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 2xfc_1_H DATA FIRST_RESID 1 DATA SEQUENCE YEHVTVIPNT VGVPYKTLVN RPGYSPMVLE MELLSVTLEP TLSLDYITcE DATA SEQUENCE YKTVIPSPYV KccGTAEcKD KNLPDYScKV FTGVYPFMWG GAYcFcDAEN DATA SEQUENCE TQLSEAHVEK SEScKTEFAS AYRAHTASAS AKLRVLYQGN NITVTAYANG DATA SEQUENCE DHAVTVKDAK FIVGPMSSAW TPFDNKIVVY KGDVYNMDYP PFGAGRPGQF DATA SEQUENCE GDIQSRTPES KDVYANTQLV LQRPAAGTVH VPYSQAPSGF KYWLKERGAS DATA SEQUENCE LQHTAPFGcQ IATNPVRAVN cAVGNMPISI DIPEAAFTRV VDAPSLTDMS DATA SEQUENCE cEVPAcTHSS DFGGVAIIKY AASKKGKcAV HSMTNAVTIR EAEIEVEGNS DATA SEQUENCE QLQISFSTAL ASAEFRVQVc STQVHcAAEc HPPKDHIVNY P 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 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.931 175.900 0.052 0.000 1.272 1 Y CA 0.000 58.086 58.100 -0.024 0.000 1.940 1 Y CB 0.000 38.343 38.460 -0.195 0.000 1.050 2 E N 5.031 124.903 120.200 -0.548 0.000 2.130 2 E HA 0.162 4.512 4.350 0.000 0.000 0.284 2 E C -1.511 174.746 176.600 -0.572 0.000 1.018 2 E CA -0.618 55.530 56.400 -0.420 0.000 0.817 2 E CB 0.546 30.078 29.700 -0.280 0.000 1.078 2 E HN 0.675 nan 8.360 nan 0.000 0.396 3 H N 3.421 122.293 119.070 -0.329 0.000 2.556 3 H HA 0.350 4.906 4.556 0.000 0.000 0.310 3 H C -1.329 173.934 175.328 -0.109 0.000 1.057 3 H CA -0.551 55.403 56.048 -0.157 0.000 1.264 3 H CB 0.782 30.576 29.762 0.054 0.000 1.404 3 H HN 0.172 nan 8.280 nan 0.000 0.462 4 V N 5.631 125.251 119.914 -0.491 0.000 2.417 4 V HA 0.435 4.555 4.120 0.000 0.000 0.291 4 V C 0.257 176.102 176.094 -0.415 0.000 1.024 4 V CA -0.463 61.633 62.300 -0.340 0.000 0.861 4 V CB 1.348 33.047 31.823 -0.206 0.000 0.985 4 V HN 0.931 nan 8.190 nan 0.000 0.436 5 T N 3.705 118.107 114.554 -0.253 0.000 2.841 5 T HA 0.744 5.094 4.350 0.000 0.000 0.296 5 T C -1.651 173.004 174.700 -0.075 0.000 1.166 5 T CA -0.337 61.672 62.100 -0.151 0.000 1.007 5 T CB 2.015 70.836 68.868 -0.077 0.000 1.253 5 T HN 0.341 nan 8.240 nan 0.000 0.511 6 V N 3.921 123.795 119.914 -0.066 0.000 2.525 6 V HA 0.611 4.731 4.120 0.000 0.000 0.299 6 V C -0.234 175.785 176.094 -0.125 0.000 1.034 6 V CA -0.810 61.445 62.300 -0.074 0.000 0.863 6 V CB 1.160 32.944 31.823 -0.066 0.000 0.999 6 V HN 0.851 nan 8.190 nan 0.000 0.423 7 I N 3.066 123.538 120.570 -0.164 0.000 2.603 7 I HA 0.804 4.974 4.170 0.000 0.000 0.300 7 I C -2.767 173.177 176.117 -0.290 0.000 1.017 7 I CA -2.776 58.307 61.300 -0.362 0.000 1.098 7 I CB 2.301 40.040 38.000 -0.436 0.000 1.279 7 I HN 0.341 nan 8.210 nan 0.000 0.437 8 P HA 0.093 nan 4.420 nan 0.000 0.271 8 P C -0.800 176.473 177.300 -0.046 0.000 1.218 8 P CA -0.193 62.822 63.100 -0.142 0.000 0.780 8 P CB 0.375 32.028 31.700 -0.080 0.000 0.901 9 N N 1.605 120.291 118.700 -0.022 0.000 2.971 9 N HA 0.060 4.800 4.740 0.000 0.000 0.294 9 N C -1.084 174.453 175.510 0.045 0.000 1.210 9 N CA 0.337 53.394 53.050 0.012 0.000 1.157 9 N CB -0.875 37.604 38.487 -0.013 0.000 1.450 9 N HN 0.177 nan 8.380 nan 0.000 0.527 10 T N 1.198 115.820 114.554 0.113 0.000 2.881 10 T HA 0.273 4.623 4.350 0.000 0.000 0.291 10 T C -0.218 174.566 174.700 0.140 0.000 0.990 10 T CA -0.573 61.604 62.100 0.129 0.000 0.976 10 T CB 1.372 70.336 68.868 0.161 0.000 0.970 10 T HN -0.092 nan 8.240 nan 0.000 0.438 11 V N 2.562 122.530 119.914 0.091 0.000 2.649 11 V HA 0.565 4.685 4.120 0.000 0.000 0.292 11 V C 1.408 177.532 176.094 0.050 0.000 1.055 11 V CA 0.860 63.201 62.300 0.069 0.000 1.023 11 V CB 0.987 32.842 31.823 0.054 0.000 0.992 11 V HN 1.267 nan 8.190 nan 0.000 0.480 12 G N 3.696 112.511 108.800 0.024 0.000 2.136 12 G HA2 -0.178 3.782 3.960 0.000 0.000 0.242 12 G HA3 -0.178 3.782 3.960 0.000 0.000 0.242 12 G C -0.149 174.715 174.900 -0.060 0.000 0.989 12 G CA 0.041 45.140 45.100 -0.001 0.000 0.682 12 G HN 0.837 nan 8.290 nan 0.000 0.522 13 V N 1.561 121.402 119.914 -0.122 0.000 2.326 13 V HA 0.478 4.598 4.120 0.000 0.000 0.281 13 V C -2.042 173.732 176.094 -0.533 0.000 1.015 13 V CA -1.814 60.289 62.300 -0.329 0.000 0.823 13 V CB 1.906 33.504 31.823 -0.376 0.000 1.009 13 V HN 0.137 nan 8.190 nan 0.000 0.436 14 P HA 0.364 nan 4.420 nan 0.000 0.282 14 P C -1.337 175.771 177.300 -0.319 0.000 1.262 14 P CA -0.118 62.846 63.100 -0.227 0.000 0.773 14 P CB 0.249 31.919 31.700 -0.051 0.000 0.879 15 Y N 1.537 121.889 120.300 0.087 0.000 2.377 15 Y HA 0.393 4.943 4.550 0.000 0.000 0.339 15 Y C 0.892 176.865 175.900 0.123 0.000 1.011 15 Y CA -0.637 57.522 58.100 0.099 0.000 1.093 15 Y CB 1.761 40.274 38.460 0.088 0.000 1.201 15 Y HN 0.049 nan 8.280 nan 0.000 0.455 16 K N 2.029 122.610 120.400 0.302 0.000 2.213 16 K HA 0.413 4.733 4.320 0.000 0.000 0.270 16 K C -0.577 176.218 176.600 0.325 0.000 1.002 16 K CA -0.409 56.045 56.287 0.278 0.000 0.868 16 K CB 1.960 34.617 32.500 0.263 0.000 1.093 16 K HN 0.657 nan 8.250 nan 0.000 0.454 17 T N 3.013 117.710 114.554 0.238 0.000 2.812 17 T HA 0.338 4.688 4.350 0.000 0.000 0.282 17 T C -1.245 173.429 174.700 -0.042 0.000 0.990 17 T CA -0.767 61.443 62.100 0.183 0.000 0.960 17 T CB 0.611 69.646 68.868 0.279 0.000 0.948 17 T HN 0.337 nan 8.240 nan 0.000 0.438 18 L N 7.061 128.160 121.223 -0.207 0.000 2.260 18 L HA 0.594 4.934 4.340 0.000 0.000 0.289 18 L C -0.719 176.050 176.870 -0.169 0.000 1.057 18 L CA -0.168 54.444 54.840 -0.380 0.000 0.811 18 L CB 0.816 42.456 42.059 -0.700 0.000 1.184 18 L HN 0.440 nan 8.230 nan 0.000 0.429 19 V N 5.266 125.043 119.914 -0.228 0.000 2.348 19 V HA 0.319 4.439 4.120 0.000 0.000 0.270 19 V C -0.045 176.059 176.094 0.016 0.000 1.037 19 V CA -0.499 61.707 62.300 -0.156 0.000 0.872 19 V CB 0.877 32.590 31.823 -0.183 0.000 1.002 19 V HN 0.811 nan 8.190 nan 0.000 0.464 20 N N 4.255 122.988 118.700 0.055 0.000 2.626 20 N HA 0.277 5.017 4.740 0.000 0.000 0.242 20 N C -0.308 175.071 175.510 -0.219 0.000 1.005 20 N CA -0.461 52.571 53.050 -0.029 0.000 0.905 20 N CB 0.723 39.215 38.487 0.009 0.000 1.128 20 N HN 0.619 nan 8.380 nan 0.000 0.512 21 R N 3.569 123.791 120.500 -0.464 0.000 2.234 21 R HA 0.384 4.724 4.340 0.000 0.000 0.324 21 R C -2.354 173.760 176.300 -0.310 0.000 1.054 21 R CA -1.736 53.836 56.100 -0.880 0.000 0.912 21 R CB 0.580 29.991 30.300 -1.481 0.000 1.030 21 R HN 0.364 nan 8.270 nan 0.000 0.455 22 P HA 0.030 nan 4.420 nan 0.000 0.263 22 P C 0.189 177.483 177.300 -0.009 0.000 1.195 22 P CA 0.796 63.858 63.100 -0.063 0.000 0.762 22 P CB 0.829 32.507 31.700 -0.037 0.000 0.799 23 G N 1.295 110.050 108.800 -0.075 0.000 2.159 23 G HA2 -0.242 3.718 3.960 0.000 0.000 0.256 23 G HA3 -0.242 3.718 3.960 0.000 0.000 0.256 23 G C -0.446 174.192 174.900 -0.436 0.000 0.977 23 G CA -0.293 44.674 45.100 -0.223 0.000 0.652 23 G HN 0.476 nan 8.290 nan 0.000 0.531 24 Y N 0.018 120.237 120.300 -0.136 0.000 2.512 24 Y HA 0.685 5.235 4.550 0.000 0.000 0.348 24 Y C 0.676 176.547 175.900 -0.049 0.000 0.990 24 Y CA -0.429 57.613 58.100 -0.098 0.000 1.033 24 Y CB 1.990 40.342 38.460 -0.180 0.000 1.259 24 Y HN 0.141 nan 8.280 nan 0.000 0.461 25 S N 3.559 119.342 115.700 0.140 0.000 2.552 25 S HA 0.161 4.631 4.470 0.000 0.000 0.289 25 S C -2.454 172.204 174.600 0.095 0.000 1.304 25 S CA -0.961 57.288 58.200 0.080 0.000 1.063 25 S CB 0.136 63.370 63.200 0.057 0.000 0.848 25 S HN 0.284 nan 8.310 nan 0.000 0.499 26 P HA 0.110 nan 4.420 nan 0.000 0.267 26 P C -0.626 176.680 177.300 0.010 0.000 1.200 26 P CA 0.118 63.233 63.100 0.024 0.000 0.772 26 P CB 0.351 32.049 31.700 -0.003 0.000 0.855 27 M N 2.905 122.498 119.600 -0.012 0.000 2.253 27 M HA 0.357 4.838 4.480 0.000 0.000 0.314 27 M C -1.544 174.698 176.300 -0.097 0.000 1.019 27 M CA -0.891 54.368 55.300 -0.068 0.000 0.932 27 M CB 1.438 33.966 32.600 -0.120 0.000 1.606 27 M HN -0.056 nan 8.290 nan 0.000 0.430 28 V N 6.556 126.428 119.914 -0.069 0.000 2.370 28 V HA 0.454 4.574 4.120 0.000 0.000 0.283 28 V C -0.426 175.664 176.094 -0.007 0.000 1.023 28 V CA -0.561 61.720 62.300 -0.032 0.000 0.857 28 V CB 1.379 33.233 31.823 0.052 0.000 0.985 28 V HN 0.782 nan 8.190 nan 0.000 0.443 29 L N 4.378 125.610 121.223 0.015 0.000 2.313 29 L HA 0.572 4.912 4.340 0.000 0.000 0.283 29 L C 0.110 177.050 176.870 0.116 0.000 1.013 29 L CA -0.326 54.557 54.840 0.071 0.000 0.816 29 L CB 1.983 44.095 42.059 0.088 0.000 1.236 29 L HN 0.642 