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 3ojc_1_A DATA FIRST_RESID 3 DATA SEQUENCE KILGLIGGXS WESTIPYYRX INQHVKAQLG GLHSAKIILY SVDFHEIEQL DATA SEQUENCE QAKGDWQTAA QLLSNAAISL KHAGAEVIVV CTNTXHKVAD DIEAACGLPL DATA SEQUENCE LHIADATAVQ IKQQGIDKIG LLGTRYTXEQ GFYRGRLTEK HGIEVITPDD DATA SEQUENCE TDREAVNRII YEELCLGIIS ETSRDAYRRV IKKLEAQGVQ GIIFGCTEIT DATA SEQUENCE LLVNAQDASV PVFDTTAIHA SAAADYALQ 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.643 176.600 0.071 0.000 0.988 3 K CA 0.000 56.310 56.287 0.038 0.000 0.838 3 K CB 0.000 32.529 32.500 0.049 0.000 1.064 4 I N 3.284 123.901 120.570 0.079 0.000 2.396 4 I HA 0.164 4.334 4.170 0.000 0.000 0.289 4 I C -0.047 176.130 176.117 0.100 0.000 1.056 4 I CA -0.522 60.828 61.300 0.083 0.000 1.365 4 I CB 0.286 38.330 38.000 0.074 0.000 1.407 4 I HN 0.234 nan 8.210 nan 0.000 0.509 5 L N 6.132 127.415 121.223 0.100 0.000 2.305 5 L HA 0.421 4.761 4.340 0.000 0.000 0.281 5 L C 0.786 177.703 176.870 0.078 0.000 1.085 5 L CA -0.357 54.541 54.840 0.096 0.000 0.813 5 L CB 0.873 42.990 42.059 0.096 0.000 1.157 5 L HN 0.667 nan 8.230 nan 0.000 0.436 6 G N 4.238 113.073 108.800 0.058 0.000 2.377 6 G HA2 0.546 4.506 3.960 0.000 0.000 0.316 6 G HA3 0.546 4.506 3.960 0.000 0.000 0.316 6 G C -0.868 174.046 174.900 0.023 0.000 1.115 6 G CA -0.396 44.733 45.100 0.048 0.000 0.952 6 G HN 0.224 nan 8.290 nan 0.000 0.441 7 L N 2.829 124.072 121.223 0.033 0.000 2.295 7 L HA 0.491 4.831 4.340 0.000 0.000 0.285 7 L C 0.207 177.075 176.870 -0.002 0.000 1.035 7 L CA -0.514 54.320 54.840 -0.009 0.000 0.806 7 L CB 1.684 43.752 42.059 0.013 0.000 1.214 7 L HN 0.400 nan 8.230 nan 0.000 0.426 8 I N 3.125 123.663 120.570 -0.055 0.000 2.328 8 I HA 0.604 4.774 4.170 0.000 0.000 0.287 8 I C 0.613 176.686 176.117 -0.073 0.000 1.012 8 I CA -0.112 61.166 61.300 -0.036 0.000 1.195 8 I CB 1.166 39.117 38.000 -0.080 0.000 1.350 8 I HN 0.702 nan 8.210 nan 0.000 0.464 9 G N 3.291 112.079 108.800 -0.021 0.000 3.243 9 G HA2 0.824 4.784 3.960 0.000 0.000 0.248 9 G HA3 0.824 4.784 3.960 0.000 0.000 0.248 9 G C -0.256 174.638 174.900 -0.010 0.000 1.267 9 G CA -0.468 44.602 45.100 -0.051 0.000 0.906 9 G HN 0.948 nan 8.290 nan 0.000 0.592 13 W N 0.826 122.051 121.300 -0.124 0.000 2.363 13 W HA 0.002 4.662 4.660 0.000 0.000 0.296 13 W C 0.789 177.295 176.519 -0.022 0.000 1.212 13 W CA 1.826 59.136 57.345 -0.058 0.000 1.260 13 W CB -1.353 28.090 29.460 -0.027 0.000 1.131 13 W HN 0.799 nan 8.180 nan 0.000 0.530 14 E N 1.682 121.391 120.200 -0.819 0.000 2.118 14 E HA -0.216 4.134 4.350 0.000 0.000 0.195 14 E C 2.453 178.930 176.600 -0.206 0.000 0.992 14 E CA 2.895 58.898 56.400 -0.662 0.000 0.804 14 E CB -0.505 28.693 29.700 -0.838 0.000 0.741 14 E HN 0.349 nan 8.360 nan 0.000 0.458 15 S N -1.050 114.558 115.700 -0.154 0.000 2.528 15 S HA 0.031 4.501 4.470 0.000 0.000 0.219 15 S C 1.766 176.454 174.600 0.147 0.000 0.985 15 S CA 0.653 58.852 58.200 -0.001 0.000 0.914 15 S CB 0.040 63.235 63.200 -0.009 0.000 0.776 15 S HN 0.076 nan 8.310 nan 0.000 0.526 16 T N 2.605 117.226 114.554 0.112 0.000 2.942 16 T HA 0.255 4.605 4.350 0.000 0.000 0.265 16 T C 1.580 176.428 174.700 0.246 0.000 1.062 16 T CA 0.807 63.012 62.100 0.174 0.000 1.139 16 T CB -0.352 68.577 68.868 0.100 0.000 0.883 16 T HN 0.374 nan 8.240 nan 0.000 0.468 17 I N 1.511 122.205 120.570 0.207 0.000 2.163 17 I HA -0.138 4.032 4.170 0.000 0.000 0.243 17 I C -0.747 175.509 176.117 0.231 0.000 1.085 17 I CA 1.370 62.806 61.300 0.226 0.000 1.347 17 I CB -1.108 37.014 38.000 0.203 0.000 1.044 17 I HN 0.178 nan 8.210 nan 0.000 0.408 18 P HA -0.176 nan 4.420 nan 0.000 0.216 18 P C 1.370 178.735 177.300 0.108 0.000 1.150 18 P CA 1.525 64.686 63.100 0.101 0.000 0.837 18 P CB -0.086 31.633 31.700 0.032 0.000 0.786 19 Y N -2.184 118.185 120.300 0.114 0.000 2.097 19 Y HA -0.251 4.299 4.550 0.000 0.000 0.282 19 Y C 2.603 178.590 175.900 0.144 0.000 1.152 19 Y CA 1.662 59.828 58.100 0.111 0.000 1.136 19 Y CB -1.256 37.260 38.460 0.093 0.000 0.975 19 Y HN -0.070 nan 8.280 nan 0.000 0.498 20 Y N 1.112 121.544 120.300 0.219 0.000 2.145 20 Y HA -0.174 4.376 4.550 0.000 0.000 0.286 20 Y C 1.923 177.886 175.900 0.105 0.000 1.145 20 Y CA 1.345 59.529 58.100 0.140 0.000 1.148 20 Y CB -0.415 38.114 38.460 0.115 0.000 0.981 20 Y HN -0.043 nan 8.280 nan 0.000 0.507 24 N N 1.691 120.341 118.700 -0.083 0.000 2.166 24 N HA -0.161 4.579 4.740 0.000 0.000 0.186 24 N C 1.552 177.027 175.510 -0.059 0.000 1.019 24 N CA 1.631 54.610 53.050 -0.118 0.000 0.856 24 N CB -0.064 38.263 38.487 -0.267 0.000 0.993 24 N HN 0.507 nan 8.380 nan 0.000 0.426 25 Q N -0.228 119.525 119.800 -0.078 0.000 2.124 25 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 25 Q C 1.791 177.732 176.000 -0.098 0.000 0.977 25 Q CA 0.952 56.692 55.803 -0.106 0.000 0.850 25 Q CB -0.114 28.524 28.738 -0.166 0.000 0.901 25 Q HN 0.527 nan 8.270 nan 0.000 0.429 26 H N -0.424 118.635 119.070 -0.019 0.000 2.353 26 H HA -0.080 4.476 4.556 0.000 0.000 0.300 26 H C 2.251 177.572 175.328 -0.010 0.000 1.090 26 H CA 1.342 57.384 56.048 -0.009 0.000 1.327 26 H CB 0.001 29.762 29.762 -0.001 0.000 1.383 26 H HN 0.081 nan 8.280 nan 0.000 0.508 27 V N 1.248 121.230 119.914 0.113 0.000 2.343 27 V HA -0.225 3.895 4.120 0.000 0.000 0.247 27 V C 2.618 178.734 176.094 0.037 0.000 1.051 27 V CA 1.852 64.185 62.300 0.053 0.000 1.036 27 V CB -0.399 31.448 31.823 0.040 0.000 0.654 27 V HN 0.328 nan 8.190 nan 0.000 0.451 28 K N 0.367 120.789 120.400 0.036 0.000 2.057 28 K HA -0.180 4.140 4.320 0.000 0.000 0.207 28 K C 2.154 178.771 176.600 0.028 0.000 1.049 28 K CA 1.609 57.920 56.287 0.041 0.000 0.931 28 K CB -0.310 32.200 32.500 0.018 0.000 0.714 28 K HN 0.420 nan 8.250 nan 0.000 0.440 29 A N 0.744 123.572 122.820 0.014 0.000 1.933 29 A HA -0.206 4.114 4.320 0.000 0.000 0.218 29 A C 2.056 179.651 177.584 0.019 0.000 1.175 29 A CA 1.680 53.723 52.037 0.011 0.000 0.628 29 A CB -0.512 18.488 19.000 0.000 0.000 0.814 29 A HN 0.468 nan 8.150 nan 0.000 0.444 30 Q N -0.283 119.531 119.800 0.022 0.000 2.062 30 Q HA 0.099 4.439 4.340 0.000 0.000 0.196 30 Q C 1.724 177.707 176.000 -0.028 0.000 0.967 30 Q CA 1.520 57.325 55.803 0.004 0.000 0.832 30 Q CB -0.256 28.484 28.738 0.005 0.000 0.899 30 Q HN 0.603 nan 8.270 nan 0.000 0.442 31 L N -1.011 120.180 121.223 -0.054 0.000 2.416 31 L HA 0.337 4.677 4.340 0.000 0.000 0.216 31 L C 1.188 178.069 176.870 0.018 0.000 1.098 31 L CA 0.163 54.924 54.840 -0.132 0.000 0.840 31 L CB -0.455 41.338 42.059 -0.444 0.000 0.981 31 L HN 0.423 nan 8.230 nan 0.000 0.462 32 G N -0.011 108.833 108.800 0.072 0.000 2.698 32 G HA2 -0.009 3.952 3.960 0.000 0.000 0.233 32 G HA3 -0.009 3.952 3.960 0.000 0.000 0.233 32 G C 0.514 175.517 174.900 0.172 0.000 1.352 32 G CA -0.278 44.882 45.100 0.101 0.000 0.879 32 G HN 0.701 nan 8.290 nan 0.000 0.567 33 G N -1.439 107.420 108.800 0.099 0.000 2.614 33 G HA2 -0.110 3.850 3.960 0.000 0.000 0.303 33 G HA3 -0.110 3.850 3.960 0.000 0.000 0.303 33 G C 0.958 175.867 174.900 0.015 0.000 1.270 33 G CA 0.942 46.071 45.100 0.048 0.000 0.988 33 G HN 1.686 nan 8.290 nan 0.000 0.551 34 L N 1.457 122.641 121.223 -0.064 0.000 2.791 34 L HA 0.226 4.566 4.340 0.000 0.000 0.239 34 L C 0.813 177.642 176.870 -0.069 0.000 1.203 34 L CA -0.540 54.263 54.840 -0.063 0.000 1.002 34 L CB -0.294 41.719 42.059 -0.077 0.000 1.295 34 L HN 0.416 nan 8.230 nan 0.000 0.504 35 H N 1.182 120.251 119.070 -0.001 0.000 2.928 35 H HA 0.131 4.687 4.556 0.000 0.000 0.338 35 H C 0.386 175.709 175.328 -0.007 0.000 1.047 35 H CA 0.501 56.548 56.048 -0.000 0.000 1.435 35 H CB 1.056 30.819 29.762 0.003 