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 3lto_1_A DATA FIRST_RESID 10 DATA SEQUENCE HWFAQAPANI ALIKYXGKKD ENSNLPDNSS LSYTLSNLLS SVKLEKLPTK DATA SEQUENCE KDIWEPLTIP GAPEFNLSVE AQKRFIDHLV RLKEYFGYVG GFLIQSSNNF DATA SEQUENCE PHSSGLASSA SSFAALTKCA SIALSELTQK PLPSIDEQAQ LSRLGSGSSC DATA SEQUENCE RSFYAPWALW TGDKVSAIDL PYKDLLHQVI VISSQEKEIP SRVAHKLVKT DATA SEQUENCE SPFYETRSER AEANLKLLLN AFENKDWTSI YQICWHEFLD XHQLFKTCEK DATA SEQUENCE PFSYITDNTL HILSVIEKFW NEKGDGPVVT XDAGPNVHLL YRSDQTDLAR DATA SEQUENCE QFKSDHLVGN YDVL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 10 H C 0.000 174.896 175.328 -0.720 0.000 0.993 10 H CA 0.000 55.746 56.048 -0.504 0.000 1.023 10 H CB 0.000 29.688 29.762 -0.123 0.000 1.292 11 W N 1.244 122.496 121.300 -0.079 0.000 3.032 11 W HA 0.601 5.259 4.660 -0.004 0.000 0.335 11 W C -1.472 175.129 176.519 0.138 0.000 1.154 11 W CA -0.732 56.542 57.345 -0.117 0.000 1.204 11 W CB 2.527 31.922 29.460 -0.109 0.000 1.416 11 W HN 0.434 nan 8.180 nan 0.000 0.521 12 F N 1.446 121.479 119.950 0.138 0.000 2.581 12 F HA 0.743 5.268 4.527 -0.004 0.000 0.311 12 F C -0.998 174.853 175.800 0.084 0.000 1.113 12 F CA -0.589 57.495 58.000 0.141 0.000 0.935 12 F CB 1.334 40.432 39.000 0.163 0.000 1.232 12 F HN 0.345 nan 8.300 nan 0.000 0.445 13 A N 4.740 127.245 122.820 -0.525 0.000 2.606 13 A HA 0.806 5.123 4.320 -0.004 0.000 0.293 13 A C -1.807 175.450 177.584 -0.545 0.000 1.082 13 A CA -0.728 51.088 52.037 -0.367 0.000 0.685 13 A CB 2.063 20.962 19.000 -0.170 0.000 1.284 13 A HN 0.744 nan 8.150 nan 0.000 0.408 14 Q N -0.742 118.877 119.800 -0.303 0.000 2.456 14 Q HA 0.777 5.115 4.340 -0.004 0.000 0.283 14 Q C -0.853 175.041 176.000 -0.176 0.000 1.084 14 Q CA -0.889 54.775 55.803 -0.232 0.000 0.801 14 Q CB 2.729 31.389 28.738 -0.131 0.000 1.434 14 Q HN 1.383 nan 8.270 nan 0.000 0.419 15 A N 1.511 124.241 122.820 -0.151 0.000 2.574 15 A HA 0.807 5.124 4.320 -0.004 0.000 0.297 15 A C -2.797 174.712 177.584 -0.124 0.000 1.062 15 A CA -1.350 50.566 52.037 -0.201 0.000 0.686 15 A CB 1.834 20.666 19.000 -0.279 0.000 1.285 15 A HN 0.423 nan 8.150 nan 0.000 0.403 16 P HA 0.555 nan 4.420 nan 0.000 0.282 16 P C -0.141 177.094 177.300 -0.108 0.000 1.259 16 P CA -0.079 62.954 63.100 -0.112 0.000 0.826 16 P CB 1.767 33.375 31.700 -0.153 0.000 1.064 17 A N 2.447 125.210 122.820 -0.095 0.000 2.272 17 A HA 0.586 4.904 4.320 -0.004 0.000 0.275 17 A C 0.152 177.649 177.584 -0.145 0.000 1.096 17 A CA -0.211 51.767 52.037 -0.099 0.000 0.822 17 A CB -0.307 18.599 19.000 -0.157 0.000 1.088 17 A HN 0.812 nan 8.150 nan 0.000 0.495 18 N N -1.693 116.936 118.700 -0.119 0.000 2.396 18 N HA 0.526 5.264 4.740 -0.004 0.000 0.275 18 N C -1.545 173.902 175.510 -0.104 0.000 1.218 18 N CA -0.588 52.382 53.050 -0.133 0.000 0.812 18 N CB 1.383 39.818 38.487 -0.087 0.000 1.592 18 N HN 0.554 nan 8.380 nan 0.000 0.480 19 I N 1.040 121.546 120.570 -0.108 0.000 2.418 19 I HA 0.748 4.915 4.170 -0.004 0.000 0.287 19 I C -0.666 175.462 176.117 0.018 0.000 1.008 19 I CA -0.721 60.514 61.300 -0.108 0.000 1.104 19 I CB 1.236 39.100 38.000 -0.226 0.000 1.264 19 I HN 0.862 nan 8.210 nan 0.000 0.438 20 A N 6.626 129.475 122.820 0.048 0.000 2.366 20 A HA 0.451 4.769 4.320 -0.004 0.000 0.272 20 A C 0.426 178.091 177.584 0.134 0.000 1.135 20 A CA -0.231 51.882 52.037 0.128 0.000 0.804 20 A CB 0.345 19.433 19.000 0.147 0.000 1.064 20 A HN 0.818 nan 8.150 nan 0.000 0.499 21 L N 2.541 123.882 121.223 0.197 0.000 2.202 21 L HA 0.187 4.525 4.340 -0.004 0.000 0.205 21 L C 0.459 177.417 176.870 0.146 0.000 1.083 21 L CA 1.138 56.092 54.840 0.190 0.000 0.790 21 L CB -0.237 41.989 42.059 0.278 0.000 0.942 21 L HN 0.559 nan 8.230 nan 0.000 0.452 22 I N 0.962 121.616 120.570 0.140 0.000 2.362 22 I HA 0.232 4.399 4.170 -0.004 0.000 0.289 22 I C -0.231 175.946 176.117 0.099 0.000 0.994 22 I CA -0.833 60.524 61.300 0.094 0.000 1.158 22 I CB 1.380 39.425 38.000 0.074 0.000 1.315 22 I HN 0.012 nan 8.210 nan 0.000 0.451 23 K N 5.931 126.374 120.400 0.072 0.000 2.249 23 K HA 0.220 4.537 4.320 -0.004 0.000 0.280 23 K C -0.289 176.342 176.600 0.051 0.000 1.033 23 K CA -0.526 55.806 56.287 0.075 0.000 0.946 23 K CB 1.292 33.821 32.500 0.047 0.000 1.005 23 K HN 0.418 nan 8.250 nan 0.000 0.469 27 K N 2.012 121.992 120.400 -0.700 0.000 2.292 27 K HA 0.438 4.755 4.320 -0.004 0.000 0.290 27 K C 0.181 176.727 176.600 -0.091 0.000 1.083 27 K CA -0.161 55.979 56.287 -0.245 0.000 0.918 27 K CB 0.088 32.426 32.500 -0.269 0.000 1.089 27 K HN 0.431 nan 8.250 nan 0.000 0.473 28 K N 1.617 122.034 120.400 0.028 0.000 2.509 28 K HA 0.256 4.573 4.320 -0.004 0.000 0.266 28 K C -1.375 175.265 176.600 0.065 0.000 0.987 28 K CA -1.108 55.235 56.287 0.093 0.000 0.868 28 K CB 1.234 33.856 32.500 0.204 0.000 1.421 28 K HN 0.255 nan 8.250 nan 0.000 0.444 29 D N 0.819 121.249 120.400 0.051 0.000 2.390 29 D HA -0.042 4.596 4.640 -0.004 0.000 0.249 29 D C 0.834 177.164 176.300 0.050 0.000 1.144 29 D CA 0.105 54.130 54.000 0.040 0.000 0.880 29 D CB 1.221 42.036 40.800 0.025 0.000 1.182 29 D HN 0.684 nan 8.370 nan 0.000 0.451 30 E N 2.562 122.788 120.200 0.045 0.000 2.153 30 E HA -0.230 4.117 4.350 -0.004 0.000 0.194 30 E C 0.664 177.287 176.600 0.038 0.000 0.988 30 E CA 1.343 57.768 56.400 0.043 0.000 0.811 30 E CB 0.166 29.888 29.700 0.036 0.000 0.746 30 E HN 0.610 nan 8.360 nan 0.000 0.466 31 N N -1.123 117.597 118.700 0.033 0.000 2.482 31 N HA -0.040 4.698 4.740 -0.004 0.000 0.179 31 N C 1.655 177.183 175.510 0.030 0.000 1.039 31 N CA 0.714 53.781 53.050 0.029 0.000 0.884 31 N CB 0.409 38.909 38.487 0.022 0.000 1.113 31 N HN 0.042 nan 8.380 nan 0.000 0.440 32 S N 0.055 115.774 115.700 0.031 0.000 2.503 32 S HA 0.097 4.564 4.470 -0.004 0.000 0.217 32 S C 0.886 175.513 174.600 0.045 0.000 0.999 32 S CA 0.249 58.468 58.200 0.032 0.000 0.914 32 S CB 0.050 63.264 63.200 0.024 0.000 0.782 32 S HN 0.289 nan 8.310 nan 0.000 0.520 33 N N -0.051 118.683 118.700 0.056 0.000 2.800 33 N HA -0.132 4.605 4.740 -0.004 0.000 0.250 33 N C -0.798 174.773 175.510 0.101 0.000 1.078 33 N CA 0.732 53.831 53.050 0.083 0.000 0.804 33 N CB -2.093 36.442 38.487 0.080 0.000 1.135 33 N HN 0.617 nan 8.380 nan 0.000 0.565 34 L N 0.874 122.137 121.223 0.067 0.000 2.395 34 L HA 0.428 4.766 4.340 -0.004 0.000 0.269 34 L C -1.554 175.312 176.870 -0.008 0.000 1.133 34 L CA -1.636 53.231 54.840 0.044 0.000 0.812 34 L CB 0.489 42.556 42.059 0.015 0.000 1.125 34 L HN 0.016 nan 8.230 nan 0.000 0.452 35 P HA 0.031 nan 4.420 nan 0.000 0.271 35 P C -0.633 176.577 177.300 -0.150 0.000 1.216 35 P CA -0.246 62.733 63.100 -0.202 0.000 0.776 35 P CB 1.089 32.305 31.700 -0.807 0.000 0.881 36 D N 0.623 120.968 120.400 -0.091 0.000 2.219 36 D HA -0.067 4.570 4.640 -0.004 0.000 0.205 36 D C 0.845 177.063 176.300 -0.135 0.000 0.970 36 D CA 1.421 55.357 54.000 -0.107 0.000 0.851 36 D CB 0.079 40.808 40.800 -0.118 0.000 0.943 36 D HN 0.567 nan 8.370 nan 0.000 0.488 37 N N -1.366 117.237 118.700 -0.162 0.000 2.416 37 N HA 0.208 4.945 4.740 -0.004 0.000 0.276 37 N C -0.878 174.499 175.510 -0.222 0.000 1.261 37 N CA -0.544 52.409 53.050 -0.162 0.000 0.790 37 N CB 1.589 39.998 38.487 -0.131 0.000 1.554 37 N HN -0.306 nan 8.380 nan 0.000 0.481 38 S N 0.257 115.847 115.700 -0.184 0.000 2.596 38 S HA 0.416 4.884 4.470 -0.004 0.000 0.260 38 S C 0.170 174.700 174.600 -0.118 0.000 1.336 38 S CA -0.421 57.663 58.200 -0.194 0.000 0.993 38 S CB 0.364 63.505 63.200 -0.098 0.000 0.923 38 S HN 0.755 nan 8.310 nan 0.000 0.567 39 S N 0.256 115.930 115.700 -0.044 0.000 2.546 39 S HA 0.724 5.192 4.470 -0.004 0.000 0.274 39 S C -1.347 173.342 174.600 0.149 0.000 1.121 39 S CA -0.899 57.350 58.200 0.081 0.000 0.887 39 S CB 1.318 64.616 63.200 0.163 0.000 1.094 39 S HN 0.524 nan 8.310 nan 0.000 0.474 40 L N 2.181 123.500 121.223 0.161 0.000 2.409 40 L HA 0.854 5.192 4.340 -0.004 0.000 0.272 40 L C -0.650 176.378 176.870 0.264 0.000 0.980 40 L CA 0.183 55.139 54.840 0.194 0.000 0.826 40 L CB 2.014 44.157 42.059 0.141 0.000 1.268 40 L HN 1.111 nan 8.230 nan 0.000 0.407 41 S N 3.108 118.989 115.700 0.303 0.000 2.627 41 S HA 0.607 5.074 4.470 -0.004 0.000 0.283 41 S C -1.266 173.485 174.600 0.252 0.000 1.127 41 S CA -0.689 57.673 58.200 0.270 0.000 0.863 41 S CB 1.361 64.653 63.200 0.153 0.000 1.121 41 S HN 0.556 nan 8.310 nan 0.000 0.479 42 Y N 1.475 121.705 120.300 -0.117 0.000 2.330 42 Y HA 0.522 5.070 4.550 -0.004 0.000 0.336 42 Y C -0.085 175.596 175.900 -0.364 0.000 1.036 42 Y CA -0.426 57.325 58.100 -0.581 0.000 1.125 42 Y CB 1.366 39.399 38.460 -0.711 0.000 1.194 42 Y HN 0.802 nan 8.280 nan 0.000 0.469 43 T N 8.014 121.998 114.554 -0.950 0.000 2.729 43 T HA 0.289 4.636 4.350 -0.004 0.000 0.296 43 T C 0.105 174.338 174.700 -0.779 0.000 0.928 43 T CA -0.328 61.381 62.100 -0.650 0.000 1.045 43 T CB -0.143 68.456 68.868 -0.448 0.000 0.902 43 T HN 0.522 nan 8.240 nan 0.000 0.500 44 L N 3.573 124.528 121.223 -0.447 0.000 2.399 44 L HA 0.165 4.503 4.340 -0.004 0.000 0.257 44 L C 1.657 178.412 176.870 -0.193 0.000 1.236 44 L CA -0.360 54.304 54.840 -0.292 0.000 1.144 44 L CB -0.165 41.762 42.059 -0.220 0.000 1.379 44 L HN 0.683 nan 8.230 nan 0.000 0.414 45 S N 0.498 116.076 115.700 -0.204 0.000 2.462 45 S HA -0.142 4.326 4.470 -0.004 0.000 0.243 45 S C 1.630 176.203 174.600 -0.045 0.000 1.003 45 S CA 1.117 59.244 58.200 -0.122 0.000 0.970 45 S CB -0.169 62.962 63.200 -0.115 0.000 0.762 45 S HN 0.644 nan 8.310 nan 0.000 0.510 46 N N 0.643 119.335 118.700 -0.013 0.000 2.395 46 N HA 0.112 4.850 4.740 -0.004 0.000 0.175 46 N C 0.072 175.614 175.510 0.053 0.000 1.029 46 N CA 0.379 53.449 53.050 0.033 0.000 0.897 46 N CB 0.090 38.612 38.487 0.059 0.000 0.991 46 N HN 0.368 nan 8.380 nan 0.000 0.441 47 L N 2.211 123.440 121.223 0.009 0.000 2.260 47 L HA 0.389 4.727 4.340 -0.004 0.000 0.289 47 L C -0.392 176.542 176.870 0.106 0.000 1.057 47 L CA -0.134 54.708 54.840 0.003 0.000 0.811 47 L CB 0.786 42.653 42.059 -0.320 0.000 1.184 47 L HN -0.151 nan 8.230 nan 0.000 0.429 48 L N 2.302 123.700 121.223 0.291 0.000 2.370 48 L HA 0.552 4.890 4.340 -0.004 0.000 0.266 48 L C -0.175 176.848 176.870 0.254 0.000 1.002 48 L CA -0.358 54.610 54.840 0.213 0.000 0.818 48 L CB 2.371 44.494 42.059 0.108 0.000 1.325 48 L HN 0.468 nan 8.230 nan 0.000 0.418 49 S N 0.215 115.993 115.700 0.130 0.000 2.537 49 S HA 0.704 5.172 4.470 -0.004 0.000 0.301 49 S C -0.761 173.817 174.600 -0.037 0.000 1.092 49 S CA -0.534 57.690 58.200 0.041 0.000 1.048 49 S CB 1.940 65.175 63.200 0.059 0.000 1.053 49 S HN 0.574 nan 8.310 nan 0.000 0.501 50 S N 1.269 116.931 115.700 -0.063 0.000 2.542 50 S HA 0.720 5.188 4.470 -0.004 0.000 0.293 50 S C -1.220 173.294 174.600 -0.144 0.000 1.089 50 S CA -0.627 57.452 58.200 -0.201 0.000 0.961 50 S CB 1.691 64.834 63.200 -0.094 0.000 1.062 50 S HN 0.451 nan 8.310 nan 0.000 0.483 51 V N 2.703 122.441 119.914 -0.293 0.000 2.577 51 V HA 0.514 4.632 4.120 -0.004 0.000 0.303 51 V C -0.409 175.661 176.094 -0.040 0.000 1.042 51 V CA -0.740 61.521 62.300 -0.065 0.000 0.872 51 V CB 1.865 33.681 31.823 -0.011 0.000 0.998 51 V HN 0.796 nan 8.190 nan 0.000 0.423 52 K N 4.978 125.493 120.400 0.192 0.000 2.221 52 K HA 0.783 5.101 4.320 -0.004 0.000 0.258 52 K C -1.637 175.135 176.600 0.286 0.000 0.944 52 K CA -0.636 55.866 56.287 0.358 0.000 0.823 52 K CB 1.579 34.343 32.500 0.440 0.000 1.113 52 K HN 0.625 nan 8.250 nan 0.000 0.431 53 L N 3.634 125.065 121.223 0.346 0.000 2.341 53 L HA 0.456 4.794 4.340 -0.004 0.000 0.278 53 L C -0.686 176.525 176.870 0.570 0.000 1.005 53 L CA -0.681 54.377 54.840 0.363 0.000 0.818 53 L CB 2.029 44.166 42.059 0.129 0.000 1.259 53 L HN 0.695 nan 8.230 nan 0.000 0.418 54 E N 2.808 123.330 120.200 0.537 0.000 2.224 54 E HA 0.271 4.619 4.350 -0.004 0.000 0.265 54 E C -1.173 175.729 176.600 0.504 0.000 0.878 54 E CA -0.937 55.739 56.400 0.460 0.000 0.759 54 E CB 3.071 32.921 29.700 0.249 0.000 1.164 54 E HN 0.331 nan 8.360 nan 0.000 0.414 55 K N 3.378 124.059 120.400 0.469 0.000 2.382 55 K HA 0.190 4.508 4.320 -0.004 0.000 0.275 55 K C -0.770 175.840 176.600 0.017 0.000 1.009 55 K CA 0.060 56.401 56.287 0.091 0.000 0.970 55 K CB 0.491 33.080 32.500 0.149 0.000 0.934 55 K HN 0.423 nan 8.250 nan 0.000 0.479 56 L N 5.520 126.683 121.223 -0.100 0.000 2.322 56 L HA 0.357 4.695 4.340 -0.004 0.000 0.269 56 L C -1.663 175.174 176.870 -0.056 0.000 1.012 56 L CA -2.235 52.585 54.840 -0.033 0.000 0.815 56 L CB 1.723 43.779 42.059 -0.006 0.000 1.295 56 L HN 0.627 nan 8.230 nan 0.000 0.438 57 P HA -0.054 nan 4.420 nan 0.000 0.219 57 P C 0.682 177.959 177.300 -0.038 0.000 1.150 57 P CA 0.670 63.754 63.100 -0.027 0.000 0.814 57 P CB 0.203 31.896 31.700 -0.012 0.000 0.787 58 T N -1.400 113.136 114.554 -0.031 0.000 2.753 58 T HA 0.132 4.480 4.350 -0.004 0.000 0.309 58 T C 1.102 175.775 174.700 -0.045 0.000 1.043 58 T CA 0.093 62.176 62.100 -0.028 0.000 0.964 58 T CB 0.418 69.282 68.868 -0.006 0.000 1.206 58 T HN -0.262 nan 8.240 nan 0.000 0.528 59 K N -0.031 120.351 120.400 -0.030 0.000 2.354 59 K HA 0.315 4.633 4.320 -0.004 0.000 0.194 59 K C 0.019 176.624 176.600 0.009 0.000 1.038 59 K CA 0.361 56.629 56.287 -0.032 0.000 1.052 59 K CB 0.428 32.908 32.500 -0.033 0.000 0.861 59 K HN 0.197 nan 8.250 nan 0.000 0.535 60 K N 1.766 122.180 120.400 0.024 0.000 2.159 60 K HA 0.202 4.519 4.320 -0.004 0.000 0.266 60 K C -0.648 176.002 176.600 0.083 0.000 0.975 60 K CA -0.428 55.892 56.287 0.055 0.000 0.865 60 K CB 1.202 33.732 32.500 0.050 0.000 1.087 60 K HN 0.004 nan 8.250 nan 0.000 0.446 61 D N 2.127 122.600 120.400 0.121 0.000 2.344 61 D HA 0.319 4.957 4.640 -0.004 0.000 0.244 61 D C 0.293 176.691 176.300 0.164 0.000 1.134 61 D CA -0.029 54.073 54.000 0.169 0.000 0.930 61 D CB 1.184 42.098 40.800 0.190 0.000 1.175 61 D HN 0.296 nan 8.370 nan 0.000 0.437 62 I N 0.533 121.220 120.570 0.196 0.000 2.533 62 I HA 0.223 4.391 4.170 -0.004 0.000 0.290 62 I C -1.124 175.166 176.117 0.288 0.000 1.056 62 I CA -0.973 60.445 61.300 0.198 0.000 1.057 62 I CB 2.342 40.421 38.000 0.132 0.000 1.240 62 I HN 0.286 nan 8.210 nan 0.000 0.423 63 W N 7.019 128.375 121.300 0.092 0.000 2.376 63 W HA 0.426 5.084 4.660 -0.003 0.000 0.312 63 W C -0.465 176.092 176.519 0.062 0.000 1.060 63 W CA -0.652 56.757 57.345 0.107 0.000 1.221 63 W CB 1.017 30.560 29.460 0.139 0.000 1.281 63 W HN 0.428 nan 8.180 nan 0.000 0.456 64 E N 9.269 129.242 120.200 -0.378 0.000 2.593 64 E HA 0.272 4.620 4.350 -0.004 0.000 0.232 64 E C -2.373 173.857 176.600 -0.616 0.000 1.026 64 E CA -2.325 53.785 56.400 -0.483 0.000 0.772 64 E CB 1.161 30.747 29.700 -0.189 0.000 1.310 64 E HN 0.115 nan 8.360 nan 0.000 0.413 65 P HA 0.055 nan 4.420 nan 0.000 0.269 65 P C -0.542 176.571 177.300 -0.312 0.000 1.209 65 P CA 0.084 62.798 63.100 -0.643 0.000 0.776 65 P CB 1.190 32.414 31.700 -0.793 0.000 0.876 66 L N 1.182 122.310 121.223 -0.158 0.000 2.333 66 L HA 0.481 4.818 4.340 -0.004 0.000 0.263 66 L C 1.167 178.004 176.870 -0.055 0.000 1.014 66 L CA -0.890 53.896 54.840 -0.090 0.000 0.820 66 L CB 2.116 44.146 42.059 -0.048 0.000 1.352 66 L HN 0.372 nan 8.230 nan 0.000 0.421 67 T N -2.731 111.802 114.554 -0.035 0.000 2.816 67 T HA 0.376 4.723 4.350 -0.004 0.000 0.282 67 T C 1.390 176.080 174.700 -0.017 0.000 0.993 67 T CA -0.615 61.474 62.100 -0.018 0.000 0.994 67 T CB 0.922 69.785 68.868 -0.007 0.000 1.025 67 T HN 0.455 nan 8.240 nan 0.000 0.529 68 I N 0.725 121.286 120.570 -0.015 0.000 2.151 68 I HA -0.112 4.056 4.170 -0.004 0.000 0.243 68 I C -0.424 175.694 176.117 0.002 0.000 1.080 68 I CA 1.204 62.500 61.300 -0.006 0.000 1.339 68 I CB -1.766 36.234 38.000 0.001 0.000 1.039 68 I HN 0.548 nan 8.210 nan 0.000 0.409 69 P HA -0.069 nan 4.420 nan 0.000 0.220 69 P C 0.920 178.213 177.300 -0.012 0.000 1.148 69 P CA 1.759 64.855 63.100 -0.006 0.000 0.803 69 P CB 0.037 31.733 31.700 -0.007 0.000 0.782 70 G N -2.848 105.944 108.800 -0.013 0.000 2.183 70 G HA2 0.032 3.989 3.960 -0.004 0.000 0.168 70 G HA3 0.032 3.989 3.960 -0.004 0.000 0.168 70 G C 0.187 175.073 174.900 -0.024 0.000 1.008 70 G CA -0.268 44.821 45.100 -0.018 0.000 0.677 70 G HN 0.615 nan 8.290 nan 0.000 0.498 71 A N 0.278 123.084 122.820 -0.024 0.000 2.303 71 A HA 0.871 5.188 4.320 -0.004 0.000 0.317 71 A C -2.281 175.281 177.584 -0.037 0.000 1.149 71 A CA -1.569 50.452 52.037 -0.027 0.000 0.822 71 A CB 0.871 19.860 19.000 -0.018 0.000 1.131 71 A HN 0.050 nan 8.150 nan 0.000 0.493 72 P HA 0.027 nan 4.420 nan 0.000 0.262 72 P C -0.389 176.877 177.300 -0.056 0.000 1.182 72 P CA 0.437 63.493 63.100 -0.073 0.000 0.761 72 P CB 0.416 32.075 31.700 -0.069 0.000 0.795 73 E N 2.960 123.104 120.200 -0.093 0.000 2.266 73 E HA 0.221 4.569 4.350 -0.004 0.000 0.277 73 E C -1.043 175.536 176.600 -0.035 0.000 1.018 73 E CA -0.800 55.574 56.400 -0.043 0.000 0.840 73 E CB 0.395 30.060 29.700 -0.058 0.000 1.082 73 E HN 0.213 nan 8.360 nan 0.000 0.395 74 F N 5.359 125.254 119.950 -0.092 0.000 2.438 74 F HA 0.266 4.791 4.527 -0.004 0.000 0.360 74 F C -0.492 175.270 175.800 -0.063 0.000 1.118 74 F CA -0.115 57.838 58.000 -0.079 0.000 1.164 74 F CB 0.271 39.229 39.000 -0.070 0.000 1.131 74 F HN 0.318 nan 8.300 nan 0.000 0.527 75 N N 6.253 124.806 118.700 -0.245 0.000 2.478 75 N HA 0.228 4.965 4.740 -0.004 0.000 0.291 75 N C -1.197 174.211 175.510 -0.171 0.000 1.090 75 N CA -0.391 52.604 53.050 -0.091 0.000 0.911 75 N CB 1.542 39.974 38.487 -0.092 0.000 1.546 75 N HN 0.555 nan 8.380 nan 0.000 0.500 76 L N 2.119 123.311 121.223 -0.051 0.000 3.017 76 L HA 0.235 4.573 4.340 -0.004 0.000 0.255 76 L C 0.752 177.659 176.870 0.062 0.000 1.247 76 L CA -0.099 54.720 54.840 -0.036 0.000 1.038 76 L CB -0.607 41.443 42.059 -0.014 0.000 1.380 76 L HN 0.537 nan 8.230 nan 0.000 0.548 77 S N -1.978 113.798 115.700 0.126 0.000 2.548 77 S HA 0.360 4.828 4.470 -0.004 0.000 0.277 77 S C 1.070 175.756 174.600 0.144 0.000 1.315 77 S CA -0.488 57.799 58.200 0.146 0.000 1.050 77 S CB 1.828 65.141 63.200 0.187 0.000 0.918 77 S HN -0.010 nan 8.310 nan 0.000 0.497 78 V N 2.387 122.360 119.914 0.097 0.000 2.627 78 V HA 0.082 4.199 4.120 -0.004 0.000 0.239 78 V C 2.636 178.770 176.094 0.066 0.000 1.077 78 V CA 1.198 63.548 62.300 0.083 0.000 1.103 78 V CB -0.783 31.078 31.823 0.062 0.000 0.802 78 V HN 0.940 nan 8.190 nan 0.000 0.482 79 E N 1.337 121.569 120.200 0.054 0.000 2.058 79 E HA -0.186 4.161 4.350 -0.004 0.000 0.194 79 E C 2.110 178.729 176.600 0.030 0.000 0.997 79 E CA 1.908 58.333 56.400 0.042 0.000 0.801 79 E CB -0.468 29.254 29.700 0.036 0.000 0.746 79 E HN 0.490 nan 8.360 nan 0.000 0.450 80 A N 0.353 123.180 122.820 0.011 0.000 1.902 80 A HA -0.238 4.079 4.320 -0.004 0.000 0.217 80 A C 2.248 179.687 177.584 -0.241 0.000 1.181 80 A CA 1.859 53.852 52.037 -0.072 0.000 0.623 80 A CB -0.716 18.239 19.000 -0.074 0.000 0.818 80 A HN 0.421 nan 8.150 nan 0.000 0.443 81 Q N -0.140 119.541 119.800 -0.199 0.000 2.084 81 Q HA -0.222 4.115 4.340 -0.004 0.000 0.202 81 Q C 2.166 178.121 176.000 -0.075 0.000 0.978 81 Q CA 1.981 57.637 55.803 -0.245 0.000 0.844 81 Q CB -0.189 28.654 28.738 0.175 0.000 0.898 81 Q HN 0.684 nan 8.270 nan 0.000 0.426 82 K N -0.127 120.281 120.400 0.014 0.000 2.032 82 K HA -0.206 4.111 4.320 -0.004 0.000 0.209 82 K C 2.102 178.748 176.600 0.077 0.000 1.048 82 K CA 1.320 57.638 56.287 0.052 0.000 0.927 82 K CB -0.027 32.507 32.500 0.057 0.000 0.712 82 K HN 0.127 nan 8.250 nan 0.000 0.441 83 R N -0.160 120.404 120.500 0.107 0.000 2.081 83 R HA -0.124 4.214 4.340 -0.004 0.000 0.235 83 R C 2.320 178.821 176.300 0.334 0.000 1.131 83 R CA 1.185 57.420 56.100 0.226 0.000 0.960 83 R CB -0.874 29.600 30.300 0.291 0.000 0.856 83 R HN 0.278 nan 8.270 nan 0.000 0.436 84 F N 1.347 121.245 119.950 -0.087 0.000 2.113 84 F HA -0.068 4.456 4.527 -0.004 0.000 0.297 84 F C 2.317 178.012 175.800 -0.175 0.000 1.103 84 F CA 0.919 58.697 58.000 -0.369 0.000 1.248 84 F CB -0.338 38.134 39.000 -0.880 0.000 0.999 84 F HN -0.131 nan 8.300 nan 0.000 0.475 85 I N -0.382 120.169 120.570 -0.031 0.000 2.202 85 I HA -0.285 3.883 4.170 -0.004 0.000 0.242 85 I C 2.002 178.131 176.117 0.020 0.000 1.091 85 I CA 1.371 62.666 61.300 -0.009 0.000 1.368 85 I CB -0.522 37.516 38.000 0.064 0.000 1.058 85 I HN 0.001 nan 8.210 nan 0.000 0.410 86 D N -0.134 120.308 120.400 0.069 0.000 2.158 86 D HA -0.265 4.373 4.640 -0.004 0.000 0.197 86 D C 1.992 178.349 176.300 0.095 0.000 0.995 86 D CA 1.466 55.518 54.000 0.086 0.000 0.846 86 D CB -0.349 40.515 40.800 0.108 0.000 0.941 86 D HN 0.401 nan 8.370 nan 0.000 0.456 87 H N -0.107 118.974 119.070 0.020 0.000 2.389 87 H HA -0.042 4.511 4.556 -0.004 0.000 0.299 87 H C 1.896 177.178 175.328 -0.077 0.000 1.081 87 H CA 0.873 56.925 56.048 0.008 0.000 1.345 87 H CB -0.247 29.570 29.762 0.091 0.000 1.393 87 H HN 0.058 nan 8.280 nan 0.000 0.520 88 L N -0.275 120.841 121.223 -0.179 0.000 2.027 88 L HA -0.083 4.254 4.340 -0.004 0.000 0.206 88 L C 2.246 179.054 176.870 -0.104 0.000 1.074 88 L CA 1.262 55.971 54.840 -0.218 0.000 0.745 88 L CB -0.870 41.089 42.059 -0.166 0.000 0.898 88 L HN 0.197 nan 8.230 nan 0.000 0.433 89 V N 0.450 120.351 119.914 -0.023 0.000 2.287 89 V HA -0.342 3.775 4.120 -0.004 0.000 0.248 89 V C 2.820 178.927 176.094 0.021 0.000 1.053 89 V CA 2.248 64.568 62.300 0.034 0.000 1.027 89 V CB -0.836 31.017 31.823 0.049 0.000 0.646 89 V HN 0.584 nan 8.190 nan 