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 2gx2_1_J DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTTVF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMNYEDGGIC DATA SEQUENCE NATNDITLDG DCYIYEIRFD GVNFPANGPV MQKRTVKWEP STEKLYVRDG DATA SEQUENCE VLKGDVNMAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHFV DHHIEIKSHD DATA SEQUENCE KDYSNVNLHE HAEAHSELP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.653 174.600 0.088 0.000 1.055 2 S CA 0.000 58.254 58.200 0.091 0.000 1.107 2 S CB 0.000 63.233 63.200 0.056 0.000 0.593 3 V N 1.874 121.838 119.914 0.083 0.000 3.041 3 V HA 0.308 4.428 4.120 0.000 0.000 0.260 3 V C 0.172 176.283 176.094 0.029 0.000 1.105 3 V CA 0.788 63.122 62.300 0.057 0.000 1.125 3 V CB -0.377 31.493 31.823 0.078 0.000 0.730 3 V HN 0.594 nan 8.190 nan 0.000 0.479 4 I N 2.785 123.398 120.570 0.072 0.000 2.301 4 I HA 0.388 4.558 4.170 0.000 0.000 0.292 4 I C 0.154 176.366 176.117 0.158 0.000 1.046 4 I CA -0.245 61.067 61.300 0.020 0.000 1.282 4 I CB 0.696 38.662 38.000 -0.057 0.000 1.409 4 I HN 0.161 nan 8.210 nan 0.000 0.484 5 K N 8.824 129.277 120.400 0.088 0.000 2.098 5 K HA 0.383 4.703 4.320 0.000 0.000 0.261 5 K C -1.479 175.271 176.600 0.249 0.000 0.987 5 K CA -1.984 54.406 56.287 0.170 0.000 0.916 5 K CB 0.886 33.428 32.500 0.070 0.000 1.039 5 K HN 0.224 nan 8.250 nan 0.000 0.455 6 P HA -0.130 nan 4.420 nan 0.000 0.221 6 P C -0.572 176.862 177.300 0.224 0.000 1.145 6 P CA 1.264 64.583 63.100 0.365 0.000 0.795 6 P CB 0.466 32.314 31.700 0.247 0.000 0.775 7 D N 0.175 120.668 120.400 0.155 0.000 2.620 7 D HA 0.398 5.038 4.640 0.000 0.000 0.252 7 D C 0.059 176.419 176.300 0.099 0.000 1.207 7 D CA -0.135 53.940 54.000 0.125 0.000 0.884 7 D CB 1.750 42.602 40.800 0.087 0.000 1.262 7 D HN 0.011 nan 8.370 nan 0.000 0.552 8 M N 0.992 120.682 119.600 0.149 0.000 2.619 8 M HA 0.405 4.885 4.480 0.000 0.000 0.297 8 M C -0.118 176.272 176.300 0.150 0.000 1.229 8 M CA -0.830 54.532 55.300 0.104 0.000 0.860 8 M CB 3.082 35.722 32.600 0.067 0.000 1.741 8 M HN -0.137 nan 8.290 nan 0.000 0.462 9 K N 1.088 121.526 120.400 0.063 0.000 2.168 9 K HA 0.826 5.146 4.320 0.000 0.000 0.239 9 K C -1.136 175.536 176.600 0.120 0.000 0.999 9 K CA -0.700 55.623 56.287 0.060 0.000 0.900 9 K CB 1.751 34.248 32.500 -0.005 0.000 1.111 9 K HN 0.530 nan 8.250 nan 0.000 0.452 10 I N 1.241 121.834 120.570 0.038 0.000 2.569 10 I HA 0.299 4.469 4.170 0.000 0.000 0.290 10 I C -0.987 175.048 176.117 -0.136 0.000 1.088 10 I CA -0.741 60.531 61.300 -0.047 0.000 1.047 10 I CB 2.134 40.089 38.000 -0.075 0.000 1.237 10 I HN 0.344 nan 8.210 nan 0.000 0.421 11 K N 6.839 127.115 120.400 -0.207 0.000 2.443 11 K HA 0.781 5.101 4.320 0.000 0.000 0.252 11 K C -1.560 174.931 176.600 -0.183 0.000 0.933 11 K CA -0.701 55.504 56.287 -0.138 0.000 0.792 11 K CB 2.823 35.286 32.500 -0.062 0.000 1.185 11 K HN 0.449 nan 8.250 nan 0.000 0.425 12 L N -0.863 120.314 121.223 -0.077 0.000 2.479 12 L HA 0.695 5.035 4.340 0.000 0.000 0.255 12 L C -1.295 175.644 176.870 0.115 0.000 1.026 12 L CA -0.864 54.007 54.840 0.051 0.000 0.842 12 L CB 2.142 44.301 42.059 0.168 0.000 1.444 12 L HN 0.607 nan 8.230 nan 0.000 0.409 13 R N 2.192 122.795 120.500 0.172 0.000 2.510 13 R HA 0.673 5.013 4.340 0.000 0.000 0.287 13 R C -1.851 174.558 176.300 0.181 0.000 1.084 13 R CA -0.610 55.584 56.100 0.156 0.000 0.934 13 R CB 1.704 32.059 30.300 0.092 0.000 1.201 13 R HN 1.011 nan 8.270 nan 0.000 0.431 14 M N 3.799 123.537 119.600 0.230 0.000 2.294 14 M HA 0.415 4.895 4.480 0.000 0.000 0.335 14 M C -1.297 175.008 176.300 0.008 0.000 1.079 14 M CA -0.233 55.163 55.300 0.159 0.000 0.982 14 M CB 1.683 34.453 32.600 0.283 0.000 1.651 14 M HN 0.613 nan 8.290 nan 0.000 0.437 15 E N 3.265 123.408 120.200 -0.096 0.000 2.199 15 E HA 0.709 5.060 4.350 0.000 0.000 0.265 15 E C -0.619 175.788 176.600 -0.322 0.000 0.882 15 E CA -0.661 55.614 56.400 -0.209 0.000 0.759 15 E CB 2.351 31.986 29.700 -0.108 0.000 1.148 15 E HN 0.963 nan 8.360 nan 0.000 0.412 16 G N 1.118 109.523 108.800 -0.659 0.000 2.650 16 G HA2 0.781 4.741 3.960 0.000 0.000 0.310 16 G HA3 0.781 4.741 3.960 0.000 0.000 0.310 16 G C -1.713 172.951 174.900 -0.393 0.000 1.270 16 G CA -0.168 44.630 45.100 -0.504 0.000 0.810 16 G HN 0.585 nan 8.290 nan 0.000 0.493 17 A N -1.478 121.417 122.820 0.126 0.000 2.594 17 A HA 0.708 5.028 4.320 0.000 0.000 0.296 17 A C -1.767 176.043 177.584 0.377 0.000 1.061 17 A CA -0.386 51.860 52.037 0.348 0.000 0.689 17 A CB 1.710 20.799 19.000 0.149 0.000 1.280 17 A HN 1.574 nan 8.150 nan 0.000 0.406 18 V N 2.559 122.647 119.914 0.289 0.000 2.483 18 V HA 0.422 4.542 4.120 0.000 0.000 0.297 18 V C -0.076 176.119 176.094 0.168 0.000 1.027 18 V CA -0.543 61.812 62.300 0.093 0.000 0.855 18 V CB 1.399 32.944 31.823 -0.463 0.000 0.995 18 V HN 1.024 nan 8.190 nan 0.000 0.424 19 N N 3.918 122.713 118.700 0.158 0.000 2.721 19 N HA -0.210 4.530 4.740 0.000 0.000 0.249 19 N C 1.158 176.670 175.510 0.003 0.000 1.072 19 N CA 1.826 54.950 53.050 0.125 0.000 0.710 19 N CB -1.149 37.457 38.487 0.198 0.000 0.993 19 N HN 1.552 nan 8.380 nan 0.000 0.547 20 G N -2.024 106.765 108.800 -0.018 0.000 2.179 20 G HA2 -0.348 3.612 3.960 0.000 0.000 0.260 20 G HA3 -0.348 3.612 3.960 0.000 0.000 0.260 20 G C -0.174 174.610 174.900 -0.193 0.000 0.977 20 G CA 0.564 45.586 45.100 -0.130 0.000 0.641 20 G HN 0.728 nan 8.290 nan 0.000 0.533 21 H N 2.183 121.344 119.070 0.152 0.000 2.640 21 H HA 0.462 5.018 4.556 0.000 0.000 0.297 21 H C -1.954 173.542 175.328 0.280 0.000 1.073 21 H CA -1.236 54.923 56.048 0.186 0.000 1.305 21 H CB 1.627 31.500 29.762 0.185 0.000 1.404 21 H HN 0.215 nan 8.280 nan 0.000 0.459 22 P HA 0.090 nan 4.420 nan 0.000 0.274 22 P C -0.856 176.682 177.300 0.396 0.000 1.231 22 P CA -0.102 63.156 63.100 0.263 0.000 0.790 22 P CB 1.029 32.805 31.700 0.128 0.000 0.951 23 F N -1.553 118.489 119.950 0.153 0.000 2.773 23 F HA 0.809 5.336 4.527 0.000 0.000 0.314 23 F C -2.126 173.752 175.800 0.130 0.000 1.160 23 F CA -1.366 56.723 58.000 0.148 0.000 0.920 23 F CB 0.842 39.959 39.000 0.196 0.000 1.323 23 F HN 0.522 nan 8.300 nan 0.000 0.457 24 A N 1.716 124.652 122.820 0.193 0.000 2.488 24 A HA 0.847 5.167 4.320 0.000 0.000 0.298 24 A C -1.771 175.967 177.584 0.256 0.000 1.044 24 A CA -0.671 51.421 52.037 0.092 0.000 0.693 24 A CB 1.398 20.430 19.000 0.053 0.000 1.272 24 A HN 0.846 nan 8.150 nan 0.000 0.402 25 I N 1.254 121.986 120.570 0.270 0.000 2.619 25 I HA 0.401 4.571 4.170 0.000 0.000 0.292 25 I C -0.476 175.767 176.117 0.209 0.000 1.100 25 I CA -0.315 61.159 61.300 0.290 0.000 1.043 25 I CB 2.491 40.771 38.000 0.466 0.000 1.239 25 I HN 0.735 nan 8.210 nan 0.000 0.420 26 E N 3.096 123.365 120.200 0.115 0.000 2.244 26 E HA 0.766 5.117 4.350 0.000 0.000 0.266 26 E C -0.519 176.079 176.600 -0.003 0.000 0.914 26 E CA -0.841 55.601 56.400 0.070 0.000 0.794 26 E CB 2.916 32.648 29.700 0.053 0.000 1.210 26 E HN 0.775 nan 8.360 nan 0.000 0.414 27 G N -0.009 108.779 108.800 -0.022 0.000 2.690 27 G HA2 0.582 4.542 3.960 0.000 0.000 0.293 27 G HA3 0.582 4.542 3.960 0.000 0.000 0.293 27 G C -1.196 173.666 174.900 -0.064 0.000 1.399 27 G CA -0.657 44.397 45.100 -0.077 0.000 0.890 27 G HN 0.375 nan 8.290 nan 0.000 0.485 28 V N -1.570 118.301 119.914 -0.071 0.000 2.760 28 V HA 1.047 5.167 4.120 0.000 0.000 0.309 28 V C 0.160 176.209 176.094 -0.076 0.000 1.077 28 V CA 0.029 