0.000 1.428 35 H HN 0.237 nan 8.280 nan 0.000 0.590 36 S N 1.449 117.220 115.700 0.119 0.000 2.667 36 S HA 0.721 5.191 4.470 0.000 0.000 0.292 36 S C -0.322 174.311 174.600 0.055 0.000 1.126 36 S CA -0.951 57.279 58.200 0.049 0.000 0.881 36 S CB 2.027 65.230 63.200 0.005 0.000 1.132 36 S HN 0.766 nan 8.310 nan 0.000 0.492 37 A N 1.025 123.852 122.820 0.011 0.000 2.407 37 A HA 0.478 4.798 4.320 0.000 0.000 0.248 37 A C -0.001 177.612 177.584 0.050 0.000 1.082 37 A CA -0.490 51.565 52.037 0.029 0.000 0.785 37 A CB -0.099 18.906 19.000 0.008 0.000 1.020 37 A HN 0.742 nan 8.150 nan 0.000 0.489 38 K N 1.639 122.079 120.400 0.066 0.000 2.263 38 K HA 0.477 4.797 4.320 0.000 0.000 0.282 38 K C -1.199 175.455 176.600 0.090 0.000 1.089 38 K CA 0.468 56.801 56.287 0.077 0.000 0.907 38 K CB 0.499 33.041 32.500 0.070 0.000 1.148 38 K HN 0.567 nan 8.250 nan 0.000 0.470 39 I N 4.650 125.289 120.570 0.114 0.000 2.498 39 I HA 0.367 4.537 4.170 0.000 0.000 0.290 39 I C -0.520 175.673 176.117 0.127 0.000 1.032 39 I CA -0.855 60.528 61.300 0.138 0.000 1.073 39 I CB 1.854 39.983 38.000 0.215 0.000 1.251 39 I HN 0.395 nan 8.210 nan 0.000 0.426 40 I N 6.957 127.588 120.570 0.102 0.000 2.382 40 I HA 0.326 4.496 4.170 0.000 0.000 0.286 40 I C -0.909 175.255 176.117 0.079 0.000 1.002 40 I CA -0.718 60.630 61.300 0.081 0.000 1.135 40 I CB 1.752 39.795 38.000 0.073 0.000 1.288 40 I HN 0.285 nan 8.210 nan 0.000 0.448 41 L N 7.897 129.154 121.223 0.056 0.000 2.287 41 L HA 0.451 4.791 4.340 0.000 0.000 0.287 41 L C -1.426 175.471 176.870 0.044 0.000 1.022 41 L CA -0.335 54.534 54.840 0.049 0.000 0.814 41 L CB 1.030 43.090 42.059 0.001 0.000 1.217 41 L HN 0.396 nan 8.230 nan 0.000 0.420 42 Y N 3.895 124.182 120.300 -0.023 0.000 2.434 42 Y HA 0.497 5.047 4.550 0.000 0.000 0.341 42 Y C -0.040 175.845 175.900 -0.026 0.000 0.965 42 Y CA -0.137 57.949 58.100 -0.023 0.000 1.205 42 Y CB 1.268 39.714 38.460 -0.023 0.000 1.121 42 Y HN 0.713 nan 8.280 nan 0.000 0.507 43 S N 6.502 122.270 115.700 0.114 0.000 2.420 43 S HA 0.543 5.013 4.470 0.000 0.000 0.313 43 S C -0.488 174.222 174.600 0.183 0.000 1.079 43 S CA -0.719 57.549 58.200 0.114 0.000 1.104 43 S CB -0.524 62.691 63.200 0.024 0.000 0.969 43 S HN 0.628 nan 8.310 nan 0.000 0.471 44 V N 2.465 122.514 119.914 0.225 0.000 3.214 44 V HA 0.525 4.645 4.120 0.000 0.000 0.306 44 V C 0.324 176.533 176.094 0.192 0.000 1.078 44 V CA -0.874 61.566 62.300 0.233 0.000 1.077 44 V CB 0.825 32.747 31.823 0.166 0.000 1.121 44 V HN 0.738 nan 8.190 nan 0.000 0.468 45 D N 1.158 121.669 120.400 0.185 0.000 2.338 45 D HA 0.104 4.744 4.640 0.000 0.000 0.255 45 D C 0.445 176.910 176.300 0.276 0.000 1.237 45 D CA -0.378 53.741 54.000 0.199 0.000 0.883 45 D CB 0.514 41.401 40.800 0.145 0.000 1.087 45 D HN 0.564 nan 8.370 nan 0.000 0.485 46 F N 4.119 124.143 119.950 0.124 0.000 2.250 46 F HA -0.152 4.375 4.527 0.000 0.000 0.301 46 F C 1.810 177.656 175.800 0.077 0.000 1.077 46 F CA 1.391 59.448 58.000 0.094 0.000 1.348 46 F CB -0.645 38.422 39.000 0.111 0.000 1.040 46 F HN 0.676 nan 8.300 nan 0.000 0.509 47 H N -0.046 119.046 119.070 0.037 0.000 2.352 47 H HA -0.131 4.425 4.556 0.000 0.000 0.299 47 H C 2.134 177.401 175.328 -0.102 0.000 1.097 47 H CA 2.376 58.365 56.048 -0.097 0.000 1.311 47 H CB -0.055 29.690 29.762 -0.028 0.000 1.377 47 H HN 0.400 nan 8.280 nan 0.000 0.504 48 E N -0.057 120.196 120.200 0.088 0.000 2.077 48 E HA -0.150 4.200 4.350 0.000 0.000 0.193 48 E C 2.129 178.683 176.600 -0.076 0.000 0.989 48 E CA 1.035 57.446 56.400 0.018 0.000 0.800 48 E CB 0.098 29.836 29.700 0.063 0.000 0.746 48 E HN 0.474 nan 8.360 nan 0.000 0.452 49 I N 1.506 122.057 120.570 -0.031 0.000 2.202 49 I HA -0.204 3.966 4.170 0.000 0.000 0.242 49 I C 2.322 178.316 176.117 -0.206 0.000 1.091 49 I CA 1.258 62.528 61.300 -0.051 0.000 1.368 49 I CB -0.925 37.162 38.000 0.145 0.000 1.058 49 I HN 0.102 nan 8.210 nan 0.000 0.410 50 E N 0.600 120.570 120.200 -0.383 0.000 2.085 50 E HA -0.217 4.133 4.350 0.000 0.000 0.194 50 E C 2.145 178.506 176.600 -0.398 0.000 0.994 50 E CA 1.028 57.133 56.400 -0.491 0.000 0.801 50 E CB -0.187 29.069 29.700 -0.740 0.000 0.743 50 E HN 0.500 nan 8.360 nan 0.000 0.453 51 Q N 0.185 119.746 119.800 -0.398 0.000 2.096 51 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 51 Q C 2.566 178.406 176.000 -0.266 0.000 0.982 51 Q CA 0.908 56.518 55.803 -0.322 0.000 0.850 51 Q CB -0.370 28.197 28.738 -0.285 0.000 0.901 51 Q HN 0.353 nan 8.270 nan 0.000 0.422 52 L N 0.366 121.432 121.223 -0.261 0.000 2.027 52 L HA -0.204 4.136 4.340 0.000 0.000 0.206 52 L C 2.736 179.344 176.870 -0.438 0.000 1.074 52 L CA 1.328 55.997 54.840 -0.285 0.000 0.745 52 L CB -0.536 41.379 42.059 -0.241 0.000 0.898 52 L HN 0.282 nan 8.230 nan 0.000 0.433 53 Q N 0.356 119.855 119.800 -0.502 0.000 2.124 53 Q HA -0.222 4.119 4.340 0.000 0.000 0.202 53 Q C 2.222 177.936 176.000 -0.475 0.000 0.977 53 Q CA 1.737 57.125 55.803 -0.692 0.000 0.850 53 Q CB -0.070 28.354 28.738 -0.523 0.000 0.901 53 Q HN 0.506 nan 8.270 nan 0.000 0.429 54 A N 0.602 123.220 122.820 -0.336 0.000 2.015 54 A HA -0.131 4.189 4.320 0.000 0.000 0.219 54 A C 1.652 179.118 177.584 -0.197 0.000 1.163 54 A CA 1.355 53.251 52.037 -0.236 0.000 0.646 54 A CB -0.120 18.750 19.000 -0.216 0.000 0.806 54 A HN 0.316 nan 8.150 nan 0.000 0.448 55 K N -1.375 118.887 120.400 -0.229 0.000 2.374 55 K HA 0.266 4.586 4.320 0.000 0.000 0.196 55 K C 0.950 177.441 176.600 -0.181 0.000 1.023 55 K CA 0.410 56.594 56.287 -0.171 0.000 1.103 55 K CB 0.127 32.535 32.500 -0.154 0.000 0.848 55 K HN 0.545 nan 8.250 nan 0.000 0.528 56 G N 2.650 111.272 108.800 -0.296 0.000 2.225 56 G HA2 -0.266 3.694 3.960 0.000 0.000 0.267 56 G HA3 -0.266 3.694 3.960 0.000 0.000 0.267 56 G C -0.310 174.379 174.900 -0.351 0.000 1.024 56 G CA 0.495 45.404 45.100 -0.317 0.000 0.784 56 G HN 0.389 nan 8.290 nan 0.000 0.507 57 D N -0.408 119.749 120.400 -0.406 0.000 2.619 57 D HA 0.298 4.938 4.640 0.000 0.000 0.224 57 D C 1.222 177.374 176.300 -0.247 0.000 1.133 57 D CA -0.902 52.962 54.000 -0.227 0.000 1.017 57 D CB -0.467 40.233 40.800 -0.166 0.000 1.077 57 D HN 0.490 nan 8.370 nan 0.000 0.503 58 W N 1.131 122.427 121.300 -0.006 0.000 2.425 58 W HA -0.119 4.541 4.660 0.000 0.000 0.277 58 W C 2.065 178.577 176.519 -0.012 0.000 1.231 58 W CA 0.007 57.347 57.345 -0.008 0.000 1.248 58 W CB 0.086 29.552 29.460 0.011 0.000 1.117 58 W HN 0.305 nan 8.180 nan 0.000 0.568 59 Q N -0.202 119.705 119.800 0.178 0.000 2.020 59 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 59 Q C 2.034 178.065 176.000 0.052 0.000 0.982 59 Q CA 2.554 58.419 55.803 0.102 0.000 0.838 59 Q CB -1.438 27.343 28.738 0.071 0.000 0.899 59 Q HN 0.105 nan 8.270 nan 0.000 0.423 60 T N 0.770 115.332 114.554 0.013 0.000 2.821 60 T HA -0.096 4.254 4.350 0.000 0.000 0.267 60 T C 1.887 176.577 174.700 -0.017 0.000 1.046 60 T CA 1.183 63.276 62.100 -0.013 0.000 1.139 60 T CB -0.478 68.368 68.868 -0.036 0.000 0.871 60 T HN 0.420 nan 8.240 nan 0.000 0.454 61 A N 1.555 124.360 122.820 -0.024 0.000 1.902 61 A HA 0.136 4.456 4.320 0.000 0.000 0.217 61 A C 2.656 180.255 177.584 0.024 0.000 1.181 61 A CA 1.822 53.848 52.037 -0.018 0.000 0.623 61 A CB -1.112 17.862 19.000 -0.043 0.000 0.818 61 A HN 0.506 nan 8.150 nan 0.000 0.443 62 A N -0.735 122.124 122.820 0.066 0.000 1.902 62 A HA -0.212 4.108 4.320 0.000 0.000 0.217 62 A C 2.121 179.706 177.584 0.001 0.000 1.181 62 A CA 1.662 53.727 52.037 0.046 0.000 0.623 62 A CB -0.566 18.476 19.000 0.070 0.000 0.818 62 A HN 0.664 nan 8.150 nan 0.000 0.443 63 Q N -0.784 119.016 119.800 -0.000 0.000 2.084 63 