923 190 E CB -1.391 28.313 29.700 0.008 0.000 0.815 190 E HN 0.572 nan 8.360 nan 0.000 0.502 191 G N -2.024 106.788 108.800 0.021 0.000 3.383 191 G HA2 0.126 4.086 3.960 0.000 0.000 0.251 191 G HA3 0.126 4.086 3.960 0.000 0.000 0.251 191 G C -0.189 174.502 174.900 -0.348 0.000 1.203 191 G CA -0.233 44.773 45.100 -0.157 0.000 0.852 191 G HN 0.160 nan 8.290 nan 0.000 0.531 192 F N 1.868 121.780 119.950 -0.063 0.000 2.893 192 F HA 0.246 4.774 4.527 0.000 0.000 0.340 192 F C 1.107 176.911 175.800 0.006 0.000 1.300 192 F CA -1.021 56.972 58.000 -0.012 0.000 1.227 192 F CB 0.131 39.132 39.000 0.000 0.000 1.044 192 F HN -0.029 nan 8.300 nan 0.000 0.512 193 T N -1.709 112.905 114.554 0.100 0.000 2.904 193 T HA 0.492 4.842 4.350 0.000 0.000 0.290 193 T C -2.376 172.391 174.700 0.113 0.000 1.018 193 T CA -2.050 60.107 62.100 0.095 0.000 1.075 193 T CB 1.355 70.258 68.868 0.058 0.000 0.986 193 T HN -0.115 nan 8.240 nan 0.000 0.523 194 P HA 0.136 nan 4.420 nan 0.000 0.271 194 P C -0.283 177.124 177.300 0.179 0.000 1.233 194 P CA -0.368 62.857 63.100 0.209 0.000 0.789 194 P CB 0.254 32.049 31.700 0.158 0.000 0.951 195 D N 1.877 122.413 120.400 0.228 0.000 2.472 195 D HA -0.015 4.625 4.640 0.000 0.000 0.248 195 D C -1.520 174.759 176.300 -0.034 0.000 1.174 195 D CA -1.490 52.523 54.000 0.021 0.000 0.883 195 D CB 0.177 40.886 40.800 -0.153 0.000 1.149 195 D HN 0.100 nan 8.370 nan 0.000 0.488 196 P HA -0.179 nan 4.420 nan 0.000 0.217 196 P C 0.889 178.172 177.300 -0.027 0.000 1.148 196 P CA 1.964 65.058 63.100 -0.011 0.000 0.834 196 P CB 0.169 31.866 31.700 -0.005 0.000 0.783 197 A N -0.576 122.223 122.820 -0.036 0.000 1.898 197 A HA -0.146 4.174 4.320 0.000 0.000 0.216 197 A C 2.278 179.832 177.584 -0.051 0.000 1.181 197 A CA 2.058 54.074 52.037 -0.036 0.000 0.620 197 A CB -1.792 17.190 19.000 -0.029 0.000 0.819 197 A HN 0.192 nan 8.150 nan 0.000 0.442 198 V N -0.975 118.879 119.914 -0.100 0.000 2.358 198 V HA -0.179 3.941 4.120 0.000 0.000 0.246 198 V C 2.462 178.507 176.094 -0.081 0.000 1.047 198 V CA 2.481 64.706 62.300 -0.126 0.000 1.035 198 V CB -1.477 30.163 31.823 -0.305 0.000 0.658 198 V HN 0.651 nan 8.190 nan 0.000 0.452 199 S N 2.026 117.687 115.700 -0.065 0.000 2.382 199 S HA -0.092 4.378 4.470 0.000 0.000 0.228 199 S C 2.195 176.780 174.600 -0.024 0.000 1.027 199 S CA 1.563 59.744 58.200 -0.032 0.000 0.991 199 S CB -0.998 62.195 63.200 -0.011 0.000 0.823 199 S HN 1.141 nan 8.310 nan 0.000 0.469 200 A N 2.838 125.644 122.820 -0.024 0.000 1.865 200 A HA -0.100 4.220 4.320 0.000 0.000 0.217 200 A C 2.293 179.867 177.584 -0.017 0.000 1.191 200 A CA 2.000 54.028 52.037 -0.016 0.000 0.623 200 A CB -0.851 18.140 19.000 -0.016 0.000 0.826 200 A HN 0.504 nan 8.150 nan 0.000 0.444 201 R N 0.319 120.805 120.500 -0.023 0.000 2.105 201 R HA -0.044 4.296 4.340 0.000 0.000 0.239 201 R C 2.065 178.352 176.300 -0.021 0.000 1.135 201 R CA 2.060 58.148 56.100 -0.020 0.000 0.967 201 R CB -0.988 29.299 30.300 -0.022 0.000 0.861 201 R HN 0.399 nan 8.270 nan 0.000 0.442 202 A N -0.569 122.234 122.820 -0.027 0.000 1.902 202 A HA -0.092 4.228 4.320 0.000 0.000 0.217 202 A C 2.234 179.807 177.584 -0.018 0.000 1.181 202 A CA 1.842 53.863 52.037 -0.026 0.000 0.623 202 A CB -0.660 18.320 19.000 -0.032 0.000 0.818 202 A HN 0.444 nan 8.150 nan 0.000 0.443 203 S N -0.712 114.979 115.700 -0.014 0.000 2.402 203 S HA -0.150 4.321 4.470 0.000 0.000 0.229 203 S C 1.886 176.481 174.600 -0.007 0.000 1.021 203 S CA 1.254 59.449 58.200 -0.008 0.000 0.974 203 S CB -0.224 62.972 63.200 -0.005 0.000 0.800 203 S HN 0.758 nan 8.310 nan 0.000 0.484 204 E N 0.769 120.964 120.200 -0.009 0.000 2.110 204 E HA -0.139 4.211 4.350 0.000 0.000 0.193 204 E C 1.658 178.254 176.600 -0.007 0.000 0.988 204 E CA 1.021 57.417 56.400 -0.007 0.000 0.804 204 E CB 0.009 29.704 29.700 -0.008 0.000 0.745 204 E HN 0.343 nan 8.360 nan 0.000 0.458 205 I N 0.859 121.424 