62.289 62.300 -0.067 0.000 0.910 28 V CB 1.302 33.097 31.823 -0.047 0.000 1.008 28 V HN 1.800 nan 8.190 nan 0.000 0.424 29 G N 2.771 111.524 108.800 -0.078 0.000 2.682 29 G HA2 0.836 4.796 3.960 0.000 0.000 0.303 29 G HA3 0.836 4.796 3.960 0.000 0.000 0.303 29 G C -1.474 173.382 174.900 -0.073 0.000 1.341 29 G CA -0.316 44.729 45.100 -0.092 0.000 0.784 29 G HN 1.833 nan 8.290 nan 0.000 0.497 30 L N -2.841 118.318 121.223 -0.107 0.000 2.540 30 L HA 1.020 5.360 4.340 0.000 0.000 0.256 30 L C -0.225 176.552 176.870 -0.154 0.000 1.001 30 L CA -0.815 53.986 54.840 -0.064 0.000 0.843 30 L CB 1.923 43.962 42.059 -0.033 0.000 1.436 30 L HN 1.417 nan 8.230 nan 0.000 0.410 31 G N 0.780 109.543 108.800 -0.062 0.000 2.623 31 G HA2 0.495 4.455 3.960 0.000 0.000 0.290 31 G HA3 0.495 4.455 3.960 0.000 0.000 0.290 31 G C -2.024 173.013 174.900 0.229 0.000 1.437 31 G CA -0.915 44.113 45.100 -0.120 0.000 0.798 31 G HN 0.572 nan 8.290 nan 0.000 0.488 32 K N 1.778 122.317 120.400 0.232 0.000 2.414 32 K HA 0.310 4.630 4.320 0.000 0.000 0.251 32 K C -1.989 174.806 176.600 0.325 0.000 1.037 32 K CA -1.683 54.763 56.287 0.265 0.000 0.980 32 K CB 2.770 35.376 32.500 0.177 0.000 1.280 32 K HN 0.074 nan 8.250 nan 0.000 0.451 33 P HA -0.188 nan 4.420 nan 0.000 0.216 33 P C 0.498 177.711 177.300 -0.145 0.000 1.154 33 P CA 1.410 64.446 63.100 -0.107 0.000 0.865 33 P CB 0.115 31.510 31.700 -0.507 0.000 0.789 34 F N -0.706 119.331 119.950 0.146 0.000 2.456 34 F HA -0.022 4.505 4.527 0.000 0.000 0.298 34 F C 2.097 177.978 175.800 0.136 0.000 1.104 34 F CA 0.920 58.996 58.000 0.127 0.000 1.435 34 F CB -0.526 38.532 39.000 0.096 0.000 1.078 34 F HN -0.037 nan 8.300 nan 0.000 0.546 35 E N -0.367 120.001 120.200 0.281 0.000 2.447 35 E HA 0.124 4.474 4.350 0.000 0.000 0.195 35 E C 1.545 178.270 176.600 0.208 0.000 1.028 35 E CA 0.403 56.927 56.400 0.206 0.000 0.876 35 E CB 0.144 29.930 29.700 0.142 0.000 0.885 35 E HN 0.358 nan 8.360 nan 0.000 0.500 36 G N 2.402 111.344 108.800 0.237 0.000 2.221 36 G HA2 -0.303 3.657 3.960 0.000 0.000 0.265 36 G HA3 -0.303 3.657 3.960 0.000 0.000 0.265 36 G C -0.118 174.949 174.900 0.280 0.000 1.041 36 G CA 0.531 45.794 45.100 0.272 0.000 0.807 36 G HN 0.113 nan 8.290 nan 0.000 0.502 37 K N -0.179 120.334 120.400 0.189 0.000 2.318 37 K HA 0.666 4.986 4.320 0.000 0.000 0.249 37 K C 0.147 176.718 176.600 -0.049 0.000 0.942 37 K CA -0.713 55.616 56.287 0.070 0.000 0.808 37 K CB 1.812 34.297 32.500 -0.025 0.000 1.189 37 K HN 0.586 nan 8.250 nan 0.000 0.428 38 Q N -0.605 119.108 119.800 -0.146 0.000 2.522 38 Q HA 0.604 4.944 4.340 0.000 0.000 0.285 38 Q C -1.498 174.305 176.000 -0.329 0.000 0.982 38 Q CA -1.056 54.524 55.803 -0.370 0.000 0.805 38 Q CB 2.051 30.357 28.738 -0.720 0.000 1.457 38 Q HN 0.622 nan 8.270 nan 0.000 0.394 39 S N 0.905 116.364 115.700 -0.401 0.000 2.550 39 S HA 0.877 5.347 4.470 0.000 0.000 0.270 39 S C -0.674 173.743 174.600 -0.306 0.000 1.145 39 S CA -0.772 57.105 58.200 -0.539 0.000 0.852 39 S CB 1.719 64.389 63.200 -0.884 0.000 1.119 39 S HN 1.003 nan 8.310 nan 0.000 0.465 40 M N 0.189 119.655 119.600 -0.225 0.000 2.643 40 M HA 0.615 5.095 4.480 0.000 0.000 0.276 40 M C -2.504 173.742 176.300 -0.089 0.000 1.200 40 M CA -0.628 54.594 55.300 -0.128 0.000 0.863 40 M CB 2.004 34.551 32.600 -0.089 0.000 1.711 40 M HN 0.478 nan 8.290 nan 0.000 0.492 41 D N 3.036 123.388 120.400 -0.080 0.000 2.344 41 D HA 0.645 5.285 4.640 0.000 0.000 0.239 41 D C -1.223 175.024 176.300 -0.089 0.000 1.064 41 D CA -0.236 53.725 54.000 -0.065 0.000 0.829 41 D CB 2.539 43.310 40.800 -0.048 0.000 1.129 41 D HN 0.535 nan 8.370 nan 0.000 0.506 42 L N 2.139 123.303 121.223 -0.098 0.000 2.329 42 L HA 0.450 4.790 4.340 0.000 0.000 0.279 42 L C 0.180 177.030 176.870 -0.034 0.000 1.014 42 L CA -0.669 54.094 54.840 -0.127 0.000 0.814 42 L CB 1.532 43.450 42.059 -0.235 0.000 1.257 42 L HN -0.001 nan 8.230 nan 0.000 0.424 43 K N 2.480 122.879 120.400 -0.002 0.000 2.426 43 K HA 0.496 4.816 4.320 0.000 0.000 0.254 43 K C -1.129 175.529 176.600 0.098 0.000 0.936 43 K CA -0.816 55.495 56.287 0.040 0.000 0.801 43 K CB 2.762 35.276 32.500 0.022 0.000 1.139 43 K HN 0.214 nan 8.250 nan 0.000 0.424 44 V N 4.508 124.500 119.914 0.130 0.000 2.470 44 V HA 0.022 4.142 4.120 0.000 0.000 0.276 44 V C 0.932 177.102 176.094 0.127 0.000 1.040 44 V CA 0.140 62.542 62.300 0.171 0.000 1.008 44 V CB 0.768 32.692 31.823 0.168 0.000 0.990 44 V HN 0.706 nan 8.190 nan 0.000 0.477 45 K N 2.922 123.406 120.400 0.140 0.000 2.313 45 K HA 0.306 4.627 4.320 0.000 0.000 0.197 45 K C 0.357 177.019 176.600 0.103 0.000 1.061 45 K CA 0.495 56.843 56.287 0.102 0.000 0.980 45 K CB 0.738 33.292 32.500 0.089 0.000 0.888 45 K HN 0.737 nan 8.250 nan 0.000 0.502 46 E N -1.148 119.136 120.200 0.140 0.000 2.356 46 E HA 0.427 4.777 4.350 0.000 0.000 0.275 46 E C -0.306 176.411 176.600 0.196 0.000 0.904 46 E CA -0.284 56.198 56.400 0.136 0.000 0.757 46 E CB 2.125 31.891 29.700 0.110 0.000 1.232 46 E HN 0.150 nan 8.360 nan 0.000 0.442 47 G N 1.365 110.264 108.800 0.165 0.000 2.159 47 G HA2 -0.244 3.716 3.960 0.000 0.000 0.256 47 G HA3 -0.244 3.716 3.960 0.000 0.000 0.256 47 G C 0.455 175.428 174.900 0.121 0.000 0.977 47 G CA -0.091 45.123 45.100 0.189 0.000 0.652 47 G HN 0.737 nan 8.290 nan 0.000 0.531 48 G N 0.391 109.244 108.800 0.089 0.000 2.476 48 G HA2 0.653 4.613 3.960 0.000 0.000 0.269 48 G HA3 0.653 4.613 3.960 0.000 0.000 0.269 48 G C -1.075 173.833 174.900 0.013 0.000 1.195 48 G CA -0.254 44.867 45.100 0.036 0.000 0.843 48 G HN 0.386 nan 8.290 nan 0.000 0.545 49 P HA 0.241 nan 4.420 nan 0.000 0.280 49 P C -0.080 177.150 177.300 -0.118 0.000 1.244 49 P CA -0.452 62.623 63.100 -0.042 0.000 0.784 49 P CB 1.281 32.961 31.700 -0.033 0.000 0.913 50 L N 5.391 126.487 121.223 -0.212 0.000 2.559 50 L HA 0.041 4.381 4.340 0.000 0.000 0.274 50 L C -0.840 175.726 176.870 -0.507 0.000 1.205 50 L CA -0.986 53.543 54.840 -0.518 0.000 0.907 50 L CB -0.025 41.512 42.059 -0.870 0.000 1.153 50 L HN 0.343 nan 8.230 nan 0.000 0.490 51 P HA 0.043 nan 4.420 nan 0.000 0.257 51 P C -0.531 176.669 177.300 -0.167 0.000 1.325 51 P CA 0.249 63.218 63.100 -0.217 0.000 0.850 51 P CB -0.029 31.614 31.700 -0.095 0.000 1.324 52 F N -1.855 117.960 119.950 -0.224 0.000 2.640 52 F HA 0.808 5.335 4.527 0.000 0.000 0.324 52 F C -0.389 175.214 175.800 -0.328 0.000 1.077 52 F CA -2.424 55.405 58.000 -0.285 0.000 0.965 52 F CB 0.338 39.136 39.000 -0.337 0.000 1.351 52 F HN -0.214 nan 8.300 nan 0.000 0.487 53 A N 1.246 124.008 122.820 -0.097 0.000 2.515 53 A HA 0.078 4.398 4.320 0.000 0.000 0.263 53 A C 0.432 177.945 177.584 -0.118 0.000 1.096 53 A CA -0.136 51.780 52.037 -0.202 0.000 0.769 53 A CB -0.951 17.930 19.000 -0.199 0.000 1.040 53 A HN 0.977 nan 8.150 nan 0.000 0.505 54 Y N 1.897 121.925 120.300 -0.453 0.000 2.315 54 Y HA -0.243 4.307 4.550 0.000 0.000 0.288 54 Y C 1.621 177.498 175.900 -0.038 0.000 1.154 54 Y CA 2.390 60.308 58.100 -0.304 0.000 1.229 54 Y CB 0.163 38.307 38.460 -0.527 0.000 0.980 54 Y HN 0.796 nan 8.280 nan 0.000 0.540 55 D N 0.398 120.849 120.400 0.085 0.000 2.228 55 D HA -0.227 4.413 4.640 0.000 0.000 0.203 55 D C 2.118 178.662 176.300 0.407 0.000 0.988 55 D CA 1.811 55.920 54.000 0.181 0.000 0.864 55 D CB -0.508 40.196 40.800 -0.160 0.000 0.928 55 D HN 0.689 nan 8.370 nan 0.000 0.469 56 I N -2.175 118.545 120.570 0.250 0.000 2.756 56 I HA -0.133 4.037 4.170 0.000 0.000 0.262 56 I C 1.761 178.067 176.117 0.315 0.000 1.225 56 I CA 0.908 62.472 61.300 0.440 0.000 1.472 56 I CB -0.257 37.870 38.000 0.211 0.000 1.094 56 I HN -0.084 nan 8.210 nan 0.000 0.454 57 L N 1.122 122.337 121.223 -0.013 0.000 2.354 57 L HA 0.013 4.353 4.340 0.000 0.000 0.212 57 L C 2.847 179.686 176.870 -0.052 0.000 1.091 57 L CA 1.043 55.683 54.840 -0.332 0.000 0.828 57 L CB -0.882 40.806 42.059 -0.619 0.000 0.973 57 L HN 0.359 nan 8.230 nan 0.000 0.461 58 T N -2.537 112.208 114.554 0.319 0.000 2.699 58 T HA -0.261 4.089 4.350 0.000 0.000 0.268 58 T C 1.830 176.740 174.700 0.350 0.000 1.036 58 T CA 2.067 64.462 62.100 0.492 0.000 1.147 58 T CB -1.069 68.148 68.868 0.581 0.000 0.862 58 T HN 0.452 nan 8.240 nan 0.000 0.446 59 T N -0.719 113.972 114.554 0.229 0.000 3.113 59 T HA 0.155 4.505 4.350 0.000 0.000 0.263 59 T C 1.766 176.532 174.700 0.110 0.000 1.143 59 T CA 0.496 62.653 62.100 0.094 0.000 1.090 59 T CB -0.507 68.358 68.868 -0.005 0.000 0.922 59 T HN 0.326 nan 8.240 nan 0.000 0.521 60 V N -0.432 119.576 119.914 0.157 0.000 2.685 60 V HA 0.266 4.386 4.120 0.000 0.000 0.244 60 V C 1.294 177.556 176.094 0.280 0.000 1.054 60 V CA 0.233 62.695 62.300 0.269 0.000 1.076 60 V CB -0.595 31.331 31.823 0.171 0.000 0.725 60 V HN 0.437 nan 8.190 nan 0.000 0.467 66 R N 1.606 121.999 120.500 -0.179 0.000 2.357 66 R HA 0.036 4.376 4.340 0.000 0.000 0.202 66 R C 1.696 177.726 176.300 -0.451 0.000 1.047 66 R CA 1.208 56.946 56.100 -0.603 0.000 1.034 66 R CB -0.418 28.823 30.300 -1.765 0.000 0.875 66 R HN 0.522 nan 8.270 nan 0.000 0.473 67 V N -2.579 117.176 119.914 -0.264 0.000 2.759 67 V HA 0.011 4.131 4.120 0.000 0.000 0.256 67 V C 0.818 176.696 176.094 -0.360 0.000 1.080 67 V CA 1.071 63.200 62.300 -0.285 0.000 1.101 67 V CB -0.717 30.824 31.823 -0.469 0.000 0.698 67 V HN 0.051 nan 8.190 nan 0.000 0.477 68 F N 2.365 122.280 119.950 -0.058 0.000 2.606 68 F HA 0.746 5.273 4.527 0.000 0.000 0.347 68 F C 0.625 176.443 175.800 0.031 0.000 1.207 68 F CA 0.355 58.354 58.000 -0.002 0.000 1.306 68 F CB -0.123 38.896 39.000 0.033 0.000 1.657 68 F HN 0.291 nan 8.300 nan 0.000 0.606 69 A N 1.820 124.738 122.820 0.162 0.000 2.437 69 A HA 0.390 4.710 4.320 0.000 0.000 0.293 69 A C -0.749 176.952 177.584 0.196 0.000 1.038 69 A CA -0.992 51.127 52.037 0.138 0.000 0.708 69 A CB 1.049 20.100 19.000 0.085 0.000 1.251 69 A HN 0.333 nan 8.150 nan 0.000 0.409 70 K N 2.711 123.196 120.400 0.143 0.000 2.294 70 K HA 0.265 4.585 4.320 0.000 0.000 0.288 70 K C -1.502 175.160 176.600 0.103 0.000 1.072 70 K CA 0.230 56.621 56.287 0.173 0.000 0.960 70 K CB -0.041 32.563 32.500 0.173 0.000 1.043 70 K HN 0.619 nan 8.250 nan 0.000 0.455 71 Y N 5.098 125.463 120.300 0.108 0.000 2.341 71 Y HA 0.249 4.799 4.550 0.000 0.000 0.340 71 Y C -1.802 174.150 175.900 0.086 0.000 0.997 71 Y CA -2.054 56.093 58.100 0.079 0.000 1.149 71 Y CB 1.109 39.603 38.460 0.057 0.000 1.171 71 Y HN 0.623 nan 8.280 nan 0.000 0.494 72 P HA 0.078 nan 4.420 nan 0.000 0.272 72 P C 0.230 177.612 177.300 0.137 0.000 1.230 72 P CA -0.138 63.039 63.100 0.128 0.000 0.788 72 P CB 0.825 32.578 31.700 0.090 0.000 0.949 73 E N 0.966 121.226 120.200 0.100 0.000 2.265 73 E HA -0.192 4.158 4.350 0.000 0.000 0.196 73 E C 1.038 177.676 176.600 0.064 0.000 0.996 73 E CA 0.985 57.432 56.400 0.079 0.000 0.832 73 E CB -0.296 29.437 29.700 0.055 0.000 0.756 73 E HN 0.488 nan 8.360 nan 0.000 0.491 74 N N 0.756 119.494 118.700 0.064 0.000 2.383 74 N HA -0.006 4.734 4.740 0.000 0.000 0.192 74 N C 0.040 175.578 175.510 0.047 0.000 1.141 74 N CA 0.338 53.418 53.050 0.051 0.000 0.851 74 N CB 0.112 38.630 38.487 0.051 0.000 0.976 74 N HN 0.101 nan 8.380 nan 0.000 0.465 75 I N 0.598 121.205 120.570 0.062 0.000 2.466 75 I HA 0.234 4.404 4.170 0.000 0.000 0.289 75 I C -0.396 175.732 176.117 0.018 0.000 1.026 75 I CA -1.345 59.975 61.300 0.033 0.000 1.078 75 I CB 2.590 40.617 38.000 0.044 0.000 1.249 75 I HN -0.299 nan 8.210 nan 0.000 0.429 76 V N 4.614 124.488 119.914 -0.066 0.000 2.540 76 V HA -0.061 4.059 4.120 0.000 0.000 0.297 76 V C 0.322 176.257 176.094 -0.265 0.000 1.024 76 V CA 0.413 62.643 62.300 -0.115 0.000 1.105 76 V CB 0.461 32.230 31.823 -0.091 0.000 0.938 76 V HN 0.659 nan 8.190 nan 0.000 0.482 77 D N 3.867 124.060 120.400 -0.345 0.000 2.456 77 D HA 0.084 4.724 4.640 0.000 0.000 0.219 77 D C 0.570 176.588 176.300 -0.471 0.000 1.126 77 D CA -0.338 53.254 54.000 -0.679 0.000 0.890 77 D CB 0.525 41.004 40.800 -0.536 0.000 1.025 77 D HN 0.586 nan 8.370 nan 0.000 0.511 78 Y N 3.834 123.715 120.300 -0.699 0.000 2.207 78 Y HA -0.240 4.310 4.550 0.000 0.000 0.287 78 Y C 1.144 176.532 175.900 -0.853 0.000 1.156 78 Y CA 1.750 59.385 58.100 -0.775 0.000 1.182 78 Y CB -0.075 37.772 38.460 -1.023 0.000 0.979 78 Y HN 0.328 nan 8.280 nan 0.000 0.521 79 F N 0.072 119.802 119.950 -0.366 0.000 2.128 79 F HA -0.061 4.466 4.527 0.000 0.000 0.295 79 F C 2.262 177.953 175.800 -0.181 0.000 1.100 79 F CA 1.410 59.151 58.000 -0.433 0.000 1.260 79 F CB -0.678 38.076 39.000 -0.411 0.000 1.009 79 F HN -0.196 nan 8.300 nan 0.000 0.476 80 K N 0.160 120.557 120.400 -0.005 0.000 2.148 80 K HA -0.161 4.159 4.320 0.000 0.000 0.204 80 K C 1.983 178.621 176.600 0.064 0.000 1.050 80 K CA 1.143 57.473 56.287 0.072 0.000 0.942 80 K CB -0.315 32.173 32.500 -0.019 0.000 0.724 80 K HN 0.395 nan 8.250 nan 0.000 0.446 81 Q N 0.289 120.023 119.800 -0.109 0.000 2.224 81 Q HA -0.114 4.226 4.340 0.000 0.000 0.203 81 Q C 2.143 178.037 176.000 -0.176 0.000 0.970 81 Q CA 1.614 57.331 55.803 -0.144 0.000 0.865 81 Q CB -0.002 28.592 28.738 -0.241 0.000 0.922 81 Q HN 0.340 nan 8.270 nan 0.000 0.445 82 S N -0.337 115.188 115.700 -0.292 0.000 2.447 82 S HA -0.073 4.397 4.470 0.000 0.000 0.233 82 S C 0.511 174.898 174.600 -0.356 0.000 1.006 82 S CA 0.209 58.173 58.200 -0.394 0.000 0.957 82 S CB -0.217 62.653 63.200 -0.550 0.000 0.773 82 S HN 0.099 nan 8.310 nan 0.000 0.507 83 F N 2.613 122.572 119.950 0.014 0.000 2.370 83 F HA 0.396 4.923 4.527 0.000 0.000 0.319 83 F C -0.821 174.994 175.800 0.025 0.000 1.129 83 F CA -2.210 55.828 58.000 0.064 0.000 1.109 83 F CB 0.421 39.495 39.000 0.124 0.000 1.262 83 F HN -0.108 nan 8.300 nan 0.000 0.534 84 P HA -0.127 nan 4.420 nan 0.000 0.223 84 P C 0.669 178.098 177.300 0.216 0.000 1.151 84 P CA 1.306 64.579 63.100 0.287 0.000 0.787 84 P CB 0.207 31.998 31.700 0.152 0.000 0.788 85 E N 0.385 120.612 120.200 0.045 0.000 2.070 85 E HA 0.047 4.397 4.350 0.000 0.000 0.197 85 E C 1.460 177.993 176.600 -0.111 0.000 1.004 85 E CA 1.594 57.978 56.400 -0.027 0.000 0.805 85 E CB -0.878 28.783 29.700 -0.066 0.000 0.744 85 E HN 0.408 nan 8.360 nan 0.000 0.451 86 G N -0.987 107.550 108.800 -0.438 0.000 2.582 86 G HA2 -0.016 3.944 3.960 0.000 0.000 0.222 86 G HA3 -0.016 3.944 3.960 0.000 0.000 0.222 86 G C -0.970 173.740 174.900 -0.316 0.000 1.311 86 G CA -0.465 44.190 45.100 -0.742 0.000 0.915 86 G HN 0.417 nan 8.290 nan 0.000 0.528 87 Y N -2.086 118.031 120.300 -0.305 0.000 2.725 87 Y HA 0.864 5.414 4.550 0.000 0.000 0.333 87 Y C -0.112 175.817 175.900 0.048 0.000 1.242 87 Y CA -0.463 57.586 58.100 -0.084 0.000 1.059 87 Y CB 0.925 39.380 38.460 -0.008 0.000 1.306 87 Y HN 1.980 nan 8.280 nan 0.000 0.454 88 S N 0.896 116.622 115.700 0.043 0.000 2.595 88 S HA 0.846 5.316 4.470 0.000 0.000 0.281 88 S C -1.582 173.138 174.600 0.199 0.000 1.117 88 S CA -0.623 