0.000 0.447 90 R N -0.095 120.392 120.500 -0.023 0.000 2.083 90 R HA -0.175 4.163 4.340 -0.004 0.000 0.237 90 R C 2.260 178.544 176.300 -0.028 0.000 1.137 90 R CA 1.869 57.953 56.100 -0.026 0.000 0.951 90 R CB -0.327 29.942 30.300 -0.052 0.000 0.851 90 R HN 0.479 nan 8.270 nan 0.000 0.434 91 L N 0.496 121.641 121.223 -0.130 0.000 2.093 91 L HA -0.132 4.206 4.340 -0.004 0.000 0.208 91 L C 2.522 179.509 176.870 0.194 0.000 1.085 91 L CA 1.462 56.286 54.840 -0.026 0.000 0.755 91 L CB -0.365 41.573 42.059 -0.203 0.000 0.904 91 L HN 0.202 nan 8.230 nan 0.000 0.435 92 K N 0.217 120.686 120.400 0.114 0.000 2.097 92 K HA -0.169 4.149 4.320 -0.004 0.000 0.206 92 K C 1.950 178.700 176.600 0.249 0.000 1.049 92 K CA 1.353 57.769 56.287 0.215 0.000 0.933 92 K CB -0.083 32.569 32.500 0.253 0.000 0.717 92 K HN 0.403 nan 8.250 nan 0.000 0.442 93 E N -0.050 120.253 120.200 0.173 0.000 2.106 93 E HA -0.207 4.140 4.350 -0.004 0.000 0.192 93 E C 1.820 178.499 176.600 0.132 0.000 0.984 93 E CA 0.903 57.382 56.400 0.131 0.000 0.806 93 E CB -0.174 29.579 29.700 0.089 0.000 0.750 93 E HN 0.318 nan 8.360 nan 0.000 0.458 94 Y N 0.284 120.601 120.300 0.027 0.000 2.224 94 Y HA -0.211 4.337 4.550 -0.004 0.000 0.289 94 Y C 1.460 177.273 175.900 -0.145 0.000 1.146 94 Y CA 1.437 59.488 58.100 -0.082 0.000 1.182 94 Y CB -0.143 38.233 38.460 -0.140 0.000 0.983 94 Y HN -0.062 nan 8.280 nan 0.000 0.524 95 F N -0.081 119.847 119.950 -0.037 0.000 2.765 95 F HA 0.254 4.779 4.527 -0.004 0.000 0.302 95 F C 1.837 177.615 175.800 -0.036 0.000 1.111 95 F CA 0.702 58.642 58.000 -0.099 0.000 1.359 95 F CB -0.049 38.940 39.000 -0.019 0.000 1.097 95 F HN 0.125 nan 8.300 nan 0.000 0.577 96 G N 0.386 109.271 108.800 0.141 0.000 2.221 96 G HA2 -0.358 3.600 3.960 -0.004 0.000 0.265 96 G HA3 -0.358 3.600 3.960 -0.004 0.000 0.265 96 G C -0.194 174.805 174.900 0.165 0.000 1.041 96 G CA -0.035 45.126 45.100 0.101 0.000 0.807 96 G HN 0.412 nan 8.290 nan 0.000 0.502 97 Y N -0.251 120.101 120.300 0.086 0.000 2.352 97 Y HA 0.598 5.146 4.550 -0.004 0.000 0.326 97 Y C -0.001 175.931 175.900 0.053 0.000 1.166 97 Y CA -0.958 57.182 58.100 0.067 0.000 1.182 97 Y CB 1.851 40.357 38.460 0.077 0.000 1.216 97 Y HN 0.214 nan 8.280 nan 0.000 0.474 98 V N 4.876 124.390 119.914 -0.667 0.000 2.443 98 V HA 0.855 4.973 4.120 -0.004 0.000 0.293 98 V C -0.166 175.481 176.094 -0.744 0.000 1.021 98 V CA -0.050 61.975 62.300 -0.458 0.000 0.848 98 V CB 0.899 32.558 31.823 -0.273 0.000 0.998 98 V HN 1.078 nan 8.190 nan 0.000 0.424 99 G N 2.803 111.405 108.800 -0.330 0.000 2.368 99 G HA2 0.512 4.469 3.960 -0.004 0.000 0.303 99 G HA3 0.512 4.469 3.960 -0.004 0.000 0.303 99 G C -0.508 174.368 174.900 -0.040 0.000 1.590 99 G CA -0.102 44.867 45.100 -0.219 0.000 0.938 99 G HN 0.996 nan 8.290 nan 0.000 0.675 100 G N -1.089 107.638 108.800 -0.122 0.000 2.477 100 G HA2 0.791 4.748 3.960 -0.004 0.000 0.304 100 G HA3 0.791 4.748 3.960 -0.004 0.000 0.304 100 G C -1.182 173.560 174.900 -0.263 0.000 1.175 100 G CA -0.729 44.337 45.100 -0.056 0.000 0.907 100 G HN 0.576 nan 8.290 nan 0.000 0.509 101 F N -0.983 119.035 119.950 0.113 0.000 2.588 101 F HA 0.420 4.944 4.527 -0.004 0.000 0.310 101 F C -0.267 175.606 175.800 0.122 0.000 1.082 101 F CA -0.850 57.222 58.000 0.119 0.000 0.929 101 F CB 2.446 41.494 39.000 0.079 0.000 1.254 101 F HN 0.376 nan 8.300 nan 0.000 0.455 102 L N 4.366 125.789 121.223 0.333 0.000 2.265 102 L HA 0.577 4.914 4.340 -0.004 0.000 0.288 102 L C -0.861 176.175 176.870 0.276 0.000 1.058 102 L CA -0.127 54.858 54.840 0.242 0.000 0.809 102 L CB 0.180 42.344 42.059 0.175 0.000 1.179 102 L HN 0.414 nan 8.230 nan 0.000 0.429 103 I N 5.371 126.108 120.570 0.279 0.000 2.339 103 I HA 0.349 4.517 4.170 -0.004 0.000 0.290 103 I C -0.286 176.004 176.117 0.288 0.000 0.994 103 I CA -0.367 61.123 61.300 0.316 0.000 1.191 103 I CB 1.073 39.331 38.000 0.431 0.000 1.343 103 I HN 0.574 nan 8.210 nan 0.000 0.458 104 Q N 5.438 125.377 119.800 0.231 0.000 2.363 104 Q HA 0.360 4.698 4.340 -0.004 0.000 0.265 104 Q C -0.666 175.445 176.000 0.185 0.000 1.032 104 Q CA -0.558 55.331 55.803 0.143 0.000 0.746 104 Q CB 2.107 30.907 28.738 0.105 0.000 1.237 104 Q HN 0.803 nan 8.270 nan 0.000 0.475 105 S N 0.938 116.755 115.700 0.194 0.000 2.608 105 S HA 0.803 5.271 4.470 -0.004 0.000 0.291 105 S C -0.264 174.370 174.600 0.057 0.000 1.146 105 S CA -0.657 57.654 58.200 0.186 0.000 1.043 105 S CB 2.157 65.540 63.200 0.305 0.000 1.037 105 S HN 0.392 nan 8.310 nan 0.000 0.520 106 S N 0.801 116.513 115.700 0.020 0.000 2.588 106 S HA 0.587 5.055 4.470 -0.004 0.000 0.269 106 S C -2.042 172.489 174.600 -0.115 0.000 1.157 106 S CA -0.850 57.326 58.200 -0.039 0.000 0.824 106 S CB 1.094 64.305 63.200 0.018 0.000 1.126 106 S HN 0.830 nan 8.310 nan 0.000 0.464 107 N N 1.817 120.377 118.700 -0.233 0.000 2.312 107 N HA 0.366 5.103 4.740 -0.004 0.000 0.296 107 N C -0.525 174.816 175.510 -0.281 0.000 1.193 107 N CA -0.630 52.146 53.050 -0.457 0.000 0.773 107 N CB 1.346 39.102 38.487 -1.218 0.000 1.435 107 N HN 0.761 nan 8.380 nan 0.000 0.484 108 N N -0.323 118.311 118.700 -0.110 0.000 2.230 108 N HA 0.042 4.780 4.740 -0.004 0.000 0.202 108 N C -0.698 174.923 175.510 0.186 0.000 1.119 108 N CA -0.061 53.037 53.050 0.079 0.000 0.851 108 N CB -0.250 38.334 38.487 0.161 0.000 0.990 108 N HN 0.372 nan 8.380 nan 0.000 0.497 109 F N -0.292 119.682 119.950 0.040 0.000 2.480 109 F HA 0.745 5.269 4.527 -0.004 0.000 0.329 109 F C -2.372 173.453 175.800 0.041 0.000 1.091 109 F CA -3.591 54.434 58.000 0.041 0.000 0.972 109 F CB 0.121 39.148 39.000 0.044 0.000 1.150 109 F HN -0.249 nan 8.300 nan 0.000 0.467 110 P HA -0.088 nan 4.420 nan 0.000 0.267 110 P C 0.232 177.613 177.300 0.135 0.000 1.201 110 P CA 0.264 63.439 63.100 0.125 0.000 0.775 110 P CB 0.876 32.653 31.700 0.127 0.000 0.854 111 H N 1.871 120.961 119.070 0.033 0.000 2.403 111 H HA -0.078 4.475 4.556 -0.004 0.000 0.298 111 H C 1.865 177.231 175.328 0.063 0.000 1.059 111 H CA 2.138 58.208 56.048 0.037 0.000 1.363 111 H CB -0.253 29.518 29.762 0.015 0.000 1.410 111 H HN 0.477 nan 8.280 nan 0.000 0.528 112 S N 0.268 116.114 115.700 0.243 0.000 2.419 112 S HA -0.174 4.293 4.470 -0.004 0.000 0.235 112 S C 2.397 177.079 174.600 0.137 0.000 1.019 112 S CA 1.335 59.635 58.200 0.167 0.000 0.982 112 S CB -0.626 62.636 63.200 0.103 0.000 0.789 112 S HN 0.542 nan 8.310 nan 0.000 0.490 113 S N 1.463 117.245 115.700 0.136 0.000 2.399 113 S HA 0.219 4.687 4.470 -0.004 0.000 0.231 113 S C 1.809 176.471 174.600 0.104 0.000 1.022 113 S CA 0.739 59.007 58.200 0.112 0.000 0.983 113 S CB -1.495 61.786 63.200 0.136 0.000 0.803 113 S HN 1.710 nan 8.310 nan 0.000 0.480 114 G N 1.200 110.070 108.800 0.116 0.000 2.198 114 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.257 114 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.257 114 G C -0.178 174.780 174.900 0.096 0.000 1.042 114 G CA 0.301 45.455 45.100 0.089 0.000 0.791 114 G HN 0.575 nan 8.290 nan 0.000 0.502 115 L N 0.095 121.410 121.223 0.153 0.000 2.350 115 L HA 0.639 4.977 4.340 -0.004 0.000 0.275 115 L C 1.250 178.234 176.870 0.190 0.000 1.099 115 L CA -0.426 54.510 54.840 0.161 0.000 0.808 115 L CB 1.262 43.386 42.059 0.108 0.000 1.149 115 L HN 0.351 nan 8.230 nan 0.000 0.442 116 A N 1.600 124.499 122.820 0.132 0.000 2.491 116 A HA 0.240 4.558 4.320 -0.004 0.000 0.261 116 A C 0.956 178.661 177.584 0.202 0.000 1.101 116 A CA 0.210 52.320 52.037 0.122 0.000 0.772 116 A CB 0.149 19.195 19.000 0.078 0.000 1.043 116 A HN 0.880 nan 8.150 nan 0.000 0.501 117 S N 1.545 117.372 115.700 0.211 0.000 2.523 117 S HA -0.001 4.467 4.470 -0.004 0.000 0.217 117 S C 1.764 176.464 174.600 0.168 0.000 0.996 117 S CA 0.771 59.127 58.200 0.258 0.000 0.921 117 S CB -0.126 63.140 63.200 0.109 0.000 0.829 117 S HN 0.739 nan 8.310 nan 0.000 0.495 118 S N 2.435 118.232 115.700 0.161 0.000 2.359 118 S HA -0.101 4.367 4.470 -0.004 0.000 0.222 118 S C 2.251 177.055 174.600 0.339 0.000 1.038 118 S CA 1.641 59.998 58.200 0.261 0.000 1.051 118 S CB -1.048 62.279 63.200 0.211 0.000 0.944 118 S HN 0.832 nan 8.310 nan 0.000 0.433 119 A N 1.229 124.172 122.820 0.204 0.000 1.869 119 A HA -0.166 4.152 4.320 -0.004 0.000 0.218 119 A C 2.472 180.143 177.584 0.144 0.000 1.203 119 A CA 2.975 55.104 52.037 0.154 0.000 0.638 119 A CB -1.435 17.620 19.000 0.091 0.000 0.831 119 A HN 0.848 nan 8.150 nan 0.000 0.450 120 S N -0.850 114.920 115.700 0.118 0.000 2.406 120 S HA -0.084 4.383 4.470 -0.004 0.000 0.228 120 S C 2.013 176.668 174.600 0.091 0.000 1.020 120 S CA 1.408 59.649 58.200 0.068 0.000 0.965 120 S CB -0.576 62.684 63.200 0.100 0.000 0.798 120 S HN 0.459 nan 8.310 nan 0.000 0.488 121 S N 1.632 117.416 115.700 0.140 0.000 2.348 121 S HA 0.053 4.521 4.470 -0.004 0.000 0.221 121 S C 1.427 176.163 174.600 0.226 0.000 1.033 121 S CA 1.401 59.670 58.200 0.114 0.000 1.010 121 S CB -0.638 62.507 63.200 -0.092 0.000 0.891 121 S HN 0.561 nan 8.310 nan 0.000 0.442 122 F N 1.860 121.950 119.950 0.232 0.000 2.171 122 F HA -0.053 4.472 4.527 -0.003 0.000 0.300 122 F C 2.527 178.354 175.800 0.046 0.000 1.090 122 F CA 0.783 58.850 58.000 0.111 0.000 1.293 122 F CB -0.690 38.269 39.000 -0.068 0.000 1.013 122 F HN 0.175 nan 8.300 nan 0.000 0.486 123 A N 0.013 122.942 122.820 0.181 0.000 1.877 123 A HA -0.089 4.229 4.320 -0.004 0.000 0.216 123 A C 2.422 179.985 177.584 -0.034 0.000 1.186 123 A CA 1.750 53.802 52.037 0.025 0.000 0.620 123 A CB -1.312 17.475 19.000 -0.354 0.000 0.822 123 A HN 0.303 nan 8.150 nan 0.000 0.443 124 A N -0.438 122.351 122.820 -0.052 0.000 1.877 124 A HA -0.059 4.258 4.320 -0.004 0.000 0.216 124 A C 2.141 179.690 177.584 -0.058 0.000 1.186 124 A CA 1.810 53.797 52.037 -0.084 0.000 0.620 124 A CB -0.684 18.270 19.000 -0.076 0.000 0.822 124 A HN 0.748 nan 8.150 nan 0.000 0.443 125 L N -0.089 121.116 121.223 -0.031 0.000 2.046 125 L HA -0.123 4.214 4.340 -0.004 0.000 0.208 125 L C 2.413 179.236 176.870 -0.078 0.000 1.077 125 L CA 2.881 57.637 54.840 -0.141 0.000 0.747 125 L CB -1.242 40.556 42.059 -0.435 0.000 0.896 125 L HN 0.381 nan 8.230 nan 0.000 0.432 126 T N -0.218 114.388 114.554 0.087 0.000 2.684 126 T HA -0.210 4.137 4.350 -0.004 0.000 0.267 126 T C 1.860 176.593 174.700 0.055 0.000 1.036 126 T CA 1.967 64.150 62.100 0.139 0.000 1.148 126 T CB -0.168 68.904 68.868 0.340 0.000 0.863 126 T HN 0.375 nan 8.240 nan 0.000 0.436 127 K N 0.216 120.665 120.400 0.081 0.000 2.026 127 K HA -0.058 4.260 4.320 -0.004 0.000 0.208 127 K C 2.701 179.262 176.600 -0.064 0.000 1.048 127 K CA 1.240 57.547 56.287 0.034 0.000 0.929 127 K CB -0.587 31.913 32.500 0.001 0.000 0.713 127 K HN 0.309 nan 8.250 