120.570 -0.009 0.000 2.406 205 I HA -0.097 4.073 4.170 0.000 0.000 0.249 205 I C 2.563 178.677 176.117 -0.006 0.000 1.122 205 I CA 1.009 62.303 61.300 -0.009 0.000 1.431 205 I CB -1.483 36.508 38.000 -0.016 0.000 1.087 205 I HN 0.132 nan 8.210 nan 0.000 0.424 206 A N 1.363 124.179 122.820 -0.007 0.000 1.948 206 A HA -0.152 4.169 4.320 0.000 0.000 0.220 206 A C 2.472 180.057 177.584 0.001 0.000 1.177 206 A CA 2.005 54.040 52.037 -0.003 0.000 0.636 206 A CB -1.343 17.655 19.000 -0.003 0.000 0.815 206 A HN 0.435 nan 8.150 nan 0.000 0.449 207 G N -0.770 108.030 108.800 0.000 0.000 2.432 207 G HA2 -0.182 3.778 3.960 0.000 0.000 0.219 207 G HA3 -0.182 3.778 3.960 0.000 0.000 0.219 207 G C 1.651 176.553 174.900 0.003 0.000 1.135 207 G CA 0.769 45.871 45.100 0.002 0.000 0.767 207 G HN 0.609 nan 8.290 nan 0.000 0.550 208 R N -0.144 120.358 120.500 0.003 0.000 2.300 208 R HA 0.097 4.438 4.340 0.000 0.000 0.199 208 R C 2.123 178.429 176.300 0.010 0.000 0.920 208 R CA 1.183 57.286 56.100 0.005 0.000 1.046 208 R CB 0.181 30.484 30.300 0.004 0.000 0.984 208 R HN 0.464 nan 8.270 nan 0.000 0.493 209 T N -4.675 109.886 114.554 0.011 0.000 2.971 209 T HA 0.242 4.592 4.350 0.000 0.000 0.252 209 T C 1.370 176.080 174.700 0.018 0.000 1.022 209 T CA 0.509 62.620 62.100 0.019 0.000 0.980 209 T CB 1.123 70.003 68.868 0.020 0.000 1.044 209 T HN 0.258 nan 8.240 nan 0.000 0.501 210 G N 1.245 110.052 108.800 0.012 0.000 2.176 210 G HA2 0.066 4.026 3.960 0.000 0.000 0.232 210 G HA3 0.066 4.026 3.960 0.000 0.000 0.232 210 G C 0.260 175.166 174.900 0.011 0.000 0.986 210 G CA -0.125 44.981 45.100 0.011 0.000 0.643 210 G HN 1.147 nan 8.290 nan 0.000 0.522 211 A N 0.057 122.882 122.820 0.010 0.000 2.269 211 A HA 0.796 5.116 4.320 0.000 0.000 0.319 211 A C 0.248 177.835 177.584 0.005 0.000 1.110 211 A CA 0.311 52.352 52.037 0.008 0.000 0.847 211 A CB 0.639 19.642 19.000 0.006 0.000 1.161 211 A HN 1.154 nan 8.150 nan 0.000 0.497 212 E N 0.430 120.633 120.200 0.005 0.000 2.176 212 E HA 0.542 4.892 4.350 0.000 0.000 0.267 212 E C -1.583 175.019 176.600 0.004 0.000 0.893 212 E CA -0.751 55.652 56.400 0.005 0.000 0.761 212 E CB 1.632 31.335 29.700 0.006 0.000 1.133 212 E HN 0.194 nan 8.360 nan 0.000 0.409 213 V N 4.089 124.005 119.914 0.003 0.000 2.385 213 V HA 0.167 4.287 4.120 0.000 0.000 0.269 213 V C -0.144 175.956 176.094 0.011 0.000 1.043 213 V CA -0.357 61.945 62.300 0.004 0.000 0.906 213 V CB 0.751 32.573 31.823 -0.002 0.000 0.995 213 V HN 0.736 nan 8.190 nan 0.000 0.467 214 Q N 4.093 123.904 119.800 0.018 0.000 2.333 214 Q HA 0.601 4.941 4.340 0.000 0.000 0.267 214 Q C -0.744 175.280 176.000 0.041 0.000 1.012 214 Q CA -0.517 55.303 55.803 0.028 0.000 0.824 214 Q CB 3.186 31.942 28.738 0.030 0.000 1.290 214 Q HN 0.783 nan 8.270 nan 0.000 0.449 215 I N 4.098 124.695 120.570 0.044 0.000 2.464 215 I HA 0.282 4.453 4.170 0.000 0.000 0.277 215 I C -1.704 174.454 176.117 0.068 0.000 1.040 215 I CA -0.661 60.674 61.300 0.059 0.000 1.153 215 I CB 0.337 38.365 38.000 0.047 0.000 1.274 215 I HN 0.484 nan 8.210 nan 0.000 0.469 216 L N 6.562 127.839 121.223 0.090 0.000 2.421 216 L HA 0.632 4.972 4.340 0.000 0.000 0.267 216 L C 0.936 177.888 176.870 0.137 0.000 1.036 216 L CA -0.559 54.340 54.840 0.098 0.000 0.829 216 L CB 0.507 42.623 42.059 0.095 0.000 1.437 216 L HN 0.508 nan 8.230 nan 0.000 0.488 217 R N -0.348 120.238 120.500 0.142 0.000 2.194 217 R HA 0.155 4.495 4.340 0.000 0.000 0.194 217 R C -0.314 176.124 176.300 0.230 0.000 0.985 217 R CA 0.145 56.363 56.100 0.196 0.000 1.104 217 R CB 0.005 30.382 30.300 0.128 0.000 1.092 217 R HN 0.696 nan 8.270 nan 0.000 0.555 218 D N 1.882 122.358 120.400 0.128 0.000 2.325 218 D HA 0.094 4.734 4.640 0.000 0.000 0.251 218 D C -1.546 174.797 176.300 0.071 0.000 1.196 218 D CA -2.185 51.861 54.000 0.076 0.000 0.866 218 D CB 1.553 42.398 40.800 0.075 0.000 1.101 218 D HN 0.066 nan 8.370 nan 