57.512 58.200 -0.109 0.000 0.873 88 S CB 2.189 65.326 63.200 -0.104 0.000 1.108 88 S HN 1.482 nan 8.310 nan 0.000 0.477 89 W N 0.115 121.407 121.300 -0.013 0.000 3.083 89 W HA 0.781 5.441 4.660 0.000 0.000 0.333 89 W C -1.568 174.880 176.519 -0.119 0.000 1.217 89 W CA -0.785 56.546 57.345 -0.024 0.000 1.170 89 W CB 0.835 30.303 29.460 0.013 0.000 1.437 89 W HN 0.752 nan 8.180 nan 0.000 0.557 90 E N 1.736 122.095 120.200 0.265 0.000 2.288 90 E HA 0.633 4.983 4.350 0.000 0.000 0.268 90 E C -1.199 175.494 176.600 0.155 0.000 0.885 90 E CA -1.095 55.379 56.400 0.123 0.000 0.767 90 E CB 3.523 33.219 29.700 -0.007 0.000 1.220 90 E HN 0.389 nan 8.360 nan 0.000 0.427 91 R N 1.033 121.592 120.500 0.099 0.000 2.604 91 R HA 0.375 4.715 4.340 0.000 0.000 0.270 91 R C -1.722 174.492 176.300 -0.143 0.000 1.052 91 R CA -0.488 55.578 56.100 -0.057 0.000 0.902 91 R CB 1.681 31.921 30.300 -0.099 0.000 1.233 91 R HN 0.672 nan 8.270 nan 0.000 0.455 92 S N 3.890 119.478 115.700 -0.187 0.000 2.519 92 S HA 0.556 5.026 4.470 0.000 0.000 0.309 92 S C -0.374 174.078 174.600 -0.247 0.000 1.100 92 S CA -0.925 57.162 58.200 -0.188 0.000 1.059 92 S CB 1.437 64.561 63.200 -0.125 0.000 1.008 92 S HN 0.551 nan 8.310 nan 0.000 0.478 93 M N 3.548 122.985 119.600 -0.272 0.000 2.043 93 M HA 0.351 4.831 4.480 0.000 0.000 0.322 93 M C -0.219 175.985 176.300 -0.160 0.000 0.962 93 M CA -0.161 54.951 55.300 -0.314 0.000 0.927 93 M CB 1.136 33.448 32.600 -0.480 0.000 1.466 93 M HN 0.824 nan 8.290 nan 0.000 0.412 94 N N 2.769 121.385 118.700 -0.139 0.000 2.500 94 N HA 0.282 5.022 4.740 0.000 0.000 0.236 94 N C -1.521 173.915 175.510 -0.123 0.000 1.022 94 N CA -0.411 52.592 53.050 -0.080 0.000 0.935 94 N CB 0.756 39.213 38.487 -0.050 0.000 1.147 94 N HN 0.454 nan 8.380 nan 0.000 0.512 95 Y N 1.303 121.607 120.300 0.007 0.000 2.336 95 Y HA 0.022 4.572 4.550 0.000 0.000 0.331 95 Y C 1.823 177.704 175.900 -0.031 0.000 1.211 95 Y CA -0.303 57.770 58.100 -0.045 0.000 1.346 95 Y CB 0.882 39.370 38.460 0.047 0.000 1.271 95 Y HN 0.587 nan 8.280 nan 0.000 0.538 96 E N -0.049 120.200 120.200 0.082 0.000 2.331 96 E HA -0.231 4.119 4.350 0.000 0.000 0.199 96 E C 0.338 177.042 176.600 0.173 0.000 1.008 96 E CA 1.554 58.022 56.400 0.112 0.000 0.843 96 E CB -0.179 29.584 29.700 0.106 0.000 0.761 96 E HN 0.764 nan 8.360 nan 0.000 0.507 97 D N -0.524 120.042 120.400 0.277 0.000 2.342 97 D HA 0.117 4.757 4.640 0.000 0.000 0.221 97 D C 1.280 177.650 176.300 0.117 0.000 1.101 97 D CA 0.372 54.504 54.000 0.219 0.000 0.837 97 D CB 0.517 41.489 40.800 0.288 0.000 0.938 97 D HN 0.340 nan 8.370 nan 0.000 0.508 98 G N -0.563 108.283 108.800 0.077 0.000 2.213 98 G HA2 -0.172 3.788 3.960 0.000 0.000 0.236 98 G HA3 -0.172 3.788 3.960 0.000 0.000 0.236 98 G C 0.702 175.519 174.900 -0.139 0.000 0.991 98 G CA -0.120 44.971 45.100 -0.014 0.000 0.629 98 G HN 0.767 nan 8.290 nan 0.000 0.517 99 G N 0.503 109.156 108.800 -0.245 0.000 2.365 99 G HA2 0.498 4.458 3.960 0.000 0.000 0.249 99 G HA3 0.498 4.458 3.960 0.000 0.000 0.249 99 G C -0.089 174.523 174.900 -0.481 0.000 1.288 99 G CA 0.145 44.682 45.100 -0.939 0.000 0.887 99 G HN 0.548 nan 8.290 nan 0.000 0.524 100 I N 1.289 121.577 120.570 -0.469 0.000 2.466 100 I HA 0.293 4.463 4.170 0.000 0.000 0.289 100 I C -0.483 175.578 176.117 -0.093 0.000 1.026 100 I CA -0.854 60.359 61.300 -0.145 0.000 1.078 100 I CB 1.322 39.243 38.000 -0.131 0.000 1.249 100 I HN 0.278 nan 8.210 nan 0.000 0.429 101 C N 5.078 124.374 119.300 -0.006 0.000 2.345 101 C HA 0.519 4.979 4.460 0.000 0.000 0.323 101 C C 0.232 175.032 174.990 -0.318 0.000 1.276 101 C CA -0.653 58.254 59.018 -0.185 0.000 1.543 101 C CB 0.876 28.550 27.740 -0.110 0.000 2.211 101 C HN 0.640 nan 8.230 nan 0.000 0.493 102 N N 1.710 120.177 118.700 -0.389 0.000 2.399 102 N HA 0.803 5.543 4.740 0.000 0.000 0.295 102 N C -0.584 174.699 175.510 -0.377 0.000 1.048 102 N CA 0.035 52.905 53.050 -0.301 0.000 0.886 102 N CB 1.888 40.252 38.487 -0.206 0.000 1.185 102 N HN 0.908 nan 8.380 nan 0.000 0.487 103 A N 0.545 123.225 122.820 -0.233 0.000 2.539 103 A HA 0.816 5.136 4.320 0.000 0.000 0.296 103 A C -0.578 176.908 177.584 -0.164 0.000 1.073 103 A CA -0.636 51.302 52.037 -0.165 0.000 0.700 103 A CB 1.171 20.167 19.000 -0.007 0.000 1.296 103 A HN 0.600 nan 8.150 nan 0.000 0.405 104 T N -1.064 113.282 114.554 -0.347 0.000 2.903 104 T HA 0.712 5.062 4.350 0.000 0.000 0.299 104 T C -0.906 173.287 174.700 -0.846 0.000 1.093 104 T CA -0.728 61.041 62.100 -0.552 0.000 1.002 104 T CB 1.661 70.339 68.868 -0.317 0.000 1.127 104 T HN 0.786 nan 8.240 nan 0.000 0.488 105 N N 0.771 118.764 118.700 -1.178 0.000 2.478 105 N HA 0.321 5.061 4.740 0.000 0.000 0.291 105 N C -2.191 172.888 175.510 -0.718 0.000 1.090 105 N CA -0.466 51.968 53.050 -1.027 0.000 0.911 105 N CB 1.854 39.428 38.487 -1.523 0.000 1.546 105 N HN 0.814 nan 8.380 nan 0.000 0.500 106 D N 3.972 124.143 120.400 -0.381 0.000 2.329 106 D HA 0.354 4.994 4.640 0.000 0.000 0.232 106 D C -0.683 175.531 176.300 -0.144 0.000 1.088 106 D CA -0.270 53.586 54.000 -0.240 0.000 0.835 106 D CB 0.821 41.542 40.800 -0.132 0.000 1.078 106 D HN 0.367 nan 8.370 nan 0.000 0.495 107 I N 4.034 124.496 120.570 -0.180 0.000 2.355 107 I HA 0.306 4.476 4.170 0.000 0.000 0.288 107 I C 0.463 176.695 176.117 0.192 0.000 0.999 107 I CA -0.557 60.765 61.300 0.037 0.000 1.163 107 I CB 1.543 39.483 38.000 -0.101 0.000 1.316 107 I HN 0.381 nan 8.210 nan 0.000 0.454 108 T N 3.560 118.301 114.554 0.312 0.000 2.927 108 T HA 0.759 5.109 4.350 0.000 0.000 0.286 108 T C -0.793 174.174 174.700 0.444 0.000 1.040 108 T CA -0.874 61.415 62.100 0.315 0.000 1.010 108 T CB 2.286 71.257 68.868 0.172 0.000 1.177 108 T HN 0.283 nan 8.240 nan 0.000 0.546 109 L N 1.285 122.718 121.223 0.349 0.000 2.381 109 L HA 0.694 5.034 4.340 0.000 0.000 0.274 109 L C -1.714 175.205 176.870 0.083 0.000 0.988 109 L CA -0.370 54.591 54.840 0.202 0.000 0.824 109 L CB 1.823 44.022 42.059 0.234 0.000 1.263 109 L HN 0.864 nan 8.230 nan 0.000 0.410 110 D N 4.077 124.482 120.400 0.008 0.000 2.446 110 D HA 0.604 5.244 4.640 0.000 0.000 0.251 110 D C 0.693 176.966 176.300 -0.045 0.000 1.137 110 D CA 0.877 54.876 54.000 -0.002 0.000 0.890 110 D CB 1.060 41.866 40.800 0.010 0.000 1.071 110 D HN 0.905 nan 8.370 nan 0.000 0.528 111 G N 4.648 113.423 108.800 -0.042 0.000 2.687 111 G HA2 -0.308 3.652 3.960 0.000 0.000 0.303 111 G HA3 -0.308 3.652 3.960 0.000 0.000 0.303 111 G C 0.519 175.352 174.900 -0.111 0.000 1.209 111 G CA 0.612 45.678 45.100 -0.056 0.000 0.968 111 G HN 0.635 nan 8.290 nan 0.000 0.549 112 D N -0.025 120.297 120.400 -0.130 0.000 2.513 112 D HA 0.330 4.970 4.640 0.000 0.000 0.222 112 D C 0.334 176.479 176.300 -0.258 0.000 1.210 112 D CA 0.579 54.466 54.000 -0.190 0.000 0.825 112 D CB -0.254 40.485 40.800 -0.102 0.000 1.037 112 D HN 0.704 nan 8.370 nan 0.000 0.506 113 C N 1.485 120.645 119.300 -0.232 0.000 2.319 113 C HA 0.536 4.996 4.460 0.000 0.000 0.323 113 C C -0.579 174.296 174.990 -0.191 0.000 1.277 113 C CA -0.666 58.242 59.018 -0.184 0.000 1.517 113 C CB -0.814 26.880 27.740 -0.077 0.000 2.206 113 C HN 0.210 nan 8.230 nan 0.000 0.486 114 Y N 5.847 126.153 120.300 0.009 0.000 2.359 114 Y HA 0.483 5.033 4.550 0.000 0.000 0.330 114 Y C 0.838 176.737 175.900 -0.003 0.000 1.143 114 Y CA -0.316 57.827 58.100 0.071 0.000 1.318 114 Y CB 0.486 39.073 38.460 0.212 0.000 1.234 114 Y