nan 8.230 nan 0.000 0.419 30 E N 4.378 124.647 120.200 0.115 0.000 2.146 30 E HA 0.481 4.831 4.350 0.000 0.000 0.282 30 E C -1.207 175.473 176.600 0.134 0.000 0.989 30 E CA -0.513 55.959 56.400 0.121 0.000 0.799 30 E CB 1.041 30.788 29.700 0.079 0.000 1.088 30 E HN 0.502 nan 8.360 nan 0.000 0.397 31 M N 3.737 123.438 119.600 0.168 0.000 2.321 31 M HA 0.345 4.825 4.480 0.000 0.000 0.315 31 M C -0.717 175.684 176.300 0.168 0.000 1.052 31 M CA -0.540 54.863 55.300 0.171 0.000 0.936 31 M CB 2.166 34.893 32.600 0.212 0.000 1.639 31 M HN 0.418 nan 8.290 nan 0.000 0.433 32 E N 3.797 124.061 120.200 0.106 0.000 2.260 32 E HA 0.469 4.819 4.350 0.000 0.000 0.266 32 E C -1.936 174.704 176.600 0.067 0.000 0.887 32 E CA -0.524 55.920 56.400 0.073 0.000 0.777 32 E CB 1.837 31.546 29.700 0.015 0.000 1.205 32 E HN 0.677 nan 8.360 nan 0.000 0.414 33 L N 6.249 127.528 121.223 0.093 0.000 2.297 33 L HA 0.278 4.618 4.340 0.000 0.000 0.277 33 L C 0.921 177.821 176.870 0.050 0.000 1.040 33 L CA -0.252 54.628 54.840 0.067 0.000 0.867 33 L CB 0.635 42.747 42.059 0.088 0.000 1.244 33 L HN 0.600 nan 8.230 nan 0.000 0.433 34 L N 1.067 122.305 121.223 0.025 0.000 1.871 34 L HA -0.094 4.246 4.340 0.000 0.000 0.229 34 L C 1.341 178.228 176.870 0.028 0.000 1.092 34 L CA 1.061 55.914 54.840 0.021 0.000 0.815 34 L CB -0.564 41.500 42.059 0.008 0.000 0.891 34 L HN 0.706 nan 8.230 nan 0.000 0.428 35 S N -0.610 115.101 115.700 0.018 0.000 2.586 35 S HA 0.532 5.002 4.470 0.000 0.000 0.274 35 S C -0.530 174.085 174.600 0.025 0.000 1.281 35 S CA -0.849 57.364 58.200 0.022 0.000 1.035 35 S CB 1.528 64.736 63.200 0.014 0.000 0.962 35 S HN 0.096 nan 8.310 nan 0.000 0.512 36 V N 2.995 122.931 119.914 0.037 0.000 2.409 36 V HA 0.416 4.536 4.120 0.000 0.000 0.290 36 V C -0.224 175.903 176.094 0.055 0.000 1.017 36 V CA -0.549 61.777 62.300 0.044 0.000 0.841 36 V CB 1.431 33.286 31.823 0.053 0.000 1.003 36 V HN 1.061 nan 8.190 nan 0.000 0.426 37 T N 6.669 121.251 114.554 0.046 0.000 2.771 37 T HA 0.641 4.991 4.350 0.000 0.000 0.281 37 T C -0.265 174.476 174.700 0.068 0.000 0.982 37 T CA -0.255 61.878 62.100 0.054 0.000 0.978 37 T CB 1.028 69.912 68.868 0.027 0.000 0.930 37 T HN 0.369 nan 8.240 nan 0.000 0.447 38 L N 3.382 124.663 121.223 0.097 0.000 2.313 38 L HA 0.405 4.745 4.340 0.000 0.000 0.273 38 L C 0.469 177.392 176.870 0.088 0.000 1.028 38 L CA -0.395 54.506 54.840 0.101 0.000 0.871 38 L CB 0.868 43.006 42.059 0.131 0.000 1.242 38 L HN 0.602 nan 8.230 nan 0.000 0.434 39 E N 5.996 126.211 120.200 0.024 0.000 2.055 39 E HA 0.312 4.662 4.350 0.000 0.000 0.274 39 E C -2.351 174.189 176.600 -0.100 0.000 0.949 39 E CA -1.852 54.516 56.400 -0.054 0.000 0.775 39 E CB 1.285 30.955 29.700 -0.050 0.000 1.097 39 E HN 0.207 nan 8.360 nan 0.000 0.404 40 P HA 0.090 nan 4.420 nan 0.000 0.277 40 P C -0.685 176.453 177.300 -0.270 0.000 1.240 40 P CA -0.459 62.515 63.100 -0.210 0.000 0.798 40 P CB 0.985 32.531 31.700 -0.256 0.000 0.979 41 T N 2.805 117.193 114.554 -0.276 0.000 2.779 41 T HA 0.317 4.667 4.350 0.000 0.000 0.296 41 T C 0.364 174.762 174.700 -0.503 0.000 0.938 41 T CA -0.083 61.830 62.100 -0.311 0.000 1.119 41 T CB -0.290 68.467 68.868 -0.185 0.000 0.891 41 T HN 0.176 nan 8.240 nan 0.000 0.526 42 L N 2.572 123.586 121.223 -0.348 0.000 2.322 42 L HA 0.634 4.974 4.340 0.000 0.000 0.279 42 L C 0.527 177.368 176.870 -0.048 0.000 1.036 42 L CA -0.706 53.961 54.840 -0.288 0.000 0.807 42 L CB 1.700 43.454 42.059 -0.509 0.000 1.226 42 L HN 0.530 nan 8.230 nan 0.000 0.433 43 S N 3.000 118.780 115.700 0.133 0.000 2.774 43 S HA 0.383 4.853 4.470 0.000 0.000 0.297 43 S C -0.840 173.920 174.600 0.267 0.000 1.143 43 S CA -0.634 57.698 58.200 0.219 0.000 1.090 43 S CB 0.839 64.202 63.200 0.272 0.000 1.019 43 S HN 0.450 nan 8.310 nan 0.000 0.482 44 L N 5.074 126.435 121.223 0.230 0.000 2.500 44 L HA 0.348 4.688 4.340 0.000 0.000 0.272 44 L C 0.738 177.591 176.870 -0.029 0.000 1.149 44 L CA 0.766 55.603 54.840 -0.006 0.000 0.897 44 L CB 0.465 42.489 42.059 -0.058 0.000 1.178 44 L HN 0.640 nan 8.230 nan 0.000 0.473 45 D N 3.534 123.881 120.400 -0.088 0.000 2.144 45 D HA 0.052 4.692 4.640 0.000 0.000 0.207 45 D C -0.549 175.819 176.300 0.114 0.000 0.970 45 D CA 1.757 55.784 54.000 0.046 0.000 0.853 45 D CB 0.174 41.072 40.800 0.164 0.000 1.007 45 D HN 0.606 nan 8.370 nan 0.000 0.469 46 Y N -2.192 118.060 120.300 -0.079 0.000 2.750 46 Y HA 0.488 5.038 4.550 0.000 0.000 0.335 46 Y C -1.543 174.283 175.900 -0.122 0.000 1.252 46 Y CA -1.398 56.689 58.100 -0.021 0.000 1.064 46 Y CB 0.858 39.450 38.460 0.221 0.000 1.321 46 Y HN -0.348 nan 8.280 nan 0.000 0.451 47 I N 1.633 122.298 120.570 0.158 0.000 2.493 47 I HA 0.554 4.724 4.170 0.000 0.000 0.298 47 I C -0.351 175.837 176.117 0.117 0.000 0.998 47 I CA -0.475 60.863 61.300 0.063 0.000 1.137 47 I CB 1.770 39.761 38.000 -0.015 0.000 1.310 47 I HN 0.858 nan 8.210 nan 0.000 0.445 48 T N 4.998 119.542 114.554 -0.017 0.000 2.900 48 T HA 0.785 5.135 4.350 0.000 0.000 0.295 48 T C -0.635 173.838 174.700 -0.378 0.000 1.044 48 T CA -0.228 61.764 62.100 -0.180 0.000 0.995 48 T CB 1.026 69.668 68.868 -0.376 0.000 1.072 48 T HN 0.921 nan 8.240 nan 0.000 0.473 49 c N 1.736 120.053 118.600 -0.472 0.000 3.272 49 c HA 0.702 5.272 4.570 0.000 0.000 0.363 49 c C -0.352 173.543 174.090 -0.325 0.000 1.514 49 c CA -1.121 54.694 56.329 -0.857 0.000 1.185 49 c CB 0.737 42.980 42.510 -0.446 0.000 1.716 49 c HN 0.938 nan 8.230 nan 0.000 0.440 50 E N 0.625 120.743 120.200 -0.137 0.000 2.360 50 E HA 0.405 4.755 4.350 0.000 0.000 0.269 50 E C -0.737 175.850 176.600 -0.023 0.000 1.022 50 E CA -0.101 56.316 56.400 0.029 0.000 0.887 50 E CB 0.500 30.247 29.700 0.078 0.000 0.990 50 E HN 0.602 nan 8.360 nan 0.000 0.426 51 Y N 2.379 122.692 120.300 0.022 0.000 2.295 51 Y HA 0.440 4.990 4.550 0.000 0.000 0.331 51 Y C -0.369 175.524 175.900 -0.011 0.000 1.311 51 Y CA -0.973 57.117 58.100 -0.017 0.000 1.430 51 Y CB 0.596 39.034 38.460 -0.036 0.000 1.339 51 Y HN 0.254 nan 8.280 nan 0.000 0.552 52 K N 0.544 121.091 120.400 0.246 0.000 2.378 52 K HA 0.420 4.740 4.320 0.000 0.000 0.252 52 K C -1.491 175.175 176.600 0.110 0.000 0.931 52 K CA -0.691 55.675 56.287 0.131 0.000 0.794 52 K CB 1.627 34.149 32.500 0.037 0.000 1.181 52 K HN 0.901 nan 8.250 nan 0.000 0.425 53 T N 3.001 117.570 114.554 0.026 0.000 2.910 53 T HA 0.177 4.527 4.350 0.000 0.000 0.323 53 T C -0.349 174.217 174.700 -0.223 0.000 1.091 53 T CA -0.517 61.498 62.100 -0.140 0.000 0.960 53 T CB 0.605 69.364 68.868 -0.181 0.000 1.024 53 T HN 0.255 nan 8.240 nan 0.000 0.509 54 V N 5.936 125.642 119.914 -0.348 0.000 2.415 54 V HA 0.254 4.374 4.120 0.000 0.000 0.267 54 V C 0.154 176.098 176.094 -0.251 0.000 1.042 54 V CA -0.192 61.909 62.300 -0.332 0.000 1.000 54 V CB -0.387 31.147 31.823 -0.482 0.000 1.015 54 V HN 0.736 nan 8.190 nan 0.000 0.478 55 I N 8.333 128.814 120.570 -0.148 0.000 2.390 55 I HA 0.409 4.579 4.170 0.000 0.000 0.283 55 I C -1.615 174.487 176.117 -0.025 0.000 1.016 55 I CA -1.450 59.790 61.300 -0.101 0.000 1.151 55 I CB 1.414 39.333 38.000 -0.135 0.000 1.293 55 I HN 0.486 nan 8.210 nan 0.000 0.458 56 P HA 0.303 nan 4.420 nan 0.000 0.279 56 P C -0.289 177.035 177.300 0.040 0.000 1.282 56 P CA -0.557 62.565 63.100 0.036 0.000 0.788 56 P CB 0.545 32.281 31.700 0.061 0.000 1.139 57 S N 1.568 117.297 115.700 0.047 0.000 2.537 57 S HA 0.166 4.636 4.470 0.000 0.000 0.286 57 S C -1.837 172.806 174.600 0.071 0.000 1.299 57 S CA -0.459 57.770 58.200 0.049 0.000 1.067 57 S CB -0.752 62.476 63.200 0.047 0.000 0.864 57 S HN 0.404 nan 8.310 nan 0.000 0.494 58 P HA 0.041 nan 4.420 nan 0.000 0.271 58 P C -0.946 176.438 177.300 0.139 0.000 1.216 58 P CA -0.343 62.812 63.100 0.093 0.000 0.776 58 P CB 0.287 32.024 31.700 0.062 0.000 0.881 59 Y N 3.804 124.133 120.300 0.048 0.000 2.613 59 Y HA 0.203 4.753 4.550 0.000 0.000 0.354 59 Y C -0.356 175.593 175.900 0.081 0.000 1.063 59 Y CA -0.596 57.540 58.100 0.061 0.000 1.384 59 Y CB -0.183 38.310 38.460 0.055 0.000 1.199 59 Y HN 0.027 nan 8.280 nan 0.000 0.517 60 V N 7.728 127.531 119.914 -0.186 0.000 2.356 60 V HA 0.108 4.228 4.120 0.000 0.000 0.258 60 V C 0.235 176.123 176.094 -0.342 0.000 1.065 