0.000 0.476 219 P HA -0.156 nan 4.420 nan 0.000 0.216 219 P C 1.285 178.505 177.300 -0.133 0.000 1.153 219 P CA 0.958 63.990 63.100 -0.114 0.000 0.848 219 P CB 0.032 31.503 31.700 -0.382 0.000 0.787 220 F N 0.827 120.735 119.950 -0.071 0.000 2.186 220 F HA -0.102 4.425 4.527 0.000 0.000 0.299 220 F C 2.663 178.449 175.800 -0.024 0.000 1.090 220 F CA 1.316 59.290 58.000 -0.043 0.000 1.307 220 F CB -1.208 37.762 39.000 -0.049 0.000 1.019 220 F HN -0.032 nan 8.300 nan 0.000 0.489 221 E N 0.791 121.086 120.200 0.158 0.000 2.077 221 E HA -0.176 4.174 4.350 0.000 0.000 0.193 221 E C 2.158 178.790 176.600 0.053 0.000 0.989 221 E CA 1.450 57.904 56.400 0.090 0.000 0.800 221 E CB -0.413 29.331 29.700 0.074 0.000 0.746 221 E HN 0.239 nan 8.360 nan 0.000 0.452 222 A N 0.421 123.267 122.820 0.043 0.000 1.929 222 A HA 0.120 4.440 4.320 0.000 0.000 0.216 222 A C 2.389 179.970 177.584 -0.004 0.000 1.176 222 A CA 1.682 53.735 52.037 0.027 0.000 0.628 222 A CB -0.783 18.247 19.000 0.050 0.000 0.816 222 A HN 0.357 nan 8.150 nan 0.000 0.444 223 A N -0.309 122.491 122.820 -0.033 0.000 1.930 223 A HA -0.017 4.304 4.320 0.000 0.000 0.217 223 A C 1.604 179.165 177.584 -0.040 0.000 1.175 223 A CA 0.645 52.646 52.037 -0.059 0.000 0.627 223 A CB -0.411 18.508 19.000 -0.135 0.000 0.815 223 A HN 0.482 nan 8.150 nan 0.000 0.443 224 R N -0.136 120.360 120.500 -0.006 0.000 2.504 224 R HA 0.171 4.511 4.340 0.000 0.000 0.291 224 R C 1.205 177.479 176.300 -0.044 0.000 0.974 224 R CA 1.017 57.117 56.100 -0.001 0.000 1.077 224 R CB -0.354 29.963 30.300 0.028 0.000 0.926 224 R HN 0.881 nan 8.270 nan 0.000 0.407 225 G N 2.260 111.019 108.800 -0.069 0.000 2.245 225 G HA2 -0.367 3.593 3.960 0.000 0.000 0.264 225 G HA3 -0.367 3.593 3.960 0.000 0.000 0.264 225 G C 0.198 174.925 174.900 -0.288 0.000 0.985 225 G CA 0.255 45.270 45.100 -0.141 0.000 0.625 225 G HN 0.970 nan 8.290 nan 0.000 0.536 226 A N 0.159 122.857 122.820 -0.203 0.000 2.511 226 A HA 0.547 4.867 4.320 0.000 0.000 0.242 226 A C 1.124 178.556 177.584 -0.252 0.000 1.069 226 A CA 0.778 52.681 52.037 -0.224 0.000 0.763 226 A CB 0.076 19.023 19.000 -0.087 0.000 1.001 226 A HN 0.459 nan 8.150 nan 0.000 0.498 227 H N 1.199 120.222 119.070 -0.079 0.000 2.547 227 H HA 0.214 4.770 4.556 0.000 0.000 0.272 227 H C -0.477 174.828 175.328 -0.039 0.000 0.971 227 H CA 0.880 56.847 56.048 -0.136 0.000 1.245 227 H CB 0.237 29.709 29.762 -0.483 0.000 1.440 227 H HN 0.539 nan 8.280 nan 0.000 0.540 228 I N 1.266 121.880 120.570 0.073 0.000 2.534 228 I HA 0.180 4.350 4.170 0.000 0.000 0.288 228 I C -0.751 175.421 176.117 0.093 0.000 1.077 228 I CA -0.201 61.168 61.300 0.116 0.000 1.051 228 I CB 2.939 41.018 38.000 0.133 0.000 1.234 228 I HN -0.188 nan 8.210 nan 0.000 0.425 229 L N 5.950 127.221 121.223 0.079 0.000 2.287 229 L HA 0.495 4.835 4.340 0.000 0.000 0.287 229 L C -1.307 175.608 176.870 0.076 0.000 1.022 229 L CA -0.763 54.106 54.840 0.048 0.000 0.814 229 L CB 1.192 43.246 42.059 -0.009 0.000 1.217 229 L HN 0.509 nan 8.230 nan 0.000 0.420 230 Y N 2.450 122.724 120.300 -0.045 0.000 2.446 230 Y HA 0.622 5.173 4.550 0.000 0.000 0.345 230 Y C -0.135 175.614 175.900 -0.252 0.000 0.984 230 Y CA -0.407 57.661 58.100 -0.053 0.000 1.058 230 Y CB 2.279 40.795 38.460 0.093 0.000 1.220 230 Y HN 0.519 nan 8.280 nan 0.000 0.455 231 T N 3.788 118.264 114.554 -0.130 0.000 2.843 231 T HA 0.421 4.771 4.350 0.000 0.000 0.302 231 T C -2.068 172.341 174.700 -0.485 0.000 1.232 231 T CA -0.440 61.439 62.100 -0.368 0.000 1.009 231 T CB 1.610 70.274 68.868 -0.341 0.000 1.254 231 T HN 0.726 nan 8.240 nan 0.000 0.504 232 D N 0.058 120.225 120.400 -0.389 0.000 2.732 232 D HA 0.554 5.194 4.640 0.000 0.000 0.292 232 D C -0.528 175.606 176.300 -0.277 0.000 1.135 232 D CA -0.365 53.419 54.000 -0.359 0.000 1.071 232 D CB 1.896 42.752 40.800 0.093 0.000 1.457 232 D HN 0.397 nan 8.370 nan 0.000 0.547 233 V N 1.581 121.412 