nan 0.000 0.439 128 C N 0.862 120.097 119.300 -0.109 0.000 2.446 128 C HA -0.021 4.437 4.460 -0.004 0.000 0.277 128 C C 2.881 177.699 174.990 -0.288 0.000 1.275 128 C CA 1.084 60.016 59.018 -0.143 0.000 1.727 128 C CB -0.882 26.784 27.740 -0.124 0.000 2.010 128 C HN 0.540 nan 8.230 nan 0.000 0.486 129 A N -0.311 122.305 122.820 -0.339 0.000 1.930 129 A HA -0.093 4.225 4.320 -0.004 0.000 0.217 129 A C 2.356 179.606 177.584 -0.556 0.000 1.175 129 A CA 2.208 53.929 52.037 -0.528 0.000 0.627 129 A CB -0.890 17.845 19.000 -0.442 0.000 0.815 129 A HN 0.615 nan 8.150 nan 0.000 0.443 130 S N -0.190 115.323 115.700 -0.313 0.000 2.368 130 S HA -0.119 4.348 4.470 -0.004 0.000 0.225 130 S C 1.813 176.209 174.600 -0.339 0.000 1.030 130 S CA 1.505 59.575 58.200 -0.218 0.000 0.999 130 S CB -0.453 62.761 63.200 0.023 0.000 0.844 130 S HN 0.556 nan 8.310 nan 0.000 0.459 131 I N 1.469 121.871 120.570 -0.280 0.000 2.133 131 I HA -0.194 3.973 4.170 -0.004 0.000 0.238 131 I C 2.769 178.591 176.117 -0.492 0.000 1.074 131 I CA 1.098 62.257 61.300 -0.236 0.000 1.342 131 I CB -0.662 37.290 38.000 -0.079 0.000 1.053 131 I HN 0.260 nan 8.210 nan 0.000 0.404 132 A N 1.190 123.482 122.820 -0.880 0.000 1.873 132 A HA -0.216 4.102 4.320 -0.004 0.000 0.218 132 A C 2.290 179.145 177.584 -1.215 0.000 1.193 132 A CA 1.773 52.761 52.037 -1.748 0.000 0.629 132 A CB -1.110 16.693 19.000 -1.995 0.000 0.826 132 A HN 0.422 nan 8.150 nan 0.000 0.447 133 L N -0.772 119.778 121.223 -1.122 0.000 2.201 133 L HA -0.122 4.216 4.340 -0.004 0.000 0.212 133 L C 2.868 179.191 176.870 -0.912 0.000 1.105 133 L CA 1.251 55.405 54.840 -1.143 0.000 0.775 133 L CB -0.432 40.702 42.059 -1.541 0.000 0.913 133 L HN 0.525 nan 8.230 nan 0.000 0.440 134 S N 0.132 115.378 115.700 -0.756 0.000 2.355 134 S HA -0.193 4.275 4.470 -0.004 0.000 0.222 134 S C 1.833 176.357 174.600 -0.127 0.000 1.031 134 S CA 1.482 59.537 58.200 -0.241 0.000 0.993 134 S CB -0.043 63.105 63.200 -0.088 0.000 0.859 134 S HN 0.471 nan 8.310 nan 0.000 0.453 135 E N 0.421 120.530 120.200 -0.151 0.000 2.152 135 E HA -0.022 4.326 4.350 -0.004 0.000 0.192 135 E C 2.100 178.700 176.600 0.000 0.000 0.983 135 E CA 0.885 57.277 56.400 -0.014 0.000 0.818 135 E CB -0.179 29.587 29.700 0.111 0.000 0.758 135 E HN 0.467 nan 8.360 nan 0.000 0.467 136 L N 0.632 121.791 121.223 -0.107 0.000 2.156 136 L HA -0.086 4.252 4.340 -0.004 0.000 0.208 136 L C 2.533 179.435 176.870 0.054 0.000 1.095 136 L CA 1.444 56.269 54.840 -0.025 0.000 0.770 136 L CB -0.184 41.753 42.059 -0.202 0.000 0.914 136 L HN 0.269 nan 8.230 nan 0.000 0.439 137 T N -5.097 109.469 114.554 0.020 0.000 3.040 137 T HA 0.065 4.413 4.350 -0.004 0.000 0.250 137 T C 0.884 175.634 174.700 0.082 0.000 1.058 137 T CA -0.233 61.927 62.100 0.100 0.000 0.988 137 T CB 0.343 69.305 68.868 0.155 0.000 0.993 137 T HN 0.290 nan 8.240 nan 0.000 0.519 138 Q N 0.385 120.220 119.800 0.059 0.000 2.503 138 Q HA -0.126 4.212 4.340 -0.004 0.000 0.267 138 Q C -0.696 175.343 176.000 0.065 0.000 1.030 138 Q CA 0.499 56.335 55.803 0.056 0.000 1.041 138 Q CB -0.730 28.039 28.738 0.051 0.000 1.406 138 Q HN 0.481 nan 8.270 nan 0.000 0.524 139 K N 0.911 121.370 120.400 0.099 0.000 2.106 139 K HA 0.507 4.825 4.320 -0.004 0.000 0.246 139 K C -2.130 174.543 176.600 0.121 0.000 0.987 139 K CA -1.776 54.579 56.287 0.113 0.000 0.904 139 K CB 0.501 33.114 32.500 0.187 0.000 1.071 139 K HN -0.039 nan 8.250 nan 0.000 0.453 140 P HA 0.097 nan 4.420 nan 0.000 0.274 140 P C -0.330 177.052 177.300 0.136 0.000 1.231 140 P CA -0.627 62.522 63.100 0.080 0.000 0.790 140 P CB 0.607 32.332 31.700 0.042 0.000 0.951 141 L N 4.865 126.157 121.223 0.115 0.000 2.416 141 L HA 0.329 4.666 4.340 -0.004 0.000 0.272 141 L C -2.236 174.704 176.870 0.117 0.000 1.161 141 L CA -1.611 53.314 54.840 0.141 0.000 0.845 141 L CB -0.565 41.542 42.059 0.080 0.000 1.119 141 L HN 0.278 nan 8.230 nan 0.000 0.464 142 P HA 0.208 nan 4.420 nan 0.000 0.271 142 P C -0.857 176.458 177.300 0.025 0.000 1.218 142 P CA -0.400 62.743 63.100 0.072 0.000 0.780 142 P CB 0.628 32.368 31.700 0.066 0.000 0.901 143 S N 2.200 117.900 115.700 -0.001 0.000 2.598 143 S HA 0.065 4.533 4.470 -0.004 0.000 0.256 143 S C 1.454 176.026 174.600 -0.048 0.000 1.350 143 S CA -0.411 57.782 58.200 -0.011 0.000 0.984 143 S CB -0.003 63.193 63.200 -0.008 0.000 0.930 143 S HN 0.220 nan 8.310 nan 0.000 0.577 144 I N 1.223 121.770 120.570 -0.039 0.000 2.179 144 I HA -0.147 4.020 4.170 -0.004 0.000 0.242 144 I C 1.969 177.976 176.117 -0.185 0.000 1.088 144 I CA 1.487 62.734 61.300 -0.088 0.000 1.357 144 I CB -1.816 36.146 38.000 -0.064 0.000 1.051 144 I HN 0.628 nan 8.210 nan 0.000 0.409 145 D N 0.840 121.202 120.400 -0.064 0.000 2.144 145 D HA -0.172 4.466 4.640 -0.004 0.000 0.199 145 D C 2.145 178.349 176.300 -0.160 0.000 0.984 145 D CA 1.067 55.043 54.000 -0.041 0.000 0.834 145 D CB -0.170 40.643 40.800 0.023 0.000 0.955 145 D HN 0.479 nan 8.370 nan 0.000 0.465 146 E N 0.357 120.463 120.200 -0.156 0.000 2.106 146 E HA -0.134 4.214 4.350 -0.004 0.000 0.192 146 E C 2.113 178.526 176.600 -0.312 0.000 0.984 146 E CA 0.537 56.821 56.400 -0.193 0.000 0.806 146 E CB -0.046 29.580 29.700 -0.124 0.000 0.750 146 E HN 0.372 nan 8.360 nan 0.000 0.458 147 Q N 0.249 119.833 119.800 -0.359 0.000 2.119 147 Q HA -0.106 4.231 4.340 -0.004 0.000 0.201 147 Q C 2.223 177.699 176.000 -0.873 0.000 0.972 147 Q CA 1.182 56.693 55.803 -0.488 0.000 0.847 147 Q CB -0.084 28.432 28.738 -0.371 0.000 0.903 147 Q HN 0.223 nan 8.270 nan 0.000 0.433 148 A N 1.586 123.736 122.820 -1.117 0.000 1.902 148 A HA -0.272 4.045 4.320 -0.004 0.000 0.217 148 A C 2.086 179.351 177.584 -0.531 0.000 1.181 148 A CA 1.700 53.075 52.037 -1.103 0.000 0.623 148 A CB -0.695 17.942 19.000 -0.604 0.000 0.818 148 A HN 0.538 nan 8.150 nan 0.000 0.443 149 Q N -0.208 119.361 119.800 -0.385 0.000 2.096 149 Q HA -0.147 4.191 4.340 -0.004 0.000 0.204 149 Q C 1.993 177.849 176.000 -0.239 0.000 0.982 149 Q CA 1.785 57.428 55.803 -0.267 0.000 0.850 149 Q CB -0.545 28.072 28.738 -0.202 0.000 0.901 149 Q HN 0.584 nan 8.270 nan 0.000 0.422 150 L N 0.837 121.892 121.223 -0.280 0.000 2.005 150 L HA -0.145 4.192 4.340 -0.004 0.000 0.207 150 L C 2.874 179.742 176.870 -0.004 0.000 1.072 150 L CA 1.332 56.049 54.840 -0.205 0.000 0.744 150 L CB -0.610 41.260 42.059 -0.316 0.000 0.895 150 L HN 0.316 nan 8.230 nan 0.000 0.433 151 S N -0.155 115.519 115.700 -0.043 0.000 2.400 151 S HA -0.251 4.217 4.470 -0.004 0.000 0.232 151 S C 2.101 176.645 174.600 -0.094 0.000 1.025 151 S CA 1.607 59.843 58.200 0.060 0.000 0.993 151 S CB -0.208 63.093 63.200 0.170 0.000 0.808 151 S HN 0.328 nan 8.310 nan 0.000 0.478 152 R N 1.309 121.708 120.500 -0.169 0.000 2.139 152 R HA -0.022 4.316 4.340 -0.004 0.000 0.243 152 R C 1.864 178.083 176.300 -0.134 0.000 1.145 152 R CA 1.745 57.709 56.100 -0.228 0.000 0.976 152 R CB -0.916 29.212 30.300 -0.287 0.000 0.866 152 R HN 0.513 nan 8.270 nan 0.000 0.449 153 L N -0.832 120.354 121.223 -0.062 0.000 2.376 153 L HA 0.113 4.450 4.340 -0.004 0.000 0.219 153 L C 2.254 179.104 176.870 -0.034 0.000 1.133 153 L CA 1.078 55.915 54.840 -0.005 0.000 0.816 153 L CB -0.386 41.703 42.059 0.050 0.000 0.933 153 L HN 0.500 nan 8.230 nan 0.000 0.449 154 G N -1.672 107.011 108.800 -0.195 0.000 2.608 154 G HA2 -0.011 3.947 3.960 -0.004 0.000 0.210 154 G HA3 -0.011 3.947 3.960 -0.004 0.000 0.210 154 G C 0.489 174.869 174.900 -0.867 0.000 1.139 154 G CA 0.496 45.334 45.100 -0.436 0.000 0.812 154 G HN 0.224 nan 8.290 nan 0.000 0.529 155 S N -0.772 114.510 115.700 -0.697 0.000 2.706 155 S HA 0.499 4.967 4.470 -0.004 0.000 0.270 155 S C 1.226 175.704 174.600 -0.203 0.000 1.163 155 S CA 0.441 58.321 58.200 -0.533 0.000 1.042 155 S CB 1.014 63.781 63.200 -0.722 0.000 1.079 155 S HN 0.358 nan 8.310 nan 0.000 0.474 156 G N 3.064 111.862 108.800 -0.003 0.000 2.491 156 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.218 156 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.218 156 G C 1.445 176.289 174.900 -0.094 0.000 1.180 156 G CA 1.420 46.549 45.100 0.047 0.000 0.774 156 G HN 0.800 nan 8.290 nan 0.000 0.562 157 S N 1.057 116.845 115.700 0.147 0.000 2.400 157 S HA -0.197 4.270 4.470 -0.004 0.000 0.232 157 S C 2.689 177.296 174.600 0.011 0.000 1.025 157 S CA 1.748 60.033 58.200 0.142 0.000 0.993 157 S CB -0.406 62.912 63.200 0.197 0.000 0.808 157 S HN 0.720 nan 8.310 nan 0.000 0.478 158 S N 1.675 117.365 115.700 -0.016 0.000 2.419 158 S HA -0.181 4.287 4.470 -0.004 0.000 0.233 158 S C 2.235 176.884 174.600 0.082 0.000 1.016 158 S CA 1.169 59.389 58.200 0.034 0.000 0.974 158 S CB -1.354 61.902 63.200 0.093 0.000 0.786 158 S HN 0.823 nan 8.310 nan 0.000 0.492 159 C N 1.421 120.662 119.300 -0.098 0.000 2.419 159 C HA 0.200 4.658 4.460 -0.004 0.000 0.283 159 C C 2.573 177.617 174.990 0.090 0.000 1.373 159 C CA 0.305 59.268 59.018 -0.091 0.000 1.781 159 C CB -1.512 25.888 27.740 -0.567 0.000 1.886 159 C HN 0.540 nan 8.230 nan 0.000 0.520 160 R N 0.976 121.482 120.500 0.009 0.000 2.276 160 R HA 0.037 4.375 4.340 -0.004 0.000 0.203 160 R C 2.162 178.542 176.300 0.133 0.000 1.017 160 R CA 1.013 57.189 56.100 0.127 0.000 1.010 160 R CB -0.176 30.183 30.300 0.099 0.000 0.900 160 R HN 0.552 nan 8.270 nan 0.000 0.469 161 S N 0.164 115.883 115.700 0.032 0.000 2.561 161 S HA 0.034 4.502 4.470 -0.004 0.000 0.225 161 S C 0.755 175.156 174.600 -0.333 0.000 0.977 161 S CA 0.516 58.623 58.200 -0.156 0.000 0.926 161 S CB 0.009 63.068 63.200 -0.235 0.000 0.769 161 S HN 0.206 nan 8.310 nan 0.000 0.533 162 F N 0.600 120.408 119.950 -0.237 0.000 2.797 162 F HA 0.273 4.798 4.527 -0.004 0.000 0.302 162 F C -0.017 175.266 175.800 -0.862 0.000 1.130 162 F CA -0.023 57.653 58.000 -0.541 0.000 1.387 162 F CB 0.044 38.626 39.000 -0.697 0.000 1.107 162 F HN 0.123 nan 8.300 nan 0.000 0.577 163 Y N -0.626 119.695 120.300 0.036 0.000 2.581 163 Y HA 0.739 5.287 4.550 -0.003 0.000 0.345 163 Y C -0.152 175.716 175.900 -0.053 0.000 1.036 163 Y CA -1.836 56.272 58.100 0.013 0.000 1.042 163 Y CB 1.537 40.020 38.460 0.038 0.000 1.289 163 Y HN -0.226 nan 8.280 nan 0.000 0.471 164 A N 1.214 124.093 122.820 0.098 0.000 2.608 164 A HA 0.610 4.928 4.320 -0.004 0.000 0.292 164 A C -2.463 175.140 177.584 0.032 0.000 1.066 164 A CA -1.197 50.820 52.037 -0.034 0.000 0.676 164 A CB 1.007 19.935 19.000 -0.119 0.000 1.277 164 A HN 0.525 nan 8.150 nan 0.000 0.413 165 P HA 0.113 nan 4.420 nan 0.000 0.240 165 P C -0.476 176.562 177.300 -0.437 0.000 1.190 165 P CA 0.752 63.704 63.100 -0.247 0.000 0.781 165 P CB 0.148 31.781 31.700 -0.112 0.000 0.931 166 W N 0.431 121.763 121.300 0.053 0.000 2.819 166 W HA 