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 63 Q C 2.172 178.145 176.000 -0.043 0.000 0.978 63 Q CA 1.434 57.226 55.803 -0.018 0.000 0.844 63 Q CB -0.311 28.421 28.738 -0.010 0.000 0.898 63 Q HN 0.728 nan 8.270 nan 0.000 0.426 64 L N 0.522 121.719 121.223 -0.044 0.000 2.017 64 L HA -0.194 4.146 4.340 0.000 0.000 0.208 64 L C 2.094 178.893 176.870 -0.118 0.000 1.073 64 L CA 1.088 55.887 54.840 -0.068 0.000 0.745 64 L CB -0.093 41.939 42.059 -0.045 0.000 0.894 64 L HN 0.261 nan 8.230 nan 0.000 0.432 65 L N -1.177 119.988 121.223 -0.097 0.000 2.056 65 L HA -0.177 4.163 4.340 0.000 0.000 0.207 65 L C 2.633 179.412 176.870 -0.150 0.000 1.078 65 L CA 1.159 55.920 54.840 -0.131 0.000 0.749 65 L CB -0.602 41.402 42.059 -0.092 0.000 0.901 65 L HN 0.239 nan 8.230 nan 0.000 0.433 66 S N 0.222 115.858 115.700 -0.106 0.000 2.359 66 S HA -0.159 4.311 4.470 0.000 0.000 0.224 66 S C 1.720 176.242 174.600 -0.131 0.000 1.035 66 S CA 1.402 59.542 58.200 -0.099 0.000 1.018 66 S CB -0.339 62.825 63.200 -0.060 0.000 0.876 66 S HN 0.454 nan 8.310 nan 0.000 0.448 67 N N 1.946 120.564 118.700 -0.136 0.000 2.166 67 N HA -0.018 4.722 4.740 0.000 0.000 0.186 67 N C 1.803 177.158 175.510 -0.259 0.000 1.019 67 N CA 1.258 54.216 53.050 -0.152 0.000 0.856 67 N CB -0.701 37.720 38.487 -0.110 0.000 0.993 67 N HN 0.424 nan 8.380 nan 0.000 0.426 68 A N 1.023 123.596 122.820 -0.412 0.000 1.883 68 A HA -0.023 4.297 4.320 0.000 0.000 0.217 68 A C 2.380 179.750 177.584 -0.356 0.000 1.186 68 A CA 2.089 53.689 52.037 -0.729 0.000 0.624 68 A CB -0.955 17.542 19.000 -0.837 0.000 0.822 68 A HN 0.319 nan 8.150 nan 0.000 0.444 69 A N -0.198 122.484 122.820 -0.231 0.000 1.902 69 A HA -0.092 4.228 4.320 0.000 0.000 0.217 69 A C 2.126 179.624 177.584 -0.143 0.000 1.181 69 A CA 1.574 53.527 52.037 -0.141 0.000 0.623 69 A CB -0.617 18.316 19.000 -0.112 0.000 0.818 69 A HN 0.513 nan 8.150 nan 0.000 0.443 70 I N -0.393 120.065 120.570 -0.186 0.000 2.252 70 I HA -0.214 3.956 4.170 0.000 0.000 0.245 70 I C 2.681 178.547 176.117 -0.417 0.000 1.102 70 I CA 1.294 62.422 61.300 -0.287 0.000 1.385 70 I CB -0.305 37.542 38.000 -0.256 0.000 1.064 70 I HN 0.225 nan 8.210 nan 0.000 0.414 71 S N 1.005 116.575 115.700 -0.217 0.000 2.359 71 S HA -0.169 4.301 4.470 0.000 0.000 0.224 71 S C 2.003 176.621 174.600 0.029 0.000 1.035 71 S CA 1.404 59.583 58.200 -0.035 0.000 1.018 71 S CB -0.413 62.897 63.200 0.184 0.000 0.876 71 S HN 0.341 nan 8.310 nan 0.000 0.448 72 L N 1.176 122.421 121.223 0.036 0.000 2.083 72 L HA -0.131 4.210 4.340 0.000 0.000 0.209 72 L C 2.554 179.445 176.870 0.036 0.000 1.083 72 L CA 1.258 56.138 54.840 0.067 0.000 0.752 72 L CB -0.443 41.651 42.059 0.059 0.000 0.899 72 L HN 0.296 nan 8.230 nan 0.000 0.433 73 K N -0.593 119.789 120.400 -0.031 0.000 2.032 73 K HA -0.225 4.095 4.320 0.000 0.000 0.209 73 K C 2.224 178.880 176.600 0.093 0.000 1.048 73 K CA 1.447 57.732 56.287 -0.003 0.000 0.927 73 K CB -0.049 32.414 32.500 -0.061 0.000 0.712 73 K HN 0.296 nan 8.250 nan 0.000 0.441 74 H N -0.260 118.835 119.070 0.042 0.000 2.422 74 H HA -0.075 4.481 4.556 0.000 0.000 0.298 74 H C 1.768 177.121 175.328 0.041 0.000 1.098 74 H CA 1.379 57.450 56.048 0.039 0.000 1.315 74 H CB -0.341 29.445 29.762 0.041 0.000 1.382 74 H HN 0.382 nan 8.280 nan 0.000 0.523 75 A N -0.668 122.251 122.820 0.166 0.000 2.169 75 A HA 0.313 4.633 4.320 0.000 0.000 0.212 75 A C 2.001 179.636 177.584 0.086 0.000 1.153 75 A CA 1.170 53.273 52.037 0.109 0.000 0.756 75 A CB -0.044 19.012 19.000 0.094 0.000 0.813 75 A HN 0.533 nan 8.150 nan 0.000 0.471 76 G N -2.551 106.302 108.800 0.088 0.000 2.227 76 G HA2 0.231 4.191 3.960 0.000 0.000 0.168 76 G HA3 0.231 4.191 3.960 0.000 0.000 0.168 76 G C 0.370 175.312 174.900 0.070 0.000 1.006 76 G CA 0.014 45.158 45.100 0.074 0.000 0.684 76 G HN 1.366 nan 8.290 nan 0.000 0.489 77 A N 0.179 123.041 122.820 0.069 0.000 2.483 77 A HA 0.628 4.948 4.320 0.000 0.000 0.238 77 A C 0.913 178.538 177.584 0.068 0.000 1.070 77 A CA 1.154 53.231 52.037 0.067 0.000 0.770 77 A CB 0.242 19.276 19.000 0.057 0.000 1.008 77 A HN 0.456 nan 8.150 nan 0.000 0.497 78 E N 0.124 120.375 120.200 0.085 0.000 2.539 78 E HA 0.318 4.669 4.350 0.000 0.000 0.215 78 E C -0.440 176.232 176.600 0.120 0.000 0.965 78 E CA 0.170 56.631 56.400 0.102 0.000 1.019 78 E CB 1.224 30.995 29.700 0.118 0.000 1.059 78 E HN 0.408 nan 8.360 nan 0.000 0.496 79 V N 0.841 120.809 119.914 0.091 0.000 3.147 79 V HA 0.322 4.442 4.120 0.000 0.000 0.299 79 V C -2.036 174.056 176.094 -0.002 0.000 1.302 79 V CA -0.924 61.393 62.300 0.029 0.000 1.015 79 V CB 2.189 34.013 31.823 0.000 0.000 1.086 79 V HN -0.073 nan 8.190 nan 0.000 0.437 80 I N 4.794 125.341 120.570 -0.038 0.000 2.474 80 I HA 0.598 4.768 4.170 0.000 0.000 0.294 80 I C -0.462 175.632 176.117 -0.039 0.000 1.005 80 I CA -0.643 60.636 61.300 -0.035 0.000 1.113 80 I CB 1.800 39.775 38.000 -0.043 0.000 1.289 80 I HN 0.390 nan 8.210 nan 0.000 0.436 81 V N 6.722 126.606 119.914 -0.050 0.000 2.443 81 V HA 0.352 4.472 4.120 0.000 0.000 0.293 81 V C -0.073 175.956 176.094 -0.108 0.000 1.021 81 V CA -0.766 61.493 62.300 -0.068 0.000 0.848 81 V CB 2.223 33.959 31.823 -0.144 0.000 0.998 81 V HN 0.403 nan 8.190 nan 0.000 0.424 82 V N 4.082 123.966 119.914 -0.050 0.000 2.385 82 V HA 0.113 4.233 4.120 0.000 0.000 0.269 82 V C 0.627 176.659 176.094 -0.105 0.000 1.043 82 V CA -0.293 61.921 62.300 -0.143 0.000 0.906 82 V CB 1.132 32.739 31.823 -0.360 0.000 0.995 82 V HN 1.052 nan 8.190 nan 0.000 0.467 83 C N 4.425 123.524 119.300 -0.335 0.000 2.554 83 C HA 0.464 4.924 4.460 0.000 0.000 0.434 83 C C 0.992 175.866 174.990 -0.193 0.000 1.316 83 C CA 0.004 58.605 59.018 -0.696 0.000 1.671 83 C CB -1.829 25.397 27.740 -0.856 0.000 2.172 83 C HN 0.960 nan 8.230 nan 0.000 0.601 84 T N -0.567 114.018 114.554 0.053 0.000 2.802 84 T HA 0.211 4.561 4.350 0.000 0.000 0.311 84 T C 0.467 175.337 174.700 0.283 0.000 1.405 84 T CA -0.319 61.860 62.100 0.132 0.000 1.016 84 T CB 1.121 69.997 68.868 0.013 0.000 1.352 84 T HN 0.216 nan 8.240 nan 0.000 0.498 85 N N 0.627 119.476 118.700 0.248 0.000 2.258 85 N HA 0.059 4.799 4.740 0.000 0.000 0.183 85 N C 1.126 176.774 175.510 0.230 0.000 1.029 85 N CA 1.649 54.891 53.050 0.320 0.000 0.857 85 N CB -0.280 38.376 38.487 0.282 0.000 1.008 85 N HN 0.877 nan 8.380 nan 0.000 0.433 89 K N 1.512 121.743 120.400 -0.282 0.000 2.160 89 K HA -0.084 4.236 4.320 0.000 0.000 0.206 89 K C 1.010 177.544 176.600 -0.110 0.000 1.047 89 K CA 1.939 58.088 56.287 -0.230 0.000 0.930 89 K CB 0.159 32.270 32.500 -0.648 0.000 0.720 89 K HN 0.259 nan 8.250 nan 0.000 0.450 90 V N -3.401 116.473 119.914 -0.067 0.000 3.043 90 V HA 0.396 4.516 4.120 0.000 0.000 0.357 90 V C 1.157 177.242 176.094 -0.014 0.000 1.372 90 V CA 0.305 62.601 62.300 -0.008 0.000 1.214 90 V CB 0.216 32.070 31.823 0.053 0.000 1.224 90 V HN 0.160 nan 8.190 nan 0.000 0.507 91 A N 0.727 123.542 122.820 -0.009 0.000 1.902 91 A HA -0.141 4.179 4.320 0.000 0.000 0.217 91 A C 1.862 179.473 177.584 0.045 0.000 1.181 91 A CA 2.188 54.210 52.037 -0.025 0.000 0.623 91 A CB -0.531 18.475 19.000 0.010 0.000 0.818 91 A HN 0.543 nan 8.150 nan 0.000 0.443 92 D N 0.415 120.868 120.400 0.089 0.000 2.178 92 D HA -0.119 4.521 4.640 0.000 0.000 0.201 92 D C 1.367 177.685 176.300 0.029 0.000 0.980 92 D CA 1.286 55.325 54.000 0.065 0.000 0.842 92 D CB -0.398 40.436 40.800 0.057 0.000 0.948 92 D HN 0.509 nan 8.370 nan 0.000 0.472 93 D N 0.298 120.710 120.400 0.021 0.000 2.117 93 D HA -0.066 4.574 4.640 0.000 0.000 0.198 93 D C 2.338 178.635 176.300 -0.004 0.000 0.982 93 D CA 0.447 54.453 