60 V CA -0.634 61.572 62.300 -0.155 0.000 0.935 60 V CB 0.246 32.088 31.823 0.031 0.000 1.061 60 V HN 0.560 nan 8.190 nan 0.000 0.484 61 K N 4.560 124.650 120.400 -0.515 0.000 2.250 61 K HA 0.285 4.605 4.320 0.000 0.000 0.285 61 K C -0.420 176.080 176.600 -0.166 0.000 1.097 61 K CA -0.495 55.521 56.287 -0.452 0.000 0.913 61 K CB 0.130 32.393 32.500 -0.396 0.000 1.179 61 K HN 0.726 nan 8.250 nan 0.000 0.462 62 c N 3.185 121.708 118.600 -0.128 0.000 2.632 62 c HA 0.082 4.652 4.570 0.000 0.000 0.415 62 c C 1.200 175.270 174.090 -0.034 0.000 1.332 62 c CA -0.687 55.589 56.329 -0.088 0.000 1.874 62 c CB -0.970 41.441 42.510 -0.164 0.000 2.596 62 c HN 1.086 nan 8.230 nan 0.000 0.590 63 c N 2.599 121.200 118.600 0.002 0.000 4.326 63 c HA -0.067 4.503 4.570 0.000 0.000 0.284 63 c C 0.994 175.098 174.090 0.024 0.000 1.419 63 c CA 0.893 57.243 56.329 0.034 0.000 1.920 63 c CB -2.621 39.940 42.510 0.085 0.000 1.306 63 c HN 1.299 nan 8.230 nan 0.000 0.786 64 G N -0.812 107.993 108.800 0.008 0.000 2.708 64 G HA2 0.752 4.712 3.960 0.000 0.000 0.289 64 G HA3 0.752 4.712 3.960 0.000 0.000 0.289 64 G C -0.607 174.302 174.900 0.015 0.000 1.416 64 G CA 0.457 45.568 45.100 0.018 0.000 0.829 64 G HN 0.812 nan 8.290 nan 0.000 0.480 65 T N -1.505 113.068 114.554 0.032 0.000 2.756 65 T HA 0.711 5.061 4.350 0.000 0.000 0.290 65 T C 0.379 175.119 174.700 0.068 0.000 0.985 65 T CA 0.031 62.153 62.100 0.036 0.000 0.955 65 T CB 1.330 70.215 68.868 0.028 0.000 0.930 65 T HN 1.244 nan 8.240 nan 0.000 0.451 66 A N 3.349 126.220 122.820 0.085 0.000 2.351 66 A HA 0.563 4.883 4.320 0.000 0.000 0.257 66 A C 0.203 177.849 177.584 0.104 0.000 1.087 66 A CA -0.693 51.449 52.037 0.175 0.000 0.798 66 A CB 0.241 19.384 19.000 0.239 0.000 1.033 66 A HN 0.906 nan 8.150 nan 0.000 0.488 67 E N 0.264 120.525 120.200 0.102 0.000 2.199 67 E HA 0.336 4.686 4.350 0.000 0.000 0.265 67 E C -1.431 175.194 176.600 0.042 0.000 0.882 67 E CA -0.545 55.885 56.400 0.049 0.000 0.759 67 E CB 1.689 31.409 29.700 0.034 0.000 1.148 67 E HN 0.634 nan 8.360 nan 0.000 0.412 68 c N 3.789 122.405 118.600 0.027 0.000 2.499 68 c HA 0.203 4.773 4.570 0.000 0.000 0.386 68 c C 0.163 174.282 174.090 0.048 0.000 1.293 68 c CA -0.477 55.877 56.329 0.042 0.000 1.884 68 c CB -0.853 41.666 42.510 0.014 0.000 2.509 68 c HN 0.624 nan 8.230 nan 0.000 0.566 69 K N 1.948 122.388 120.400 0.067 0.000 2.221 69 K HA 0.457 4.777 4.320 0.000 0.000 0.258 69 K C -0.973 175.650 176.600 0.037 0.000 0.944 69 K CA -0.477 55.826 56.287 0.027 0.000 0.823 69 K CB 1.416 33.906 32.500 -0.017 0.000 1.113 69 K HN 0.540 nan 8.250 nan 0.000 0.431 70 D N 2.607 123.005 120.400 -0.003 0.000 2.342 70 D HA 0.010 4.650 4.640 0.000 0.000 0.260 70 D C -0.765 175.417 176.300 -0.197 0.000 1.278 70 D CA 0.065 54.047 54.000 -0.029 0.000 0.910 70 D CB 0.540 41.333 40.800 -0.012 0.000 1.079 70 D HN 0.240 nan 8.370 nan 0.000 0.496 71 K N 3.201 123.295 120.400 -0.509 0.000 2.185 71 K HA 0.176 4.496 4.320 0.000 0.000 0.269 71 K C -0.291 176.002 176.600 -0.512 0.000 0.987 71 K CA -0.856 55.005 56.287 -0.709 0.000 0.865 71 K CB 1.261 32.987 32.500 -1.290 0.000 1.090 71 K HN 0.344 nan 8.250 nan 0.000 0.450 72 N N 4.125 122.644 118.700 -0.302 0.000 2.819 72 N HA 0.120 4.860 4.740 0.000 0.000 0.284 72 N C -1.289 174.112 175.510 -0.181 0.000 1.196 72 N CA 0.134 53.077 53.050 -0.177 0.000 1.114 72 N CB -0.268 38.151 38.487 -0.114 0.000 1.437 72 N HN 0.389 nan 8.380 nan 0.000 0.518 73 L N 2.073 123.194 121.223 -0.171 0.000 2.371 73 L HA 0.614 4.954 4.340 0.000 0.000 0.262 73 L C -2.204 174.666 176.870 -0.000 0.000 1.006 73 L CA -2.340 52.424 54.840 -0.126 0.000 0.818 73 L CB 2.330 44.241 42.059 -0.247 0.000 1.354 73 L HN 0.247 nan 8.230 nan 0.000 0.415 74 P HA 0.123 nan 4.420 nan 0.000 0.271 74 P C -0.709 176.573 177.300 -0.030 0.000 1.226 74 P CA 0.093 63.166 63.100 -0.046 0.000 0.765 74 P CB 0.397 32.049 31.700 -0.080 0.000 0.835 75 D N 0.443 120.785 120.400 -0.096 0.000 2.772 75 D HA -0.248 4.392 4.640 0.000 0.000 0.233 75 D C -0.434 175.856 176.300 -0.017 0.000 1.143 75 D CA 0.721 54.659 54.000 -0.103 0.000 0.700 75 D CB -1.547 39.133 40.800 -0.201 0.000 1.076 75 D HN 0.439 nan 8.370 nan 0.000 0.430 76 Y N 0.864 121.131 120.300 -0.055 0.000 2.650 76 Y HA 0.213 4.763 4.550 0.000 0.000 0.331 76 Y C 0.182 176.060 175.900 -0.037 0.000 1.165 76 Y CA 0.317 58.401 58.100 -0.027 0.000 1.473 76 Y CB 0.545 38.981 38.460 -0.041 0.000 1.224 76 Y HN -0.129 nan 8.280 nan 0.000 0.533 77 S N 5.535 120.838 115.700 -0.663 0.000 2.532 77 S HA 0.559 5.029 4.470 0.000 0.000 0.299 77 S C -1.432 172.776 174.600 -0.653 0.000 1.105 77 S CA -0.736 57.172 58.200 -0.487 0.000 1.018 77 S CB 1.317 64.363 63.200 -0.257 0.000 1.021 77 S HN 0.766 nan 8.310 nan 0.000 0.483 78 c N 3.555 121.902 118.600 -0.422 0.000 2.608 78 c HA 0.783 5.353 4.570 0.000 0.000 0.325 78 c C -1.134 172.838 174.090 -0.197 0.000 1.147 78 c CA -0.482 55.678 56.329 -0.282 0.000 1.359 78 c CB 0.742 43.153 42.510 -0.165 0.000 1.912 78 c HN 1.018 nan 8.230 nan 0.000 0.466 79 K N 4.209 124.470 120.400 -0.232 0.000 2.535 79 K HA 0.658 4.978 4.320 0.000 0.000 0.251 79 K C -1.643 174.597 176.600 -0.600 0.000 0.942 79 K CA -0.463 55.560 56.287 -0.440 0.000 0.798 79 K CB 1.999 34.167 32.500 -0.553 0.000 1.267 79 K HN 0.505 nan 8.250 nan 0.000 0.434 80 V N 5.159 124.757 119.914 -0.527 0.000 2.350 80 V HA 0.435 4.555 4.120 0.000 0.000 0.276 80 V C -0.853 174.966 176.094 -0.459 0.000 1.028 80 V CA -0.564 61.523 62.300 -0.355 0.000 0.860 80 V CB 0.444 32.190 31.823 -0.130 0.000 0.990 80 V HN 0.532 nan 8.190 nan 0.000 0.453 81 F N 3.026 122.981 119.950 0.009 0.000 2.415 81 F HA 0.538 5.065 4.527 0.000 0.000 0.348 81 F C 0.994 176.801 175.800 0.011 0.000 1.119 81 F CA -0.624 57.381 58.000 0.008 0.000 1.069 81 F CB 1.520 40.523 39.000 0.005 0.000 1.124 81 F HN 0.520 nan 8.300 nan 0.000 0.472 82 T N -1.192 113.459 114.554 0.162 0.000 2.918 82 T HA 0.563 4.913 4.350 0.000 0.000 0.283 82 T C 0.829 175.590 174.700 0.101 0.000 1.001 82 T CA -0.273 61.887 62.100 0.099 0.000 1.041 82 T CB 1.467 70.371 68.868 0.059 0.000 1.028 82 T HN 1.251 nan 8.240 nan 0.000 0.511 83 G N 0.496 109.341 108.800 0.075 0.000 2.225 83 G HA2 -0.157 3.803 3.960 0.000 0.000 0.264 83 G HA3 -0.157 3.803 3.960 0.000 0.000 0.264 83 G C -0.101 174.852 174.900 0.088 0.000 1.060 83 G CA -0.057 45.083 45.100 0.067 0.000 0.833 83 G HN 1.045 nan 8.290 nan 0.000 0.498 84 V N 0.006 119.981 119.914 0.101 0.000 2.509 84 V HA 0.560 4.680 4.120 0.000 0.000 0.284 84 V C 0.012 176.191 176.094 0.142 0.000 1.047 84 V CA -0.504 61.861 62.300 0.109 0.000 0.952 84 V CB 1.618 33.497 31.823 0.094 0.000 0.988 84 V HN 0.365 nan 8.190 nan 0.000 0.469 85 Y N 7.308 127.599 120.300 -0.015 0.000 2.592 85 Y HA 0.475 5.025 4.550 0.000 0.000 0.354 85 Y C -2.492 173.337 175.900 -0.119 0.000 1.063 85 Y CA -2.450 55.597 58.100 -0.089 0.000 1.205 85 Y CB 1.377 39.781 38.460 -0.093 0.000 1.106 85 Y HN 0.518 nan 8.280 nan 0.000 0.649 86 P HA 0.322 nan 4.420 nan 0.000 0.281 86 P C -1.156 175.940 177.300 -0.340 0.000 1.249 86 P CA 0.033 63.045 63.100 -0.146 0.000 0.810 86 P CB 1.434 33.102 31.700 -0.053 0.000 1.008 87 F N 0.573 120.480 119.950 -0.073 0.000 2.522 87 F HA 0.530 5.057 4.527 0.000 0.000 0.324 87 F C 0.922 176.697 175.800 -0.041 0.000 1.077 87 F CA -0.668 57.293 58.000 -0.066 0.000 0.944 87 F CB 1.861 40.846 39.000 -0.026 0.000 1.175 87 F HN 0.096 nan 8.300 nan 0.000 0.468 88 M N 1.740 121.428 119.600 0.146 0.000 2.861 88 M HA 0.195 4.675 4.480 0.000 0.000 0.294 88 M C 0.771 177.120 176.300 0.081 0.000 1.185 88 M CA -0.705 54.644 55.300 0.081 0.000 0.809 88 M CB 1.452 34.052 32.600 0.000 0.000 1.722 88 M HN 0.824 nan 8.290 nan 0.000 0.496 89 W N -0.193 121.151 121.300 0.073 0.000 2.342 89 W HA -0.004 4.656 4.660 0.000 0.000 0.297 89 W C 0.666 177.227 176.519 0.069 0.000 1.213 89 W CA 1.456 58.835 57.345 0.056 0.000 1.251 89 W CB -1.093 28.388 29.460 0.035 0.000 1.136 89 W HN 0.681 nan 8.180 nan 0.000 0.526 90 G N 0.975 109.231 108.800 -0.907 0.000 3.814 90 G HA2 0.429 4.389 3.960 0.000 0.000 0.293 90 G HA3 0.429 4.389 3.960 0.000 0.000 0.293 90 G C 0.532 175.230 174.900 -0.338 0.000 1.243 90 G CA 0.285 