0.634 5.292 4.660 -0.004 0.000 0.337 166 W C -0.832 175.708 176.519 0.036 0.000 1.077 166 W CA -0.729 56.651 57.345 0.059 0.000 1.226 166 W CB 1.812 31.288 29.460 0.027 0.000 1.419 166 W HN -0.176 nan 8.180 nan 0.000 0.502 167 A N 3.064 126.050 122.820 0.277 0.000 2.356 167 A HA 0.808 5.126 4.320 -0.004 0.000 0.310 167 A C -2.069 175.602 177.584 0.146 0.000 1.075 167 A CA -0.713 51.422 52.037 0.164 0.000 0.746 167 A CB 1.209 20.316 19.000 0.177 0.000 1.221 167 A HN 0.664 nan 8.150 nan 0.000 0.443 168 L N 2.664 123.922 121.223 0.059 0.000 2.325 168 L HA 0.777 5.115 4.340 -0.004 0.000 0.281 168 L C -1.501 175.437 176.870 0.113 0.000 1.004 168 L CA -0.318 54.569 54.840 0.078 0.000 0.823 168 L CB 1.303 43.373 42.059 0.019 0.000 1.236 168 L HN 0.751 nan 8.230 nan 0.000 0.415 169 W N 5.934 127.197 121.300 -0.062 0.000 2.361 169 W HA 0.706 5.365 4.660 -0.002 0.000 0.314 169 W C -1.312 175.163 176.519 -0.073 0.000 1.041 169 W CA -0.776 56.517 57.345 -0.087 0.000 1.241 169 W CB 1.529 30.933 29.460 -0.095 0.000 1.279 169 W HN 0.568 nan 8.180 nan 0.000 0.436 170 T N 5.237 119.888 114.554 0.162 0.000 2.928 170 T HA 0.570 4.918 4.350 -0.004 0.000 0.296 170 T C 0.482 175.190 174.700 0.013 0.000 1.000 170 T CA 0.470 62.552 62.100 -0.030 0.000 0.989 170 T CB 1.268 70.127 68.868 -0.014 0.000 1.005 170 T HN 0.960 nan 8.240 nan 0.000 0.442 171 G N 4.213 112.960 108.800 -0.087 0.000 2.583 171 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.292 171 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.292 171 G C 0.262 175.240 174.900 0.130 0.000 1.203 171 G CA 0.749 45.842 45.100 -0.012 0.000 0.987 171 G HN 0.926 nan 8.290 nan 0.000 0.554 172 D N 0.402 120.878 120.400 0.127 0.000 2.388 172 D HA 0.339 4.977 4.640 -0.004 0.000 0.221 172 D C 0.595 176.962 176.300 0.112 0.000 1.133 172 D CA 0.512 54.608 54.000 0.159 0.000 0.831 172 D CB 0.359 41.205 40.800 0.076 0.000 0.962 172 D HN 0.600 nan 8.370 nan 0.000 0.502 173 K N 0.629 121.110 120.400 0.135 0.000 2.324 173 K HA 0.546 4.864 4.320 -0.004 0.000 0.253 173 K C -1.612 175.020 176.600 0.053 0.000 0.932 173 K CA -0.884 55.431 56.287 0.047 0.000 0.799 173 K CB 2.052 34.560 32.500 0.013 0.000 1.154 173 K HN -0.087 nan 8.250 nan 0.000 0.425 174 V N 2.197 122.041 119.914 -0.117 0.000 2.656 174 V HA 0.526 4.643 4.120 -0.004 0.000 0.307 174 V C -0.799 174.909 176.094 -0.643 0.000 1.051 174 V CA -0.646 61.496 62.300 -0.264 0.000 0.893 174 V CB 1.923 33.568 31.823 -0.296 0.000 0.999 174 V HN 0.890 nan 8.190 nan 0.000 0.426 175 S N 1.457 116.748 115.700 -0.683 0.000 2.596 175 S HA 0.806 5.274 4.470 -0.004 0.000 0.270 175 S C -0.406 173.895 174.600 -0.499 0.000 1.155 175 S CA -0.352 57.367 58.200 -0.803 0.000 0.827 175 S CB 1.925 64.933 63.200 -0.320 0.000 1.130 175 S HN 1.153 nan 8.310 nan 0.000 0.467 176 A N 1.467 124.140 122.820 -0.245 0.000 2.366 176 A HA 0.688 5.006 4.320 -0.004 0.000 0.272 176 A C -0.405 177.195 177.584 0.027 0.000 1.135 176 A CA -0.269 51.791 52.037 0.038 0.000 0.804 176 A CB -0.144 18.959 19.000 0.173 0.000 1.064 176 A HN 0.787 nan 8.150 nan 0.000 0.499 177 I N 1.730 122.345 120.570 0.075 0.000 2.404 177 I HA 0.288 4.455 4.170 -0.004 0.000 0.293 177 I C -0.783 175.365 176.117 0.052 0.000 0.992 177 I CA -0.732 60.583 61.300 0.025 0.000 1.149 177 I CB 1.566 39.546 38.000 -0.033 0.000 1.315 177 I HN 0.702 nan 8.210 nan 0.000 0.446 178 D N 8.123 128.533 120.400 0.017 0.000 2.416 178 D HA 0.288 4.926 4.640 -0.004 0.000 0.240 178 D C -0.858 175.412 176.300 -0.049 0.000 1.250 178 D CA 0.130 54.149 54.000 0.031 0.000 0.967 178 D CB 0.213 41.031 40.800 0.030 0.000 1.059 178 D HN 0.367 nan 8.370 nan 0.000 0.512 179 L N 4.467 125.628 121.223 -0.103 0.000 2.334 179 L HA 0.396 4.733 4.340 -0.004 0.000 0.272 179 L C -1.219 175.615 176.870 -0.060 0.000 1.020 179 L CA -2.235 52.435 54.840 -0.283 0.000 0.812 179 L CB 1.642 43.098 42.059 -1.006 0.000 1.264 179 L HN 0.217 nan 8.230 nan 0.000 0.439 180 P HA -0.162 nan 4.420 nan 0.000 0.218 180 P C -0.870 176.304 177.300 -0.209 0.000 1.146 180 P CA 1.393 64.382 63.100 -0.185 0.000 0.813 180 P CB 0.042 31.524 31.700 -0.363 0.000 0.778 181 Y N -0.534 119.989 120.300 0.372 0.000 2.387 181 Y HA 0.516 5.064 4.550 -0.004 0.000 0.336 181 Y C 0.851 177.107 175.900 0.593 0.000 1.067 181 Y CA -0.514 57.856 58.100 0.449 0.000 1.114 181 Y CB 1.491 40.291 38.460 0.568 0.000 1.208 181 Y HN -0.304 nan 8.280 nan 0.000 0.458 182 K N 0.536 121.261 120.400 0.540 0.000 2.533 182 K HA 0.294 4.612 4.320 -0.004 0.000 0.272 182 K C -1.573 175.215 176.600 0.314 0.000 0.985 182 K CA -1.165 55.386 56.287 0.440 0.000 0.876 182 K CB 1.844 34.536 32.500 0.319 0.000 1.452 182 K HN 0.521 nan 8.250 nan 0.000 0.439 183 D N 1.501 122.078 120.400 0.295 0.000 2.737 183 D HA -0.180 4.457 4.640 -0.004 0.000 0.238 183 D C -0.655 175.764 176.300 0.198 0.000 1.157 183 D CA 0.923 55.056 54.000 0.223 0.000 0.694 183 D CB -0.992 39.900 40.800 0.153 0.000 1.021 183 D HN 0.324 nan 8.370 nan 0.000 0.420 184 L N -0.061 121.282 121.223 0.199 0.000 2.418 184 L HA 0.360 4.697 4.340 -0.004 0.000 0.265 184 L C 0.831 177.801 176.870 0.168 0.000 1.143 184 L CA -0.914 53.984 54.840 0.096 0.000 0.809 184 L CB 0.609 42.567 42.059 -0.168 0.000 1.124 184 L HN 0.071 nan 8.230 nan 0.000 0.456 185 L N 1.948 123.286 121.223 0.192 0.000 2.265 185 L HA 0.303 4.640 4.340 -0.004 0.000 0.288 185 L C -0.496 176.559 176.870 0.309 0.000 1.058 185 L CA 0.075 55.048 54.840 0.221 0.000 0.809 185 L CB 0.582 42.749 42.059 0.180 0.000 1.179 185 L HN 0.457 nan 8.230 nan 0.000 0.429 186 H N 3.938 123.109 119.070 0.168 0.000 2.551 186 H HA 0.569 5.122 4.556 -0.004 0.000 0.321 186 H C -1.271 174.136 175.328 0.132 0.000 1.028 186 H CA -0.307 55.835 56.048 0.157 0.000 1.215 186 H CB 0.858 30.717 29.762 0.162 0.000 1.414 186 H HN 0.739 nan 8.280 nan 0.000 0.480 187 Q N 3.540 123.231 119.800 -0.182 0.000 2.377 187 Q HA 0.586 4.924 4.340 -0.004 0.000 0.271 187 Q C -1.204 174.581 176.000 -0.359 0.000 1.077 187 Q CA -1.422 54.235 55.803 -0.244 0.000 0.820 187 Q CB 3.318 32.068 28.738 0.019 0.000 1.347 187 Q HN 0.412 nan 8.270 nan 0.000 0.444 188 V N 2.829 122.533 119.914 -0.350 0.000 2.444 188 V HA 0.411 4.528 4.120 -0.004 0.000 0.294 188 V C -0.426 175.548 176.094 -0.199 0.000 1.022 188 V CA -0.620 61.458 62.300 -0.369 0.000 0.850 188 V CB 1.467 33.026 31.823 -0.439 0.000 0.992 188 V HN 0.682 nan 8.190 nan 0.000 0.426 189 I N 5.024 125.490 120.570 -0.174 0.000 2.308 189 I HA 0.200 4.368 4.170 -0.004 0.000 0.293 189 I C -0.020 176.062 176.117 -0.058 0.000 1.078 189 I CA -0.300 60.949 61.300 -0.085 0.000 1.292 189 I CB 1.247 39.165 38.000 -0.137 0.000 1.423 189 I HN 0.335 nan 8.210 nan 0.000 0.493 190 V N 8.283 128.200 119.914 0.006 0.000 2.405 190 V HA 0.194 4.312 4.120 -0.004 0.000 0.264 190 V C 0.389 176.544 176.094 0.101 0.000 1.048 190 V CA 0.015 62.335 62.300 0.034 0.000 0.966 190 V CB 0.353 32.202 31.823 0.043 0.000 1.015 190 V HN 0.473 nan 8.190 nan 0.000 0.477 191 I N 4.164 124.791 120.570 0.095 0.000 2.328 191 I HA 0.252 4.420 4.170 -0.004 0.000 0.287 191 I C 0.688 176.870 176.117 0.108 0.000 1.012 191 I CA -0.143 61.238 61.300 0.135 0.000 1.195 191 I CB 1.544 39.627 38.000 0.140 0.000 1.350 191 I HN 0.547 nan 8.210 nan 0.000 0.464 192 S N 3.882 119.642 115.700 0.100 0.000 2.573 192 S HA 0.007 4.474 4.470 -0.004 0.000 0.297 192 S C 0.459 175.117 174.600 0.095 0.000 1.280 192 S CA -0.187 58.065 58.200 0.087 0.000 1.061 192 S CB 0.309 63.551 63.200 0.070 0.000 0.812 192 S HN 0.620 nan 8.310 nan 0.000 0.500 193 S N 2.384 118.142 115.700 0.097 0.000 2.593 193 S HA 0.154 4.621 4.470 -0.004 0.000 0.269 193 S C 0.324 174.980 174.600 0.093 0.000 1.334 193 S CA -0.613 57.654 58.200 0.110 0.000 1.015 193 S CB 0.467 63.733 63.200 0.111 0.000 0.912 193 S HN 0.626 nan 8.310 nan 0.000 0.541 194 Q N 0.939 120.798 119.800 0.098 0.000 2.227 194 Q HA 0.306 4.644 4.340 -0.004 0.000 0.245 194 Q C -0.055 175.981 176.000 0.061 0.000 0.926 194 Q CA -0.521 55.326 55.803 0.073 0.000 0.895 194 Q CB 0.935 29.715 28.738 0.070 0.000 1.230 194 Q HN 0.644 nan 8.270 nan 0.000 0.450 195 E N 1.315 121.541 120.200 0.045 0.000 2.436 195 E HA -0.127 4.221 4.350 -0.004 0.000 0.262 195 E C -0.416 176.200 176.600 0.028 0.000 1.063 195 E CA 0.043 56.464 56.400 0.035 0.000 0.944 195 E CB 0.364 30.079 29.700 0.026 0.000 0.950 195 E HN 0.503 nan 8.360 nan 0.000 0.444 196 K N 1.662 122.074 120.400 0.021 0.000 3.117 196 K HA -0.261 4.056 4.320 -0.004 0.000 0.269 196 K C -1.042 175.555 176.600 -0.005 0.000 1.098 196 K CA 1.323 57.611 56.287 0.003 0.000 0.785 196 K CB -1.646 30.849 32.500 -0.008 0.000 1.242 196 K HN 0.591 nan 8.250 nan 0.000 0.491 197 E N 1.153 121.369 120.200 0.027 0.000 2.324 197 E HA 0.121 4.469 4.350 -0.004 0.000 0.271 197 E C 0.186 176.800 176.600 0.024 0.000 1.028 197 E CA -0.606 55.827 56.400 0.055 0.000 0.890 197 E CB 0.477 30.253 29.700 0.128 0.000 1.004 197 E HN 0.266 nan 8.360 nan 0.000 0.431 198 I N 6.824 127.373 120.570 -0.035 0.000 2.587 198 I HA 0.099 4.267 4.170 -0.004 0.000 0.284 198 I C -1.925 174.205 176.117 0.021 0.000 1.134 198 I CA -2.017 59.206 61.300 -0.128 0.000 1.410 198 I CB -0.120 37.593 38.000 -0.478 0.000 1.392 198 I HN 0.464 nan 8.210 nan 0.000 0.545 199 P HA 0.066 nan 4.420 nan 0.000 0.269 199 P C 1.034 178.275 177.300 -0.098 0.000 1.209 199 P CA 0.022 63.098 63.100 -0.039 0.000 0.776 199 P CB 0.728 32.404 31.700 -0.040 0.000 0.876 200 S N 2.372 117.981 115.700 -0.152 0.000 2.372 200 S HA -0.283 4.185 4.470 -0.004 0.000 0.227 200 S C 1.989 176.286 174.600 -0.505 0.000 1.044 200 S CA 1.870 59.879 58.200 -0.318 0.000 1.050 200 S CB -0.511 62.539 63.200 -0.250 0.000 0.901 200 S HN 0.382 nan 8.310 nan 0.000 0.447 201 R N 0.671 121.008 120.500 -0.272 0.000 2.096 201 R HA -0.040 4.297 4.340 -0.004 0.000 0.240 201 R C 2.077 178.321 176.300 -0.094 0.000 1.139 201 R CA 2.277 58.284 56.100 -0.155 0.000 0.952 201 R CB -1.166 29.105 30.300 -0.048 0.000 0.854 201 R HN 0.374 nan 8.270 nan 0.000 0.436 202 V N 0.803 120.661 119.914 -0.093 0.000 2.427 202 V HA -0.133 3.984 4.120 -0.004 0.000 0.248 202 V C 2.375 178.437 176.094 -0.054 0.000 1.051 202 V CA 1.749 64.005 62.300 -0.074 0.000 1.048 202 V CB -0.881 30.874 31.823 -0.114 0.000 0.666 202 V HN 0.573 nan 8.190 nan 0.000 0.456 203 A N -0.773 122.004 122.820 -0.073 0.000 1.940 203 A HA -0.284 4.033 4.320 -0.004 0.000 0.219 203 A C 1.982 179.770 177.584 0.339 0.000 1.176 203 A CA 2.085 54.183 52.037 0.101 0.000 0.631 203 A CB -0.933 18.083 19.000 0.027 0.000 0.814 203 A HN 0.738 nan 8.150 nan 0.000 0.446 204 H N -0.858 118.319 119.070 0.179 0.000 2.456 204 H HA -0.059 4.494 4.556 -0.004 0.000 0.296 