HN 0.399 nan 8.280 nan 0.000 0.522 115 I N 4.529 125.264 120.570 0.275 0.000 2.362 115 I HA 0.190 4.360 4.170 0.000 0.000 0.289 115 I C -0.935 175.402 176.117 0.367 0.000 0.994 115 I CA -1.374 60.028 61.300 0.169 0.000 1.158 115 I CB 0.750 38.828 38.000 0.131 0.000 1.315 115 I HN 0.446 nan 8.210 nan 0.000 0.451 116 Y N 3.515 123.891 120.300 0.127 0.000 2.377 116 Y HA 0.429 4.979 4.550 0.000 0.000 0.339 116 Y C 0.544 176.466 175.900 0.037 0.000 1.011 116 Y CA -1.658 56.490 58.100 0.080 0.000 1.093 116 Y CB 1.308 39.843 38.460 0.125 0.000 1.201 116 Y HN 0.510 nan 8.280 nan 0.000 0.455 117 E N 4.213 124.491 120.200 0.131 0.000 2.149 117 E HA 0.496 4.846 4.350 0.000 0.000 0.255 117 E C -1.372 175.203 176.600 -0.042 0.000 0.888 117 E CA -0.210 56.215 56.400 0.041 0.000 0.742 117 E CB 0.580 30.280 29.700 -0.001 0.000 1.164 117 E HN 0.642 nan 8.360 nan 0.000 0.422 118 I N 3.175 123.742 120.570 -0.004 0.000 2.460 118 I HA 0.465 4.635 4.170 0.000 0.000 0.298 118 I C -0.155 175.920 176.117 -0.070 0.000 0.989 118 I CA -0.951 60.304 61.300 -0.076 0.000 1.173 118 I CB 1.717 39.722 38.000 0.009 0.000 1.338 118 I HN 0.315 nan 8.210 nan 0.000 0.456 119 R N 5.027 125.461 120.500 -0.110 0.000 2.621 119 R HA 0.580 4.921 4.340 0.000 0.000 0.292 119 R C -2.058 174.234 176.300 -0.014 0.000 0.969 119 R CA -0.556 55.498 56.100 -0.077 0.000 0.887 119 R CB 1.246 31.481 30.300 -0.108 0.000 1.180 119 R HN 0.466 nan 8.270 nan 0.000 0.450 120 F N 3.323 123.185 119.950 -0.146 0.000 2.557 120 F HA 0.514 5.041 4.527 0.000 0.000 0.316 120 F C -1.446 174.325 175.800 -0.049 0.000 1.141 120 F CA -0.574 57.377 58.000 -0.082 0.000 0.922 120 F CB 2.004 40.989 39.000 -0.025 0.000 1.194 120 F HN 0.523 nan 8.300 nan 0.000 0.443 121 D N 4.593 124.784 120.400 -0.348 0.000 2.575 121 D HA 0.369 5.009 4.640 0.000 0.000 0.250 121 D C -0.622 175.536 176.300 -0.237 0.000 1.279 121 D CA -0.354 53.557 54.000 -0.149 0.000 0.925 121 D CB 2.088 42.823 40.800 -0.109 0.000 1.261 121 D HN 0.771 nan 8.370 nan 0.000 0.567 122 G N 0.527 109.321 108.800 -0.009 0.000 2.416 122 G HA2 0.656 4.616 3.960 0.000 0.000 0.329 122 G HA3 0.656 4.616 3.960 0.000 0.000 0.329 122 G C -0.140 174.833 174.900 0.121 0.000 1.173 122 G CA -0.579 44.586 45.100 0.108 0.000 0.929 122 G HN 0.323 nan 8.290 nan 0.000 0.475 123 V N -0.644 119.265 119.914 -0.009 0.000 3.181 123 V HA 0.646 4.766 4.120 0.000 0.000 0.308 123 V C 0.401 176.368 176.094 -0.211 0.000 1.214 123 V CA -1.132 61.141 62.300 -0.046 0.000 1.053 123 V CB 1.296 33.083 31.823 -0.061 0.000 1.069 123 V HN 0.973 nan 8.190 nan 0.000 0.441 124 N N -0.659 117.977 118.700 -0.106 0.000 2.741 124 N HA -0.183 4.557 4.740 0.000 0.000 0.250 124 N C -1.046 174.363 175.510 -0.168 0.000 1.115 124 N CA 0.683 53.658 53.050 -0.126 0.000 0.724 124 N CB -1.088 37.313 38.487 -0.144 0.000 1.090 124 N HN 0.619 nan 8.380 nan 0.000 0.558 125 F N 1.145 121.102 119.950 0.012 0.000 2.424 125 F HA 0.303 4.830 4.527 0.000 0.000 0.356 125 F C -1.619 174.185 175.800 0.008 0.000 1.110 125 F CA -1.989 56.013 58.000 0.003 0.000 1.161 125 F CB 0.529 39.511 39.000 -0.030 0.000 1.115 125 F HN -0.152 nan 8.300 nan 0.000 0.507 126 P HA 0.048 nan 4.420 nan 0.000 0.265 126 P C 0.190 177.542 177.300 0.086 0.000 1.193 126 P CA 0.150 63.309 63.100 0.100 0.000 0.765 126 P CB 0.953 32.697 31.700 0.074 0.000 0.823 127 A N 4.044 126.902 122.820 0.064 0.000 1.948 127 A HA -0.230 4.090 4.320 0.000 0.000 0.220 127 A C 1.547 179.140 177.584 0.016 0.000 1.177 127 A CA 2.066 54.130 52.037 0.044 0.000 0.636 127 A CB -1.106 17.917 19.000 0.039 0.000 0.815 127 A HN 0.709 nan 8.150 nan 0.000 0.449 128 N N 0.019 118.725 118.700 0.009 0.000 2.322 128 N HA 0.204 4.944 4.740 0.000 0.000 0.194 128 N C 0.650 176.139 175.510 -0.036 0.000 1.126 128 N CA 0.566 53.609 53.050 -0.012 0.000 0.845 128 N CB -0.713 37.770 38.487 -0.007 0.000 0.976 128 N HN 0.287 nan 8.380 nan 0.000 0.475 129 G N 0.988 109.768 108.800 -0.034 0.000 2.599 129 G HA2 0.270 4.230 3.960 0.000 0.000 0.264 129 G HA3 0.270 4.230 3.960 0.000 0.000 0.264 129 G C -1.349 173.445 174.900 -0.177 0.000 1.200 129 G CA -1.220 43.825 45.100 -0.092 0.000 0.896 129 G HN 0.010 nan 8.290 nan 0.000 0.536 130 P HA -0.096 nan 4.420 nan 0.000 0.220 130 P C 1.819 178.935 177.300 -0.306 0.000 1.148 130 P CA 0.605 63.495 63.100 -0.350 0.000 0.803 130 P CB 0.213 31.581 31.700 -0.552 0.000 0.782 131 V N 0.108 119.824 119.914 -0.329 0.000 2.255 131 V HA -0.175 3.945 4.120 0.000 0.000 0.243 131 V C 2.664 178.621 176.094 -0.229 0.000 1.038 131 V CA 1.711 63.808 62.300 -0.339 0.000 1.008 131 V CB -1.072 30.361 31.823 -0.649 0.000 0.645 131 V HN 0.009 nan 8.190 nan 0.000 0.449 132 M N -0.461 119.044 119.600 -0.159 0.000 2.394 132 M HA -0.075 4.405 4.480 0.000 0.000 0.264 132 M C 1.912 178.167 176.300 -0.075 0.000 1.073 132 M CA 1.321 56.579 55.300 -0.070 0.000 1.111 132 M CB -1.092 31.506 32.600 -0.004 0.000 1.401 132 M HN 0.420 nan 8.290 nan 0.000 0.448 133 Q N 0.316 120.057 119.800 -0.097 0.000 2.360 133 Q HA 0.076 4.416 4.340 0.000 0.000 0.202 133 Q C -0.311 175.627 176.000 -0.103 0.000 0.915 133 Q CA -0.153 55.597 55.803 -0.087 0.000 0.943 133 Q CB 0.276 28.965 28.738 -0.081 0.000 1.064 133 Q HN 0.394 nan 8.270 nan 0.000 0.511 134 K N 0.687 121.006 120.400 -0.135 0.000 3.419 134 K HA -0.223 4.097 4.320 0.000 0.000 0.272 134 K C -0.020 176.505 176.600 -0.126 0.000 0.973 134 K CA 0.393 56.589 56.287 -0.152 0.000 0.749 134 K CB -0.860 31.551 32.500 -0.148 0.000 1.403 134 K HN 0.242 nan 8.250 nan 0.000 0.456 135 R N 0.279 120.695 120.500 -0.141 0.000 2.507 135 R HA 0.017 4.357 4.340 0.000 0.000 0.298 135 R C 0.443 176.668 176.300 -0.125 0.000 0.999 135 R CA 0.381 56.410 56.100 -0.119 0.000 1.082 135 R CB 0.620 30.846 30.300 -0.122 0.000 1.246 135 R HN 0.426 nan 8.270 nan 0.000 0.553 136 T N -3.104 111.365 114.554 -0.141 0.000 2.909 136 T HA 0.294 4.644 4.350 0.000 0.000 0.286 136 T C 1.175 175.815 174.700 -0.100 0.000 1.002 136 T CA -0.763 61.255 62.100 -0.136 0.000 1.074 136 T CB 2.159 70.918 68.868 -0.181 0.000 0.984 136 T HN -0.223 nan 8.240 nan 0.000 0.495 137 V N 1.740 121.607 119.914 -0.079 0.000 2.627 137 V HA 0.332 4.452 4.120 0.000 0.000 0.239 137 V C 0.652 176.745 176.094 -0.001 0.000 1.077 137 V CA 1.088 63.373 62.300 -0.026 0.000 1.103 137 V CB -0.614 31.201 31.823 -0.014 0.000 0.802 137 V HN 1.160 nan 8.190 nan 0.000 0.482 138 K N -1.850 118.539 120.400 -0.018 0.000 2.685 138 K HA 0.222 4.542 4.320 0.000 0.000 0.290 138 K C -2.151 174.480 176.600 0.051 0.000 1.018 138 K CA -0.853 55.462 56.287 0.046 0.000 0.860 138 K CB 0.568 33.160 32.500 0.154 0.000 1.498 138 K HN 0.016 nan 8.250 nan 0.000 0.390 139 W N 1.828 123.235 121.300 0.177 0.000 2.315 139 W HA 0.259 4.919 4.660 0.000 0.000 0.316 139 W C 0.411 177.009 176.519 0.132 0.000 1.211 139 W CA -0.258 57.177 57.345 0.151 0.000 1.201 139 W CB 0.965 30.507 29.460 0.137 0.000 1.184 139 W HN 0.321 nan 8.180 nan 0.000 0.544 140 E N 2.909 123.327 120.200 0.363 0.000 2.374 140 E HA 0.204 4.554 4.350 0.000 0.000 0.260 140 E C -1.984 174.660 176.600 0.075 0.000 1.101 140 E CA -1.631 54.874 56.400 0.175 0.000 0.907 140 E CB -0.063 29.702 29.700 0.109 0.000 1.014 140 E HN 0.021 nan 8.360 nan 0.000 0.427 141 P HA 0.005 nan 4.420 nan 0.000 0.270 141 P C -0.625 176.632 177.300 -0.073 0.000 1.223 141 P CA 0.203 63.194 63.100 -0.182 0.000 0.785 141 P CB 0.637 32.114 31.700 -0.371 