119.914 -0.138 0.000 2.963 233 V HA 0.076 4.196 4.120 0.000 0.000 0.306 233 V C 0.274 176.334 176.094 -0.056 0.000 1.077 233 V CA -0.187 62.041 62.300 -0.119 0.000 1.124 233 V CB 0.405 32.211 31.823 -0.028 0.000 0.987 233 V HN 0.399 nan 8.190 nan 0.000 0.487 234 W N 1.958 123.108 121.300 -0.250 0.000 2.161 234 W HA 0.271 4.931 4.660 0.000 0.000 0.344 234 W C 1.096 177.354 176.519 -0.435 0.000 1.262 234 W CA -0.810 56.128 57.345 -0.680 0.000 1.270 234 W CB -0.147 28.602 29.460 -1.185 0.000 1.126 234 W HN 0.671 nan 8.180 nan 0.000 0.598 246 R N 1.796 122.403 120.500 0.178 0.000 2.122 246 R HA -0.111 4.229 4.340 0.000 0.000 0.236 246 R C 1.850 178.228 176.300 0.129 0.000 1.129 246 R CA 1.521 57.732 56.100 0.185 0.000 0.925 246 R CB -0.506 29.903 30.300 0.181 0.000 0.850 246 R HN 0.164 nan 8.270 nan 0.000 0.431 247 L N 1.419 122.708 121.223 0.111 0.000 1.970 247 L HA -0.237 4.103 4.340 0.000 0.000 0.212 247 L C 2.569 179.430 176.870 -0.016 0.000 1.071 247 L CA 1.784 56.668 54.840 0.073 0.000 0.751 247 L CB -1.466 40.663 42.059 0.117 0.000 0.889 247 L HN 0.343 nan 8.230 nan 0.000 0.432 248 Q N -0.751 119.058 119.800 0.016 0.000 2.242 248 Q HA -0.260 4.081 4.340 0.000 0.000 0.211 248 Q C 2.159 178.107 176.000 -0.087 0.000 0.992 248 Q CA 1.515 57.317 55.803 -0.002 0.000 0.889 248 Q CB -0.573 28.200 28.738 0.059 0.000 0.913 248 Q HN 0.360 nan 8.270 nan 0.000 0.422 249 L N -1.434 119.674 121.223 -0.191 0.000 2.375 249 L HA 0.091 4.431 4.340 0.000 0.000 0.215 249 L C 1.254 177.670 176.870 -0.756 0.000 1.108 249 L CA 1.125 55.699 54.840 -0.444 0.000 0.830 249 L CB 0.058 41.780 42.059 -0.562 0.000 0.959 249 L HN -0.015 nan 8.230 nan 0.000 0.457 250 F N -1.195 118.426 119.950 -0.549 0.000 2.712 250 F HA 0.177 4.705 4.527 0.000 0.000 0.297 250 F C 2.033 177.498 175.800 -0.558 0.000 1.114 250 F CA -0.092 57.354 58.000 -0.923 0.000 1.305 250 F CB -0.062 37.510 39.000 -2.381 0.000 1.086 250 F HN -0.016 nan 8.300 nan 0.000 0.599 251 E N 0.616 120.721 120.200 -0.159 0.000 2.164 251 E HA -0.347 4.003 4.350 0.000 0.000 0.206 251 E C 1.619 178.309 176.600 0.149 0.000 1.032 251 E CA 2.121 58.589 56.400 0.112 0.000 0.832 251 E CB -0.393 29.362 29.700 0.091 0.000 0.742 251 E HN 0.489 nan 8.360 nan 0.000 0.460 252 Q N -0.447 119.379 119.800 0.042 0.000 2.369 252 Q HA -0.102 4.238 4.340 0.000 0.000 0.206 252 Q C 1.169 177.043 176.000 -0.210 0.000 0.963 252 Q CA 0.993 56.753 55.803 -0.072 0.000 0.894 252 Q CB -0.193 28.417 28.738 -0.214 0.000 0.965 252 Q HN 0.467 nan 8.270 nan 0.000 0.475 253 Y N 0.602 120.948 120.300 0.077 0.000 2.490 253 Y HA 0.081 4.631 4.550 0.000 0.000 0.281 253 Y C 0.864 176.854 175.900 0.150 0.000 1.174 253 Y CA -0.313 57.839 58.100 0.086 0.000 1.295 253 Y CB 0.092 38.616 38.460 0.105 0.000 1.062 253 Y HN 0.127 nan 8.280 nan 0.000 0.522 254 Q N 1.925 121.927 119.800 0.337 0.000 2.315 254 Q HA 0.064 4.405 4.340 0.000 0.000 0.289 254 Q C -0.358 175.679 176.000 0.062 0.000 1.044 254 Q CA -0.408 55.552 55.803 0.261 0.000 0.920 254 Q CB 0.590 29.491 28.738 0.271 0.000 1.214 254 Q HN 0.422 nan 8.270 nan 0.000 0.392 255 I N 3.704 124.281 120.570 0.012 0.000 2.312 255 I HA 0.310 4.480 4.170 0.000 0.000 0.291 255 I C -1.201 174.897 176.117 -0.031 0.000 1.031 255 I CA 0.005 61.274 61.300 -0.051 0.000 1.293 255 I CB 0.441 38.400 38.000 -0.069 0.000 1.403 255 I HN 0.715 nan 8.210 nan 0.000 0.484 256 N N 5.353 124.034 118.700 -0.033 0.000 3.343 256 N HA 0.672 5.412 4.740 0.000 0.000 0.330 256 N C 0.620 176.129 175.510 -0.003 0.000 1.560 256 N CA -0.357 52.690 53.050 -0.004 0.000 0.752 256 N CB 0.379 38.882 38.487 0.026 0.000 1.863 256 N HN 0.450 nan 8.380 nan 0.000 0.636 257 A N -0.214 122.616 122.820 0.017 0.000 1.883 257 A HA 0.024 4.344 4.320 0.000 0.000 0.217 257 A C 2.143 179.752 177.584 0.043 0.000 1.186 257 A CA 2.582 54.634 52.037 0.025 0.000 0.624 257 A CB -1.725 17.293 19.000 0.029 0.000 0.822 257 