204 H C 1.823 177.218 175.328 0.112 0.000 1.079 204 H CA 0.961 57.107 56.048 0.162 0.000 1.322 204 H CB 0.230 30.034 29.762 0.071 0.000 1.388 204 H HN 0.308 nan 8.280 nan 0.000 0.538 205 K N 0.740 121.251 120.400 0.184 0.000 2.067 205 K HA -0.004 4.314 4.320 -0.004 0.000 0.203 205 K C 2.232 178.857 176.600 0.042 0.000 1.048 205 K CA 0.382 56.713 56.287 0.074 0.000 0.954 205 K CB -0.310 32.210 32.500 0.032 0.000 0.737 205 K HN 0.281 nan 8.250 nan 0.000 0.444 206 L N 1.780 123.058 121.223 0.091 0.000 2.127 206 L HA -0.147 4.191 4.340 -0.004 0.000 0.211 206 L C 2.268 179.229 176.870 0.151 0.000 1.089 206 L CA 0.936 55.846 54.840 0.118 0.000 0.757 206 L CB -0.908 41.248 42.059 0.162 0.000 0.899 206 L HN -0.048 nan 8.230 nan 0.000 0.434 207 V N -3.381 116.667 119.914 0.223 0.000 3.186 207 V HA -0.185 3.933 4.120 -0.004 0.000 0.270 207 V C 2.167 178.176 176.094 -0.141 0.000 1.149 207 V CA 1.264 63.665 62.300 0.169 0.000 1.160 207 V CB -0.894 31.116 31.823 0.312 0.000 0.758 207 V HN 0.314 nan 8.190 nan 0.000 0.516 208 K N 0.905 121.046 120.400 -0.432 0.000 2.209 208 K HA -0.042 4.275 4.320 -0.004 0.000 0.204 208 K C 2.023 178.366 176.600 -0.429 0.000 1.048 208 K CA 1.709 57.446 56.287 -0.917 0.000 0.940 208 K CB -0.519 31.611 32.500 -0.616 0.000 0.729 208 K HN 0.574 nan 8.250 nan 0.000 0.451 209 T N -0.175 114.263 114.554 -0.193 0.000 3.088 209 T HA 0.019 4.367 4.350 -0.004 0.000 0.259 209 T C 0.667 175.319 174.700 -0.080 0.000 1.122 209 T CA 0.144 62.181 62.100 -0.104 0.000 1.095 209 T CB 0.069 68.905 68.868 -0.052 0.000 0.930 209 T HN 0.118 nan 8.240 nan 0.000 0.508 210 S N 1.699 117.368 115.700 -0.053 0.000 2.562 210 S HA 0.118 4.586 4.470 -0.004 0.000 0.281 210 S C -1.728 172.797 174.600 -0.124 0.000 1.333 210 S CA -1.407 56.750 58.200 -0.072 0.000 1.052 210 S CB 1.044 64.255 63.200 0.019 0.000 0.884 210 S HN -0.001 nan 8.310 nan 0.000 0.506 211 P HA 0.067 nan 4.420 nan 0.000 0.226 211 P C 0.191 177.309 177.300 -0.303 0.000 1.153 211 P CA 0.799 63.664 63.100 -0.392 0.000 0.777 211 P CB 0.048 31.373 31.700 -0.625 0.000 0.794 212 F N -3.647 116.314 119.950 0.019 0.000 2.727 212 F HA 0.163 4.687 4.527 -0.005 0.000 0.302 212 F C 2.038 177.841 175.800 0.005 0.000 1.097 212 F CA -0.647 57.347 58.000 -0.010 0.000 1.330 212 F CB -1.307 37.663 39.000 -0.050 0.000 1.084 212 F HN -0.098 nan 8.300 nan 0.000 0.578 213 Y N 2.401 122.730 120.300 0.049 0.000 2.145 213 Y HA -0.262 4.285 4.550 -0.005 0.000 0.286 213 Y C 2.405 178.305 175.900 -0.001 0.000 1.145 213 Y CA 2.239 60.344 58.100 0.009 0.000 1.148 213 Y CB -0.448 38.005 38.460 -0.012 0.000 0.981 213 Y HN 0.277 nan 8.280 nan 0.000 0.507 214 E N -0.931 119.357 120.200 0.147 0.000 2.147 214 E HA -0.266 4.082 4.350 -0.004 0.000 0.199 214 E C 1.559 178.119 176.600 -0.065 0.000 1.005 214 E CA 1.998 58.426 56.400 0.046 0.000 0.810 214 E CB -0.905 28.843 29.700 0.080 0.000 0.736 214 E HN 0.570 nan 8.360 nan 0.000 0.460 215 T N -1.892 112.640 114.554 -0.036 0.000 3.122 215 T HA 0.227 4.575 4.350 -0.004 0.000 0.250 215 T C 1.492 176.132 174.700 -0.099 0.000 1.067 215 T CA 0.050 62.120 62.100 -0.051 0.000 0.966 215 T CB 0.511 69.379 68.868 0.000 0.000 1.002 215 T HN 0.013 nan 8.240 nan 0.000 0.542 216 R N 2.423 122.825 120.500 -0.162 0.000 2.091 216 R HA 0.013 4.351 4.340 -0.004 0.000 0.238 216 R C 2.199 178.387 176.300 -0.185 0.000 1.136 216 R CA 2.028 58.013 56.100 -0.191 0.000 0.959 216 R CB -1.226 28.901 30.300 -0.289 0.000 0.856 216 R HN 0.364 nan 8.270 nan 0.000 0.437 217 S N 0.369 115.944 115.700 -0.208 0.000 2.402 217 S HA -0.081 4.387 4.470 -0.004 0.000 0.229 217 S C 1.642 176.170 174.600 -0.119 0.000 1.021 217 S CA 1.305 59.406 58.200 -0.165 0.000 0.974 217 S CB -0.181 62.917 63.200 -0.169 0.000 0.800 217 S HN 0.467 nan 8.310 nan 0.000 0.484 218 E N 1.064 121.200 120.200 -0.107 0.000 2.077 218 E HA -0.108 4.240 4.350 -0.004 0.000 0.193 218 E C 2.382 178.934 176.600 -0.080 0.000 0.989 218 E CA 0.909 57.259 56.400 -0.082 0.000 0.800 218 E CB -0.055 29.603 29.700 -0.070 0.000 0.746 218 E HN 0.365 nan 8.360 nan 0.000 0.452 219 R N 0.226 120.671 120.500 -0.091 0.000 2.075 219 R HA -0.071 4.267 4.340 -0.004 0.000 0.232 219 R C 2.383 178.636 176.300 -0.078 0.000 1.126 219 R CA 1.039 57.085 56.100 -0.090 0.000 0.963 219 R CB -0.305 29.929 30.300 -0.111 0.000 0.858 219 R HN 0.114 nan 8.270 nan 0.000 0.435 220 A N 1.411 124.181 122.820 -0.084 0.000 1.902 220 A HA -0.172 4.145 4.320 -0.004 0.000 0.217 220 A C 1.934 179.486 177.584 -0.053 0.000 1.181 220 A CA 1.297 53.294 52.037 -0.067 0.000 0.623 220 A CB -0.207 18.743 19.000 -0.082 0.000 0.818 220 A HN 0.162 nan 8.150 nan 0.000 0.443 221 E N -0.134 120.029 120.200 -0.062 0.000 2.072 221 E HA -0.087 4.261 4.350 -0.004 0.000 0.191 221 E C 2.356 178.932 176.600 -0.041 0.000 0.985 221 E CA 1.181 57.550 56.400 -0.052 0.000 0.801 221 E CB -0.579 29.086 29.700 -0.058 0.000 0.750 221 E HN 0.567 nan 8.360 nan 0.000 0.452 222 A N 1.891 124.684 122.820 -0.045 0.000 1.933 222 A HA -0.177 4.141 4.320 -0.004 0.000 0.218 222 A C 1.905 179.471 177.584 -0.030 0.000 1.175 222 A CA 1.387 53.401 52.037 -0.040 0.000 0.628 222 A CB -0.375 18.596 19.000 -0.049 0.000 0.814 222 A HN 0.136 nan 8.150 nan 0.000 0.444 223 N N -0.315 118.368 118.700 -0.029 0.000 2.270 223 N HA -0.090 4.648 4.740 -0.004 0.000 0.181 223 N C 1.557 177.066 175.510 -0.001 0.000 1.016 223 N CA 1.221 54.262 53.050 -0.015 0.000 0.870 223 N CB -0.457 38.022 38.487 -0.014 0.000 0.979 223 N HN 0.424 nan 8.380 nan 0.000 0.431 224 L N 2.027 123.249 121.223 -0.001 0.000 2.046 224 L HA -0.078 4.259 4.340 -0.004 0.000 0.208 224 L C 2.172 179.050 176.870 0.014 0.000 1.077 224 L CA 1.766 56.614 54.840 0.013 0.000 0.747 224 L CB -0.616 41.442 42.059 -0.002 0.000 0.896 224 L HN 0.043 nan 8.230 nan 0.000 0.432 225 K N -0.608 119.791 120.400 -0.001 0.000 2.057 225 K HA -0.170 4.147 4.320 -0.004 0.000 0.207 225 K C 2.079 178.683 176.600 0.007 0.000 1.049 225 K CA 1.810 58.096 56.287 -0.001 0.000 0.931 225 K CB -0.229 32.264 32.500 -0.012 0.000 0.714 225 K HN 0.442 nan 8.250 nan 0.000 0.440 226 L N 0.785 122.008 121.223 0.000 0.000 2.056 226 L HA -0.177 4.161 4.340 -0.004 0.000 0.207 226 L C 2.557 179.430 176.870 0.005 0.000 1.078 226 L CA 0.444 55.281 54.840 -0.005 0.000 0.749 226 L CB -0.477 41.571 42.059 -0.019 0.000 0.901 226 L HN 0.235 nan 8.230 nan 0.000 0.433 227 L N -0.326 120.912 121.223 0.025 0.000 2.012 227 L HA -0.225 4.112 4.340 -0.004 0.000 0.210 227 L C 2.348 179.341 176.870 0.205 0.000 1.073 227 L CA 1.752 56.633 54.840 0.069 0.000 0.748 227 L CB -0.560 41.570 42.059 0.119 0.000 0.891 227 L HN 0.053 nan 8.230 nan 0.000 0.431 228 L N 0.102 121.426 121.223 0.169 0.000 2.042 228 L HA -0.229 4.109 4.340 -0.004 0.000 0.210 228 L C 2.382 179.336 176.870 0.140 0.000 1.076 228 L CA 1.548 56.484 54.840 0.159 0.000 0.749 228 L CB -1.456 40.627 42.059 0.040 0.000 0.893 228 L HN 0.419 nan 8.230 nan 0.000 0.432 229 N N -0.613 118.132 118.700 0.076 0.000 2.244 229 N HA -0.099 4.638 4.740 -0.004 0.000 0.183 229 N C 1.809 177.348 175.510 0.049 0.000 1.016 229 N CA 1.295 54.374 53.050 0.048 0.000 0.866 229 N CB -0.090 38.408 38.487 0.019 0.000 0.980 229 N HN 0.372 nan 8.380 nan 0.000 0.430 230 A N 0.519 123.356 122.820 0.029 0.000 1.898 230 A HA -0.065 4.252 4.320 -0.004 0.000 0.216 230 A C 2.012 179.589 177.584 -0.012 0.000 1.181 230 A CA 0.878 52.893 52.037 -0.037 0.000 0.620 230 A CB -0.842 18.066 19.000 -0.153 0.000 0.819 230 A HN 0.131 nan 8.150 nan 0.000 0.442 231 F N 0.057 120.023 119.950 0.027 0.000 2.069 231 F HA -0.176 4.348 4.527 -0.004 0.000 0.298 231 F C 2.413 178.210 175.800 -0.003 0.000 1.113 231 F CA 1.962 59.986 58.000 0.041 0.000 1.214 231 F CB -0.535 38.416 39.000 -0.081 0.000 0.978 231 F HN 0.368 nan 8.300 nan 0.000 0.474 232 E N 0.571 120.872 120.200 0.169 0.000 2.097 232 E HA -0.229 4.119 4.350 -0.004 0.000 0.196 232 E C 1.438 178.069 176.600 0.051 0.000 1.000 232 E CA 1.821 58.266 56.400 0.074 0.000 0.804 232 E CB -0.406 29.323 29.700 0.049 0.000 0.740 232 E HN 0.250 nan 8.360 nan 0.000 0.454 233 N N 0.757 119.491 118.700 0.058 0.000 2.383 233 N HA -0.015 4.723 4.740 -0.004 0.000 0.192 233 N C -0.421 175.131 175.510 0.071 0.000 1.141 233 N CA 0.406 53.485 53.050 0.049 0.000 0.851 233 N CB 0.398 38.909 38.487 0.039 0.000 0.976 233 N HN 0.086 nan 8.380 nan 0.000 0.465 234 K N 1.128 121.585 120.400 0.095 0.000 3.148 234 K HA -0.184 4.134 4.320 -0.004 0.000 0.267 234 K C -0.596 176.149 176.600 0.241 0.000 0.996 234 K CA 0.526 56.917 56.287 0.175 0.000 0.737 234 K CB -1.576 30.974 32.500 0.083 0.000 1.308 234 K HN 0.273 nan 8.250 nan 0.000 0.470 235 D N 0.285 120.796 120.400 0.185 0.000 2.505 235 D HA 0.063 4.700 4.640 -0.004 0.000 0.242 235 D C 1.029 177.420 176.300 0.152 0.000 1.136 235 D CA -0.484 53.603 54.000 0.144 0.000 0.954 235 D CB -0.071 40.760 40.800 0.052 0.000 1.002 235 D HN 0.342 nan 8.370 nan 0.000 0.512 236 W N 2.793 124.112 121.300 0.032 0.000 2.342 236 W HA -0.223 4.435 4.660 -0.003 0.000 0.297 236 W C 0.891 177.444 176.519 0.058 0.000 1.213 236 W CA 1.256 58.590 57.345 -0.018 0.000 1.251 236 W CB 0.114 29.582 29.460 0.014 0.000 1.136 236 W HN 0.244 nan 8.180 nan 0.000 0.526 237 T N 0.072 114.765 114.554 0.233 0.000 2.746 237 T HA -0.189 4.159 4.350 -0.004 0.000 0.267 237 T C 1.914 176.497 174.700 -0.194 0.000 1.039 237 T CA 1.949 64.055 62.100 0.010 0.000 1.142 237 T CB -0.458 68.471 68.868 0.102 0.000 0.866 237 T HN 0.029 nan 8.240 nan 0.000 0.444 238 S N 0.673 116.285 115.700 -0.147 0.000 2.406 238 S HA 0.116 4.584 4.470 -0.004 0.000 0.228 238 S C 2.016 176.439 174.600 -0.295 0.000 1.020 238 S CA 0.482 58.558 58.200 -0.207 0.000 0.965 238 S CB -0.304 62.818 63.200 -0.130 0.000 0.798 238 S HN 0.415 nan 8.310 nan 0.000 0.488 239 I N 0.501 120.855 120.570 -0.360 0.000 2.179 239 I HA -0.220 3.948 4.170 -0.004 0.000 0.242 239 I C 2.318 178.169 176.117 -0.442 0.000 1.088 239 I CA 1.521 62.529 61.300 -0.486 0.000 1.357 239 I CB -0.489 37.034 38.000 -0.795 0.000 1.051 239 I HN 0.332 nan 8.210 nan 0.000 0.409 240 Y N 2.175 122.080 120.300 -0.658 0.000 2.053 240 Y HA -0.341 4.207 4.550 -0.003 0.000 0.277 240 Y C 2.603 178.207 175.900 -0.493 0.000 1.159 240 Y CA 1.765 59.497 58.100 -0.613 0.000 1.125 240 Y CB -0.773 37.137 38.460 -0.916 0.000 0.969 240 Y HN 0.196 nan 8.280 nan 0.000 0.492 241 Q N 0.136 119.376 119.800 -0.933 0.000 2.061 241 Q HA -0.171 4.167 4.340 -0.004 0.000 0.204 241 Q C 2.414 177.911 176.000 -0.839 0.000 0.984 241 Q CA 2.318 57.483 55.803 -1.063 0.000 0.846 241 Q CB -0.304 27.968 28.738 -0.775 0.000 0.902 241 Q HN 0.587 nan 8.270 nan 0.000 0.421 242 I N 0.253 120.530 