54.000 0.010 0.000 0.828 93 D CB 0.103 40.913 40.800 0.016 0.000 0.967 93 D HN 0.275 nan 8.370 nan 0.000 0.464 94 I N 1.319 121.879 120.570 -0.017 0.000 2.179 94 I HA -0.229 3.941 4.170 0.000 0.000 0.242 94 I C 2.642 178.741 176.117 -0.030 0.000 1.088 94 I CA 1.017 62.294 61.300 -0.039 0.000 1.357 94 I CB -0.205 37.754 38.000 -0.068 0.000 1.051 94 I HN -0.038 nan 8.210 nan 0.000 0.409 95 E N 1.355 121.547 120.200 -0.014 0.000 2.058 95 E HA -0.269 4.082 4.350 0.000 0.000 0.194 95 E C 2.265 178.864 176.600 -0.001 0.000 0.997 95 E CA 1.472 57.870 56.400 -0.004 0.000 0.801 95 E CB -0.067 29.643 29.700 0.018 0.000 0.746 95 E HN 0.481 nan 8.360 nan 0.000 0.450 96 A N 0.955 123.777 122.820 0.003 0.000 1.933 96 A HA -0.068 4.252 4.320 0.000 0.000 0.218 96 A C 2.343 179.926 177.584 -0.002 0.000 1.175 96 A CA 1.713 53.752 52.037 0.003 0.000 0.628 96 A CB -0.640 18.363 19.000 0.006 0.000 0.814 96 A HN 0.425 nan 8.150 nan 0.000 0.444 97 A N -0.626 122.188 122.820 -0.010 0.000 1.929 97 A HA -0.117 4.203 4.320 0.000 0.000 0.216 97 A C 2.305 179.874 177.584 -0.025 0.000 1.176 97 A CA 1.716 53.743 52.037 -0.017 0.000 0.628 97 A CB -1.142 17.843 19.000 -0.026 0.000 0.816 97 A HN 1.205 nan 8.150 nan 0.000 0.444 98 C N -3.308 115.974 119.300 -0.031 0.000 2.735 98 C HA 0.539 4.999 4.460 0.000 0.000 0.271 98 C C 1.913 176.893 174.990 -0.017 0.000 1.281 98 C CA 0.347 59.340 59.018 -0.041 0.000 1.719 98 C CB -0.523 27.182 27.740 -0.059 0.000 2.024 98 C HN 1.623 nan 8.230 nan 0.000 0.566 99 G N 1.299 110.097 108.800 -0.004 0.000 2.153 99 G HA2 -0.204 3.756 3.960 0.000 0.000 0.252 99 G HA3 -0.204 3.756 3.960 0.000 0.000 0.252 99 G C -0.242 174.668 174.900 0.017 0.000 0.994 99 G CA 0.637 45.742 45.100 0.010 0.000 0.698 99 G HN 0.689 nan 8.290 nan 0.000 0.521 100 L N 0.928 122.158 121.223 0.010 0.000 2.330 100 L HA 0.548 4.888 4.340 0.000 0.000 0.271 100 L C -1.649 175.228 176.870 0.012 0.000 1.013 100 L CA -2.592 52.260 54.840 0.019 0.000 0.816 100 L CB 1.734 43.802 42.059 0.014 0.000 1.287 100 L HN -0.108 nan 8.230 nan 0.000 0.435 101 P HA 0.075 nan 4.420 nan 0.000 0.269 101 P C -1.105 176.165 177.300 -0.050 0.000 1.209 101 P CA -0.092 63.001 63.100 -0.012 0.000 0.776 101 P CB 1.229 32.918 31.700 -0.017 0.000 0.876 102 L N 3.431 124.635 121.223 -0.031 0.000 2.356 102 L HA 0.435 4.775 4.340 0.000 0.000 0.277 102 L C -0.576 176.306 176.870 0.021 0.000 0.996 102 L CA -1.133 53.700 54.840 -0.012 0.000 0.822 102 L CB 1.405 43.475 42.059 0.018 0.000 1.256 102 L HN 0.234 nan 8.230 nan 0.000 0.413 103 L N 5.640 126.875 121.223 0.020 0.000 2.334 103 L HA 0.273 4.613 4.340 0.000 0.000 0.286 103 L C -0.135 176.924 176.870 0.315 0.000 1.108 103 L CA -0.313 54.584 54.840 0.095 0.000 0.875 103 L CB -0.094 41.982 42.059 0.029 0.000 1.246 103 L HN 0.635 nan 8.230 nan 0.000 0.439 104 H N 4.560 123.727 119.070 0.161 0.000 2.803 104 H HA -0.014 4.542 4.556 0.000 0.000 0.330 104 H C 0.941 176.199 175.328 -0.117 0.000 1.057 104 H CA 0.510 56.655 56.048 0.162 0.000 1.458 104 H CB 1.447 31.275 29.762 0.109 0.000 1.470 104 H HN 0.767 nan 8.280 nan 0.000 0.560 105 I N 4.110 124.373 120.570 -0.512 0.000 2.264 105 I HA -0.291 3.879 4.170 0.000 0.000 0.248 105 I C 2.021 178.002 176.117 -0.226 0.000 1.111 105 I CA 1.627 62.449 61.300 -0.797 0.000 1.382 105 I CB -0.151 37.276 38.000 -0.954 0.000 1.060 105 I HN 0.712 nan 8.210 nan 0.000 0.418 106 A N 0.047 122.848 122.820 -0.031 0.000 1.929 106 A HA -0.197 4.123 4.320 0.000 0.000 0.216 106 A C 1.873 179.260 177.584 -0.328 0.000 1.176 106 A CA 1.790 53.568 52.037 -0.433 0.000 0.628 106 A CB -0.560 18.015 19.000 -0.709 0.000 0.816 106 A HN 0.440 nan 8.150 nan 0.000 0.444 107 D N 0.363 120.679 120.400 -0.140 0.000 2.117 107 D HA -0.041 4.599 4.640 0.000 0.000 0.198 107 D C 2.222 178.431 176.300 -0.151 0.000 0.982 107 D CA 1.490 55.414 54.000 -0.127 0.000 0.828 107 D CB -0.463 40.371 40.800 0.058 0.000 0.967 107 D HN 0.408 nan 8.370 nan 0.000 0.464 108 A N 0.296 123.084 122.820 -0.053 0.000 1.902 108 A HA -0.167 4.153 4.320 0.000 0.000 0.217 108 A C 2.373 179.923 177.584 -0.057 0.000 1.181 108 A CA 2.074 54.109 52.037 -0.003 0.000 0.623 108 A CB -0.883 18.181 19.000 0.107 0.000 0.818 108 A HN 0.211 nan 8.150 nan 0.000 0.443 109 T N 0.002 114.497 114.554 -0.098 0.000 2.812 109 T HA 0.069 4.419 4.350 0.000 0.000 0.264 109 T C 2.231 176.762 174.700 -0.280 0.000 1.042 109 T CA 1.337 63.366 62.100 -0.118 0.000 1.140 109 T CB -0.393 68.450 68.868 -0.041 0.000 0.870 109 T HN 0.584 nan 8.240 nan 0.000 0.445 110 A N 1.036 123.608 122.820 -0.413 0.000 1.940 110 A HA -0.072 4.248 4.320 0.000 0.000 0.219 110 A C 2.545 179.887 177.584 -0.403 0.000 1.176 110 A CA 1.347 53.045 52.037 -0.565 0.000 0.631 110 A CB -1.046 17.235 19.000 -1.199 0.000 0.814 110 A HN 0.357 nan 8.150 nan 0.000 0.446 111 V N 0.079 119.819 119.914 -0.290 0.000 2.287 111 V HA -0.282 3.838 4.120 0.000 0.000 0.248 111 V C 2.768 178.801 176.094 -0.102 0.000 1.053 111 V CA 2.116 64.331 62.300 -0.142 0.000 1.027 111 V CB -0.726 31.061 31.823 -0.060 0.000 0.646 111 V HN 0.568 nan 8.190 nan 0.000 0.447 112 Q N -0.516 119.230 119.800 -0.089 0.000 2.084 112 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 112 Q C 2.239 178.200 176.000 -0.064 0.000 0.978 112 Q CA 1.730 57.532 55.803 -0.001 0.000 0.844 112 Q CB -0.403 28.410 28.738 0.125 0.000 0.898 112 Q HN 0.601 nan 8.270 nan 0.000 0.426 113 I N 0.801 121.172 120.570 -0.331 0.000 2.179 113 I HA -0.289 3.881 4.170 0.000 0.000 0.242 113 I C 2.301 178.301 176.117 -0.195 0.000 1.088 113 I CA 1.273 62.300 61.300 -0.455 0.000 1.357 113 I CB -0.201 37.410 38.000 -0.648 0.000 1.051 113 I HN 0.156 nan 8.210 nan 0.000 0.409 114 K N 0.347 120.648 120.400 -0.164 0.000 2.097 114 K HA -0.186 4.134 4.320 0.000 0.000 0.205 114 K C 2.142 178.716 176.600 -0.044 0.000 1.050 114 K CA 1.203 57.436 56.287 -0.091 0.000 0.938 114 K CB -0.183 32.272 32.500 -0.075 0.000 0.718 114 K HN 0.399 nan 8.250 nan 0.000 0.442 115 Q N 0.662 120.443 119.800 -0.032 0.000 2.170 115 Q HA -0.173 4.167 4.340 0.000 0.000 0.203 115 Q C 1.521 177.529 176.000 0.014 0.000 0.976 115 Q CA 1.226 57.028 55.803 -0.002 0.000 0.858 115 Q CB 0.081 28.825 28.738 0.010 0.000 0.907 115 Q HN 0.381 nan 8.270 nan 0.000 0.433 116 Q N -1.173 118.643 119.800 0.027 0.000 2.403 116 Q HA 0.089 4.429 4.340 0.000 0.000 0.203 116 Q C 0.657 176.676 176.000 0.031 0.000 0.932 116 Q CA 0.371 56.206 55.803 0.053 0.000 0.945 116 Q CB 0.763 29.580 28.738 0.132 0.000 1.045 116 Q HN 0.524 nan 8.270 nan 0.000 0.511 117 G N 1.192 109.995 108.800 0.005 0.000 2.143 117 G HA2 -0.267 3.693 3.960 0.000 0.000 0.249 117 G HA3 -0.267 3.693 3.960 0.000 0.000 0.249 117 G C 0.096 174.991 174.900 -0.009 0.000 0.981 117 G CA -0.244 44.855 45.100 -0.002 0.000 0.665 117 G HN 0.322 nan 8.290 nan 0.000 0.528 118 I N 0.450 121.008 120.570 -0.021 0.000 2.441 118 I HA 0.366 4.537 4.170 0.000 0.000 0.287 118 I C 0.944 177.026 176.117 -0.058 0.000 1.049 118 I CA 0.006 61.286 61.300 -0.033 0.000 1.381 118 I CB 1.331 39.305 38.000 -0.044 0.000 1.409 118 I HN 0.059 nan 8.210 nan 0.000 0.523 119 D N 4.092 124.467 120.400 -0.043 0.000 2.520 119 D HA 0.121 4.761 4.640 0.000 0.000 0.223 119 D C 0.043 176.317 176.300 -0.043 0.000 1.186 119 D CA 0.177 54.150 54.000 -0.045 0.000 0.821 119 D CB 0.566 41.348 40.800 -0.031 0.000 1.072 119 D HN 0.357 nan 8.370 nan 0.000 0.518 120 K N 0.912 121.289 120.400 -0.039 0.000 2.613 120 K HA 0.425 4.745 4.320 0.000 0.000 0.248 120 K C -1.811 174.771 176.600 -0.029 0.000 0.959 120 K CA -0.757 55.512 56.287 -0.031 0.000 0.855 120 K CB 1.275 33.764 32.500 -0.018 