A HN 0.848 nan 8.150 nan 0.000 0.444 258 A N -0.710 122.154 122.820 0.073 0.000 1.917 258 A HA -0.113 4.207 4.320 0.000 0.000 0.219 258 A C 2.178 179.856 177.584 0.157 0.000 1.182 258 A CA 1.919 54.041 52.037 0.142 0.000 0.633 258 A CB -0.609 18.517 19.000 0.210 0.000 0.819 258 A HN 0.719 nan 8.150 nan 0.000 0.448 259 L N -0.852 120.373 121.223 0.003 0.000 2.131 259 L HA 0.047 4.387 4.340 0.000 0.000 0.206 259 L C 2.271 179.086 176.870 -0.092 0.000 1.087 259 L CA 1.234 55.949 54.840 -0.208 0.000 0.767 259 L CB -0.318 41.513 42.059 -0.380 0.000 0.917 259 L HN 0.404 nan 8.230 nan 0.000 0.441 260 L N -0.248 120.951 121.223 -0.040 0.000 1.994 260 L HA -0.275 4.065 4.340 0.000 0.000 0.208 260 L C 2.301 179.178 176.870 0.011 0.000 1.071 260 L CA 1.822 56.653 54.840 -0.015 0.000 0.745 260 L CB -0.594 41.463 42.059 -0.003 0.000 0.892 260 L HN 0.438 nan 8.230 nan 0.000 0.431 261 N N -0.714 118.004 118.700 0.031 0.000 2.322 261 N HA -0.218 4.522 4.740 0.000 0.000 0.189 261 N C 1.666 177.204 175.510 0.048 0.000 1.012 261 N CA 1.678 54.753 53.050 0.043 0.000 0.880 261 N CB -0.208 38.311 38.487 0.054 0.000 0.967 261 N HN 0.356 nan 8.380 nan 0.000 0.439 262 C N -0.424 118.908 119.300 0.053 0.000 2.475 262 C HA 0.387 4.847 4.460 0.000 0.000 0.279 262 C C 1.607 176.608 174.990 0.020 0.000 1.322 262 C CA -0.096 58.957 59.018 0.058 0.000 1.734 262 C CB -1.465 26.333 27.740 0.096 0.000 2.005 262 C HN 0.573 nan 8.230 nan 0.000 0.495 263 A N 0.861 123.681 122.820 -0.001 0.000 2.292 263 A HA 0.591 4.911 4.320 0.000 0.000 0.265 263 A C 0.731 178.314 177.584 -0.002 0.000 1.133 263 A CA 0.318 52.343 52.037 -0.020 0.000 0.807 263 A CB -0.356 18.633 19.000 -0.019 0.000 1.102 263 A HN 0.681 nan 8.150 nan 0.000 0.502 264 A N -1.105 121.702 122.820 -0.022 0.000 2.577 264 A HA 0.383 4.704 4.320 0.000 0.000 0.233 264 A C 1.646 179.281 177.584 0.085 0.000 1.076 264 A CA 0.604 52.662 52.037 0.036 0.000 0.767 264 A CB -0.653 18.404 19.000 0.094 0.000 1.017 264 A HN 2.074 nan 8.150 nan 0.000 0.511 265 A N 0.638 123.515 122.820 0.094 0.000 1.933 265 A HA -0.033 4.287 4.320 0.000 0.000 0.218 265 A C 1.104 178.747 177.584 0.098 0.000 1.175 265 A CA 1.904 53.990 52.037 0.082 0.000 0.628 265 A CB -0.451 18.592 19.000 0.071 0.000 0.814 265 A HN 0.848 nan 8.150 nan 0.000 0.444 266 E N 0.204 120.496 120.200 0.153 0.000 2.542 266 E HA 0.597 4.947 4.350 0.000 0.000 0.224 266 E C 0.030 176.794 176.600 0.273 0.000 1.110 266 E CA 0.206 56.700 56.400 0.157 0.000 1.350 266 E CB -0.548 29.233 29.700 0.136 0.000 1.302 266 E HN 0.445 nan 8.360 nan 0.000 0.435 267 A N 0.647 123.607 122.820 0.234 0.000 2.407 267 A HA 0.483 4.803 4.320 0.000 0.000 0.248 267 A C -0.208 177.511 177.584 0.224 0.000 1.082 267 A CA -0.355 51.845 52.037 0.272 0.000 0.785 267 A CB 0.247 19.331 19.000 0.140 0.000 1.020 267 A HN 0.311 nan 8.150 nan 0.000 0.489 268 I N 1.057 121.797 120.570 0.282 0.000 2.607 268 I HA 0.438 4.609 4.170 0.000 0.000 0.305 268 I C -0.349 175.825 176.117 0.094 0.000 0.995 268 I CA -0.236 61.167 61.300 0.173 0.000 1.148 268 I CB 2.188 40.334 38.000 0.243 0.000 1.323 268 I HN 0.325 nan 8.210 nan 0.000 0.461 269 V N 6.596 126.519 119.914 0.015 0.000 2.409 269 V HA 0.499 4.619 4.120 0.000 0.000 0.291 269 V C -0.227 175.794 176.094 -0.122 0.000 1.020 269 V CA -0.621 61.651 62.300 -0.045 0.000 0.848 269 V CB 1.347 33.128 31.823 -0.069 0.000 0.990 269 V HN 0.422 nan 8.190 nan 0.000 0.430 270 L N 4.074 125.182 121.223 -0.191 0.000 2.319 270 L HA 0.705 5.045 4.340 0.000 0.000 0.267 270 L C -0.751 175.747 176.870 -0.621 0.000 1.011 270 L CA -0.767 53.837 54.840 -0.392 0.000 0.818 270 L CB 2.161 43.973 42.059 -0.412 0.000 1.316 270 L HN 0.758 nan 8.230 nan 0.000 0.432 271 H N 0.039 118.678 119.070 -0.719 0.000 3.179 271 H HA 0.128 4.684 4.556 0.000 0.000 0.331 271 H C 0.628 175.692 175.328 -0.440 0.000 1.013 271 H CA -0.825 54.861 56.048 -0.603 0.000 1.430 271 