44.898 45.100 -0.811 0.000 1.053 90 G HN 0.677 nan 8.290 nan 0.000 0.562 91 G N -0.651 108.095 108.800 -0.090 0.000 2.500 91 G HA2 0.393 4.353 3.960 0.000 0.000 0.209 91 G HA3 0.393 4.353 3.960 0.000 0.000 0.209 91 G C 0.190 175.152 174.900 0.103 0.000 1.283 91 G CA -0.319 44.850 45.100 0.115 0.000 0.960 91 G HN 1.355 nan 8.290 nan 0.000 0.528 92 A N -0.941 121.816 122.820 -0.104 0.000 2.477 92 A HA 0.533 4.853 4.320 0.000 0.000 0.246 92 A C 0.730 178.119 177.584 -0.325 0.000 1.078 92 A CA 1.151 52.831 52.037 -0.597 0.000 0.770 92 A CB 0.359 18.827 19.000 -0.887 0.000 1.011 92 A HN 1.879 nan 8.150 nan 0.000 0.494 93 Y N 1.648 121.683 120.300 -0.441 0.000 2.337 93 Y HA 0.048 4.598 4.550 0.000 0.000 0.293 93 Y C 0.794 176.553 175.900 -0.236 0.000 1.123 93 Y CA 0.340 58.279 58.100 -0.269 0.000 1.201 93 Y CB 0.014 38.350 38.460 -0.207 0.000 1.011 93 Y HN 0.571 nan 8.280 nan 0.000 0.545 94 c N 0.719 119.085 118.600 -0.389 0.000 2.376 94 c HA 0.190 4.760 4.570 0.000 0.000 0.335 94 c C 1.521 175.506 174.090 -0.174 0.000 1.229 94 c CA -1.107 55.035 56.329 -0.312 0.000 1.867 94 c CB 0.083 42.458 42.510 -0.224 0.000 2.319 94 c HN 0.584 nan 8.230 nan 0.000 0.515 95 F N 1.550 121.386 119.950 -0.190 0.000 2.206 95 F HA 0.082 4.609 4.527 0.000 0.000 0.298 95 F C 1.342 177.130 175.800 -0.020 0.000 1.090 95 F CA 0.608 58.547 58.000 -0.101 0.000 1.323 95 F CB -0.167 38.775 39.000 -0.097 0.000 1.028 95 F HN 0.490 nan 8.300 nan 0.000 0.492 96 c N 2.634 121.141 118.600 -0.155 0.000 2.605 96 c HA 0.086 4.656 4.570 0.000 0.000 0.404 96 c C 1.689 175.781 174.090 0.004 0.000 1.284 96 c CA -0.722 55.495 56.329 -0.186 0.000 2.199 96 c CB 0.551 43.037 42.510 -0.040 0.000 2.647 96 c HN 0.504 nan 8.230 nan 0.000 0.604 97 D N 0.698 121.058 120.400 -0.066 0.000 2.149 97 D HA 0.054 4.694 4.640 0.000 0.000 0.206 97 D C 0.911 177.183 176.300 -0.045 0.000 0.967 97 D CA 1.190 55.124 54.000 -0.111 0.000 0.848 97 D CB 0.162 40.818 40.800 -0.240 0.000 0.998 97 D HN 0.699 nan 8.370 nan 0.000 0.474 98 A N -0.017 122.778 122.820 -0.041 0.000 2.312 98 A HA 0.438 4.758 4.320 0.000 0.000 0.310 98 A C 0.168 177.758 177.584 0.010 0.000 1.139 98 A CA -0.304 51.726 52.037 -0.012 0.000 0.886 98 A CB 1.114 20.096 19.000 -0.031 0.000 1.350 98 A HN 0.120 nan 8.150 nan 0.000 0.479 99 E N -0.865 119.345 120.200 0.017 0.000 2.971 99 E HA -0.156 4.194 4.350 0.000 0.000 0.278 99 E C -0.646 175.967 176.600 0.023 0.000 1.009 99 E CA 0.731 57.143 56.400 0.019 0.000 0.862 99 E CB -1.278 28.431 29.700 0.014 0.000 1.436 99 E HN 0.604 nan 8.360 nan 0.000 0.434 100 N N 1.115 119.835 118.700 0.033 0.000 2.400 100 N HA 0.260 5.000 4.740 0.000 0.000 0.288 100 N C -0.161 175.367 175.510 0.030 0.000 1.024 100 N CA 0.049 53.111 53.050 0.021 0.000 0.894 100 N CB 1.726 40.228 38.487 0.025 0.000 1.173 100 N HN 0.114 nan 8.380 nan 0.000 0.487 101 T N -1.534 113.023 114.554 0.006 0.000 2.887 101 T HA 0.376 4.726 4.350 0.000 0.000 0.288 101 T C -0.446 174.261 174.700 0.012 0.000 1.021 101 T CA -0.905 61.211 62.100 0.027 0.000 1.000 101 T CB 2.386 71.266 68.868 0.019 0.000 1.034 101 T HN 0.369 nan 8.240 nan 0.000 0.467 102 Q N 1.896 121.751 119.800 0.092 0.000 2.333 102 Q HA 0.519 4.859 4.340 0.000 0.000 0.268 102 Q C -1.542 174.552 176.000 0.157 0.000 1.007 102 Q CA -0.899 54.971 55.803 0.113 0.000 0.810 102 Q CB 1.637 30.470 28.738 0.158 0.000 1.264 102 Q HN 0.797 nan 8.270 nan 0.000 0.452 103 L N 3.284 124.584 121.223 0.128 0.000 2.255 103 L HA 0.407 4.747 4.340 0.000 0.000 0.289 103 L C -0.941 176.014 176.870 0.142 0.000 1.046 103 L CA 0.013 54.932 54.840 0.132 0.000 0.816 103 L CB 1.313 43.512 42.059 0.234 0.000 1.197 103 L HN 0.519 nan 8.230 nan 0.000 0.427 104 S N 4.370 120.142 115.700 0.121 0.000 2.457 104 S HA 0.406 4.876 4.470 0.000 0.000 0.289 104 S C -0.524 174.084 174.600 0.013 0.000 1.163 104 S CA -0.513 57.760 58.200 0.122 0.000 1.078 104 S CB 0.957 64.320 63.200 0.273 0.000 0.987 104 S HN 0.628 nan 8.310 nan 0.000 0.482 105 E N 1.229 121.427 120.200 -0.003 0.000 2.238 105 E HA 0.739 5.089 4.350 0.000 0.000 0.267 105 E C -1.026 175.518 176.600 -0.093 0.000 0.887 105 E CA -0.689 55.672 56.400 -0.065 0.000 0.769 105 E CB 1.878 31.608 29.700 0.049 0.000 1.187 105 E HN 0.682 nan 8.360 nan 0.000 0.416 106 A N 3.166 125.875 122.820 -0.186 0.000 2.594 106 A HA 0.525 4.845 4.320 0.000 0.000 0.296 106 A C -1.603 175.926 177.584 -0.092 0.000 1.061 106 A CA -0.797 51.140 52.037 -0.167 0.000 0.689 106 A CB 1.432 20.277 19.000 -0.260 0.000 1.280 106 A HN 0.751 nan 8.150 nan 0.000 0.406 107 H N -0.411 118.598 119.070 -0.102 0.000 3.037 107 H HA 0.764 5.320 4.556 0.000 0.000 0.355 107 H C -2.086 173.193 175.328 -0.083 0.000 1.263 107 H CA -0.866 55.158 56.048 -0.040 0.000 1.129 107 H CB 1.203 31.031 29.762 0.109 0.000 1.861 107 H HN 0.536 nan 8.280 nan 0.000 0.546 108 V N 2.174 122.049 119.914 -0.065 0.000 2.483 108 V HA 0.318 4.438 4.120 0.000 0.000 0.295 108 V C 0.113 176.201 176.094 -0.010 0.000 1.035 108 V CA -0.407 61.809 62.300 -0.140 0.000 0.896 108 V CB 1.361 33.029 31.823 -0.258 0.000 0.986 108 V HN 0.918 nan 8.190 nan 0.000 0.447 109 E N 3.277 123.473 120.200 -0.006 0.000 2.456 109 E HA 0.560 4.910 4.350 0.000 0.000 0.276 109 E C -1.210 175.412 176.600 0.037 0.000 0.981 109 E CA -1.237 55.186 56.400 0.039 0.000 0.814 109 E CB 1.826 31.568 29.700 0.071 0.000 1.382 109 E HN 0.369 nan 8.360 nan 0.000 0.459 110 K N 0.870 121.285 120.400 0.026 0.000 2.401 110 K HA 0.118 4.438 4.320 0.000 0.000 0.278 110 K C 0.072 176.679 176.600 0.012 0.000 1.018 110 K CA -0.023 56.271 56.287 0.012 0.000 0.981 110 K CB 1.211 33.703 32.500 -0.014 0.000 0.933 110 K HN 0.440 nan 8.250 nan 0.000 0.477 111 S N 1.581 117.287 115.700 0.010 0.000 2.600 111 S HA -0.001 4.469 4.470 0.000 0.000 0.265 111 S C 0.820 175.422 174.600 0.004 0.000 1.325 111 S CA -0.347 57.858 58.200 0.008 0.000 1.002 111 S CB 0.699 63.901 63.200 0.004 0.000 0.921 111 S HN 0.514 nan 8.310 nan 0.000 0.554 112 E N 1.148 121.355 120.200 0.011 0.000 2.265 112 E HA -0.092 4.258 4.350 0.000 0.000 0.196 112 E C 2.065 178.678 176.600 0.022 0.000 0.996 112 E CA 1.421 57.829 56.400 0.013 0.000 0.832 112 E CB -0.203 29.508 29.700 0.018 0.000 0.756 112 E HN 0.683 nan 8.360 nan 0.000 0.491 113 S N -0.531 115.188 115.700 0.033 0.000 2.481 113 S HA -0.115 4.355 4.470 0.000 0.000 0.231 113 S C 1.974 176.612 174.600 0.064 0.000 0.996 113 S CA 0.529 58.767 58.200 0.063 0.000 0.942 113 S CB -0.595 62.656 63.200 0.084 0.000 0.768 113 S HN 0.349 nan 8.310 nan 0.000 0.520 114 c N 1.970 120.575 118.600 0.007 0.000 2.403 114 c HA -0.004 4.566 4.570 0.000 0.000 0.282 114 c C 2.640 176.690 174.090 -0.067 0.000 1.297 114 c CA 0.920 57.225 56.329 -0.040 0.000 1.785 114 c CB -1.104 41.354 42.510 -0.087 0.000 1.963 114 c HN 0.646 nan 8.230 nan 0.000 0.507 115 K N -0.378 119.999 120.400 -0.039 0.000 2.243 115 K HA -0.041 4.279 4.320 0.000 0.000 0.201 115 K C 1.881 178.559 176.600 0.130 0.000 1.051 115 K CA 1.290 57.540 56.287 -0.063 0.000 0.970 115 K CB -0.053 32.426 32.500 -0.036 0.000 0.755 115 K HN 0.488 nan 8.250 nan 0.000 0.465 116 T N 0.308 114.980 114.554 0.196 0.000 3.044 116 T HA 0.064 4.414 4.350 0.000 0.000 0.237 116 T C 0.254 175.147 174.700 0.322 0.000 1.001 116 T CA 0.501 62.742 62.100 0.235 0.000 1.160 116 T CB 0.301 69.257 68.868 0.147 0.000 0.889 116 T HN -0.033 nan 8.240 nan 0.000 0.442 117 E N 1.859 122.254 120.200 0.325 0.000 2.063 117 E HA 0.487 4.837 4.350 0.000 0.000 0.265 117 E C -1.175 175.615 176.600 0.317 0.000 0.919 117 E CA -0.408 56.234 56.400 0.403 0.000 0.756 117 E CB 0.682 30.645 29.700 0.439 0.000 1.120 117 E HN 0.517 nan 8.360 nan 0.000 0.414 118 F N -0.084 119.970 119.950 0.174 0.000 2.668 118 F HA 0.799 5.326 4.527 0.000 0.000 0.309 118 F C -1.523 174.464 175.800 0.312 0.000 1.117 118 F CA -1.316 56.625 58.000 -0.099 0.000 0.951 118 F CB 1.089 40.017 39.000 -0.120 0.000 1.323 118 F HN 0.201 nan 8.300 nan 0.000 0.451 119 A N 1.475 124.464 122.820 0.281 0.000 2.350 119 A HA 0.800 5.120 4.320 0.000 0.000 0.324 119 A C -1.117 176.560 177.584 0.156 0.000 1.118 119 A CA -0.783 51.453 52.037 0.330 0.000 0.783 119 A CB 1.255 20.498 19.000 0.405 0.000 1.236 119 A HN 