0.000 1.143 120 K HN -0.045 nan 8.250 nan 0.000 0.437 121 I N 2.396 122.944 120.570 -0.037 0.000 2.646 121 I HA 0.517 4.687 4.170 0.000 0.000 0.299 121 I C -0.249 175.864 176.117 -0.007 0.000 1.036 121 I CA -0.291 60.989 61.300 -0.032 0.000 1.074 121 I CB 2.076 40.024 38.000 -0.085 0.000 1.258 121 I HN 0.671 nan 8.210 nan 0.000 0.430 122 G N 5.896 114.706 108.800 0.017 0.000 2.400 122 G HA2 0.554 4.514 3.960 0.000 0.000 0.301 122 G HA3 0.554 4.514 3.960 0.000 0.000 0.301 122 G C -1.703 173.220 174.900 0.038 0.000 1.154 122 G CA -0.346 44.769 45.100 0.025 0.000 0.852 122 G HN 0.560 nan 8.290 nan 0.000 0.511 123 L N 1.861 123.100 121.223 0.027 0.000 2.376 123 L HA 0.653 4.993 4.340 0.000 0.000 0.275 123 L C -0.878 175.996 176.870 0.008 0.000 0.987 123 L CA -0.684 54.172 54.840 0.027 0.000 0.828 123 L CB 1.472 43.538 42.059 0.011 0.000 1.249 123 L HN 0.403 nan 8.230 nan 0.000 0.409 124 L N 5.012 126.257 121.223 0.036 0.000 2.346 124 L HA 1.025 5.365 4.340 0.000 0.000 0.274 124 L C 0.359 177.206 176.870 -0.039 0.000 1.007 124 L CA -0.356 54.471 54.840 -0.022 0.000 0.818 124 L CB 1.886 43.929 42.059 -0.025 0.000 1.284 124 L HN 0.817 nan 8.230 nan 0.000 0.424 125 G N 0.144 108.902 108.800 -0.070 0.000 2.335 125 G HA2 0.266 4.226 3.960 0.000 0.000 0.291 125 G HA3 0.266 4.226 3.960 0.000 0.000 0.291 125 G C -0.725 174.168 174.900 -0.012 0.000 1.261 125 G CA -0.099 44.971 45.100 -0.050 0.000 0.871 125 G HN 0.598 nan 8.290 nan 0.000 0.491 126 T N -1.468 113.107 114.554 0.036 0.000 2.734 126 T HA 0.236 4.586 4.350 0.000 0.000 0.314 126 T C 1.586 176.384 174.700 0.163 0.000 1.057 126 T CA 0.776 62.956 62.100 0.133 0.000 1.047 126 T CB 1.278 70.291 68.868 0.242 0.000 0.991 126 T HN 0.871 nan 8.240 nan 0.000 0.540 127 R N -0.111 120.522 120.500 0.221 0.000 2.105 127 R HA -0.157 4.183 4.340 0.000 0.000 0.239 127 R C 2.024 178.434 176.300 0.183 0.000 1.135 127 R CA 1.346 57.545 56.100 0.166 0.000 0.967 127 R CB -0.642 29.762 30.300 0.172 0.000 0.861 127 R HN 0.821 nan 8.270 nan 0.000 0.442 128 Y N 1.552 121.955 120.300 0.171 0.000 2.181 128 Y HA -0.125 4.425 4.550 0.000 0.000 0.288 128 Y C 1.202 177.216 175.900 0.190 0.000 1.146 128 Y CA 1.732 59.963 58.100 0.218 0.000 1.164 128 Y CB -0.284 38.360 38.460 0.307 0.000 0.982 128 Y HN 0.048 nan 8.280 nan 0.000 0.515 132 Q N 0.268 119.921 119.800 -0.245 0.000 2.407 132 Q HA 0.268 4.608 4.340 0.000 0.000 0.214 132 Q C 1.274 177.156 176.000 -0.197 0.000 1.043 132 Q CA 0.808 56.452 55.803 -0.266 0.000 0.983 132 Q CB 0.557 29.052 28.738 -0.405 0.000 1.211 132 Q HN 0.308 nan 8.270 nan 0.000 0.564 133 G N 0.083 108.819 108.800 -0.106 0.000 2.464 133 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 133 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 133 G C 1.150 176.018 174.900 -0.055 0.000 1.138 133 G CA 0.521 45.577 45.100 -0.075 0.000 0.793 133 G HN 0.611 nan 8.290 nan 0.000 0.539 134 F N -0.763 119.194 119.950 0.011 0.000 2.269 134 F HA 0.134 4.661 4.527 0.000 0.000 0.301 134 F C 1.960 177.854 175.800 0.157 0.000 1.082 134 F CA 0.697 58.751 58.000 0.090 0.000 1.360 134 F CB -0.334 38.742 39.000 0.127 0.000 1.041 134 F HN 0.151 nan 8.300 nan 0.000 0.512 135 Y N 1.313 121.083 120.300 -0.883 0.000 2.624 135 Y HA 0.147 4.697 4.550 0.000 0.000 0.260 135 Y C 2.872 178.583 175.900 -0.315 0.000 1.090 135 Y CA 0.905 58.673 58.100 -0.554 0.000 1.347 135 Y CB -0.510 37.497 38.460 -0.755 0.000 1.349 135 Y HN -0.081 nan 8.280 nan 0.000 0.502 136 R N 0.257 120.711 120.500 -0.076 0.000 2.081 136 R HA -0.049 4.291 4.340 0.000 0.000 0.235 136 R C 2.150 178.387 176.300 -0.106 0.000 1.131 136 R CA 1.856 57.925 56.100 -0.053 0.000 0.960 136 R CB -1.263 29.005 30.300 -0.055 0.000 0.856 136 R HN 0.432 nan 8.270 nan 0.000 0.436 137 G N 0.871 109.598 108.800 -0.122 0.000 2.422 137 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 137 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 137 G C 1.620 176.454 174.900 -0.109 0.000 1.146 137 G CA 0.686 45.726 45.100 -0.100 0.000 0.769 137 G HN 0.391 nan 8.290 nan 0.000 0.547 138 R N -0.177 120.239 120.500 -0.141 0.000 2.092 138 R HA 0.115 4.455 4.340 0.000 0.000 0.231 138 R C 2.528 178.764 176.300 -0.107 0.000 1.119 138 R CA 0.777 56.781 56.100 -0.160 0.000 0.970 138 R CB -0.317 29.838 30.300 -0.240 0.000 0.864 138 R HN 0.377 nan 8.270 nan 0.000 0.440 139 L N -0.455 120.685 121.223 -0.138 0.000 2.046 139 L HA -0.183 4.157 4.340 0.000 0.000 0.208 139 L C 2.208 179.055 176.870 -0.038 0.000 1.077 139 L CA 1.686 56.474 54.840 -0.085 0.000 0.747 139 L CB -0.498 41.468 42.059 -0.155 0.000 0.896 139 L HN 0.310 nan 8.230 nan 0.000 0.432 140 T N -1.327 113.187 114.554 -0.066 0.000 2.735 140 T HA -0.117 4.233 4.350 0.000 0.000 0.256 140 T C 1.782 176.442 174.700 -0.068 0.000 1.042 140 T CA 0.947 63.012 62.100 -0.058 0.000 1.147 140 T CB -0.030 68.803 68.868 -0.059 0.000 0.865 140 T HN 0.140 nan 8.240 nan 0.000 0.421 141 E N 0.954 121.103 120.200 -0.084 0.000 2.072 141 E HA -0.032 4.318 4.350 0.000 0.000 0.191 141 E C 2.089 178.609 176.600 -0.134 0.000 0.985 141 E CA 1.043 57.386 56.400 -0.095 0.000 0.801 141 E CB -0.026 29.620 29.700 -0.091 0.000 0.750 141 E HN 0.399 nan 8.360 nan 0.000 0.452 142 K N -1.029 119.255 120.400 -0.193 0.000 2.202 142 K HA -0.010 4.310 4.320 0.000 0.000 0.201 142 K C 1.241 177.571 176.600 -0.449 0.000 1.051 142 K CA 0.735 56.811 56.287 -0.351 0.000 0.977 142 K CB 0.236 32.442 32.500 -0.490 0.000 0.792 142 K HN 0.200 nan 8.250 nan 0.000 0.469 143 H N -1.337 117.659 119.070 -0.124 0.000 2.705 143 H HA 0.193 4.749 4.556 0.000 0.000 0.269 143 H C 0.700 175.969 175.328 -0.098 0.000 0.998 143 H CA 0.704 56.682 56.048 -0.116 0.000 1.193 143 H CB 1.437 31.112 29.762 -0.145 0.000 1.485 143 H HN 0.494 nan 8.280 nan 0.000 0.521 144 G N 1.895 110.689 108.800 -0.009 0.000 2.160 144 G HA2 -0.279 3.681 3.960 0.000 0.000 0.251 144 G HA3 -0.279 3.681 3.960 0.000 0.000 0.251 144 G C 0.157 175.042 174.900 -0.025 0.000 1.008 144 G CA 0.223 45.307 45.100 -0.025 0.000 0.724 144 G HN 0.322 nan 8.290 nan 0.000 0.514 145 I N 0.735 121.289 120.570 -0.026 0.000 2.331 145 I HA 0.281 4.451 4.170 0.000 0.000 0.292 145 I C 0.772 176.859 176.117 -0.050 0.000 0.998 145 I CA -0.617 60.653 61.300 -0.050 0.000 1.267 145 I CB 1.420 39.370 38.000 -0.084 0.000 1.386 145 I HN 0.256 nan 8.210 nan 0.000 0.476 146 E N 6.014 126.187 120.200 -0.044 0.000 2.344 146 E HA 0.250 4.600 4.350 0.000 0.000 0.270 146 E C -1.345 175.232 176.600 -0.039 0.000 1.021 146 E CA -0.380 55.997 56.400 -0.038 0.000 0.887 146 E CB 0.992 30.674 29.700 -0.030 0.000 0.997 146 E HN 0.347 nan 8.360 nan 0.000 0.429 147 V N 6.566 126.459 119.914 -0.035 0.000 2.384 147 V HA 0.298 4.419 4.120 0.000 0.000 0.287 147 V C -0.187 175.893 176.094 -0.023 0.000 1.020 147 V CA -0.841 61.441 62.300 -0.029 0.000 0.850 147 V CB 1.334 33.140 31.823 -0.028 0.000 0.987 147 V HN 0.621 nan 8.190 nan 0.000 0.436 148 I N 4.651 125.211 120.570 -0.016 0.000 2.377 148 I HA 0.553 4.723 4.170 0.000 0.000 0.293 148 I C 0.529 176.638 176.117 -0.012 0.000 0.987 148 I CA -0.045 61.247 61.300 -0.013 0.000 1.185 148 I CB 1.877 39.872 38.000 -0.009 0.000 1.341 148 I HN 0.771 nan 8.210 nan 0.000 0.455 149 T N 3.769 118.313 114.554 -0.017 0.000 2.940 149 T HA 0.719 5.069 4.350 0.000 0.000 0.288 149 T C -2.660 172.028 174.700 -0.021 0.000 1.045 149 T CA -1.976 60.111 62.100 -0.021 0.000 1.018 149 T CB 1.730 70.582 68.868 -0.026 0.000 1.151 149 T HN 0.199 nan 8.240 nan 0.000 0.529 150 P HA 0.218 nan 4.420 nan 0.000 0.271 150 P C -0.363 176.925 177.300 -0.021 0.000 1.244 150 P CA -0.288 62.794 63.100 -0.029 0.000 