0.000 0.923 142 S N -0.741 114.942 115.700 -0.029 0.000 2.671 142 S HA 0.704 5.174 4.470 0.000 0.000 0.277 142 S C -1.141 173.480 174.600 0.036 0.000 1.165 142 S CA -0.645 57.536 58.200 -0.031 0.000 0.822 142 S CB 1.269 64.403 63.200 -0.110 0.000 1.150 142 S HN 0.223 nan 8.310 nan 0.000 0.479 143 T N 1.379 115.950 114.554 0.028 0.000 2.892 143 T HA 0.430 4.780 4.350 0.000 0.000 0.311 143 T C -0.874 173.881 174.700 0.092 0.000 1.033 143 T CA -0.421 61.724 62.100 0.075 0.000 0.991 143 T CB 1.027 69.923 68.868 0.047 0.000 0.981 143 T HN 0.700 nan 8.240 nan 0.000 0.457 144 E N 2.662 122.942 120.200 0.133 0.000 2.313 144 E HA 0.300 4.650 4.350 0.000 0.000 0.276 144 E C -0.713 175.908 176.600 0.035 0.000 1.031 144 E CA -0.727 55.725 56.400 0.087 0.000 0.857 144 E CB 0.553 30.350 29.700 0.162 0.000 1.040 144 E HN 0.170 nan 8.360 nan 0.000 0.408 145 K N 3.651 124.053 120.400 0.003 0.000 2.240 145 K HA 0.342 4.662 4.320 0.000 0.000 0.271 145 K C -1.157 175.276 176.600 -0.279 0.000 1.018 145 K CA -0.378 55.810 56.287 -0.165 0.000 0.874 145 K CB 0.963 33.478 32.500 0.023 0.000 1.098 145 K HN 0.324 nan 8.250 nan 0.000 0.458 146 L N 4.844 125.669 121.223 -0.663 0.000 2.322 146 L HA 0.568 4.908 4.340 0.000 0.000 0.281 146 L C -0.939 175.597 176.870 -0.557 0.000 1.014 146 L CA -0.795 53.703 54.840 -0.571 0.000 0.815 146 L CB 0.668 42.286 42.059 -0.734 0.000 1.247 146 L HN 0.556 nan 8.230 nan 0.000 0.421 147 Y N 0.623 120.694 120.300 -0.383 0.000 2.552 147 Y HA 0.771 5.321 4.550 0.000 0.000 0.337 147 Y C -0.910 174.931 175.900 -0.098 0.000 1.094 147 Y CA -1.668 56.323 58.100 -0.182 0.000 1.028 147 Y CB 0.651 39.123 38.460 0.020 0.000 1.321 147 Y HN 0.180 nan 8.280 nan 0.000 0.456 148 V N 3.257 123.172 119.914 0.002 0.000 2.732 148 V HA 0.623 4.743 4.120 0.000 0.000 0.297 148 V C -0.252 175.842 176.094 0.000 0.000 1.060 148 V CA -0.134 62.122 62.300 -0.073 0.000 1.038 148 V CB 1.189 32.998 31.823 -0.024 0.000 1.003 148 V HN 0.805 nan 8.190 nan 0.000 0.481 149 R N 2.775 123.237 120.500 -0.062 0.000 2.522 149 R HA 0.355 4.695 4.340 0.000 0.000 0.273 149 R C -0.902 175.384 176.300 -0.024 0.000 1.133 149 R CA -0.334 55.763 56.100 -0.005 0.000 0.969 149 R CB 0.802 31.097 30.300 -0.008 0.000 1.235 149 R HN 0.695 nan 8.270 nan 0.000 0.433 150 D N 3.763 124.164 120.400 0.001 0.000 2.708 150 D HA -0.180 4.460 4.640 0.000 0.000 0.236 150 D C 0.742 177.040 176.300 -0.004 0.000 1.146 150 D CA 2.265 56.265 54.000 -0.001 0.000 0.662 150 D CB -1.105 39.693 40.800 -0.004 0.000 1.059 150 D HN 1.126 nan 8.370 nan 0.000 0.428 151 G N -2.316 106.482 108.800 -0.003 0.000 2.184 151 G HA2 -0.249 3.711 3.960 0.000 0.000 0.264 151 G HA3 -0.249 3.711 3.960 0.000 0.000 0.264 151 G C 0.514 175.419 174.900 0.008 0.000 0.975 151 G CA 1.321 46.424 45.100 0.005 0.000 0.642 151 G HN 1.301 nan 8.290 nan 0.000 0.536 152 V N -2.828 117.067 119.914 -0.031 0.000 3.181 152 V HA 0.930 5.050 4.120 0.000 0.000 0.314 152 V C 0.099 176.057 176.094 -0.226 0.000 1.173 152 V CA -1.411 60.850 62.300 -0.065 0.000 1.052 152 V CB 1.997 33.812 31.823 -0.014 0.000 1.123 152 V HN 0.729 nan 8.190 nan 0.000 0.454 153 L N 1.999 122.985 121.223 -0.394 0.000 2.307 153 L HA 0.658 4.998 4.340 0.000 0.000 0.284 153 L C -0.173 176.560 176.870 -0.228 0.000 1.023 153 L CA -0.132 54.432 54.840 -0.460 0.000 0.810 153 L CB 1.086 42.588 42.059 -0.927 0.000 1.231 153 L HN 0.727 nan 8.230 nan 0.000 0.423 154 K N 3.509 123.661 120.400 -0.414 0.000 2.156 154 K HA 0.800 5.120 4.320 0.000 0.000 0.254 154 K C -0.401 175.978 176.600 -0.368 0.000 0.950 154 K CA -0.637 55.350 56.287 -0.500 0.000 0.849 154 K CB 1.950 33.853 32.500 -0.995 0.000 1.100 154 K HN 0.786 nan 8.250 nan 0.000 0.434 155 G N 1.953 110.664 108.800 -0.149 0.000 2.723 155 G HA2 0.432 4.392 3.960 0.000 0.000 0.295 155 G HA3 0.432 4.392 3.960 0.000 0.000 0.295 155 G C -1.343 173.563 174.900 0.010 0.000 1.464 155 G CA -0.444 44.672 45.100 0.025 0.000 1.012 155 G HN 0.335 nan 8.290 nan 0.000 0.522 156 D N 0.368 120.815 120.400 0.078 0.000 2.481 156 D HA 0.633 5.273 4.640 0.000 0.000 0.244 156 D C -0.836 175.489 176.300 0.042 0.000 1.057 156 D CA -0.346 53.706 54.000 0.085 0.000 0.848 156 D CB 2.769 43.663 40.800 0.157 0.000 1.388 156 D HN 0.380 nan 8.370 nan 0.000 0.475 157 V N 1.838 121.750 119.914 -0.004 0.000 2.891 157 V HA 0.358 4.478 4.120 0.000 0.000 0.304 157 V C -1.415 174.569 176.094 -0.185 0.000 1.171 157 V CA -0.759 61.481 62.300 -0.100 0.000 0.943 157 V CB 2.035 33.747 31.823 -0.185 0.000 1.037 157 V HN 0.495 nan 8.190 nan 0.000 0.427 158 N N 7.206 125.817 118.700 -0.149 0.000 2.406 158 N HA 0.467 5.207 4.740 0.000 0.000 0.251 158 N C -0.460 174.912 175.510 -0.230 0.000 1.069 158 N CA -0.381 52.578 53.050 -0.151 0.000 0.947 158 N CB 0.643 39.081 38.487 -0.082 0.000 1.111 158 N HN 0.539 nan 8.380 nan 0.000 0.497 159 M N 1.822 121.231 119.600 -0.319 0.000 2.537 159 M HA 0.643 5.123 4.480 0.000 0.000 0.324 159 M C -0.387 175.940 176.300 0.045 0.000 1.187 159 M CA -0.826 54.298 55.300 -0.293 0.000 0.993 159 M CB 1.632 33.721 32.600 -0.852 0.000 1.666 159 M HN 0.442 nan 8.290 nan 0.000 0.461 160 A N 2.764 125.737 122.820 0.255 0.000 2.459 160 A HA 0.766 5.086 4.320 0.000 0.000 0.296 160 A C -1.491 176.310 177.584 0.362 0.000 1.039 160 A CA -0.646 51.551 52.037 0.267 0.000 0.698 160 A CB 1.322 20.377 19.000 0.092 0.000 1.261 160 A HN 0.805 nan 8.150 nan 0.000 0.405 161 L N 2.552 123.894 121.223 0.198 0.000 2.282 161 L HA 0.462 4.802 4.340 0.000 0.000 0.288 161 L C 0.858 177.800 176.870 0.122 0.000 1.033 161 L CA -0.514 54.317 54.840 -0.014 0.000 0.807 161 L CB 1.949 43.870 42.059 -0.230 0.000 1.209 161 L HN 0.863 nan 8.230 nan 0.000 0.423 162 S N 4.128 119.857 115.700 0.049 0.000 2.565 162 S HA 0.562 5.032 4.470 0.000 0.000 0.276 162 S C -0.349 174.168 174.600 -0.139 0.000 1.326 162 S CA -0.778 57.317 58.200 -0.175 0.000 1.045 162 S CB 0.782 63.912 63.200 -0.115 0.000 0.918 162 S HN 0.428 nan 8.310 nan 0.000 0.505 163 L N 2.214 123.329 121.223 -0.181 0.000 2.344 163 L HA 0.421 4.761 4.340 0.000 0.000 0.272 163 L C 1.669 178.478 176.870 -0.101 0.000 1.035 163 L CA -0.778 53.992 54.840 -0.118 0.000 0.807 163 L CB 0.875 42.874 42.059 -0.100 0.000 1.237 163 L HN 0.785 nan 8.230 nan 0.000 0.442 164 E N 2.029 122.182 120.200 -0.078 0.000 2.058 164 E HA -0.177 4.173 4.350 0.000 0.000 0.194 164 E C 1.670 178.240 176.600 -0.050 0.000 0.997 164 E CA 1.506 57.873 56.400 -0.055 0.000 0.801 164 E CB -0.016 29.656 29.700 -0.047 0.000 0.746 164 E HN 0.942 nan 8.360 nan 0.000 0.450 165 G N 0.106 108.874 108.800 -0.053 0.000 2.848 165 G HA2 0.286 4.246 3.960 0.000 0.000 0.208 165 G HA3 0.286 4.246 3.960 0.000 0.000 0.208 165 G C 0.449 175.323 174.900 -0.042 0.000 1.152 165 G CA 0.376 45.451 45.100 -0.041 0.000 0.789 165 G HN 0.476 nan 8.290 nan 0.000 0.531 166 G N -2.092 106.671 108.800 -0.063 0.000 2.570 166 G HA2 0.508 4.468 3.960 0.000 0.000 0.686 166 G HA3 0.508 4.468 3.960 0.000 0.000 0.686 166 G C 0.390 175.238 174.900 -0.087 0.000 1.257 166 G CA -0.016 45.042 45.100 -0.071 0.000 0.846 166 G HN 2.124 nan 8.290 nan 0.000 0.627 167 G N -0.260 108.477 108.800 -0.106 0.000 2.725 167 G HA2 0.358 4.318 3.960 0.000 0.000 0.220 167 G HA3 0.358 4.318 3.960 0.000 0.000 0.220 167 G C -0.452 174.305 174.900 -0.240 0.000 1.357 167 G CA 0.761 45.827 45.100 -0.056 0.000 0.866 167 G HN 2.109 nan 8.290 nan 0.000 0.548 168 