0.785 nan 8.150 nan 0.000 0.457 120 S N 0.895 116.635 115.700 0.067 0.000 2.449 120 S HA 0.635 5.105 4.470 0.000 0.000 0.310 120 S C -0.029 174.315 174.600 -0.427 0.000 1.096 120 S CA -0.285 57.798 58.200 -0.195 0.000 1.095 120 S CB 1.575 64.631 63.200 -0.241 0.000 1.007 120 S HN 1.257 nan 8.310 nan 0.000 0.474 121 A N 3.445 125.801 122.820 -0.772 0.000 2.260 121 A HA 0.663 4.983 4.320 0.000 0.000 0.312 121 A C -1.158 175.927 177.584 -0.832 0.000 1.321 121 A CA -0.342 51.025 52.037 -1.118 0.000 0.928 121 A CB -0.179 17.522 19.000 -2.165 0.000 1.158 121 A HN 0.733 nan 8.150 nan 0.000 0.542 122 Y N 0.811 120.980 120.300 -0.218 0.000 2.487 122 Y HA 0.522 5.072 4.550 0.000 0.000 0.337 122 Y C 0.775 176.780 175.900 0.175 0.000 1.076 122 Y CA -0.653 57.440 58.100 -0.013 0.000 1.115 122 Y CB 1.728 40.162 38.460 -0.042 0.000 1.235 122 Y HN 0.587 nan 8.280 nan 0.000 0.468 123 R N 1.822 122.525 120.500 0.339 0.000 2.215 123 R HA 0.649 4.989 4.340 0.000 0.000 0.337 123 R C -0.842 175.541 176.300 0.138 0.000 1.010 123 R CA -0.629 55.642 56.100 0.285 0.000 0.871 123 R CB 0.801 31.287 30.300 0.309 0.000 1.134 123 R HN 0.723 nan 8.270 nan 0.000 0.477 124 A N 4.785 127.648 122.820 0.072 0.000 2.289 124 A HA 0.366 4.686 4.320 0.000 0.000 0.298 124 A C -0.546 177.012 177.584 -0.043 0.000 1.208 124 A CA -0.444 51.524 52.037 -0.114 0.000 0.845 124 A CB 0.366 19.332 19.000 -0.057 0.000 1.125 124 A HN 0.869 nan 8.150 nan 0.000 0.517 125 H N -0.378 118.685 119.070 -0.011 0.000 3.038 125 H HA 0.481 5.037 4.556 0.000 0.000 0.362 125 H C -0.720 174.596 175.328 -0.021 0.000 1.167 125 H CA -0.273 55.770 56.048 -0.009 0.000 1.197 125 H CB 0.298 30.060 29.762 0.001 0.000 1.840 125 H HN 0.625 nan 8.280 nan 0.000 0.540 126 T N 0.771 115.385 114.554 0.101 0.000 2.413 126 T HA -0.108 4.242 4.350 0.000 0.000 0.516 126 T C 0.485 175.187 174.700 0.004 0.000 0.823 126 T CA 0.807 62.938 62.100 0.052 0.000 2.731 126 T CB -1.531 67.381 68.868 0.074 0.000 1.694 126 T HN 0.967 nan 8.240 nan 0.000 0.469 127 A N 3.034 125.848 122.820 -0.009 0.000 2.450 127 A HA 0.566 4.886 4.320 0.000 0.000 0.255 127 A C 0.815 178.407 177.584 0.014 0.000 1.096 127 A CA -0.054 51.975 52.037 -0.013 0.000 0.778 127 A CB 0.623 19.616 19.000 -0.011 0.000 1.031 127 A HN 0.894 nan 8.150 nan 0.000 0.494 128 S N 1.787 117.497 115.700 0.016 0.000 2.430 128 S HA 0.530 5.000 4.470 0.000 0.000 0.289 128 S C 0.246 174.892 174.600 0.076 0.000 1.143 128 S CA -0.098 58.133 58.200 0.051 0.000 1.067 128 S CB 0.015 63.249 63.200 0.056 0.000 0.964 128 S HN 1.302 nan 8.310 nan 0.000 0.485 129 A N 4.407 127.281 122.820 0.091 0.000 2.320 129 A HA 0.664 4.984 4.320 0.000 0.000 0.287 129 A C 0.219 177.860 177.584 0.094 0.000 1.181 129 A CA -0.549 51.541 52.037 0.088 0.000 0.831 129 A CB 0.337 19.387 19.000 0.083 0.000 1.102 129 A HN 1.038 nan 8.150 nan 0.000 0.513 130 S N 0.925 116.657 115.700 0.053 0.000 2.548 130 S HA 0.874 5.344 4.470 0.000 0.000 0.286 130 S C -0.554 174.043 174.600 -0.004 0.000 1.098 130 S CA -0.118 58.081 58.200 -0.002 0.000 0.930 130 S CB 1.847 65.012 63.200 -0.059 0.000 1.070 130 S HN 1.975 nan 8.310 nan 0.000 0.480 131 A N 1.741 124.547 122.820 -0.023 0.000 2.414 131 A HA 0.791 5.111 4.320 0.000 0.000 0.306 131 A C -0.797 176.767 177.584 -0.034 0.000 1.054 131 A CA -0.879 51.152 52.037 -0.011 0.000 0.724 131 A CB 1.503 20.509 19.000 0.011 0.000 1.267 131 A HN 0.821 nan 8.150 nan 0.000 0.418 132 K N 1.209 121.595 120.400 -0.023 0.000 2.183 132 K HA 0.633 4.953 4.320 0.000 0.000 0.274 132 K C -1.123 175.461 176.600 -0.027 0.000 1.009 132 K CA -0.357 55.909 56.287 -0.035 0.000 0.888 132 K CB 1.105 33.589 32.500 -0.027 0.000 1.078 132 K HN 0.605 nan 8.250 nan 0.000 0.459 133 L N 2.464 123.657 121.223 -0.051 0.000 2.171 133 L HA 0.635 4.975 4.340 0.000 0.000 0.253 133 L C -1.422 175.413 176.870 -0.057 0.000 1.054 133 L CA -0.666 54.147 54.840 -0.045 0.000 0.927 133 L CB 1.869 43.887 42.059 -0.068 0.000 1.513 133 L HN 0.673 nan 8.230 nan 0.000 0.471 134 R N 0.464 120.936 120.500 -0.046 0.000 2.678 134 R HA 0.597 4.937 4.340 0.000 0.000 0.267 134 R C -2.426 173.870 176.300 -0.007 0.000 1.173 134 R CA -0.464 55.614 56.100 -0.037 0.000 1.061 134 R CB 1.425 31.717 30.300 -0.013 0.000 1.262 134 R HN 0.397 nan 8.270 nan 0.000 0.427 135 V N 5.598 125.505 119.914 -0.010 0.000 2.444 135 V HA 0.370 4.490 4.120 0.000 0.000 0.294 135 V C 0.274 176.431 176.094 0.106 0.000 1.022 135 V CA -0.826 61.516 62.300 0.070 0.000 0.850 135 V CB 1.769 33.655 31.823 0.105 0.000 0.992 135 V HN 0.689 nan 8.190 nan 0.000 0.426 136 L N 5.635 126.926 121.223 0.114 0.000 2.401 136 L HA 0.355 4.695 4.340 0.000 0.000 0.283 136 L C -1.151 175.810 176.870 0.151 0.000 1.151 136 L CA -0.168 54.730 54.840 0.097 0.000 0.942 136 L CB -0.109 41.983 42.059 0.056 0.000 1.283 136 L HN 0.744 nan 8.230 nan 0.000 0.442 137 Y N 4.171 124.481 120.300 0.017 0.000 2.328 137 Y HA 0.220 4.770 4.550 0.000 0.000 0.333 137 Y C 0.334 176.225 175.900 -0.014 0.000 0.958 137 Y CA -0.755 57.351 58.100 0.010 0.000 1.167 137 Y CB 0.804 39.297 38.460 0.055 0.000 1.151 137 Y HN 0.611 nan 8.280 nan 0.000 0.470 138 Q N 4.402 123.962 119.800 -0.401 0.000 2.468 138 Q HA -0.237 4.103 4.340 0.000 0.000 0.289 138 Q C 1.013 176.929 176.000 -0.139 0.000 1.299 138 Q CA 1.023 56.628 55.803 -0.331 0.000 0.838 138 Q CB -1.629 26.859 28.738 -0.416 0.000 1.195 138 Q HN 1.349 nan 8.270 nan 0.000 0.456 139 G N -0.807 107.939 108.800 -0.090 0.000 2.168 139 G HA2 -0.309 3.651 3.960 0.000 0.000 0.263 139 G HA3 -0.309 3.651 3.960 0.000 0.000 0.263 139 G C -0.097 174.792 174.900 -0.019 0.000 0.977 139 G CA 0.371 45.442 45.100 -0.048 0.000 0.659 139 G HN 0.434 nan 8.290 nan 0.000 0.533 140 N N 0.125 118.826 118.700 0.003 0.000 2.240 140 N HA 0.319 5.059 4.740 0.000 0.000 0.302 140 N C -1.171 174.371 175.510 0.053 0.000 1.106 140 N CA -0.786 52.280 53.050 0.026 0.000 0.778 140 N CB 1.069 39.576 38.487 0.034 0.000 1.431 140 N HN 0.049 nan 8.380 nan 0.000 0.479 141 N N 1.667 120.387 118.700 0.035 0.000 2.422 141 N HA 0.324 5.064 4.740 0.000 0.000 0.264 141 N C -0.257 175.266 175.510 0.023 0.000 1.063 141 N CA -0.172 52.896 53.050 0.031 0.000 0.959 141 N CB 1.077 39.571 38.487 0.011 0.000 1.087 141 N HN 0.507 nan 8.380 nan 0.000 0.483 142 I N -1.230 119.351 120.570 0.018 0.000 2.441 142 I HA 0.507 4.677 4.170 0.000 0.000 0.295 142 I C -0.206 175.851 176.117 -0.100 0.000 0.994 142 I CA -0.624 60.658 61.300 -0.030 0.000 1.144 142 I CB 1.905 39.893 38.000 -0.020 0.000 1.314 142 I HN 0.043 nan 8.210 nan 0.000 0.445 143 T N 5.471 119.956 114.554 -0.115 0.000 2.771 143 T HA 0.532 4.882 4.350 0.000 0.000 0.281 143 T C -0.257 174.317 174.700 -0.210 0.000 0.982 143 T CA -0.439 61.577 62.100 -0.140 0.000 0.978 143 T CB 1.485 70.300 68.868 -0.087 0.000 0.930 143 T HN 0.430 nan 8.240 nan 0.000 0.447 144 V N 4.101 123.843 119.914 -0.286 0.000 2.409 144 V HA 0.432 4.552 4.120 0.000 0.000 0.291 144 V C 0.119 176.085 176.094 -0.213 0.000 1.020 144 V CA -0.763 61.329 62.300 -0.347 0.000 0.848 144 V CB 1.742 33.136 31.823 -0.715 0.000 0.990 144 V HN 0.956 nan 8.190 nan 0.000 0.430 145 T N 4.710 119.173 114.554 -0.151 0.000 2.788 145 T HA 0.779 5.129 4.350 0.000 0.000 0.296 145 T C -0.041 174.612 174.700 -0.077 0.000 1.009 145 T CA -0.238 61.794 62.100 -0.112 0.000 0.949 145 T CB 1.282 70.090 68.868 -0.100 0.000 0.946 145 T HN 0.941 nan 8.240 nan 0.000 0.453 146 A N 2.857 125.644 122.820 -0.056 0.000 2.539 146 A HA 0.741 5.061 4.320 0.000 0.000 0.296 146 A C -1.575 176.048 177.584 0.066 0.000 1.073 146 A CA -0.896 51.200 52.037 0.098 0.000 0.700 146 A CB 1.001 20.040 19.000 0.066 0.000 1.296 146 A HN 0.695 nan 8.150 nan 0.000 0.405 147 Y N 0.791 121.267 120.300 0.294 0.000 2.465 147 Y HA 0.342 4.892 4.550 0.000 0.000 0.331 147 Y C 1.300 177.263 175.900 0.105 0.000 1.102 147 Y CA 0.874 59.035 58.100 0.102 0.000 1.358 147 Y CB 1.081 39.526 38.460 -0.025 0.000 1.213 147 Y HN 0.738 nan 8.280 nan 0.000 0.525 148 A N 3.374 126.312 122.820 0.198 0.000 2.958 148 A HA 0.023 4.343 4.320 0.000 0.000 0.247 148 A C 0.946 178.602 177.584 0.120 0.000 1.679 148 A CA 0.219 52.335 52.037 0.131 0.000 1.345 148 A CB -1.489 17.564 19.000 0.089 