120.570 -0.488 0.000 2.142 242 I HA -0.328 3.840 4.170 -0.004 0.000 0.240 242 I C 2.415 178.432 176.117 -0.167 0.000 1.078 242 I CA 0.832 61.973 61.300 -0.264 0.000 1.343 242 I CB -0.429 37.479 38.000 -0.153 0.000 1.046 242 I HN 0.313 nan 8.210 nan 0.000 0.405 243 C N 0.005 119.222 119.300 -0.138 0.000 2.422 243 C HA -0.198 4.260 4.460 -0.004 0.000 0.279 243 C C 2.629 177.699 174.990 0.134 0.000 1.305 243 C CA 0.232 59.261 59.018 0.019 0.000 1.757 243 C CB -1.184 26.575 27.740 0.031 0.000 1.962 243 C HN 0.703 nan 8.230 nan 0.000 0.499 244 W N 1.070 122.210 121.300 -0.268 0.000 2.354 244 W HA -0.144 4.513 4.660 -0.004 0.000 0.315 244 W C 2.375 178.585 176.519 -0.516 0.000 1.206 244 W CA 1.762 58.901 57.345 -0.343 0.000 1.290 244 W CB -0.887 28.168 29.460 -0.675 0.000 1.152 244 W HN 0.566 nan 8.180 nan 0.000 0.489 245 H N -0.427 118.555 119.070 -0.147 0.000 2.352 245 H HA -0.221 4.333 4.556 -0.003 0.000 0.299 245 H C 2.041 177.204 175.328 -0.275 0.000 1.097 245 H CA 1.662 57.572 56.048 -0.230 0.000 1.311 245 H CB -0.104 29.566 29.762 -0.154 0.000 1.377 245 H HN 0.092 nan 8.280 nan 0.000 0.504 246 E N 1.477 121.649 120.200 -0.046 0.000 2.038 246 E HA -0.195 4.153 4.350 -0.004 0.000 0.195 246 E C 1.990 178.571 176.600 -0.031 0.000 1.000 246 E CA 1.719 58.101 56.400 -0.029 0.000 0.803 246 E CB -0.407 29.315 29.700 0.037 0.000 0.750 246 E HN 0.558 nan 8.360 nan 0.000 0.448 247 F N -0.022 119.890 119.950 -0.064 0.000 2.259 247 F HA 0.085 4.610 4.527 -0.003 0.000 0.298 247 F C 1.762 177.540 175.800 -0.037 0.000 1.088 247 F CA 0.732 58.716 58.000 -0.027 0.000 1.358 247 F CB -0.526 38.448 39.000 -0.044 0.000 1.040 247 F HN 0.002 nan 8.300 nan 0.000 0.505 248 L N 0.225 120.905 121.223 -0.905 0.000 2.141 248 L HA -0.105 4.233 4.340 -0.004 0.000 0.209 248 L C 1.464 178.151 176.870 -0.306 0.000 1.094 248 L CA 0.824 55.260 54.840 -0.673 0.000 0.763 248 L CB -0.814 40.743 42.059 -0.835 0.000 0.908 248 L HN 0.227 nan 8.230 nan 0.000 0.437 252 Q N 1.379 121.073 119.800 -0.177 0.000 2.170 252 Q HA -0.079 4.258 4.340 -0.004 0.000 0.203 252 Q C 1.612 177.548 176.000 -0.108 0.000 0.976 252 Q CA 1.175 56.915 55.803 -0.105 0.000 0.858 252 Q CB 0.200 28.877 28.738 -0.102 0.000 0.907 252 Q HN 0.149 nan 8.270 nan 0.000 0.433 253 L N -0.017 121.057 121.223 -0.249 0.000 2.046 253 L HA -0.150 4.188 4.340 -0.004 0.000 0.208 253 L C 1.925 178.690 176.870 -0.175 0.000 1.077 253 L CA 1.637 56.373 54.840 -0.174 0.000 0.747 253 L CB -0.881 41.035 42.059 -0.238 0.000 0.896 253 L HN 0.284 nan 8.230 nan 0.000 0.432 254 F N 0.464 120.257 119.950 -0.261 0.000 2.102 254 F HA -0.209 4.316 4.527 -0.003 0.000 0.298 254 F C 2.282 177.656 175.800 -0.710 0.000 1.105 254 F CA 1.463 58.997 58.000 -0.775 0.000 1.239 254 F CB -1.266 37.028 39.000 -1.178 0.000 0.991 254 F HN 0.235 nan 8.300 nan 0.000 0.474 255 K N 0.228 120.499 120.400 -0.215 0.000 2.487 255 K HA 0.036 4.354 4.320 -0.004 0.000 0.192 255 K C 0.754 177.329 176.600 -0.041 0.000 1.027 255 K CA 1.315 57.528 56.287 -0.123 0.000 1.054 255 K CB -0.598 31.868 32.500 -0.056 0.000 0.824 255 K HN 0.348 nan 8.250 nan 0.000 0.510 256 T N -1.589 112.948 114.554 -0.029 0.000 3.132 256 T HA 0.191 4.538 4.350 -0.004 0.000 0.274 256 T C 1.101 175.777 174.700 -0.040 0.000 1.011 256 T CA -0.424 61.664 62.100 -0.020 0.000 0.899 256 T CB -1.149 67.724 68.868 0.007 0.000 1.089 256 T HN 0.401 nan 8.240 nan 0.000 0.543 257 C N 0.155 119.457 119.300 0.004 0.000 2.644 257 C HA 0.548 5.006 4.460 -0.004 0.000 0.330 257 C C 2.024 177.031 174.990 0.030 0.000 1.606 257 C CA -0.488 58.549 59.018 0.032 0.000 2.115 257 C CB 0.554 28.372 27.740 0.130 0.000 1.990 257 C HN 0.563 nan 8.230 nan 0.000 0.581 258 E N 0.586 120.802 120.200 0.028 0.000 2.049 258 E HA -0.175 4.172 4.350 -0.004 0.000 0.198 258 E C 0.252 176.875 176.600 0.038 0.000 1.007 258 E CA 1.374 57.784 56.400 0.016 0.000 0.809 258 E CB 0.065 29.769 29.700 0.006 0.000 0.749 258 E HN 0.498 nan 8.360 nan 0.000 0.450 259 K N 1.410 121.857 120.400 0.078 0.000 2.484 259 K HA 0.304 4.622 4.320 -0.004 0.000 0.226 259 K C -2.621 174.090 176.600 0.186 0.000 1.031 259 K CA -2.106 54.236 56.287 0.091 0.000 1.026 259 K CB 1.403 33.937 32.500 0.057 0.000 1.412 259 K HN 0.055 nan 8.250 nan 0.000 0.492 260 P HA -0.101 nan 4.420 nan 0.000 0.261 260 P C -0.692 176.727 177.300 0.198 0.000 1.165 260 P CA 0.472 63.643 63.100 0.117 0.000 0.759 260 P CB 0.107 31.834 31.700 0.046 0.000 0.772 261 F N -0.213 119.727 119.950 -0.016 0.000 2.626 261 F HA 0.828 5.352 4.527 -0.004 0.000 0.311 261 F C -0.767 174.977 175.800 -0.094 0.000 1.088 261 F CA -1.244 56.701 58.000 -0.092 0.000 0.949 261 F CB 1.420 40.312 39.000 -0.179 0.000 1.322 261 F HN 0.203 nan 8.300 nan 0.000 0.461 262 S N 0.720 116.358 115.700 -0.104 0.000 2.543 262 S HA 0.465 4.933 4.470 -0.004 0.000 0.271 262 S C -0.996 173.547 174.600 -0.094 0.000 1.148 262 S CA -0.478 57.644 58.200 -0.130 0.000 0.914 262 S CB 0.754 63.955 63.200 0.003 0.000 1.096 262 S HN 0.669 nan 8.310 nan 0.000 0.471 263 Y N 2.784 123.215 120.300 0.219 0.000 2.448 263 Y HA 0.436 4.984 4.550 -0.004 0.000 0.289 263 Y C 0.923 176.917 175.900 0.156 0.000 1.114 263 Y CA 0.023 58.242 58.100 0.197 0.000 1.235 263 Y CB 0.093 38.712 38.460 0.266 0.000 1.045 263 Y HN 0.503 nan 8.280 nan 0.000 0.554 264 I N 1.299 122.046 120.570 0.294 0.000 2.529 264 I HA 0.140 4.307 4.170 -0.004 0.000 0.284 264 I C 0.622 176.795 176.117 0.095 0.000 1.082 264 I CA 0.030 61.417 61.300 0.144 0.000 1.406 264 I CB 0.877 38.930 38.000 0.088 0.000 1.405 264 I HN 0.109 nan 8.210 nan 0.000 0.548 265 T N -0.018 114.570 114.554 0.058 0.000 2.742 265 T HA 0.220 4.568 4.350 -0.004 0.000 0.282 265 T C 0.701 175.375 174.700 -0.044 0.000 1.025 265 T CA -0.609 61.506 62.100 0.025 0.000 1.020 265 T CB 1.444 70.335 68.868 0.039 0.000 1.317 265 T HN 0.635 nan 8.240 nan 0.000 0.538 266 D N 0.527 120.872 120.400 -0.092 0.000 2.182 266 D HA -0.186 4.451 4.640 -0.004 0.000 0.201 266 D C 1.478 177.411 176.300 -0.612 0.000 0.986 266 D CA 1.297 55.133 54.000 -0.273 0.000 0.847 266 D CB -0.619 40.086 40.800 -0.158 0.000 0.942 266 D HN 0.489 nan 8.370 nan 0.000 0.467 267 N N 0.575 119.124 118.700 -0.251 0.000 2.120 267 N HA -0.130 4.608 4.740 -0.004 0.000 0.188 267 N C 1.546 177.105 175.510 0.081 0.000 1.024 267 N CA 2.375 55.394 53.050 -0.052 0.000 0.852 267 N CB -0.417 38.138 38.487 0.113 0.000 1.003 267 N HN 0.192 nan 8.380 nan 0.000 0.424 268 T N 1.068 115.650 114.554 0.046 0.000 2.708 268 T HA -0.072 4.276 4.350 -0.004 0.000 0.266 268 T C 1.972 176.698 174.700 0.043 0.000 1.037 268 T CA 1.139 63.271 62.100 0.053 0.000 1.146 268 T CB -0.405 68.482 68.868 0.032 0.000 0.865 268 T HN 0.174 nan 8.240 nan 0.000 0.435 269 L N 0.144 121.363 121.223 -0.007 0.000 2.127 269 L HA -0.153 4.185 4.340 -0.004 0.000 0.211 269 L C 2.559 179.534 176.870 0.175 0.000 1.089 269 L CA 1.581 56.454 54.840 0.055 0.000 0.757 269 L CB -0.792 41.277 42.059 0.016 0.000 0.899 269 L HN 0.477 nan 8.230 nan 0.000 0.434 270 H N -0.915 118.262 119.070 0.177 0.000 2.293 270 H HA -0.216 4.338 4.556 -0.004 0.000 0.300 270 H C 2.195 177.650 175.328 0.212 0.000 1.082 270 H CA 1.358 57.527 56.048 0.201 0.000 1.308 270 H CB 0.139 30.042 29.762 0.236 0.000 1.375 270 H HN 0.173 nan 8.280 nan 0.000 0.495 271 I N 0.867 121.621 120.570 0.307 0.000 2.439 271 I HA -0.166 4.001 4.170 -0.004 0.000 0.251 271 I C 1.846 178.084 176.117 0.201 0.000 1.139 271 I CA 1.023 62.407 61.300 0.140 0.000 1.438 271 I CB -0.273 37.532 38.000 -0.325 0.000 1.085 271 I HN 0.206 nan 8.210 nan 0.000 0.427 272 L N -0.753 120.604 121.223 0.223 0.000 2.056 272 L HA -0.182 4.156 4.340 -0.004 0.000 0.207 272 L C 2.631 179.780 176.870 0.465 0.000 1.078 272 L CA 1.591 56.658 54.840 0.379 0.000 0.749 272 L CB -0.880 41.350 42.059 0.285 0.000 0.901 272 L HN 0.265 nan 8.230 nan 0.000 0.433 273 S N -0.334 115.573 115.700 0.345 0.000 2.382 273 S HA -0.149 4.319 4.470 -0.004 0.000 0.228 273 S C 1.976 176.728 174.600 0.253 0.000 1.027 273 S CA 1.245 59.620 58.200 0.290 0.000 0.991 273 S CB -0.122 63.228 63.200 0.250 0.000 0.823 273 S HN 0.180 nan 8.310 nan 0.000 0.469 274 V N 1.874 121.939 119.914 0.252 0.000 2.343 274 V HA -0.136 3.982 4.120 -0.004 0.000 0.247 274 V C 2.254 178.507 176.094 0.265 0.000 1.051 274 V CA 1.906 64.327 62.300 0.201 0.000 1.036 274 V CB -0.587 31.334 31.823 0.164 0.000 0.654 274 V HN 0.521 nan 8.190 nan 0.000 0.451 275 I N -0.245 120.524 120.570 0.331 0.000 2.226 275 I HA -0.251 3.917 4.170 -0.004 0.000 0.245 275 I C 2.521 178.821 176.117 0.305 0.000 1.100 275 I CA 1.612 63.084 61.300 0.287 0.000 1.374 275 I CB -0.387 37.758 38.000 0.241 0.000 1.057 275 I HN 0.406 nan 8.210 nan 0.000 0.413 276 E N 0.940 121.274 120.200 0.223 0.000 2.051 276 E HA -0.243 4.104 4.350 -0.004 0.000 0.192 276 E C 2.183 178.886 176.600 0.171 0.000 0.991 276 E CA 1.220 57.684 56.400 0.107 0.000 0.799 276 E CB -0.082 29.628 29.700 0.017 0.000 0.748 276 E HN 0.440 nan 8.360 nan 0.000 0.449 277 K N 0.216 120.722 120.400 0.176 0.000 2.097 277 K HA -0.163 4.155 4.320 -0.004 0.000 0.206 277 K C 2.002 178.704 176.600 0.170 0.000 1.049 277 K CA 1.138 57.514 56.287 0.149 0.000 0.933 277 K CB -0.259 32.326 32.500 0.141 0.000 0.717 277 K HN 0.059 nan 8.250 nan 0.000 0.442 278 F N 0.121 120.116 119.950 0.076 0.000 2.095 278 F HA -0.217 4.308 4.527 -0.004 0.000 0.298 278 F C 1.833 177.646 175.800 0.022 0.000 1.104 278 F CA 1.467 59.505 58.000 0.063 0.000 1.232 278 F CB -0.306 38.779 39.000 0.140 0.000 0.987 278 F HN 0.075 nan 8.300 nan 0.000 0.475 279 W N 1.191 122.479 121.300 -0.020 0.000 2.358 279 W HA -0.226 4.432 4.660 -0.003 0.000 0.303 279 W C 2.401 178.817 176.519 -0.171 0.000 1.208 279 W CA 1.609 58.843 57.345 -0.183 0.000 1.274 279 W CB -0.492 28.774 29.460 -0.322 0.000 1.138 279 W HN -0.027 nan 8.180 nan 0.000 0.515 280 N N -0.056 118.730 118.700 0.142 0.000 2.142 280 N HA -0.193 4.544 4.740 -0.004 0.000 0.186 280 N C 1.607 177.112 175.510 -0.007 0.000 1.023 280 N CA 1.626 54.717 53.050 0.069 0.000 0.852 280 N CB -0.813 37.707 38.487 0.056 0.000 0.998 280 N HN 0.385 nan 8.380 nan 0.000 0.424 281 E N 1.054 121.215 120.200 -0.064 0.000 2.028 281 E HA -0.120 4.228 4.350 -0.004 0.000 0.191 281 E C 1.127 177.607 176.600 -0.199 0.000 0.988 281 E CA 0.951 57.281 56.400 -0.117 0.000 0.799 281 E CB 0.242 29.868 29.700 -0.124 0.000 0.755 281 E HN 0.071 nan 8.360 nan 0.000 0.447 282 K N -0.743 119.431 120.400 -0.377 0.000 2.305 282 K HA 0.031 4.349 4.320 -0.004 0.000 0.199 282 K C 1.392 177.838 176.600 -0.258 0.000 1.047 282 K CA 0.880 56.921 56.287 -0.410 0.000 0.976 282 K CB 0.197 32.244 32.500 -0.755 0.000 0.765 282 K HN 0.377 