H CB 1.351 30.862 29.762 -0.418 0.000 1.895 271 H HN 0.859 nan 8.280 nan 0.000 0.468 272 C N 4.068 123.307 119.300 -0.102 0.000 2.409 272 C HA 0.181 4.641 4.460 0.000 0.000 0.288 272 C C 0.960 176.012 174.990 0.104 0.000 1.395 272 C CA 0.055 59.105 59.018 0.052 0.000 1.792 272 C CB -1.745 26.088 27.740 0.155 0.000 1.847 272 C HN 0.806 nan 8.230 nan 0.000 0.534 273 L N -1.467 119.916 121.223 0.267 0.000 0.585 273 L HA -0.073 4.268 4.340 0.000 0.000 0.356 273 L C -2.205 174.688 176.870 0.038 0.000 1.004 273 L CA -0.018 54.829 54.840 0.011 0.000 1.223 273 L CB -1.098 40.925 42.059 -0.061 0.000 0.012 273 L HN 0.140 nan 8.230 nan 0.000 0.091 274 P HA 0.420 nan 4.420 nan 0.000 0.274 274 P C -1.006 176.102 177.300 -0.320 0.000 1.237 274 P CA -0.363 62.640 63.100 -0.162 0.000 0.793 274 P CB 1.349 32.971 31.700 -0.131 0.000 0.977 275 A N 1.795 124.329 122.820 -0.477 0.000 2.340 275 A HA 0.556 4.876 4.320 0.000 0.000 0.331 275 A C -0.503 176.823 177.584 -0.429 0.000 1.140 275 A CA -0.577 51.101 52.037 -0.599 0.000 0.801 275 A CB 0.614 19.104 19.000 -0.850 0.000 1.234 275 A HN 0.621 nan 8.150 nan 0.000 0.469 276 H N 2.058 121.020 119.070 -0.179 0.000 2.683 276 H HA 0.230 4.786 4.556 0.000 0.000 0.270 276 H C -0.335 174.875 175.328 -0.197 0.000 1.201 276 H CA -0.288 55.650 56.048 -0.184 0.000 1.277 276 H CB 0.356 29.973 29.762 -0.241 0.000 1.400 276 H HN 0.611 nan 8.280 nan 0.000 0.504 277 R N 0.670 121.147 120.500 -0.038 0.000 2.480 277 R HA 0.223 4.563 4.340 0.000 0.000 0.303 277 R C 0.993 177.266 176.300 -0.045 0.000 0.985 277 R CA 0.980 57.048 56.100 -0.053 0.000 1.051 277 R CB 0.284 30.565 30.300 -0.032 0.000 0.935 277 R HN 0.997 nan 8.270 nan 0.000 0.410 278 G N 1.917 110.684 108.800 -0.056 0.000 2.231 278 G HA2 -0.215 3.745 3.960 0.000 0.000 0.206 278 G HA3 -0.215 3.745 3.960 0.000 0.000 0.206 278 G C 0.467 175.335 174.900 -0.054 0.000 0.996 278 G CA 0.045 45.128 45.100 -0.029 0.000 0.645 278 G HN 0.601 nan 8.290 nan 0.000 0.498 279 E N 0.028 120.091 120.200 -0.228 0.000 3.018 279 E HA 0.130 4.481 4.350 0.000 0.000 0.293 279 E C 1.966 178.166 176.600 -0.666 0.000 0.886 279 E CA 0.088 56.106 56.400 -0.636 0.000 1.132 279 E CB -0.300 28.700 29.700 -1.165 0.000 2.610 279 E HN 0.278 nan 8.360 nan 0.000 0.572 280 E N 1.825 121.421 120.200 -1.008 0.000 2.268 280 E HA -0.092 4.258 4.350 0.000 0.000 0.195 280 E C 0.830 177.357 176.600 -0.121 0.000 0.995 280 E CA 0.817 56.952 56.400 -0.443 0.000 0.836 280 E CB -0.190 29.175 29.700 -0.559 0.000 0.763 280 E HN 0.268 nan 8.360 nan 0.000 0.491 281 I N -1.939 118.554 120.570 -0.128 0.000 3.006 281 I HA 0.408 4.578 4.170 0.000 0.000 0.306 281 I C -0.473 175.612 176.117 -0.055 0.000 1.250 281 I CA -1.114 60.153 61.300 -0.056 0.000 0.996 281 I CB 1.952 39.933 38.000 -0.032 0.000 1.261 281 I HN -0.090 nan 8.210 nan 0.000 0.442 282 T N -1.780 112.755 114.554 -0.032 0.000 2.929 282 T HA 0.404 4.755 4.350 0.000 0.000 0.284 282 T C 0.458 175.141 174.700 -0.027 0.000 1.014 282 T CA -0.146 61.941 62.100 -0.020 0.000 1.051 282 T CB 1.593 70.460 68.868 -0.000 0.000 1.028 282 T HN 0.827 nan 8.240 nan 0.000 0.485 283 D N 0.377 120.766 120.400 -0.017 0.000 2.123 283 D HA -0.208 4.432 4.640 0.000 0.000 0.196 283 D C 1.847 178.145 176.300 -0.003 0.000 0.992 283 D CA 1.791 55.785 54.000 -0.010 0.000 0.833 283 D CB -0.034 40.767 40.800 0.002 0.000 0.954 283 D HN 0.853 nan 8.370 nan 0.000 0.455 284 E N -0.342 119.857 120.200 -0.000 0.000 2.065 284 E HA -0.228 4.122 4.350 0.000 0.000 0.201 284 E C 2.008 178.606 176.600 -0.004 0.000 1.016 284 E CA 1.765 58.167 56.400 0.003 0.000 0.818 284 E CB -0.056 29.648 29.700 0.006 0.000 0.749 284 E HN 0.234 nan 8.360 nan 0.000 0.453 285 V N 1.057 120.962 119.914 -0.015 0.000 2.379 285 V HA -0.233 3.887 4.120 0.000 0.000 0.245 285 V C 2.566 178.630 176.094 -0.051 0.000 1.044 285 V CA 1.896 64.179 62.300 -0.028 0.000 1.036 285 V CB -0.491 31.312 