0.000 1.013 148 A HN 1.007 nan 8.150 nan 0.000 0.641 149 N N -1.273 117.508 118.700 0.137 0.000 2.227 149 N HA 0.318 5.058 4.740 0.000 0.000 0.196 149 N C 1.043 176.597 175.510 0.073 0.000 1.142 149 N CA 0.422 53.525 53.050 0.089 0.000 0.887 149 N CB 0.300 38.827 38.487 0.066 0.000 1.022 149 N HN 0.503 nan 8.380 nan 0.000 0.500 150 G N 0.936 109.789 108.800 0.089 0.000 2.148 150 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 150 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 150 G C -0.121 174.818 174.900 0.065 0.000 0.981 150 G CA 0.572 45.711 45.100 0.065 0.000 0.670 150 G HN 0.563 nan 8.290 nan 0.000 0.528 151 D N -1.022 119.435 120.400 0.094 0.000 2.908 151 D HA 0.368 5.008 4.640 0.000 0.000 0.361 151 D C -0.397 176.004 176.300 0.168 0.000 1.416 151 D CA -0.444 53.610 54.000 0.090 0.000 0.796 151 D CB 0.090 40.919 40.800 0.050 0.000 1.185 151 D HN 0.364 nan 8.370 nan 0.000 0.451 152 H N -0.044 119.066 119.070 0.066 0.000 3.162 152 H HA 0.626 5.182 4.556 0.000 0.000 0.309 152 H C -1.321 174.060 175.328 0.087 0.000 1.156 152 H CA -0.584 55.521 56.048 0.094 0.000 1.586 152 H CB 0.557 30.424 29.762 0.174 0.000 1.740 152 H HN 0.056 nan 8.280 nan 0.000 0.525 153 A N 4.473 127.220 122.820 -0.122 0.000 2.309 153 A HA 0.566 4.886 4.320 0.000 0.000 0.290 153 A C -0.656 176.786 177.584 -0.238 0.000 1.206 153 A CA -0.450 51.510 52.037 -0.128 0.000 0.850 153 A CB 0.307 19.281 19.000 -0.043 0.000 1.118 153 A HN 0.412 nan 8.150 nan 0.000 0.523 154 V N 3.428 123.240 119.914 -0.170 0.000 2.409 154 V HA 0.391 4.511 4.120 0.000 0.000 0.291 154 V C 0.069 176.182 176.094 0.033 0.000 1.020 154 V CA -0.332 61.892 62.300 -0.128 0.000 0.848 154 V CB 1.748 33.465 31.823 -0.177 0.000 0.990 154 V HN 0.898 nan 8.190 nan 0.000 0.430 155 T N 4.845 119.409 114.554 0.016 0.000 2.743 155 T HA 0.588 4.938 4.350 0.000 0.000 0.292 155 T C -0.348 174.375 174.700 0.038 0.000 0.972 155 T CA -0.356 61.775 62.100 0.050 0.000 0.967 155 T CB 1.280 70.156 68.868 0.014 0.000 0.926 155 T HN 0.337 nan 8.240 nan 0.000 0.459 156 V N 4.460 124.417 119.914 0.071 0.000 2.483 156 V HA 0.456 4.576 4.120 0.000 0.000 0.297 156 V C 0.212 176.309 176.094 0.005 0.000 1.027 156 V CA -1.184 61.124 62.300 0.013 0.000 0.855 156 V CB 1.433 33.218 31.823 -0.062 0.000 0.995 156 V HN 0.881 nan 8.190 nan 0.000 0.424 157 K N 3.217 123.629 120.400 0.019 0.000 3.096 157 K HA -0.228 4.092 4.320 0.000 0.000 0.266 157 K C 0.507 177.140 176.600 0.055 0.000 1.043 157 K CA 1.110 57.433 56.287 0.060 0.000 0.758 157 K CB -1.313 31.271 32.500 0.141 0.000 1.260 157 K HN 0.985 nan 8.250 nan 0.000 0.481 158 D N -3.428 116.988 120.400 0.026 0.000 2.978 158 D HA -0.222 4.418 4.640 0.000 0.000 0.205 158 D C -0.310 175.976 176.300 -0.023 0.000 1.093 158 D CA 1.655 55.665 54.000 0.017 0.000 1.006 158 D CB -0.751 40.073 40.800 0.041 0.000 1.116 158 D HN 0.595 nan 8.370 nan 0.000 0.419 159 A N 0.764 123.530 122.820 -0.090 0.000 2.269 159 A HA 0.455 4.775 4.320 0.000 0.000 0.302 159 A C 0.313 177.781 177.584 -0.193 0.000 1.266 159 A CA -0.313 51.586 52.037 -0.230 0.000 0.894 159 A CB 0.710 19.400 19.000 -0.517 0.000 1.147 159 A HN 0.161 nan 8.150 nan 0.000 0.537 160 K N 3.007 123.277 120.400 -0.216 0.000 2.312 160 K HA 0.426 4.746 4.320 0.000 0.000 0.287 160 K C -1.589 174.857 176.600 -0.258 0.000 1.062 160 K CA 0.022 56.230 56.287 -0.131 0.000 0.934 160 K CB 0.252 32.698 32.500 -0.089 0.000 1.027 160 K HN 0.550 nan 8.250 nan 0.000 0.478 161 F N 5.207 125.101 119.950 -0.094 0.000 2.444 161 F HA 0.425 4.952 4.527 0.000 0.000 0.342 161 F C 0.081 175.837 175.800 -0.073 0.000 1.121 161 F CA -0.792 57.161 58.000 -0.079 0.000 0.997 161 F CB 1.247 40.195 39.000 -0.087 0.000 1.130 161 F HN 0.272 nan 8.300 nan 0.000 0.454 162 I N 4.502 125.132 120.570 0.099 0.000 2.420 162 I HA 0.319 4.489 4.170 0.000 0.000 0.282 162 I C -0.996 175.173 176.117 0.086 0.000 1.019 162 I CA -0.659 60.680 61.300 0.065 0.000 1.130 162 I CB 1.459 39.471 38.000 0.020 0.000 1.262 162 I HN 0.206 nan 8.210 nan 0.000 0.454 163 V N 6.037 126.012 119.914 0.101 0.000 2.439 163 V HA 0.835 4.955 4.120 0.000 0.000 0.282 163 V C 0.792 176.936 176.094 0.083 0.000 1.039 163 V CA 0.208 62.564 62.300 0.093 0.000 0.913 163 V CB 0.872 32.749 31.823 0.090 0.000 0.983 163 V HN 1.050 nan 8.190 nan 0.000 0.460 164 G N 6.673 115.510 108.800 0.060 0.000 2.660 164 G HA2 -0.105 3.855 3.960 0.000 0.000 0.215 164 G HA3 -0.105 3.855 3.960 0.000 0.000 0.215 164 G C -2.881 172.041 174.900 0.036 0.000 1.345 164 G CA -0.455 44.675 45.100 0.050 0.000 0.877 164 G HN 0.705 nan 8.290 nan 0.000 0.549 165 P HA 0.359 nan 4.420 nan 0.000 0.275 165 P C 0.319 177.636 177.300 0.029 0.000 1.228 165 P CA -0.251 62.871 63.100 0.036 0.000 0.786 165 P CB 0.494 32.212 31.700 0.029 0.000 0.927 166 M N 2.111 121.733 119.600 0.036 0.000 2.260 166 M HA -0.043 4.437 4.480 0.000 0.000 0.348 166 M C 1.796 178.109 176.300 0.020 0.000 1.342 166 M CA 0.627 55.945 55.300 0.030 0.000 1.040 166 M CB -0.258 32.369 32.600 0.045 0.000 1.810 166 M HN 0.503 nan 8.290 nan 0.000 0.453 167 S N 1.361 117.063 115.700 0.004 0.000 2.402 167 S HA -0.042 4.428 4.470 0.000 0.000 0.229 167 S C 0.951 175.554 174.600 0.005 0.000 1.021 167 S CA 0.564 58.761 58.200 -0.003 0.000 0.974 167 S CB 0.085 63.272 63.200 -0.022 0.000 0.800 167 S HN 0.691 nan 8.310 nan 0.000 0.484 168 S N 0.094 115.800 115.700 0.011 0.000 2.449 168 S HA 0.725 5.195 4.470 0.000 0.000 0.310 168 S C 0.198 174.850 174.600 0.088 0.000 1.096 168 S CA -0.325 57.899 58.200 0.039 0.000 1.095 168 S CB 1.417 64.615 63.200 -0.003 0.000 1.007 168 S HN 0.524 nan 8.310 nan 0.000 0.474 169 A N 4.491 127.376 122.820 0.108 0.000 2.415 169 A HA 0.242 4.562 4.320 0.000 0.000 0.248 169 A C 0.113 177.780 177.584 0.138 0.000 1.299 169 A CA -0.653 51.445 52.037 0.102 0.000 0.899 169 A CB -0.398 18.645 19.000 0.071 0.000 0.997 169 A HN 0.856 nan 8.150 nan 0.000 0.506 170 W N 0.585 121.885 121.300 0.000 0.000 2.210 170 W HA 0.378 5.038 4.660 0.000 0.000 0.330 170 W C 0.202 176.736 176.519 0.026 0.000 1.334 170 W CA 1.359 58.709 57.345 0.009 0.000 1.227 170 W CB 0.591 30.039 29.460 -0.019 0.000 1.178 170 W HN 0.072 nan 8.180 nan 0.000 0.560 171 T N 8.399 122.447 114.554 -0.842 0.000 3.078 171 T HA 0.245 4.595 4.350 0.000 0.000 0.328 171 T C -2.420 171.479 174.700 -1.335 0.000 0.987 171 T CA -1.943 59.693 62.100 -0.773 0.000 1.049 171 T CB 0.741 69.480 68.868 -0.216 0.000 1.011 171 T HN 0.327 nan 8.240 nan 0.000 0.463 172 P HA 0.138 nan 4.420 nan 0.000 0.208 172 P C -0.990 175.377 177.300 -1.556 0.000 1.341 172 P CA 0.237 62.374 63.100 -1.605 0.000 1.235 172 P CB -1.150 30.047 31.700 -0.837 0.000 1.764 173 F N 0.099 119.830 119.950 -0.365 0.000 3.692 173 F HA 0.096 4.623 4.527 0.000 0.000 0.410 173 F C 0.439 176.165 175.800 -0.122 0.000 1.124 173 F CA -1.036 56.864 58.000 -0.167 0.000 1.474 173 F CB 0.026 38.932 39.000 -0.157 0.000 2.346 173 F HN -0.073 nan 8.300 nan 0.000 0.789 174 D N 0.476 120.913 120.400 0.061 0.000 2.144 174 D HA -0.199 4.441 4.640 0.000 0.000 0.231 174 D C 1.429 177.775 176.300 0.077 0.000 1.397 174 D CA 0.740 54.773 54.000 0.055 0.000 0.898 174 D CB 0.593 41.434 40.800 0.069 0.000 1.338 174 D HN 0.543 nan 8.370 nan 0.000 0.530 175 N N -0.455 118.282 118.700 0.062 0.000 2.188 175 N HA -0.117 4.623 4.740 0.000 0.000 0.184 175 N C -0.247 175.319 175.510 0.093 0.000 1.018 175 N CA 1.300 54.394 53.050 0.074 0.000 0.858 175 N CB 0.269 38.786 38.487 0.049 0.000 0.989 175 N HN 0.162 nan 8.380 nan 0.000 0.426 176 K N 0.266 120.707 120.400 0.068 0.000 2.307 176 K HA 0.354 4.674 4.320 0.000 0.000 0.263 176 K C -0.954 175.784 176.600 0.230 0.000 0.973 176 K CA -0.680 55.664 56.287 0.094 0.000 0.846 176 K CB 1.811 34.161 32.500 -0.249 0.000 1.100 176 K HN 0.204 nan 8.250 nan 0.000 0.438 177 I N -0.998 119.791 120.570 0.364 0.000 2.785 177 I HA 0.609 4.779 4.170 0.000 0.000 0.302 177 I C -0.916 175.379 176.117 0.297 0.000 1.069 177 I CA -1.151 60.341 61.300 0.319 0.000 1.045 177 I CB 2.062 40.223 38.000 0.268 0.000 1.236 177 I HN 0.106 nan 8.210 nan 0.000 0.429 178 V N 4.885 124.953 119.914 0.256 0.000 2.531 178 V HA 0.509 4.629 4.120 0.000 0.000 0.301 178 V C -0.371 175.936 