nan 8.250 nan 0.000 0.474 283 G N 2.262 110.962 108.800 -0.167 0.000 2.155 283 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.257 283 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.257 283 G C -0.288 174.563 174.900 -0.081 0.000 0.983 283 G CA 0.782 45.863 45.100 -0.032 0.000 0.676 283 G HN 0.424 nan 8.290 nan 0.000 0.528 284 D N -1.946 118.193 120.400 -0.436 0.000 2.683 284 D HA 0.669 5.306 4.640 -0.004 0.000 0.246 284 D C 0.286 175.669 176.300 -1.529 0.000 1.238 284 D CA 1.263 54.751 54.000 -0.854 0.000 0.759 284 D CB 0.909 41.481 40.800 -0.381 0.000 1.349 284 D HN 1.105 nan 8.370 nan 0.000 0.426 285 G N 0.200 107.835 108.800 -1.941 0.000 2.428 285 G HA2 0.517 4.474 3.960 -0.004 0.000 0.305 285 G HA3 0.517 4.474 3.960 -0.004 0.000 0.305 285 G C -3.052 171.613 174.900 -0.392 0.000 1.260 285 G CA -0.683 43.609 45.100 -1.348 0.000 0.853 285 G HN 0.415 nan 8.290 nan 0.000 0.480 286 P HA 0.554 nan 4.420 nan 0.000 0.285 286 P C -0.522 176.834 177.300 0.093 0.000 1.269 286 P CA -0.437 62.484 63.100 -0.300 0.000 0.844 286 P CB 2.309 33.357 31.700 -1.087 0.000 1.094 287 V N 1.863 121.760 119.914 -0.029 0.000 2.546 287 V HA 0.226 4.344 4.120 -0.004 0.000 0.284 287 V C 0.429 176.551 176.094 0.047 0.000 1.050 287 V CA -0.219 62.032 62.300 -0.082 0.000 0.981 287 V CB 1.489 33.076 31.823 -0.394 0.000 0.990 287 V HN 0.269 nan 8.190 nan 0.000 0.474 288 V N 4.275 124.305 119.914 0.192 0.000 2.656 288 V HA 0.797 4.915 4.120 -0.004 0.000 0.307 288 V C -0.025 176.053 176.094 -0.025 0.000 1.051 288 V CA -0.305 62.074 62.300 0.130 0.000 0.893 288 V CB 2.215 34.243 31.823 0.342 0.000 0.999 288 V HN 1.038 nan 8.190 nan 0.000 0.426 292 A N 0.421 123.270 122.820 0.049 0.000 3.026 292 A HA 0.571 4.889 4.320 -0.004 0.000 0.272 292 A C 0.497 177.566 177.584 -0.858 0.000 1.782 292 A CA 1.089 52.956 52.037 -0.283 0.000 1.451 292 A CB -0.989 17.922 19.000 -0.147 0.000 1.081 292 A HN 0.568 nan 8.150 nan 0.000 0.611 293 G N 0.496 108.806 108.800 -0.816 0.000 2.559 293 G HA2 0.561 4.518 3.960 -0.004 0.000 0.291 293 G HA3 0.561 4.518 3.960 -0.004 0.000 0.291 293 G C -2.389 172.390 174.900 -0.201 0.000 1.424 293 G CA -0.257 44.427 45.100 -0.694 0.000 0.786 293 G HN -0.008 nan 8.290 nan 0.000 0.485 294 P HA 0.021 nan 4.420 nan 0.000 0.224 294 P C 0.127 177.462 177.300 0.057 0.000 1.157 294 P CA 0.193 63.366 63.100 0.123 0.000 0.799 294 P CB 0.218 32.009 31.700 0.151 0.000 0.809 295 N N 0.556 119.271 118.700 0.025 0.000 2.416 295 N HA 0.118 4.856 4.740 -0.004 0.000 0.246 295 N C -0.222 175.246 175.510 -0.071 0.000 1.260 295 N CA 0.140 53.168 53.050 -0.037 0.000 0.897 295 N CB 0.593 39.031 38.487 -0.082 0.000 1.110 295 N HN -0.133 nan 8.380 nan 0.000 0.439 296 V N 2.238 122.057 119.914 -0.157 0.000 2.448 296 V HA 0.193 4.310 4.120 -0.004 0.000 0.295 296 V C -0.120 175.842 176.094 -0.219 0.000 1.025 296 V CA -0.705 61.493 62.300 -0.170 0.000 0.859 296 V CB 1.078 32.798 31.823 -0.172 0.000 0.988 296 V HN 0.572 nan 8.190 nan 0.000 0.431 297 H N 5.376 124.374 119.070 -0.119 0.000 2.489 297 H HA 0.558 5.112 4.556 -0.004 0.000 0.322 297 H C -0.784 174.526 175.328 -0.029 0.000 1.091 297 H CA -0.391 55.651 56.048 -0.011 0.000 1.291 297 H CB 1.973 31.786 29.762 0.085 0.000 1.436 297 H HN 0.394 nan 8.280 nan 0.000 0.480 298 L N 4.410 125.682 121.223 0.082 0.000 2.334 298 L HA 0.457 4.795 4.340 -0.004 0.000 0.276 298 L C -0.459 176.455 176.870 0.074 0.000 1.014 298 L CA -0.668 54.157 54.840 -0.025 0.000 0.815 298 L CB 1.857 43.855 42.059 -0.100 0.000 1.268 298 L HN 0.346 nan 8.230 nan 0.000 0.428 299 L N 3.057 124.254 121.223 -0.043 0.000 2.406 299 L HA 0.513 4.850 4.340 -0.004 0.000 0.272 299 L C -1.358 175.557 176.870 0.074 0.000 0.980 299 L CA -0.499 54.397 54.840 0.093 0.000 0.831 299 L CB 1.964 44.089 42.059 0.109 0.000 1.253 299 L HN 0.410 nan 8.230 nan 0.000 0.406 300 Y N 1.610 122.044 120.300 0.223 0.000 2.524 300 Y HA 0.519 5.067 4.550 -0.003 0.000 0.344 300 Y C 0.316 176.200 175.900 -0.028 0.000 1.012 300 Y CA -0.825 57.360 58.100 0.141 0.000 1.068 300 Y CB 1.841 40.320 38.460 0.032 0.000 1.249 300 Y HN 0.413 nan 8.280 nan 0.000 0.468 301 R N 0.115 120.513 120.500 -0.171 0.000 2.679 301 R HA 0.102 4.440 4.340 -0.004 0.000 0.269 301 R C 1.235 177.491 176.300 -0.073 0.000 1.076 301 R CA 0.539 56.449 56.100 -0.316 0.000 1.160 301 R CB 0.665 30.581 30.300 -0.640 0.000 1.054 301 R HN 0.937 nan 8.270 nan 0.000 0.507 302 S N 0.333 116.029 115.700 -0.006 0.000 2.419 302 S HA -0.164 4.304 4.470 -0.004 0.000 0.235 302 S C 1.127 175.718 174.600 -0.014 0.000 1.019 302 S CA 1.551 59.765 58.200 0.024 0.000 0.982 302 S CB -0.171 63.065 63.200 0.060 0.000 0.789 302 S HN 0.814 nan 8.310 nan 0.000 0.490 303 D N 0.398 120.769 120.400 -0.048 0.000 2.328 303 D HA -0.010 4.627 4.640 -0.004 0.000 0.221 303 D C 1.052 177.300 176.300 -0.087 0.000 1.072 303 D CA 0.035 54.000 54.000 -0.059 0.000 0.850 303 D CB -0.249 40.517 40.800 -0.057 0.000 0.922 303 D HN 0.523 nan 8.370 nan 0.000 0.516 304 Q N 0.029 119.770 119.800 -0.099 0.000 2.188 304 Q HA 0.105 4.443 4.340 -0.004 0.000 0.212 304 Q C 1.094 176.993 176.000 -0.168 0.000 0.846 304 Q CA -0.116 55.621 55.803 -0.110 0.000 0.989 304 Q CB 0.693 29.404 28.738 -0.044 0.000 1.114 304 Q HN 0.151 nan 8.270 nan 0.000 0.488 305 T N 1.271 115.749 114.554 -0.127 0.000 2.653 305 T HA -0.201 4.146 4.350 -0.004 0.000 0.268 305 T C 1.094 175.699 174.700 -0.157 0.000 1.035 305 T CA 1.760 63.775 62.100 -0.142 0.000 1.154 305 T CB -0.117 68.706 68.868 -0.075 0.000 0.862 305 T HN 0.324 nan 8.240 nan 0.000 0.441 306 D N 0.578 120.915 120.400 -0.106 0.000 2.144 306 D HA -0.006 4.632 4.640 -0.004 0.000 0.200 306 D C 2.045 178.302 176.300 -0.073 0.000 0.978 306 D CA 0.468 54.422 54.000 -0.076 0.000 0.833 306 D CB -0.427 40.346 40.800 -0.045 0.000 0.961 306 D HN 0.183 nan 8.370 nan 0.000 0.470 307 L N 1.021 122.193 121.223 -0.084 0.000 2.046 307 L HA -0.067 4.271 4.340 -0.004 0.000 0.208 307 L C 2.134 178.946 176.870 -0.097 0.000 1.077 307 L CA 1.544 56.383 54.840 -0.001 0.000 0.747 307 L CB -0.704 41.370 42.059 0.025 0.000 0.896 307 L HN -0.047 nan 8.230 nan 0.000 0.432 308 A N -0.422 122.116 122.820 -0.470 0.000 1.877 308 A HA -0.258 4.060 4.320 -0.004 0.000 0.216 308 A C 2.550 179.972 177.584 -0.271 0.000 1.186 308 A CA 1.840 53.383 52.037 -0.825 0.000 0.620 308 A CB -0.668 17.565 19.000 -1.277 0.000 0.822 308 A HN 0.491 nan 8.150 nan 0.000 0.443 309 R N -0.515 119.876 120.500 -0.181 0.000 2.096 309 R HA -0.182 4.155 4.340 -0.004 0.000 0.235 309 R C 2.396 178.678 176.300 -0.029 0.000 1.127 309 R CA 1.724 57.776 56.100 -0.081 0.000 0.968 309 R CB -0.286 29.974 30.300 -0.067 0.000 0.861 309 R HN 0.744 nan 8.270 nan 0.000 0.440 310 Q N -0.548 119.255 119.800 0.006 0.000 2.079 310 Q HA -0.203 4.135 4.340 -0.004 0.000 0.200 310 Q C 1.774 177.823 176.000 0.082 0.000 0.974 310 Q CA 1.631 57.475 55.803 0.069 0.000 0.840 310 Q CB -0.155 28.672 28.738 0.150 0.000 0.898 310 Q HN 0.426 nan 8.270 nan 0.000 0.430 311 F N 1.204 121.091 119.950 -0.106 0.000 2.163 311 F HA -0.079 4.446 4.527 -0.004 0.000 0.297 311 F C 2.270 178.019 175.800 -0.085 0.000 1.094 311 F CA 1.596 59.437 58.000 -0.266 0.000 1.290 311 F CB -0.040 38.551 39.000 -0.681 0.000 1.017 311 F HN -0.043 nan 8.300 nan 0.000 0.483 312 K N -0.120 120.292 120.400 0.021 0.000 2.026 312 K HA -0.150 4.168 4.320 -0.004 0.000 0.208 312 K C 2.171 178.713 176.600 -0.097 0.000 1.048 312 K CA 1.800 58.080 56.287 -0.012 0.000 0.929 312 K CB -0.297 32.223 32.500 0.033 0.000 0.713 312 K HN 0.249 nan 8.250 nan 0.000 0.439 313 S N 1.360 117.008 115.700 -0.087 0.000 2.348 313 S HA -0.124 4.344 4.470 -0.004 0.000 0.221 313 S C 1.346 175.846 174.600 -0.166 0.000 1.033 313 S CA 1.630 59.774 58.200 -0.094 0.000 1.010 313 S CB -0.327 62.835 63.200 -0.062 0.000 0.891 313 S HN 0.415 nan 8.310 nan 0.000 0.442 314 D N -0.083 120.174 120.400 -0.238 0.000 2.277 314 D HA 0.015 4.653 4.640 -0.004 0.000 0.208 314 D C 0.993 176.814 176.300 -0.797 0.000 0.962 314 D CA 1.030 54.759 54.000 -0.451 0.000 0.865 314 D CB -0.021 40.525 40.800 -0.423 0.000 0.939 314 D HN 0.551 nan 8.370 nan 0.000 0.510 315 H N -2.094 116.720 119.070 -0.428 0.000 3.771 315 H HA 0.220 4.774 4.556 -0.004 0.000 0.260 315 H C 1.088 176.268 175.328 -0.246 0.000 1.158 315 H CA -0.131 55.661 56.048 -0.427 0.000 1.170 315 H CB 0.797 30.083 29.762 -0.793 0.000 1.539 315 H HN -0.105 nan 8.280 nan 0.000 0.634 316 L N 0.080 121.231 121.223 -0.120 0.000 2.349 316 L HA 0.174 4.512 4.340 -0.004 0.000 0.200 316 L C 0.422 177.344 176.870 0.088 0.000 1.064 316 L CA 0.534 55.417 54.840 0.071 0.000 0.821 316 L CB 0.168 42.265 42.059 0.064 0.000 1.027 316 L HN -0.044 nan 8.230 nan 0.000 0.476 317 V N 1.300 121.219 119.914 0.008 0.000 2.644 317 V HA 0.279 4.396 4.120 -0.004 0.000 0.305 317 V C 1.517 177.608 176.094 -0.005 0.000 1.053 317 V CA 1.183 63.484 62.300 0.002 0.000 1.186 317 V CB -0.104 31.703 31.823 -0.026 0.000 0.895 317 V HN 0.746 nan 8.190 nan 0.000 0.490 318 G N 4.104 112.902 108.800 -0.004 0.000 2.205 318 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.261 318 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.261 318 G C 0.639 175.511 174.900 -0.047 0.000 0.980 318 G CA 0.544 45.630 45.100 -0.024 0.000 0.632 318 G HN 0.667 nan 8.290 nan 0.000 0.533 319 N N -1.190 117.489 118.700 -0.036 0.000 2.557 319 N HA 0.243 4.981 4.740 -0.004 0.000 0.217 319 N C -0.016 175.248 175.510 -0.409 0.000 1.062 319 N CA 0.873 53.810 53.050 -0.188 0.000 0.863 319 N CB 0.600 39.051 38.487 -0.060 0.000 1.390 319 N HN 0.427 nan 8.380 nan 0.000 0.445 320 Y N 0.815 121.132 120.300 0.028 0.000 2.553 320 Y HA 0.360 4.908 4.550 -0.004 0.000 0.347 320 Y C -0.492 175.422 175.900 0.023 0.000 1.019 320 Y CA -1.193 56.927 58.100 0.035 0.000 1.032 320 Y CB 1.273 39.763 38.460 0.050 0.000 1.284 320 Y HN -0.238 nan 8.280 nan 0.000 0.466 321 D N 1.347 121.853 120.400 0.176 0.000 2.302 321 D HA 0.465 5.103 4.640 -0.004 0.000 0.248 321 D C -0.821 175.536 176.300 0.096 0.000 1.094 321 D CA 0.172 54.233 54.000 0.102 0.000 0.897 321 D CB 1.824 42.668 40.800 0.073 0.000 1.200 321 D HN 0.199 nan 8.370 nan 0.000 0.429 322 V N 2.598 122.548 119.914 0.059 0.000 2.709 322 V HA 0.421 4.539 4.120 -0.004 0.000 0.308 322 V C 0.124 176.219 176.094 0.002 0.000 1.062 322 V CA -0.769 61.547 62.300 0.028 0.000 0.901 322 V CB 1.971 33.817 31.823 0.040 0.000 1.003 322 V HN 0.342 nan 8.190 nan 0.000 0.425 323 L N 0.000 121.200 121.223 -0.038 0.000 2.949 323 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 323 L CA 0.000 54.815 54.840 -0.043 0.000 0.813 323 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502