H N -1.897 117.219 119.070 0.076 0.000 2.865 168 H HA 0.637 5.193 4.556 0.000 0.000 0.372 168 H C -1.143 174.299 175.328 0.190 0.000 1.173 168 H CA -0.413 55.701 56.048 0.110 0.000 1.147 168 H CB 1.905 31.721 29.762 0.090 0.000 1.805 168 H HN 0.730 nan 8.280 nan 0.000 0.553 169 Y N 2.033 122.440 120.300 0.178 0.000 2.338 169 Y HA 0.395 4.945 4.550 0.000 0.000 0.328 169 Y C -0.820 175.209 175.900 0.215 0.000 0.965 169 Y CA -1.044 57.152 58.100 0.159 0.000 1.208 169 Y CB 0.499 39.021 38.460 0.105 0.000 1.132 169 Y HN 0.476 nan 8.280 nan 0.000 0.469 170 R N 4.086 124.608 120.500 0.038 0.000 2.459 170 R HA 0.514 4.854 4.340 0.000 0.000 0.281 170 R C -1.024 175.175 176.300 -0.169 0.000 1.050 170 R CA -0.286 55.795 56.100 -0.032 0.000 1.055 170 R CB 1.251 31.559 30.300 0.013 0.000 1.045 170 R HN 0.778 nan 8.270 nan 0.000 0.495 171 C N 1.965 121.194 119.300 -0.119 0.000 2.782 171 C HA 0.370 4.830 4.460 0.000 0.000 0.328 171 C C -1.498 173.421 174.990 -0.119 0.000 1.145 171 C CA -0.675 58.203 59.018 -0.234 0.000 1.358 171 C CB 1.608 29.108 27.740 -0.401 0.000 1.841 171 C HN 0.703 nan 8.230 nan 0.000 0.477 172 D N 4.006 124.372 120.400 -0.057 0.000 2.303 172 D HA 0.517 5.157 4.640 0.000 0.000 0.236 172 D C -0.720 175.692 176.300 0.187 0.000 1.068 172 D CA 0.043 54.051 54.000 0.014 0.000 0.830 172 D CB 0.867 41.661 40.800 -0.011 0.000 1.109 172 D HN 0.320 nan 8.370 nan 0.000 0.496 173 F N 1.613 121.454 119.950 -0.182 0.000 2.404 173 F HA 0.416 4.943 4.527 0.000 0.000 0.339 173 F C 0.807 176.519 175.800 -0.146 0.000 1.105 173 F CA -0.772 57.111 58.000 -0.195 0.000 1.087 173 F CB 1.158 40.007 39.000 -0.253 0.000 1.143 173 F HN -0.074 nan 8.300 nan 0.000 0.491 174 K N 2.321 122.713 120.400 -0.014 0.000 2.640 174 K HA 0.442 4.762 4.320 0.000 0.000 0.245 174 K C -1.049 175.465 176.600 -0.144 0.000 0.962 174 K CA -0.472 55.785 56.287 -0.050 0.000 0.896 174 K CB 1.968 34.447 32.500 -0.034 0.000 1.147 174 K HN 0.546 nan 8.250 nan 0.000 0.445 175 T N 1.099 115.527 114.554 -0.210 0.000 2.888 175 T HA 0.396 4.746 4.350 0.000 0.000 0.284 175 T C -0.310 174.130 174.700 -0.434 0.000 1.017 175 T CA -0.541 61.328 62.100 -0.385 0.000 1.022 175 T CB 1.721 70.186 68.868 -0.673 0.000 1.013 175 T HN 0.265 nan 8.240 nan 0.000 0.465 176 T N 2.894 117.220 114.554 -0.381 0.000 2.809 176 T HA 0.487 4.837 4.350 0.000 0.000 0.284 176 T C -1.177 173.402 174.700 -0.202 0.000 0.992 176 T CA -0.494 61.452 62.100 -0.256 0.000 0.957 176 T CB 0.240 69.041 68.868 -0.113 0.000 0.942 176 T HN 0.404 nan 8.240 nan 0.000 0.439 177 Y N 2.028 122.380 120.300 0.087 0.000 2.330 177 Y HA 0.547 5.097 4.550 0.000 0.000 0.336 177 Y C 0.689 176.721 175.900 0.221 0.000 1.036 177 Y CA -0.964 57.302 58.100 0.277 0.000 1.125 177 Y CB 1.298 39.919 38.460 0.269 0.000 1.194 177 Y HN 0.333 nan 8.280 nan 0.000 0.469 178 K N 2.414 123.118 120.400 0.506 0.000 2.579 178 K HA 0.679 4.999 4.320 0.000 0.000 0.250 178 K C -0.872 175.927 176.600 0.331 0.000 0.952 178 K CA -0.722 55.775 56.287 0.349 0.000 0.857 178 K CB 1.828 34.439 32.500 0.185 0.000 1.123 178 K HN 0.754 nan 8.250 nan 0.000 0.433 179 A N 2.527 125.482 122.820 0.225 0.000 2.425 179 A HA 0.120 4.440 4.320 0.000 0.000 0.249 179 A C 0.565 178.131 177.584 -0.030 0.000 1.084 179 A CA -0.126 51.875 52.037 -0.060 0.000 0.781 179 A CB 0.305 19.022 19.000 -0.472 0.000 1.019 179 A HN 0.809 nan 8.150 nan 0.000 0.490 180 K N 0.374 120.738 120.400 -0.060 0.000 2.486 180 K HA -0.027 4.293 4.320 0.000 0.000 0.194 180 K C 0.423 176.986 176.600 -0.062 0.000 1.033 180 K CA 1.190 57.448 56.287 -0.049 0.000 1.004 180 K CB -0.121 32.346 32.500 -0.054 0.000 0.798 180 K HN 0.784 nan 8.250 nan 0.000 0.495 181 K N -1.395 118.946 120.400 -0.098 0.000 2.495 181 K HA 0.335 4.655 4.320 0.000 0.000 0.268 181 K C -0.752 175.783 176.600 -0.109 0.000 1.008 181 K CA -0.983 55.251 56.287 -0.088 0.000 0.882 181 K CB 1.584 34.031 32.500 -0.089 0.000 1.443 181 K HN -0.328 nan 8.250 nan 0.000 0.447 182 V N 2.247 122.112 119.914 -0.081 0.000 2.450 182 V HA 0.181 4.301 4.120 0.000 0.000 0.281 182 V C 0.185 176.211 176.094 -0.113 0.000 1.019 182 V CA -0.186 62.068 62.300 -0.077 0.000 1.062 182 V CB 0.233 32.028 31.823 -0.047 0.000 0.979 182 V HN 0.583 nan 8.190 nan 0.000 0.477 183 V N 2.611 122.436 119.914 -0.148 0.000 3.074 183 V HA 0.590 4.710 4.120 0.000 0.000 0.314 183 V C -0.317 175.709 176.094 -0.114 0.000 1.117 183 V CA -1.148 61.039 62.300 -0.189 0.000 1.014 183 V CB 1.844 33.433 31.823 -0.390 0.000 1.057 183 V HN 0.758 nan 8.190 nan 0.000 0.438 184 Q N 1.265 121.003 119.800 -0.103 0.000 2.289 184 Q HA 0.413 4.753 4.340 0.000 0.000 0.273 184 Q C -0.949 175.043 176.000 -0.013 0.000 1.029 184 Q CA -0.206 55.566 55.803 -0.052 0.000 0.896 184 Q CB 0.723 29.428 28.738 -0.056 0.000 1.182 184 Q HN 0.750 nan 8.270 nan 0.000 0.385 185 L N 7.603 128.838 121.223 0.020 0.000 2.305 185 L HA 0.433 4.773 4.340 0.000 0.000 0.281 185 L C -1.775 175.101 176.870 0.011 0.000 1.085 185 L CA -1.877 52.989 54.840 0.044 0.000 0.813 185 L CB 0.628 42.704 42.059 0.030 0.000 1.157 185 L HN 0.627 nan 8.230 nan 0.000 0.436 186 P HA 0.226 nan 4.420 nan 0.000 0.278 186 P C -1.144 176.189 177.300 0.055 0.000 1.258 186 P CA -0.617 62.483 63.100 -0.001 0.000 0.811 186 P CB 1.278 32.957 31.700 -0.034 0.000 1.063 187 D N -0.540 119.905 120.400 0.075 0.000 2.423 187 D HA 0.116 4.756 4.640 0.000 0.000 0.255 187 D C -0.158 176.265 176.300 0.204 0.000 1.174 187 D CA -0.144 53.928 54.000 0.120 0.000 1.008 187 D CB 0.159 41.017 40.800 0.098 0.000 1.101 187 D HN 0.334 nan 8.370 nan 0.000 0.516 188 Y N 2.060 122.386 120.300 0.043 0.000 2.805 188 Y HA -0.053 4.497 4.550 0.000 0.000 0.331 188 Y C 0.694 176.522 175.900 -0.120 0.000 1.241 188 Y CA 0.927 58.995 58.100 -0.053 0.000 1.546 188 Y CB -0.098 38.300 38.460 -0.103 0.000 1.248 188 Y HN 0.328 nan 8.280 nan 0.000 0.559 189 H N 3.781 122.445 119.070 -0.677 0.000 2.933 189 H HA 0.487 5.043 4.556 0.000 0.000 0.310 189 H C -1.928 172.776 175.328 -1.041 0.000 1.351 189 H CA -1.283 54.353 56.048 -0.688 0.000 1.137 189 H CB 0.790 30.405 29.762 -0.245 0.000 1.853 189 H HN 0.486 nan 8.280 nan 0.000 0.539 190 F N -0.609 119.146 119.950 -0.325 0.000 2.593 190 F HA 0.609 5.136 4.527 0.000 0.000 0.320 190 F C -0.403 175.072 175.800 -0.541 0.000 1.060 190 F CA -1.119 56.583 58.000 -0.496 0.000 0.940 190 F CB 2.426 41.086 39.000 -0.567 0.000 1.268 190 F HN 0.270 nan 8.300 nan 0.000 0.475 191 V N 1.415 121.201 119.914 -0.212 0.000 2.488 191 V HA 0.274 4.394 4.120 0.000 0.000 0.293 191 V C -1.176 174.767 176.094 -0.250 0.000 1.027 191 V CA -0.850 61.276 62.300 -0.290 0.000 0.862 191 V CB 1.565 33.200 31.823 -0.314 0.000 1.008 191 V HN 0.610 nan 8.190 nan 0.000 0.428 192 D N 3.547 123.853 120.400 -0.156 0.000 2.304 192 D HA 0.416 5.056 4.640 0.000 0.000 0.250 192 D C -0.177 175.960 176.300 -0.271 0.000 1.107 192 D CA 0.198 54.151 54.000 -0.079 0.000 0.885 192 D CB 0.700 41.503 40.800 0.005 0.000 1.192 192 D HN 0.512 nan 8.370 nan 0.000 0.436 193 H N 0.896 119.948 119.070 -0.030 0.000 2.797 193 H HA 0.375 4.931 4.556 0.000 0.000 0.372 193 H C -0.727 174.644 175.328 0.071 0.000 1.168 193 H CA -0.464 55.585 56.048 0.003 0.000 1.163 193 H CB 2.172 31.919 29.762 -0.025 0.000 1.778 193 H HN 0.382 nan 8.280 nan 0.000 0.551 194 H N 1.466 120.634 119.070 0.164 0.000 3.221 194 H HA 0.250 4.806 4.556 0.000 0.000 0.324 194 H C -1.505 