0.793 150 P CB 0.162 31.834 31.700 -0.047 0.000 0.984 151 D N -0.586 119.805 120.400 -0.015 0.000 2.393 151 D HA -0.025 4.615 4.640 0.000 0.000 0.246 151 D C 0.477 176.773 176.300 -0.007 0.000 1.275 151 D CA -0.016 53.978 54.000 -0.010 0.000 0.979 151 D CB -0.181 40.616 40.800 -0.006 0.000 1.101 151 D HN 0.186 nan 8.370 nan 0.000 0.505 152 D N -0.515 119.883 120.400 -0.003 0.000 2.104 152 D HA -0.142 4.498 4.640 0.000 0.000 0.194 152 D C 1.960 178.264 176.300 0.006 0.000 0.994 152 D CA 1.891 55.892 54.000 0.002 0.000 0.830 152 D CB -0.815 39.987 40.800 0.004 0.000 0.959 152 D HN 0.512 nan 8.370 nan 0.000 0.452 153 T N 1.177 115.734 114.554 0.006 0.000 2.684 153 T HA -0.141 4.209 4.350 0.000 0.000 0.267 153 T C 1.278 175.984 174.700 0.009 0.000 1.036 153 T CA 1.492 63.599 62.100 0.010 0.000 1.148 153 T CB -0.279 68.594 68.868 0.009 0.000 0.863 153 T HN 0.089 nan 8.240 nan 0.000 0.436 154 D N 0.640 121.040 120.400 -0.001 0.000 2.149 154 D HA 0.007 4.647 4.640 0.000 0.000 0.201 154 D C 2.397 178.683 176.300 -0.023 0.000 0.972 154 D CA 0.694 54.687 54.000 -0.013 0.000 0.835 154 D CB -0.217 40.567 40.800 -0.026 0.000 0.966 154 D HN 0.322 nan 8.370 nan 0.000 0.476 155 R N 0.452 120.942 120.500 -0.016 0.000 2.081 155 R HA -0.144 4.196 4.340 0.000 0.000 0.235 155 R C 2.119 178.431 176.300 0.020 0.000 1.131 155 R CA 1.140 57.234 56.100 -0.010 0.000 0.960 155 R CB -0.154 30.145 30.300 -0.002 0.000 0.856 155 R HN 0.124 nan 8.270 nan 0.000 0.436 156 E N 1.115 121.332 120.200 0.029 0.000 2.077 156 E HA -0.151 4.199 4.350 0.000 0.000 0.193 156 E C 1.796 178.433 176.600 0.062 0.000 0.989 156 E CA 1.665 58.094 56.400 0.049 0.000 0.800 156 E CB -0.147 29.577 29.700 0.039 0.000 0.746 156 E HN 0.307 nan 8.360 nan 0.000 0.452 157 A N 0.134 122.984 122.820 0.050 0.000 1.877 157 A HA -0.119 4.201 4.320 0.000 0.000 0.216 157 A C 2.544 180.196 177.584 0.112 0.000 1.186 157 A CA 1.620 53.700 52.037 0.073 0.000 0.620 157 A CB -0.903 18.133 19.000 0.061 0.000 0.822 157 A HN 0.197 nan 8.150 nan 0.000 0.443 158 V N 0.793 120.737 119.914 0.048 0.000 2.287 158 V HA -0.313 3.807 4.120 0.000 0.000 0.248 158 V C 2.458 178.623 176.094 0.119 0.000 1.053 158 V CA 2.549 64.856 62.300 0.011 0.000 1.027 158 V CB -1.098 30.596 31.823 -0.214 0.000 0.646 158 V HN 0.784 nan 8.190 nan 0.000 0.447 159 N N -0.009 118.754 118.700 0.106 0.000 2.106 159 N HA -0.202 4.538 4.740 0.000 0.000 0.188 159 N C 2.052 177.702 175.510 0.234 0.000 1.029 159 N CA 1.554 54.712 53.050 0.180 0.000 0.848 159 N CB -0.281 38.328 38.487 0.204 0.000 1.007 159 N HN 0.315 nan 8.380 nan 0.000 0.423 160 R N 0.348 120.955 120.500 0.179 0.000 2.083 160 R HA -0.107 4.234 4.340 0.000 0.000 0.237 160 R C 2.047 178.431 176.300 0.141 0.000 1.137 160 R CA 1.523 57.719 56.100 0.160 0.000 0.951 160 R CB -0.423 29.941 30.300 0.107 0.000 0.851 160 R HN 0.352 nan 8.270 nan 0.000 0.434 161 I N 0.510 121.159 120.570 0.131 0.000 2.226 161 I HA -0.295 3.875 4.170 0.000 0.000 0.245 161 I C 2.289 178.422 176.117 0.026 0.000 1.100 161 I CA 1.202 62.548 61.300 0.075 0.000 1.374 161 I CB -0.158 37.899 38.000 0.095 0.000 1.057 161 I HN 0.226 nan 8.210 nan 0.000 0.413 162 I N -0.503 120.089 120.570 0.037 0.000 2.179 162 I HA -0.315 3.855 4.170 0.000 0.000 0.242 162 I C 2.392 178.414 176.117 -0.160 0.000 1.088 162 I CA 1.712 62.949 61.300 -0.105 0.000 1.357 162 I CB -0.408 37.465 38.000 -0.212 0.000 1.051 162 I HN 0.126 nan 8.210 nan 0.000 0.409 163 Y N 0.868 121.193 120.300 0.042 0.000 2.220 163 Y HA -0.152 4.398 4.550 0.000 0.000 0.291 163 Y C 2.416 178.327 175.900 0.018 0.000 1.129 163 Y CA 1.219 59.338 58.100 0.031 0.000 1.161 163 Y CB -0.279 38.204 38.460 0.038 0.000 0.997 163 Y HN 0.180 nan 8.280 nan 0.000 0.522 164 E N -0.879 119.418 120.200 0.163 0.000 2.447 164 E HA -0.029 4.321 4.350 0.000 0.000 0.195 164 E C 1.121 177.747 176.600 0.043 0.000 1.028 164 E CA 0.569 57.025 56.400 0.092 0.000 0.876 164 E CB 0.261 30.008 29.700 0.079 0.000 0.885 164 E HN 0.603 nan 8.360 nan 0.000 0.500 165 E N -0.017 120.193 120.200 0.018 0.000 3.100 165 E HA 0.115 4.465 4.350 0.000 0.000 0.191 165 E C 2.008 178.582 176.600 -0.043 0.000 1.097 165 E CA -0.155 56.234 56.400 -0.018 0.000 1.339 165 E CB 0.064 29.741 29.700 -0.039 0.000 1.330 165 E HN 0.001 nan 8.360 nan 0.000 0.511 166 L N 1.245 122.426 121.223 -0.071 0.000 2.046 166 L HA -0.163 4.177 4.340 0.000 0.000 0.208 166 L C 2.457 179.284 176.870 -0.071 0.000 1.077 166 L CA 0.849 55.633 54.840 -0.092 0.000 0.747 166 L CB -0.457 41.526 42.059 -0.127 0.000 0.896 166 L HN 0.314 nan 8.230 nan 0.000 0.432 167 C N -0.100 119.163 119.300 -0.061 0.000 2.432 167 C HA -0.060 4.401 4.460 0.000 0.000 0.282 167 C C 2.343 177.323 174.990 -0.017 0.000 1.388 167 C CA 0.413 59.406 59.018 -0.041 0.000 1.777 167 C CB -0.810 26.919 27.740 -0.018 0.000 1.882 167 C HN 0.431 nan 8.230 nan 0.000 0.520 168 L N 0.144 121.360 121.223 -0.011 0.000 2.628 168 L HA 0.249 4.589 4.340 0.000 0.000 0.229 168 L C 1.785 178.646 176.870 -0.015 0.000 1.137 168 L CA 0.813 55.651 54.840 -0.003 0.000 0.909 168 L CB -0.621 41.443 42.059 0.007 0.000 1.137 168 L HN 0.439 nan 8.230 nan 0.000 0.470 169 G N 1.264 110.046 108.800 -0.030 0.000 2.136 169 G HA2 -0.278 3.682 3.960 0.000 0.000 0.242 169 G HA3 -0.278 3.682 3.960 0.000 0.000 0.242 169 G C 0.142 175.020 174.900 -0.036 0.000 0.989 169 G CA -0.172 44.908 45.100 -0.034 0.000 0.682 169 G HN 0.318 nan 8.290 nan 0.000 0.522 170 I N 1.087 121.632 120.570 -0.040 0.000 2.304 170 I HA 0.430 4.600 4.170 0.000 0.000 0.291 170 I C 0.469 176.548 176.117 -0.064 0.000 1.018 170 I CA -0.629 60.645 61.300 -0.042 0.000 1.260 170 I CB 1.157 39.138 38.000 -0.031 0.000 1.390 170 I HN -0.023 nan 8.210 nan 0.000 0.475 171 I N 5.791 126.323 120.570 -0.064 0.000 2.354 171 I HA 0.180 4.350 4.170 0.000 0.000 0.286 171 I C 0.173 176.246 176.117 -0.073 0.000 1.007 171 I CA -0.087 61.163 61.300 -0.084 0.000 1.167 171 I CB 1.529 39.481 38.000 -0.080 0.000 1.320 171 I HN 0.501 nan 8.210 nan 0.000 0.458 172 S N 4.807 120.455 115.700 -0.086 0.000 2.489 172 S HA 0.273 4.743 4.470 0.000 0.000 0.291 172 S C 0.955 175.515 174.600 -0.068 0.000 1.151 172 S CA -0.578 57.583 58.200 -0.064 0.000 1.082 172 S CB 1.382 64.549 63.200 -0.055 0.000 1.019 172 S HN 0.512 nan 8.310 nan 0.000 0.492 173 E N 2.517 122.690 120.200 -0.046 0.000 2.152 173 E HA -0.065 4.285 4.350 0.000 0.000 0.192 173 E C 1.903 178.485 176.600 -0.031 0.000 0.983 173 E CA 1.136 57.513 56.400 -0.039 0.000 0.818 173 E CB -0.632 29.052 29.700 -0.025 0.000 0.758 173 E HN 0.794 nan 8.360 nan 0.000 0.467 174 T N -0.035 114.504 114.554 -0.024 0.000 2.867 174 T HA -0.069 4.281 4.350 0.000 0.000 0.268 174 T C 2.018 176.712 174.700 -0.011 0.000 1.057 174 T CA 1.568 63.662 62.100 -0.010 0.000 1.136 174 T CB 0.031 68.897 68.868 -0.003 0.000 0.874 174 T HN 0.019 nan 8.240 nan 0.000 0.466 175 S N 0.575 116.250 115.700 -0.042 0.000 2.371 175 S HA 0.027 4.497 4.470 0.000 0.000 0.224 175 S C 2.061 176.588 174.600 -0.123 0.000 1.029 175 S CA 0.972 59.128 58.200 -0.074 0.000 0.978 175 S CB -0.323 62.794 63.200 -0.138 0.000 0.833 175 S HN 0.536 nan 8.310 nan 0.000 0.466 176 R N 1.382 121.803 120.500 -0.132 0.000 2.083 176 R HA -0.146 4.194 4.340 0.000 0.000 0.237 176 R C 1.438 177.735 176.300 -0.004 0.000 1.137 176 R CA 1.857 57.891 56.100 -0.110 0.000 0.951 176 R CB -0.327 29.921 30.300 -0.087 0.000 0.851 176 R HN 0.235 nan 8.270 nan 0.000 0.434 177 D N 0.259 120.664 120.400 0.007 0.000 2.117 177 D HA -0.144 4.497 4.640 0.000 0.000 0.197 177 D C 1.760 178.101 176.300 0.067 0.000 0.987 177 D CA 1.535 55.555 54.000 0.033 