31.823 -0.034 0.000 0.664 285 V HN 0.386 nan 8.190 nan 0.000 0.453 286 M N -0.248 119.313 119.600 -0.065 0.000 2.108 286 M HA -0.164 4.316 4.480 0.000 0.000 0.261 286 M C 1.857 178.125 176.300 -0.053 0.000 1.066 286 M CA 1.724 56.957 55.300 -0.111 0.000 1.107 286 M CB -0.075 32.455 32.600 -0.117 0.000 1.356 286 M HN 0.270 nan 8.290 nan 0.000 0.406 287 E N 0.040 120.250 120.200 0.017 0.000 2.479 287 E HA 0.161 4.511 4.350 0.000 0.000 0.193 287 E C 0.691 177.319 176.600 0.047 0.000 1.049 287 E CA 0.145 56.592 56.400 0.078 0.000 0.870 287 E CB -0.091 29.655 29.700 0.078 0.000 0.944 287 E HN 0.476 nan 8.360 nan 0.000 0.492 288 G N 2.593 111.400 108.800 0.012 0.000 2.599 288 G HA2 0.143 4.103 3.960 0.000 0.000 0.264 288 G HA3 0.143 4.103 3.960 0.000 0.000 0.264 288 G C -1.376 173.528 174.900 0.007 0.000 1.200 288 G CA -0.881 44.223 45.100 0.007 0.000 0.896 288 G HN -0.086 nan 8.290 nan 0.000 0.536 289 P HA -0.004 nan 4.420 nan 0.000 0.234 289 P C 1.132 178.428 177.300 -0.006 0.000 1.167 289 P CA 0.521 63.625 63.100 0.005 0.000 0.763 289 P CB 0.388 32.091 31.700 0.006 0.000 0.835 290 R N -0.462 120.031 120.500 -0.011 0.000 2.265 290 R HA 0.177 4.517 4.340 0.000 0.000 0.194 290 R C 1.015 177.294 176.300 -0.035 0.000 0.931 290 R CA 0.114 56.206 56.100 -0.014 0.000 1.032 290 R CB -0.236 30.062 30.300 -0.003 0.000 0.980 290 R HN -0.003 nan 8.270 nan 0.000 0.497 291 S N 0.351 116.015 115.700 -0.060 0.000 2.549 291 S HA 0.112 4.582 4.470 0.000 0.000 0.283 291 S C 0.410 174.933 174.600 -0.129 0.000 1.320 291 S CA -0.131 57.994 58.200 -0.125 0.000 1.058 291 S CB 0.468 63.566 63.200 -0.170 0.000 0.882 291 S HN 0.191 nan 8.310 nan 0.000 0.498 292 R N 4.087 124.488 120.500 -0.165 0.000 2.629 292 R HA 0.289 4.629 4.340 0.000 0.000 0.408 292 R C 1.206 177.381 176.300 -0.210 0.000 1.057 292 R CA -0.132 55.892 56.100 -0.126 0.000 1.119 292 R CB -0.531 29.736 30.300 -0.056 0.000 1.403 292 R HN 0.667 nan 8.270 nan 0.000 0.576 293 I N -0.535 119.779 120.570 -0.427 0.000 2.163 293 I HA -0.291 3.879 4.170 0.000 0.000 0.243 293 I C 1.623 177.458 176.117 -0.471 0.000 1.085 293 I CA 2.076 63.013 61.300 -0.606 0.000 1.347 293 I CB -0.094 37.278 38.000 -1.046 0.000 1.044 293 I HN 0.237 nan 8.210 nan 0.000 0.408 294 W N 0.878 122.150 121.300 -0.047 0.000 2.381 294 W HA -0.168 4.492 4.660 0.000 0.000 0.301 294 W C 2.269 178.776 176.519 -0.019 0.000 1.205 294 W CA 0.140 57.463 57.345 -0.038 0.000 1.285 294 W CB -0.518 28.921 29.460 -0.035 0.000 1.133 294 W HN 0.084 nan 8.180 nan 0.000 0.521 295 D N 0.268 120.759 120.400 0.150 0.000 2.144 295 D HA -0.193 4.447 4.640 0.000 0.000 0.200 295 D C 1.822 178.166 176.300 0.074 0.000 0.978 295 D CA 1.447 55.512 54.000 0.108 0.000 0.833 295 D CB -0.569 40.274 40.800 0.072 0.000 0.961 295 D HN 0.333 nan 8.370 nan 0.000 0.470 296 E N 0.681 120.892 120.200 0.018 0.000 2.077 296 E HA -0.180 4.170 4.350 0.000 0.000 0.193 296 E C 1.971 178.576 176.600 0.009 0.000 0.989 296 E CA 1.092 57.491 56.400 -0.001 0.000 0.800 296 E CB 0.039 29.697 29.700 -0.071 0.000 0.746 296 E HN 0.152 nan 8.360 nan 0.000 0.452 297 A N 1.268 124.102 122.820 0.024 0.000 1.902 297 A HA -0.241 4.079 4.320 0.000 0.000 0.217 297 A C 2.078 179.678 177.584 0.026 0.000 1.181 297 A CA 1.707 53.769 52.037 0.043 0.000 0.623 297 A CB -0.614 18.464 19.000 0.131 0.000 0.818 297 A HN 0.470 nan 8.150 nan 0.000 0.443 298 E N -0.023 120.211 120.200 0.056 0.000 2.110 298 E HA -0.211 4.139 4.350 0.000 0.000 0.193 298 E C 1.251 177.824 176.600 -0.045 0.000 0.988 298 E CA 1.140 57.549 56.400 0.015 0.000 0.804 298 E CB -0.179 29.581 29.700 0.099 0.000 0.745 298 E HN 0.525 nan 8.360 nan 0.000 0.458 299 N N 0.704 119.443 118.700 0.066 0.000 2.585 299 N HA -0.095 4.645 4.740 0.000 0.000 0.188 299 N C 1.478 176.972 175.510 -0.026 0.000 1.102 299 N CA 0.363 53.481 53.050 0.113 0.000 0.920 299 N CB -0.098 38.466 38.487 0.128 0.000 0.963 299 N HN 