173.938 175.328 0.192 0.000 1.212 194 H CA -0.382 55.756 56.048 0.150 0.000 1.624 194 H CB 0.159 29.992 29.762 0.119 0.000 1.899 194 H HN 0.592 nan 8.280 nan 0.000 0.538 195 I N 3.535 124.355 120.570 0.417 0.000 2.392 195 I HA 0.411 4.581 4.170 0.000 0.000 0.295 195 I C -0.843 175.462 176.117 0.314 0.000 0.985 195 I CA -0.251 61.230 61.300 0.302 0.000 1.221 195 I CB 0.817 38.972 38.000 0.258 0.000 1.366 195 I HN 0.576 nan 8.210 nan 0.000 0.467 196 E N 7.130 127.467 120.200 0.228 0.000 2.343 196 E HA 0.411 4.761 4.350 0.000 0.000 0.278 196 E C -1.245 175.481 176.600 0.210 0.000 0.910 196 E CA -0.697 55.819 56.400 0.194 0.000 0.757 196 E CB 2.761 32.486 29.700 0.041 0.000 1.218 196 E HN 0.501 nan 8.360 nan 0.000 0.435 197 I N 3.554 124.251 120.570 0.211 0.000 2.291 197 I HA 0.086 4.256 4.170 0.000 0.000 0.292 197 I C 1.150 177.352 176.117 0.140 0.000 1.064 197 I CA -0.332 61.089 61.300 0.202 0.000 1.269 197 I CB 0.518 38.648 38.000 0.216 0.000 1.418 197 I HN 0.343 nan 8.210 nan 0.000 0.485 198 K N 3.539 124.000 120.400 0.102 0.000 2.167 198 K HA 0.039 4.359 4.320 0.000 0.000 0.203 198 K C 0.560 177.166 176.600 0.009 0.000 1.052 198 K CA 0.593 56.880 56.287 0.001 0.000 0.956 198 K CB 0.055 32.474 32.500 -0.136 0.000 0.735 198 K HN 0.734 nan 8.250 nan 0.000 0.451 199 S N -0.181 115.541 115.700 0.037 0.000 2.547 199 S HA 0.543 5.013 4.470 0.000 0.000 0.270 199 S C -1.141 173.443 174.600 -0.027 0.000 1.150 199 S CA -1.045 57.129 58.200 -0.043 0.000 0.850 199 S CB 1.577 64.732 63.200 -0.075 0.000 1.118 199 S HN 0.459 nan 8.310 nan 0.000 0.461 200 H N -1.324 117.622 119.070 -0.206 0.000 3.068 200 H HA 0.682 5.238 4.556 0.000 0.000 0.342 200 H C -1.504 173.614 175.328 -0.351 0.000 1.284 200 H CA -0.801 55.048 56.048 -0.332 0.000 1.181 200 H CB 0.313 29.734 29.762 -0.569 0.000 1.898 200 H HN 0.623 nan 8.280 nan 0.000 0.540 201 D N 0.806 121.050 120.400 -0.260 0.000 2.433 201 D HA 0.106 4.746 4.640 0.000 0.000 0.255 201 D C 1.261 177.436 176.300 -0.207 0.000 1.226 201 D CA -0.790 53.069 54.000 -0.235 0.000 1.015 201 D CB 1.067 41.785 40.800 -0.136 0.000 1.091 201 D HN 0.728 nan 8.370 nan 0.000 0.527 202 K N -0.403 119.907 120.400 -0.149 0.000 2.015 202 K HA -0.264 4.056 4.320 0.000 0.000 0.220 202 K C 0.682 177.262 176.600 -0.034 0.000 1.055 202 K CA 2.334 58.569 56.287 -0.087 0.000 0.951 202 K CB -0.321 32.146 32.500 -0.055 0.000 0.725 202 K HN 0.648 nan 8.250 nan 0.000 0.449 203 D N -1.749 118.649 120.400 -0.003 0.000 2.358 203 D HA -0.044 4.596 4.640 0.000 0.000 0.224 203 D C -0.498 175.915 176.300 0.189 0.000 1.123 203 D CA -0.298 53.756 54.000 0.090 0.000 0.833 203 D CB -0.388 40.434 40.800 0.037 0.000 0.946 203 D HN 0.418 nan 8.370 nan 0.000 0.505 204 Y N -0.729 119.541 120.300 -0.050 0.000 4.409 204 Y HA -0.322 4.228 4.550 0.000 0.000 0.228 204 Y C 1.934 177.762 175.900 -0.122 0.000 1.108 204 Y CA 0.540 58.541 58.100 -0.164 0.000 1.955 204 Y CB -2.569 35.721 38.460 -0.282 0.000 1.615 204 Y HN 0.217 nan 8.280 nan 0.000 0.665 205 S N -0.079 115.644 115.700 0.038 0.000 2.423 205 S HA -0.035 4.435 4.470 0.000 0.000 0.231 205 S C 0.663 175.273 174.600 0.018 0.000 1.014 205 S CA 1.055 59.282 58.200 0.045 0.000 0.965 205 S CB -0.023 63.190 63.200 0.021 0.000 0.785 205 S HN 0.474 nan 8.310 nan 0.000 0.495 206 N N 0.673 119.350 118.700 -0.039 0.000 2.399 206 N HA 0.438 5.178 4.740 0.000 0.000 0.284 206 N C -1.758 173.690 175.510 -0.103 0.000 1.025 206 N CA -0.264 52.752 53.050 -0.056 0.000 0.885 206 N CB 2.223 40.677 38.487 -0.054 0.000 1.339 206 N HN -0.025 nan 8.380 nan 0.000 0.487 207 V N 2.140 121.988 119.914 -0.109 0.000 2.760 207 V HA 0.369 4.489 4.120 0.000 0.000 0.309 207 V C -0.190 175.879 176.094 -0.042 0.000 1.077 207 V CA -0.994 61.233 62.300 -0.122 0.000 0.910 207 V CB 2.462 34.086 31.823 -0.331 0.000 1.008 207 V HN 0.625 nan 8.190 nan 0.000 0.424 208 N N 3.881 122.589 118.700 0.012 0.000 2.469 208 N HA 0.481 5.221 4.740 0.000 0.000 0.253 208 N C -1.549 174.051 175.510 0.150 0.000 0.970 208 N CA -0.421 52.665 53.050 0.061 0.000 0.940 208 N CB 1.736 40.271 38.487 0.079 0.000 1.128 208 N HN 0.553 nan 8.380 nan 0.000 0.503 209 L N 3.671 124.972 121.223 0.131 0.000 2.331 209 L HA 0.519 4.859 4.340 0.000 0.000 0.275 209 L C -1.196 175.760 176.870 0.144 0.000 1.022 209 L CA -0.345 54.615 54.840 0.199 0.000 0.812 209 L CB 1.369 43.546 42.059 0.197 0.000 1.257 209 L HN 0.607 nan 8.230 nan 0.000 0.435 210 H N 2.076 121.193 119.070 0.079 0.000 2.821 210 H HA 0.693 5.249 4.556 0.000 0.000 0.373 210 H C -1.285 174.091 175.328 0.081 0.000 1.165 210 H CA -0.693 55.383 56.048 0.047 0.000 1.154 210 H CB 1.858 31.629 29.762 0.014 0.000 1.765 210 H HN 0.587 nan 8.280 nan 0.000 0.549 211 E N 1.293 121.600 120.200 0.177 0.000 2.335 211 E HA 0.195 4.545 4.350 0.000 0.000 0.280 211 E C -1.729 175.010 176.600 0.233 0.000 0.918 211 E CA -0.800 55.720 56.400 0.201 0.000 0.765 211 E CB 1.860 31.678 29.700 0.196 0.000 1.218 211 E HN 0.601 nan 8.360 nan 0.000 0.425 212 H N 2.106 121.257 119.070 0.136 0.000 2.589 212 H HA 0.738 5.294 4.556 0.000 0.000 0.335 212 H C -1.867 173.530 175.328 0.116 0.000 1.019 212 H CA -0.334 55.785 56.048 0.119 0.000 1.213 212 H CB 1.393 31.219 29.762 0.107 0.000 1.472 212 H HN 0.536 nan 8.280 nan 0.000 0.508 213 A N 4.592 127.536 122.820 0.207 0.000 2.422 213 A HA 0.633 4.953 4.320 0.000 0.000 0.302 213 A C -1.073 176.462 177.584 -0.082 0.000 1.041 213 A CA -0.749 51.235 52.037 -0.089 0.000 0.708 213 A CB 1.413 20.334 19.000 -0.131 0.000 1.257 213 A HN 0.758 nan 8.150 nan 0.000 0.414 214 E N 0.835 120.924 120.200 -0.186 0.000 2.263 214 E HA 0.555 4.905 4.350 0.000 0.000 0.268 214 E C -0.537 175.989 176.600 -0.124 0.000 0.884 214 E CA -0.744 55.597 56.400 -0.098 0.000 0.766 214 E CB 2.321 31.994 29.700 -0.045 0.000 1.196 214 E HN 0.884 nan 8.360 nan 0.000 0.416 215 A N 2.816 125.479 122.820 -0.262 0.000 2.302 215 A HA 0.666 4.986 4.320 0.000 0.000 0.285 215 A C -0.700 176.824 177.584 -0.100 0.000 1.105 215 A CA -0.158 51.639 52.037 -0.400 0.000 0.816 215 A CB 0.150 18.465 19.000 -1.141 0.000 1.067 215 A HN 0.801 nan 8.150 nan 0.000 0.489 216 H N -1.572 117.489 119.070 -0.016 0.000 3.037 216 H HA 0.713 5.269 4.556 0.000 0.000 0.336 216 H C -0.845 174.645 175.328 0.270 0.000 1.323 216 H CA -0.306 55.792 56.048 0.084 0.000 1.159 216 H CB 0.916 30.710 29.762 0.052 0.000 1.882 216 H HN 0.708 nan 8.280 nan 0.000 0.535 217 S N 0.037 115.950 115.700 0.355 0.000 2.548 217 S HA 0.552 5.022 4.470 0.000 0.000 0.286 217 S C -0.665 174.159 174.600 0.374 0.000 1.098 217 S CA -0.667 57.764 58.200 0.385 0.000 0.930 217 S CB 1.694 65.026 63.200 0.220 0.000 1.070 217 S HN 0.970 nan 8.310 nan 0.000 0.480 218 E N 0.261 120.726 120.200 0.441 0.000 2.305 218 E HA -0.114 4.236 4.350 0.000 0.000 0.242 218 E C -0.682 176.006 176.600 0.148 0.000 1.143 218 E CA 0.226 56.793 56.400 0.277 0.000 0.716 218 E CB -1.885 27.915 29.700 0.167 0.000 1.255 218 E HN 0.647 nan 8.360 nan 0.000 0.391 219 L N 0.558 121.836 121.223 0.092 0.000 2.452 219 L HA 0.382 4.722 4.340 0.000 0.000 0.267 219 L C -0.541 176.314 176.870 -0.025 0.000 1.188 219 L CA -1.708 53.103 54.840 -0.047 0.000 0.821 219 L CB -0.400 41.529 42.059 -0.217 0.000 1.102 219 L HN 0.088 nan 8.230 nan 0.000 0.470 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P CA 0.000 63.051 63.100 -0.082 0.000 0.800 220 P CB 0.000 31.662 31.700 -0.063 0.000 0.726