176.094 0.355 0.000 1.034 178 V CA -0.601 61.796 62.300 0.162 0.000 0.865 178 V CB 1.898 33.648 31.823 -0.121 0.000 0.995 178 V HN 0.600 nan 8.190 nan 0.000 0.424 179 V N 5.371 125.483 119.914 0.329 0.000 2.417 179 V HA 0.447 4.567 4.120 0.000 0.000 0.291 179 V C -1.114 175.220 176.094 0.401 0.000 1.024 179 V CA -0.746 61.775 62.300 0.369 0.000 0.861 179 V CB 1.555 33.570 31.823 0.320 0.000 0.985 179 V HN 0.791 nan 8.190 nan 0.000 0.436 180 Y N 5.499 126.016 120.300 0.363 0.000 2.363 180 Y HA 0.516 5.066 4.550 0.000 0.000 0.325 180 Y C 0.608 176.617 175.900 0.182 0.000 0.984 180 Y CA -0.934 57.357 58.100 0.318 0.000 1.248 180 Y CB 0.637 39.455 38.460 0.597 0.000 1.116 180 Y HN 0.790 nan 8.280 nan 0.000 0.470 181 K N 2.526 122.671 120.400 -0.425 0.000 2.554 181 K HA -0.296 4.024 4.320 0.000 0.000 0.167 181 K C 1.025 177.544 176.600 -0.136 0.000 0.814 181 K CA 1.963 58.025 56.287 -0.374 0.000 0.416 181 K CB -1.588 30.577 32.500 -0.557 0.000 0.752 181 K HN 0.819 nan 8.250 nan 0.000 0.770 182 G N 1.456 110.204 108.800 -0.086 0.000 3.233 182 G HA2 0.119 4.079 3.960 0.000 0.000 0.234 182 G HA3 0.119 4.079 3.960 0.000 0.000 0.234 182 G C -0.482 174.436 174.900 0.030 0.000 1.137 182 G CA 0.003 45.093 45.100 -0.016 0.000 0.763 182 G HN 0.330 nan 8.290 nan 0.000 0.549 183 D N 0.482 120.936 120.400 0.090 0.000 2.362 183 D HA 0.451 5.091 4.640 0.000 0.000 0.247 183 D C -0.790 175.589 176.300 0.132 0.000 1.050 183 D CA -0.153 53.901 54.000 0.090 0.000 0.839 183 D CB 2.993 43.903 40.800 0.183 0.000 1.283 183 D HN -0.168 nan 8.370 nan 0.000 0.477 184 V N 2.587 122.492 119.914 -0.015 0.000 2.555 184 V HA 0.401 4.521 4.120 0.000 0.000 0.302 184 V C -1.000 175.051 176.094 -0.070 0.000 1.038 184 V CA -0.677 61.695 62.300 0.119 0.000 0.887 184 V CB 1.223 33.193 31.823 0.245 0.000 0.991 184 V HN 0.432 nan 8.190 nan 0.000 0.434 185 Y N 1.768 122.236 120.300 0.281 0.000 2.425 185 Y HA 0.462 5.012 4.550 0.000 0.000 0.344 185 Y C 0.343 176.368 175.900 0.209 0.000 0.969 185 Y CA -0.969 57.278 58.100 0.245 0.000 1.052 185 Y CB 1.746 40.395 38.460 0.315 0.000 1.215 185 Y HN 0.490 nan 8.280 nan 0.000 0.451 186 N N 4.055 122.936 118.700 0.301 0.000 2.402 186 N HA 0.269 5.009 4.740 0.000 0.000 0.252 186 N C -1.031 174.597 175.510 0.196 0.000 1.118 186 N CA 0.172 53.353 53.050 0.218 0.000 0.945 186 N CB 0.556 39.131 38.487 0.148 0.000 1.147 186 N HN 0.654 nan 8.380 nan 0.000 0.495 187 M N 1.468 121.170 119.600 0.171 0.000 2.324 187 M HA 0.127 4.607 4.480 0.000 0.000 0.288 187 M C -1.265 175.072 176.300 0.061 0.000 1.097 187 M CA -0.722 54.638 55.300 0.100 0.000 0.928 187 M CB 1.743 34.351 32.600 0.014 0.000 1.648 187 M HN 0.203 nan 8.290 nan 0.000 0.460 188 D N 4.748 125.150 120.400 0.003 0.000 2.608 188 D HA 0.154 4.794 4.640 0.000 0.000 0.224 188 D C -0.642 175.620 176.300 -0.064 0.000 1.123 188 D CA -0.029 53.919 54.000 -0.087 0.000 1.030 188 D CB -0.344 40.432 40.800 -0.040 0.000 1.093 188 D HN 0.343 nan 8.370 nan 0.000 0.497 189 Y N 0.865 121.185 120.300 0.033 0.000 2.578 189 Y HA 0.323 4.873 4.550 0.000 0.000 0.339 189 Y C -2.137 173.888 175.900 0.208 0.000 1.231 189 Y CA -2.574 55.592 58.100 0.110 0.000 1.461 189 Y CB -0.787 37.760 38.460 0.146 0.000 1.323 189 Y HN 0.154 nan 8.280 nan 0.000 0.590 190 P HA 0.114 nan 4.420 nan 0.000 0.271 190 P C -2.556 174.964 177.300 0.367 0.000 1.216 190 P CA -1.189 62.076 63.100 0.275 0.000 0.776 190 P CB 0.622 32.444 31.700 0.203 0.000 0.881 191 P HA 0.085 nan 4.420 nan 0.000 0.273 191 P C -0.138 177.209 177.300 0.079 0.000 1.250 191 P CA -0.292 62.961 63.100 0.254 0.000 0.793 191 P CB 0.396 32.175 31.700 0.131 0.000 1.011 192 F N 0.659 120.582 119.950 -0.044 0.000 2.578 192 F HA 0.304 4.831 4.527 0.000 0.000 0.376 192 F C 1.565 177.104 175.800 -0.435 0.000 1.085 192 F CA 1.871 59.686 58.000 -0.309 0.000 1.260 192 F CB -0.373 38.544 39.000 -0.139 0.000 1.095 192 F HN 0.696 nan 8.300 nan 0.000 0.573 193 G N 3.605 111.668 108.800 -1.228 0.000 2.136 193 G HA2 -0.154 3.806 3.960 0.000 0.000 0.242 193 G HA3 -0.154 3.806 3.960 0.000 0.000 0.242 193 G C 0.268 174.586 174.900 -0.970 0.000 0.989 193 G CA 0.166 44.359 45.100 -1.511 0.000 0.682 193 G HN 1.529 nan 8.290 nan 0.000 0.522 194 A N -0.609 121.822 122.820 -0.648 0.000 2.628 194 A HA 0.724 5.044 4.320 0.000 0.000 0.267 194 A C 1.268 178.819 177.584 -0.055 0.000 1.159 194 A CA 1.242 53.152 52.037 -0.212 0.000 0.972 194 A CB 0.250 19.189 19.000 -0.102 0.000 1.211 194 A HN 1.803 nan 8.150 nan 0.000 0.576 195 G N 0.447 109.233 108.800 -0.024 0.000 2.398 195 G HA2 0.421 4.381 3.960 0.000 0.000 0.246 195 G HA3 0.421 4.381 3.960 0.000 0.000 0.246 195 G C 0.012 174.996 174.900 0.141 0.000 1.289 195 G CA -0.288 44.876 45.100 0.106 0.000 0.869 195 G HN 0.423 nan 8.290 nan 0.000 0.543 196 R N 2.344 122.904 120.500 0.100 0.000 2.536 196 R HA 0.289 4.629 4.340 0.000 0.000 0.279 196 R C -2.430 173.896 176.300 0.043 0.000 1.001 196 R CA -1.553 54.589 56.100 0.070 0.000 1.027 196 R CB 1.378 31.723 30.300 0.074 0.000 1.096 196 R HN 0.321 nan 8.270 nan 0.000 0.502 197 P HA 0.035 nan 4.420 nan 0.000 0.271 197 P C 0.422 177.728 177.300 0.010 0.000 1.216 197 P CA 0.410 63.504 63.100 -0.009 0.000 0.776 197 P CB 0.666 32.346 31.700 -0.034 0.000 0.881 198 G N 0.516 109.338 108.800 0.037 0.000 2.168 198 G HA2 -0.216 3.744 3.960 0.000 0.000 0.263 198 G HA3 -0.216 3.744 3.960 0.000 0.000 0.263 198 G C 0.109 175.025 174.900 0.027 0.000 0.977 198 G CA 0.010 45.113 45.100 0.004 0.000 0.659 198 G HN 0.550 nan 8.290 nan 0.000 0.533 199 Q N -1.404 118.473 119.800 0.129 0.000 2.445 199 Q HA 0.561 4.901 4.340 0.000 0.000 0.281 199 Q C -0.236 175.940 176.000 0.293 0.000 1.101 199 Q CA -1.230 54.722 55.803 0.248 0.000 0.833 199 Q CB 1.169 30.029 28.738 0.204 0.000 1.416 199 Q HN 0.287 nan 8.270 nan 0.000 0.451 200 F N 0.917 120.992 119.950 0.209 0.000 2.571 200 F HA 0.240 4.767 4.527 0.000 0.000 0.390 200 F C 1.173 177.044 175.800 0.119 0.000 1.043 200 F CA 1.996 60.073 58.000 0.128 0.000 1.164 200 F CB -0.013 38.965 39.000 -0.037 0.000 1.049 200 F HN 0.786 nan 8.300 nan 0.000 0.552 201 G N 4.044 112.713 108.800 -0.219 0.000 2.148 201 G HA2 -0.310 3.650 3.960 0.000 0.000 0.203 201 G HA3 -0.310 3.650 3.960 0.000 0.000 0.203 201 G C 0.694 175.553 174.900 -0.068 0.000 0.993 201 G CA 0.239 45.245 45.100 -0.158 0.000 0.661 201 G HN 0.775 nan 8.290 nan 0.000 0.518 202 D N -0.158 120.233 120.400 -0.014 0.000 2.221 202 D HA 0.009 4.649 4.640 0.000 0.000 0.204 202 D C 1.154 177.375 176.300 -0.131 0.000 0.982 202 D CA 1.266 55.249 54.000 -0.028 0.000 0.857 202 D CB 0.442 41.269 40.800 0.045 0.000 0.934 202 D HN 0.756 nan 8.370 nan 0.000 0.475 203 I N -0.344 120.167 120.570 -0.097 0.000 2.447 203 I HA 0.253 4.423 4.170 0.000 0.000 0.287 203 I C -1.548 174.478 176.117 -0.151 0.000 1.023 203 I CA -0.604 60.620 61.300 -0.126 0.000 1.083 203 I CB 1.580 39.563 38.000 -0.028 0.000 1.245 203 I HN -0.237 nan 8.210 nan 0.000 0.434 204 Q N 5.104 124.790 119.800 -0.190 0.000 2.321 204 Q HA 0.456 4.796 4.340 0.000 0.000 0.270 204 Q C -1.226 174.792 176.000 0.029 0.000 1.032 204 Q CA -0.644 54.992 55.803 -0.279 0.000 0.784 204 Q CB 2.328 30.523 28.738 -0.904 0.000 1.264 204 Q HN 0.591 nan 8.270 nan 0.000 0.448 205 S N 1.879 117.708 115.700 0.214 0.000 2.596 205 S HA 0.294 4.764 4.470 0.000 0.000 0.318 205 S C 0.755 175.536 174.600 0.301 0.000 1.097 205 S CA -0.548 57.809 58.200 0.262 0.000 1.080 205 S CB 0.634 63.883 63.200 0.082 0.000 0.991 205 S HN 0.635 nan 8.310 nan 0.000 0.471 206 R N 1.783 122.415 120.500 0.220 0.000 2.103 206 R HA -0.062 4.278 4.340 0.000 0.000 0.242 206 R C 0.929 177.230 176.300 0.002 0.000 1.142 206 R CA 1.564 57.665 56.100 0.002 0.000 0.960 206 R CB -0.735 29.410 30.300 -0.258 0.000 0.858 206 R HN 0.817 nan 8.270 nan 0.000 0.439 207 T N -3.225 111.320 114.554 -0.015 0.000 2.896 207 T HA 0.327 4.677 4.350 0.000 0.000 0.297 207 T C -2.381 172.270 174.700 -0.081 0.000 1.108 207 T CA -1.789 60.282 62.100 -0.049 0.000 1.004 207 T CB 2.987 71.826 68.868 -0.050 0.000 1.159 207 T HN -0.167 nan 8.240 nan 0.000 0.499 208 P HA 0.090 nan 4.420 nan 0.000 0.230 208 P C 0.512 177.722 177.300 -0.151 0.000 1.158 208 P CA 0.768 63.729 