0.000 0.829 177 D CB -0.307 40.505 40.800 0.020 0.000 0.961 177 D HN 0.418 nan 8.370 nan 0.000 0.460 178 A N 0.301 123.174 122.820 0.088 0.000 1.883 178 A HA -0.233 4.087 4.320 0.000 0.000 0.217 178 A C 2.100 179.799 177.584 0.192 0.000 1.186 178 A CA 1.234 53.349 52.037 0.129 0.000 0.624 178 A CB -1.043 18.046 19.000 0.150 0.000 0.822 178 A HN 0.199 nan 8.150 nan 0.000 0.444 179 Y N -0.053 120.231 120.300 -0.026 0.000 2.181 179 Y HA -0.148 4.402 4.550 0.000 0.000 0.288 179 Y C 2.626 178.517 175.900 -0.015 0.000 1.146 179 Y CA 1.436 59.514 58.100 -0.037 0.000 1.164 179 Y CB -0.549 37.865 38.460 -0.077 0.000 0.982 179 Y HN 0.279 nan 8.280 nan 0.000 0.515 180 R N -0.346 120.247 120.500 0.154 0.000 2.091 180 R HA -0.179 4.161 4.340 0.000 0.000 0.238 180 R C 2.337 178.675 176.300 0.064 0.000 1.136 180 R CA 1.614 57.769 56.100 0.091 0.000 0.959 180 R CB -0.289 30.050 30.300 0.066 0.000 0.856 180 R HN 0.315 nan 8.270 nan 0.000 0.437 181 R N 0.010 120.544 120.500 0.057 0.000 2.075 181 R HA -0.075 4.265 4.340 0.000 0.000 0.232 181 R C 2.299 178.613 176.300 0.023 0.000 1.126 181 R CA 1.310 57.432 56.100 0.036 0.000 0.963 181 R CB -0.330 29.991 30.300 0.034 0.000 0.858 181 R HN 0.064 nan 8.270 nan 0.000 0.435 182 V N 1.390 121.310 119.914 0.010 0.000 2.407 182 V HA -0.238 3.882 4.120 0.000 0.000 0.248 182 V C 2.232 178.321 176.094 -0.008 0.000 1.055 182 V CA 1.646 63.931 62.300 -0.024 0.000 1.049 182 V CB -0.384 31.381 31.823 -0.097 0.000 0.662 182 V HN 0.284 nan 8.190 nan 0.000 0.455 183 I N -0.354 120.226 120.570 0.016 0.000 2.163 183 I HA -0.281 3.890 4.170 0.000 0.000 0.243 183 I C 2.574 178.715 176.117 0.039 0.000 1.085 183 I CA 1.719 63.048 61.300 0.050 0.000 1.347 183 I CB -0.403 37.652 38.000 0.092 0.000 1.044 183 I HN 0.270 nan 8.210 nan 0.000 0.408 184 K N 0.750 121.170 120.400 0.034 0.000 2.097 184 K HA -0.190 4.130 4.320 0.000 0.000 0.206 184 K C 2.099 178.710 176.600 0.018 0.000 1.049 184 K CA 1.304 57.607 56.287 0.026 0.000 0.933 184 K CB -0.118 32.397 32.500 0.024 0.000 0.717 184 K HN 0.314 nan 8.250 nan 0.000 0.442 185 K N 0.844 121.252 120.400 0.014 0.000 2.057 185 K HA -0.082 4.238 4.320 0.000 0.000 0.206 185 K C 2.131 178.735 176.600 0.007 0.000 1.050 185 K CA 1.018 57.309 56.287 0.007 0.000 0.935 185 K CB -0.120 32.381 32.500 0.002 0.000 0.715 185 K HN 0.068 nan 8.250 nan 0.000 0.439 186 L N 1.117 122.345 121.223 0.009 0.000 2.046 186 L HA -0.206 4.134 4.340 0.000 0.000 0.208 186 L C 2.212 179.091 176.870 0.015 0.000 1.077 186 L CA 1.411 56.258 54.840 0.011 0.000 0.747 186 L CB -0.358 41.712 42.059 0.019 0.000 0.896 186 L HN 0.234 nan 8.230 nan 0.000 0.432 187 E N 0.052 120.264 120.200 0.019 0.000 2.110 187 E HA -0.196 4.154 4.350 0.000 0.000 0.193 187 E C 2.253 178.861 176.600 0.012 0.000 0.988 187 E CA 1.039 57.449 56.400 0.018 0.000 0.804 187 E CB -0.168 29.544 29.700 0.021 0.000 0.745 187 E HN 0.498 nan 8.360 nan 0.000 0.458 188 A N 0.951 123.777 122.820 0.011 0.000 2.067 188 A HA -0.195 4.125 4.320 0.000 0.000 0.219 188 A C 1.848 179.435 177.584 0.005 0.000 1.158 188 A CA 1.078 53.119 52.037 0.007 0.000 0.661 188 A CB -0.205 18.800 19.000 0.007 0.000 0.801 188 A HN 0.142 nan 8.150 nan 0.000 0.452 189 Q N -1.504 118.298 119.800 0.005 0.000 2.444 189 Q HA 0.291 4.631 4.340 0.000 0.000 0.206 189 Q C 1.012 177.013 176.000 0.002 0.000 0.948 189 Q CA 0.474 56.278 55.803 0.002 0.000 0.946 189 Q CB 0.125 28.863 28.738 -0.000 0.000 1.027 189 Q HN 0.840 nan 8.270 nan 0.000 0.513 190 G N 0.666 109.469 108.800 0.004 0.000 2.132 190 G HA2 -0.269 3.691 3.960 0.000 0.000 0.234 190 G HA3 -0.269 3.691 3.960 0.000 0.000 0.234 190 G C 0.294 175.197 174.900 0.005 0.000 0.989 190 G CA 0.107 45.210 45.100 0.004 0.000 0.676 190 G HN 0.429 nan 8.290 nan 0.000 0.522 191 V N -2.211 117.708 119.914 0.008 0.000 2.999 191 V HA 0.506 4.626 4.120 0.000 0.000 0.307 191 V C 1.018 177.123 176.094 0.019 0.000 1.084 191 V CA 1.056 63.363 62.300 0.011 0.000 1.155 191 V CB 1.145 32.978 31.823 0.017 0.000 0.975 191 V HN 0.362 nan 8.190 nan 0.000 0.490 192 Q N 2.554 122.367 119.800 0.023 0.000 2.247 192 Q HA 0.526 4.866 4.340 0.000 0.000 0.211 192 Q C 0.598 176.644 176.000 0.076 0.000 0.861 192 Q CA 0.506 56.330 55.803 0.035 0.000 0.949 192 Q CB 1.222 29.973 28.738 0.022 0.000 1.115 192 Q HN 1.177 nan 8.270 nan 0.000 0.507 193 G N 0.266 109.121 108.800 0.091 0.000 2.489 193 G HA2 0.520 4.480 3.960 0.000 0.000 0.291 193 G HA3 0.520 4.480 3.960 0.000 0.000 0.291 193 G C -1.890 173.091 174.900 0.134 0.000 1.487 193 G CA -0.743 44.469 45.100 0.186 0.000 0.795 193 G HN 0.051 nan 8.290 nan 0.000 0.513 194 I N 0.509 121.166 120.570 0.145 0.000 2.533 194 I HA 0.424 4.594 4.170 0.000 0.000 0.290 194 I C -0.445 175.715 176.117 0.071 0.000 1.056 194 I CA -0.786 60.563 61.300 0.081 0.000 1.057 194 I CB 2.368 40.401 38.000 0.055 0.000 1.240 194 I HN 0.282 nan 8.210 nan 0.000 0.423 195 I N 5.455 126.087 120.570 0.103 0.000 2.342 195 I HA 0.250 4.420 4.170 0.000 0.000 0.291 195 I C -0.789 175.458 176.117 0.217 0.000 1.010 195 I CA -0.425 60.946 61.300 0.119 0.000 1.308 195 I CB 0.714 38.786 38.000 0.119 0.000 1.400 195 I HN 0.283 nan 8.210 nan 0.000 0.488 196 F N 4.518 124.504 119.950 0.060 0.000 2.375 196 F HA 0.281 4.808 4.527 0.000 0.000 0.362 196 F C 1.399 177.183 175.800 -0.027 0.000 1.129 196 F CA -1.397 56.610 58.000 0.012 0.000 1.154 196 F CB 0.727 39.745 39.000 0.029 0.000 1.205 196 F HN 0.550 nan 8.300 nan 0.000 0.513 197 G N 1.814 110.663 108.800 0.082 0.000 2.484 197 G HA2 0.004 3.964 3.960 0.000 0.000 0.218 197 G HA3 0.004 3.964 3.960 0.000 0.000 0.218 197 G C 0.231 175.114 174.900 -0.029 0.000 1.130 197 G CA 0.798 45.837 45.100 -0.102 0.000 0.784 197 G HN 0.707 nan 8.290 nan 0.000 0.543 198 C N -2.550 116.765 119.300 0.026 0.000 3.171 198 C HA 0.717 5.177 4.460 0.000 0.000 0.308 198 C C 1.670 176.680 174.990 0.033 0.000 1.334 198 C CA 0.167 59.202 59.018 0.029 0.000 1.473 198 C CB 1.302 29.040 27.740 -0.003 0.000 1.866 198 C HN 0.231 nan 8.230 nan 0.000 0.465 199 T N -1.903 112.666 114.554 0.025 0.000 2.995 199 T HA -0.067 4.283 4.350 0.000 0.000 0.269 199 T C 1.022 175.710 174.700 -0.020 0.000 1.091 199 T CA 1.811 63.922 62.100 0.019 0.000 1.128 199 T CB -0.451 68.423 68.868 0.009 0.000 0.891 199 T HN 0.814 nan 8.240 nan 0.000 0.492 200 E N 1.369 121.543 120.200 -0.044 0.000 2.171 200 E HA -0.021 4.329 4.350 0.000 0.000 0.197 200 E C 1.889 178.431 176.600 -0.097 0.000 0.997 200 E CA 0.971 57.325 56.400 -0.076 0.000 0.810 200 E CB -0.671 28.972 29.700 -0.095 0.000 0.738 200 E HN 0.617 nan 8.360 nan 0.000 0.467 201 I N 0.651 121.163 120.570 -0.097 0.000 2.264 201 I HA -0.282 3.888 4.170 0.000 0.000 0.248 201 I C 2.209 178.169 176.117 -0.262 0.000 1.111 201 I CA 1.666 62.864 61.300 -0.170 0.000 1.382 201 I CB -0.628 37.150 38.000 -0.370 0.000 1.060 201 I HN 0.236 nan 8.210 nan 0.000 0.418 202 T N -1.180 113.272 114.554 -0.168 0.000 3.118 202 T HA 0.046 4.396 4.350 0.000 0.000 0.260 202 T C 1.645 176.304 174.700 -0.069 0.000 1.139 202 T CA 0.390 62.443 62.100 -0.078 0.000 1.085 202 T CB -0.426 68.477 68.868 0.058 0.000 0.934 202 T HN 0.292 nan 8.240 nan 0.000 0.518 203 L N -0.401 120.762 121.223 -0.100 0.000 2.275 203 L HA 0.143 4.483 4.340 0.000 0.000 0.215 203 L C 2.360 179.153 176.870 -0.128 0.000 1.119 203 L CA 0.961 55.740 54.840 -0.101 0.000 0.790 203 L CB -0.360 41.631 42.059 -0.113 0.000 0.919 203 L HN 0.321 nan 8.230 nan 0.000 0.443 204 L N -1.492 119.623 121.223 -0.179 0.000 2.445 204 L HA 0.176 4.516 4.340 0.000 0.000 0.207 204 L C 0.444 177.248 176.870 -0.110 0.000 1.053 204 L CA 0.004 54.723 54.840 -0.203 0.000 0.841 204 L CB 0.628 42.432 42.059 -0.425 0.000 1.074 204 L HN 0.033 nan 8.230 nan 0.000 0.479 205 V N -1.941 117.917 119.914 -0.093 0.000 3.040 205 V HA 0.695 4.815 4.120 0.000 0.000 0.312 205 V C -1.258 174.879 176.094 0.071 0.000 1.115 205 V CA -0.760 61.537 62.300 -0.004 0.000 0.998 205 V CB 1.740 33.587 31.823 0.040 0.000 1.042 205 V HN 0.439 nan 8.190 nan 0.000 0.433 206 N N 1.018 119.824 118.700 0.177 0.000 3.316 206 N HA 0.705 5.445 4.740 0.000 0.000 0.300 206 N C 0.666 176.297 175.510 0.202 0.000 1.567 206 N CA -0.237 52.966 53.050 0.255 0.000 0.821 206 N CB 0.966 39.529 38.487 0.127 0.000 1.748 206 N HN 0.924 nan 8.380 nan 0.000 0.603 207 A N -0.712 122.163 122.820 0.092 0.000 2.024 207 A HA -0.187 4.133 4.320 0.000 0.000 0.220 207 A C 1.677 179.271 177.584 0.018 0.000 1.164 207 A CA 1.497 53.536 52.037 0.003 0.000 0.643 207 A CB -1.008 17.956 19.000 -0.060 0.000 0.806 207 A HN 0.681 nan 8.150 nan 0.000 0.451 208 Q N -0.501 119.319 119.800 0.033 0.000 2.364 208 Q HA -0.118 4.222 4.340 0.000 0.000 0.207 208 Q C 0.552 176.574 176.000 0.036 0.000 0.970 208 Q CA 1.107 56.925 55.803 0.025 0.000 0.888 208 Q CB -0.038 28.713 28.738 0.021 0.000 0.951 208 Q HN 0.645 nan 8.270 nan 0.000 0.469 209 D N -0.255 120.184 120.400 0.064 0.000 2.339 209 D HA 0.134 4.774 4.640 0.000 0.000 0.217 209 D C -0.085 176.259 176.300 0.074 0.000 1.050 209 D CA 0.190 54.234 54.000 0.074 0.000 0.856 209 D CB 0.563 41.424 40.800 0.102 0.000 0.922 209 D HN 0.098 nan 8.370 nan 0.000 0.518 210 A N -0.152 122.703 122.820 0.058 0.000 2.374 210 A HA 0.486 4.806 4.320 0.000 0.000 0.317 210 A C 0.727 178.317 177.584 0.010 0.000 1.094 210 A CA -0.490 51.570 52.037 0.039 0.000 0.765 210 A CB 1.786 20.805 19.000 0.030 0.000 1.268 210 A HN -0.099 nan 8.150 nan 0.000 0.438 211 S N -0.250 115.456 115.700 0.009 0.000 2.548 211 S HA 0.192 4.662 4.470 0.000 0.000 0.215 211 S C 0.713 175.309 174.600 -0.007 0.000 0.976 211 S CA 0.638 58.839 58.200 0.001 0.000 0.908 211 S CB -0.369 62.835 63.200 0.006 0.000 0.781 211 S HN 1.126 nan 8.310 nan 0.000 0.519 212 V N -0.303 119.606 119.914 -0.009 0.000 2.994 212 V HA 0.659 4.779 4.120 0.000 0.000 0.318 212 V C -2.941 173.120 176.094 -0.055 0.000 1.085 212 V CA -2.963 59.331 62.300 -0.010 0.000 0.998 212 V CB 0.896 32.730 31.823 0.018 0.000 1.063 212 V HN -0.145 nan 8.190 nan 0.000 0.447 213 P HA 0.249 nan 4.420 nan 0.000 0.269 213 P C -0.412 176.677 177.300 -0.351 0.000 1.209 213 P CA 0.149 63.102 63.100 -0.245 0.000 0.776 213 P CB 1.073 32.607 31.700 -0.276 0.000 0.876 214 V N 0.059 119.644 119.914 -0.549 0.000 2.581 214 V HA 0.616 4.736 4.120 0.000 0.000 0.303 214 V C -0.785 174.817 176.094 -0.820 0.000 1.041 214 V CA -0.809 61.115 62.300 -0.627 0.000 0.907 214 V CB 1.086 32.469 31.823 -0.733 0.000 0.994 214 V HN 0.205 nan 8.190 nan 0.000 0.442 215 F N 2.719 122.452 119.950 -0.361 0.000 2.382 215 F HA 0.440 4.967 4.527 0.000 0.000 0.361 215 F C 0.214 175.918 175.800 -0.161 0.000 1.109 215 F CA -0.600 57.284 58.000 -0.195 0.000 1.031 215 F CB 1.387 40.321 39.000 -0.110 0.000 1.234 215 F HN 0.639 nan 8.300 nan 0.000 0.445 216 D N 2.424 122.831 120.400 0.011 0.000 2.374 216 D HA 0.013 4.653 4.640 0.000 0.000 0.240 216 D C 1.231 177.606 176.300 0.125 0.000 1.229 216 D CA 0.392 54.448 54.000 0.093 0.000 0.895 216 D CB 1.325 42.172 40.800 0.078 0.000 1.046 216 D HN 0.572 nan 8.370 nan 0.000 0.498 217 T N 2.206 116.849 114.554 0.148 0.000 2.833 217 T HA -0.129 4.221 4.350 0.000 0.000 0.269 217 T C 1.579 176.364 174.700 0.142 0.000 1.054 217 T CA 1.837 64.029 62.100 0.155 0.000 1.135 217 T CB 0.190 69.164 68.868 0.176 0.000 0.869 217 T HN 0.443 nan 8.240 nan 0.000 0.466 218 T N 1.531 116.150 114.554 0.107 0.000 2.737 218 T HA 0.044 4.394 4.350 0.000 0.000 0.265 218 T C 2.265 176.929 174.700 -0.060 0.000 1.038 218 T CA 1.209 63.329 62.100 0.034 0.000 1.144 218 T CB -0.649 68.207 68.868 -0.020 0.000 0.866 218 T HN 0.453 nan 8.240 nan 0.000 0.434 219 A N 1.152 123.967 122.820 -0.008 0.000 1.902 219 A HA -0.017 4.303 4.320 0.000 0.000 0.217 219 A C 2.298 179.917 177.584 0.060 0.000 1.181 219 A CA 1.212 53.253 52.037 0.008 0.000 0.623 219 A CB -0.820 18.200 19.000 0.034 0.000 0.818 219 A HN 0.523 nan 8.150 nan 0.000 0.443 220 I N -1.543 119.083 120.570 0.093 0.000 2.286 220 I HA -0.279 3.891 4.170 0.000 0.000 0.248 220 I C 2.494 178.703 176.117 0.153 0.000 1.115 220 I CA 1.658 63.025 61.300 0.111 0.000 1.392 220 I CB -0.533 37.546 38.000 0.132 0.000 1.065 220 I HN 0.551 nan 8.210 nan 0.000 0.418 221 H N 0.746 119.853 119.070 0.061 0.000 2.321 221 H HA -0.185 4.371 4.556 0.000 0.000 0.300 221 H C 2.342 177.745 175.328 0.125 0.000 1.087 221 H CA 1.274 57.398 56.048 0.126 0.000 1.319 221 H CB 0.279 30.185 29.762 0.240 0.000 1.379 221 H HN 0.360 nan 8.280 nan 0.000 0.501 222 A N -0.159 122.697 122.820 0.060 0.000 1.902 222 A HA -0.182 4.138 4.320 0.000 0.000 0.217 222 A C 2.580 180.161 177.584 -0.006 0.000 1.181 222 A CA 1.705 53.751 52.037 0.016 0.000 0.623 222 A CB -0.908 18.052 19.000 -0.065 0.000 0.818 222 A HN 0.480 nan 8.150 nan 0.000 0.443 223 S N -0.336 115.318 115.700 -0.077 0.000 2.368 223 S HA -0.051 4.419 4.470 0.000 0.000 0.225 223 S C 2.172 176.651 174.600 -0.202 0.000 1.030 223 S CA 1.589 59.547 58.200 -0.404 0.000 0.999 223 S CB -0.483 62.532 63.200 -0.308 0.000 0.844 223 S HN 0.823 nan 8.310 nan 0.000 0.459 224 A N 1.328 124.132 122.820 -0.026 0.000 1.933 224 A HA 0.184 4.504 4.320 0.000 0.000 0.218 224 A C 2.461 180.088 177.584 0.072 0.000 1.175 224 A CA 1.872 53.937 52.037 0.047 0.000 0.628 224 A CB -1.371 17.701 19.000 0.120 0.000 0.814 224 A HN 0.761 nan 8.150 nan 0.000 0.444 225 A N 0.011 122.862 122.820 0.052 0.000 1.858 225 A HA 0.118 4.438 4.320 0.000 0.000 0.216 225 A C 2.551 180.189 177.584 0.090 0.000 1.190 225 A CA 2.315 54.390 52.037 0.064 0.000 0.617 225 A CB -1.178 17.838 19.000 0.026 0.000 0.827 225 A HN 1.109 nan 8.150 nan 0.000 0.443 226 A N -0.253 122.581 122.820 0.024 0.000 1.908 226 A HA -0.236 4.084 4.320 0.000 0.000 0.218 226 A C 1.859 179.454 177.584 0.018 0.000 1.181 226 A CA 2.327 54.376 52.037 0.019 0.000 0.627 226 A CB -0.820 18.167 19.000 -0.022 0.000 0.818 226 A HN 0.554 nan 8.150 nan 0.000 0.445 227 D N -2.144 118.250 120.400 -0.010 0.000 2.117 227 D HA -0.199 4.441 4.640 0.000 0.000 0.197 227 D C 1.723 178.058 176.300 0.058 0.000 0.987 227 D CA 1.509 55.514 54.000 0.008 0.000 0.829 227 D CB -0.272 40.528 40.800 0.000 0.000 0.961 227 D HN 0.525 nan 8.370 nan 0.000 0.460 228 Y N 0.647 120.944 120.300 -0.005 0.000 2.181 228 Y HA -0.148 4.402 4.550 0.000 0.000 0.288 228 Y C 2.168 178.074 175.900 0.010 0.000 1.146 228 Y CA 1.872 59.979 58.100 0.011 0.000 1.164 228 Y CB -0.522 37.955 38.460 0.027 0.000 0.982 228 Y HN 0.034 nan 8.280 nan 0.000 0.515 229 A N -0.117 122.779 122.820 0.128 0.000 1.972 229 A HA -0.147 4.173 4.320 0.000 0.000 0.219 229 A C 2.049 179.610 177.584 -0.038 0.000 1.169 229 A CA 1.902 53.971 52.037 0.052 0.000 0.635 229 A CB -0.964 18.088 19.000 0.086 0.000 0.810 229 A HN 0.547 nan 8.150 nan 0.000 0.446 230 L N -0.105 121.094 121.223 -0.040 0.000 2.567 230 L HA 0.039 4.379 4.340 0.000 0.000 0.225 230 L C 1.554 178.377 176.870 -0.080 0.000 1.119 230 L CA -0.098 54.709 54.840 -0.055 0.000 0.871 230 L CB -0.368 41.668 42.059 -0.038 0.000 1.036 230 L HN 0.634 nan 8.230 nan 0.000 0.459 231 Q N 0.000 119.729 119.800 -0.118 0.000 2.315 231 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 231 Q CA 0.000 55.733 55.803 -0.117 0.000 1.022 231 Q CB 0.000 28.648 28.738 -0.150 0.000 1.108 231 Q HN 0.000 nan 8.270 nan 0.000 0.481