0.166 nan 8.380 nan 0.000 0.447 300 R N 0.483 120.926 120.500 -0.094 0.000 2.075 300 R HA -0.054 4.286 4.340 0.000 0.000 0.232 300 R C 1.954 178.108 176.300 -0.243 0.000 1.126 300 R CA 0.445 56.452 56.100 -0.155 0.000 0.963 300 R CB -0.728 29.488 30.300 -0.139 0.000 0.858 300 R HN 0.215 nan 8.270 nan 0.000 0.435 301 L N 0.933 121.981 121.223 -0.293 0.000 1.994 301 L HA -0.181 4.159 4.340 0.000 0.000 0.208 301 L C 2.202 178.868 176.870 -0.341 0.000 1.071 301 L CA 1.959 56.580 54.840 -0.366 0.000 0.745 301 L CB -0.834 40.950 42.059 -0.458 0.000 0.892 301 L HN 0.197 nan 8.230 nan 0.000 0.431 302 H N -0.244 118.790 119.070 -0.060 0.000 2.357 302 H HA 0.044 4.600 4.556 0.000 0.000 0.301 302 H C 2.165 177.462 175.328 -0.052 0.000 1.082 302 H CA 1.286 57.308 56.048 -0.042 0.000 1.342 302 H CB -0.705 29.046 29.762 -0.018 0.000 1.389 302 H HN 0.519 nan 8.280 nan 0.000 0.511 303 A N 1.439 124.271 122.820 0.020 0.000 1.865 303 A HA -0.223 4.097 4.320 0.000 0.000 0.217 303 A C 2.403 179.939 177.584 -0.079 0.000 1.191 303 A CA 1.796 53.821 52.037 -0.019 0.000 0.623 303 A CB -0.603 18.370 19.000 -0.045 0.000 0.826 303 A HN 0.435 nan 8.150 nan 0.000 0.444 304 Q N -0.421 119.269 119.800 -0.183 0.000 2.167 304 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 304 Q C 2.037 177.967 176.000 -0.118 0.000 0.970 304 Q CA 1.501 57.154 55.803 -0.251 0.000 0.855 304 Q CB -0.175 28.169 28.738 -0.657 0.000 0.911 304 Q HN 0.648 nan 8.270 nan 0.000 0.438 305 K N 0.550 120.899 120.400 -0.085 0.000 2.063 305 K HA -0.152 4.168 4.320 0.000 0.000 0.208 305 K C 2.136 178.731 176.600 -0.009 0.000 1.048 305 K CA 1.259 57.533 56.287 -0.022 0.000 0.928 305 K CB -0.213 32.294 32.500 0.012 0.000 0.713 305 K HN 0.154 nan 8.250 nan 0.000 0.442 306 A N 1.318 124.131 122.820 -0.011 0.000 1.902 306 A HA -0.140 4.180 4.320 0.000 0.000 0.217 306 A C 2.424 179.962 177.584 -0.078 0.000 1.181 306 A CA 1.850 53.875 52.037 -0.020 0.000 0.623 306 A CB -0.860 18.142 19.000 0.004 0.000 0.818 306 A HN 0.218 nan 8.150 nan 0.000 0.443 307 V N -1.854 118.015 119.914 -0.075 0.000 2.358 307 V HA -0.179 3.941 4.120 0.000 0.000 0.246 307 V C 2.283 178.336 176.094 -0.069 0.000 1.047 307 V CA 1.907 64.147 62.300 -0.100 0.000 1.035 307 V CB -1.025 30.784 31.823 -0.024 0.000 0.658 307 V HN 0.431 nan 8.190 nan 0.000 0.452 308 L N 0.764 121.985 121.223 -0.003 0.000 2.056 308 L HA -0.002 4.338 4.340 0.000 0.000 0.207 308 L C 3.052 179.918 176.870 -0.007 0.000 1.078 308 L CA 1.647 56.500 54.840 0.023 0.000 0.749 308 L CB -0.904 41.192 42.059 0.061 0.000 0.901 308 L HN 0.416 nan 8.230 nan 0.000 0.433 309 A N 0.047 122.858 122.820 -0.015 0.000 1.898 309 A HA -0.136 4.184 4.320 0.000 0.000 0.216 309 A C 2.536 180.102 177.584 -0.030 0.000 1.181 309 A CA 1.648 53.683 52.037 -0.004 0.000 0.620 309 A CB -0.702 18.304 19.000 0.010 0.000 0.819 309 A HN 0.384 nan 8.150 nan 0.000 0.442 310 A N -0.258 122.492 122.820 -0.117 0.000 1.902 310 A HA -0.017 4.303 4.320 0.000 0.000 0.217 310 A C 2.064 179.551 177.584 -0.162 0.000 1.181 310 A CA 1.585 53.481 52.037 -0.235 0.000 0.623 310 A CB -0.515 18.044 19.000 -0.735 0.000 0.818 310 A HN 0.485 nan 8.150 nan 0.000 0.443 311 L N -2.186 118.953 121.223 -0.140 0.000 2.477 311 L HA 0.171 4.512 4.340 0.000 0.000 0.220 311 L C 2.192 179.061 176.870 -0.001 0.000 1.106 311 L CA 0.446 55.254 54.840 -0.053 0.000 0.851 311 L CB -0.176 41.852 42.059 -0.053 0.000 0.994 311 L HN 0.346 nan 8.230 nan 0.000 0.462 312 M N -0.719 118.883 119.600 0.002 0.000 2.331 312 M HA 0.221 4.701 4.480 0.000 0.000 0.266 312 M C 1.337 177.655 176.300 0.030 0.000 1.055 312 M CA -0.100 55.211 55.300 0.019 0.000 1.048 312 M CB 0.516 33.128 32.600 0.020 0.000 1.460 312 M HN 0.181 nan 8.290 nan 0.000 0.519 313 G N 0.000 108.818 108.800 0.031 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 45.126 45.100 0.043 0.000 0.502 313 G HN 0.000 nan 8.290 nan 0.000 0.925