63.100 -0.231 0.000 0.769 208 P CB 0.192 31.642 31.700 -0.417 0.000 0.807 209 E N -0.684 119.457 120.200 -0.098 0.000 2.452 209 E HA 0.061 4.411 4.350 0.000 0.000 0.197 209 E C 0.800 177.374 176.600 -0.044 0.000 1.022 209 E CA -0.055 56.306 56.400 -0.066 0.000 0.890 209 E CB -0.281 29.387 29.700 -0.053 0.000 0.918 209 E HN 0.041 nan 8.360 nan 0.000 0.496 210 S N 0.879 116.556 115.700 -0.038 0.000 2.558 210 S HA -0.067 4.403 4.470 0.000 0.000 0.293 210 S C 1.102 175.698 174.600 -0.006 0.000 1.292 210 S CA 0.046 58.235 58.200 -0.018 0.000 1.063 210 S CB 0.450 63.648 63.200 -0.003 0.000 0.831 210 S HN -0.005 nan 8.310 nan 0.000 0.499 211 K N 2.532 122.931 120.400 -0.002 0.000 2.078 211 K HA 0.048 4.368 4.320 0.000 0.000 0.203 211 K C -0.142 176.469 176.600 0.019 0.000 1.043 211 K CA 0.918 57.207 56.287 0.003 0.000 0.960 211 K CB -0.597 31.901 32.500 -0.005 0.000 0.761 211 K HN 0.788 nan 8.250 nan 0.000 0.448 212 D N 1.796 122.213 120.400 0.027 0.000 2.295 212 D HA 0.214 4.854 4.640 0.000 0.000 0.248 212 D C 0.083 176.447 176.300 0.107 0.000 1.154 212 D CA -0.548 53.482 54.000 0.050 0.000 0.857 212 D CB 1.296 42.121 40.800 0.042 0.000 1.117 212 D HN -0.100 nan 8.370 nan 0.000 0.468 213 V N 0.025 120.002 119.914 0.106 0.000 2.769 213 V HA 0.575 4.695 4.120 0.000 0.000 0.312 213 V C -0.795 175.367 176.094 0.114 0.000 1.058 213 V CA -1.300 61.083 62.300 0.139 0.000 0.952 213 V CB 1.446 33.307 31.823 0.064 0.000 1.019 213 V HN 0.550 nan 8.190 nan 0.000 0.445 214 Y N 2.673 122.916 120.300 -0.094 0.000 2.308 214 Y HA 0.757 5.307 4.550 0.000 0.000 0.329 214 Y C 0.052 175.813 175.900 -0.231 0.000 1.111 214 Y CA -0.070 57.879 58.100 -0.251 0.000 1.179 214 Y CB 0.999 39.053 38.460 -0.675 0.000 1.201 214 Y HN 1.184 nan 8.280 nan 0.000 0.483 215 A N 5.172 127.421 122.820 -0.953 0.000 2.427 215 A HA 0.516 4.836 4.320 0.000 0.000 0.298 215 A C -1.657 175.411 177.584 -0.859 0.000 1.036 215 A CA -0.797 50.779 52.037 -0.768 0.000 0.701 215 A CB 1.036 19.803 19.000 -0.389 0.000 1.250 215 A HN 0.733 nan 8.150 nan 0.000 0.412 216 N N 1.535 119.840 118.700 -0.660 0.000 2.710 216 N HA 0.243 4.983 4.740 0.000 0.000 0.244 216 N C -0.498 174.852 175.510 -0.266 0.000 1.321 216 N CA 0.306 53.120 53.050 -0.395 0.000 0.758 216 N CB 1.090 39.415 38.487 -0.270 0.000 1.284 216 N HN 0.618 nan 8.380 nan 0.000 0.530 217 T N -0.590 113.788 114.554 -0.292 0.000 3.255 217 T HA 0.153 4.503 4.350 0.000 0.000 0.243 217 T C 0.377 174.973 174.700 -0.173 0.000 1.057 217 T CA -0.450 61.475 62.100 -0.291 0.000 1.121 217 T CB -0.296 68.202 68.868 -0.616 0.000 1.104 217 T HN 0.380 nan 8.240 nan 0.000 0.571 218 Q N 0.978 120.710 119.800 -0.113 0.000 2.221 218 Q HA -0.151 4.189 4.340 0.000 0.000 0.367 218 Q C -0.140 175.835 176.000 -0.041 0.000 1.202 218 Q CA 0.177 55.944 55.803 -0.060 0.000 1.146 218 Q CB -0.916 27.805 28.738 -0.030 0.000 1.422 218 Q HN 0.714 nan 8.270 nan 0.000 0.390 219 L N 0.958 122.136 121.223 -0.074 0.000 2.433 219 L HA 0.126 4.466 4.340 0.000 0.000 0.275 219 L C -0.375 176.483 176.870 -0.020 0.000 1.128 219 L CA -0.106 54.707 54.840 -0.045 0.000 0.875 219 L CB 0.627 42.611 42.059 -0.125 0.000 1.171 219 L HN -0.052 nan 8.230 nan 0.000 0.463 220 V N 6.474 126.411 119.914 0.039 0.000 2.482 220 V HA 0.315 4.435 4.120 0.000 0.000 0.295 220 V C 0.065 176.214 176.094 0.092 0.000 1.026 220 V CA -0.612 61.713 62.300 0.041 0.000 0.856 220 V CB 1.843 33.686 31.823 0.034 0.000 1.001 220 V HN 0.555 nan 8.190 nan 0.000 0.424 221 L N 4.734 126.010 121.223 0.087 0.000 2.349 221 L HA 0.451 4.791 4.340 0.000 0.000 0.275 221 L C 0.321 177.311 176.870 0.200 0.000 1.115 221 L CA 0.024 54.955 54.840 0.151 0.000 0.820 221 L CB 0.758 42.904 42.059 0.145 0.000 1.135 221 L HN 0.638 nan 8.230 nan 0.000 0.445 222 Q N 2.170 122.036 119.800 0.110 0.000 2.248 222 Q HA 0.418 4.758 4.340 0.000 0.000 0.263 222 Q C -0.510 175.271 176.000 -0.365 0.000 1.007 222 Q CA -0.975 54.819 55.803 -0.016 0.000 0.877 222 Q CB 2.130 30.835 28.738 -0.056 0.000 1.315 222 Q HN 0.405 nan 8.270 nan 0.000 0.454 223 R N 2.516 122.702 120.500 -0.522 0.000 2.449 223 R HA 0.141 4.481 4.340 0.000 0.000 0.296 223 R C -2.123 173.812 176.300 -0.608 0.000 1.047 223 R CA -1.135 54.348 56.100 -1.029 0.000 1.018 223 R CB 0.279 30.306 30.300 -0.455 0.000 0.962 223 R HN 0.374 nan 8.270 nan 0.000 0.428 224 P HA 0.036 nan 4.420 nan 0.000 0.272 224 P C -0.926 176.373 177.300 -0.002 0.000 1.223 224 P CA -0.240 62.704 63.100 -0.259 0.000 0.784 224 P CB 0.757 32.337 31.700 -0.200 0.000 0.923 225 A N 2.148 125.126 122.820 0.264 0.000 2.466 225 A HA 0.416 4.736 4.320 0.000 0.000 0.238 225 A C 0.715 178.352 177.584 0.087 0.000 1.074 225 A CA -0.009 52.100 52.037 0.120 0.000 0.774 225 A CB -0.586 18.446 19.000 0.053 0.000 1.015 225 A HN 0.663 nan 8.150 nan 0.000 0.498 226 A N 1.158 124.018 122.820 0.067 0.000 2.561 226 A HA 0.455 4.775 4.320 0.000 0.000 0.251 226 A C 1.620 179.293 177.584 0.148 0.000 1.062 226 A CA 0.775 52.873 52.037 0.102 0.000 0.761 226 A CB -1.136 17.916 19.000 0.086 0.000 0.986 226 A HN 2.768 nan 8.150 nan 0.000 0.510 227 G N 2.714 111.649 108.800 0.225 0.000 2.203 227 G HA2 -0.189 3.771 3.960 0.000 0.000 0.263 227 G HA3 -0.189 3.771 3.960 0.000 0.000 0.263 227 G C 0.283 175.319 174.900 0.226 0.000 1.012 227 G CA 0.731 46.044 45.100 0.355 0.000 0.749 227 G HN 1.283 nan 8.290 nan 0.000 0.512 228 T N -0.125 114.508 114.554 0.131 0.000 2.812 228 T HA 0.520 4.870 4.350 0.000 0.000 0.282 228 T C 0.116 174.899 174.700 0.139 0.000 0.990 228 T CA -0.480 61.667 62.100 0.078 0.000 0.960 228 T CB 2.443 71.281 68.868 -0.050 0.000 0.948 228 T HN 0.456 nan 8.240 nan 0.000 0.438 229 V N 6.962 126.930 119.914 0.091 0.000 2.334 229 V HA 0.491 4.611 4.120 0.000 0.000 0.267 229 V C 0.035 176.233 176.094 0.173 0.000 1.040 229 V CA -0.445 61.904 62.300 0.081 0.000 0.866 229 V CB -0.616 31.182 31.823 -0.041 0.000 1.019 229 V HN 1.017 nan 8.190 nan 0.000 0.468 230 H N 2.864 121.926 119.070 -0.014 0.000 2.987 230 H HA 0.485 5.041 4.556 0.000 0.000 0.316 230 H C -1.903 173.434 175.328 0.016 0.000 1.380 230 H CA -1.194 54.857 56.048 0.005 0.000 1.160 230 H CB 1.740 31.505 29.762 0.006 0.000 1.865 230 H HN 0.138 nan 8.280 nan 0.000 0.521 231 V N 2.978 122.819 119.914 -0.121 0.000 2.235 231 V HA 0.283 4.403 4.120 0.000 0.000 0.266 231 V C -2.265 173.779 176.094 -0.082 0.000 1.055 231 V CA -1.169 61.054 62.300 -0.129 0.000 0.844 231 V CB 0.330 32.154 31.823 0.001 0.000 1.097 231 V HN 0.528 nan 8.190 nan 0.000 0.453 232 P HA 0.394 nan 4.420 nan 0.000 0.275 232 P C -1.192 176.142 177.300 0.056 0.000 1.227 232 P CA 0.028 63.045 63.100 -0.139 0.000 0.781 232 P CB 0.821 32.378 31.700 -0.238 0.000 0.906 233 Y N -1.412 118.854 120.300 -0.057 0.000 2.609 233 Y HA 0.644 5.194 4.550 0.000 0.000 0.336 233 Y C -1.051 174.841 175.900 -0.014 0.000 1.129 233 Y CA -1.255 56.826 58.100 -0.031 0.000 1.040 233 Y CB 0.855 39.297 38.460 -0.029 0.000 1.310 233 Y HN 0.406 nan 8.280 nan 0.000 0.460 234 S N 2.129 117.869 115.700 0.066 0.000 2.478 234 S HA 0.686 5.156 4.470 0.000 0.000 0.312 234 S C -1.080 173.587 174.600 0.113 0.000 1.094 234 S CA -0.640 57.564 58.200 0.006 0.000 1.081 234 S CB 1.866 65.068 63.200 0.003 0.000 1.007 234 S HN 0.874 nan 8.310 nan 0.000 0.475 235 Q N 1.364 121.224 119.800 0.101 0.000 2.320 235 Q HA 0.582 4.922 4.340 0.000 0.000 0.272 235 Q C -1.234 174.836 176.000 0.116 0.000 1.023 235 Q CA -0.821 55.069 55.803 0.145 0.000 0.855 235 Q CB 2.158 31.074 28.738 0.298 0.000 1.367 235 Q HN 1.060 nan 8.270 nan 0.000 0.406 236 A N 4.472 127.327 122.820 0.059 0.000 2.524 236 A HA 0.426 4.746 4.320 0.000 0.000 0.250 236 A C -2.296 175.385 177.584 0.162 0.000 1.078 236 A CA -0.695 51.377 52.037 0.059 0.000 0.761 236 A CB -0.325 18.684 19.000 0.014 0.000 1.012 236 A HN 0.445 nan 8.150 nan 0.000 0.500 237 P HA 0.056 nan 4.420 nan 0.000 0.270 237 P C 0.274 177.690 177.300 0.193 0.000 1.223 237 P CA -0.164 63.024 63.100 0.146 0.000 0.785 237 P CB 0.429 32.165 31.700 0.061 0.000 0.923 238 S N 1.044 116.794 115.700 0.084 0.000 2.885 238 S HA -0.009 4.461 4.470 0.000 0.000 0.334 238 S C 1.858 176.585 174.600 0.212 0.000 1.224 238 S CA 0.441 58.678 58.200 0.061 0.000 1.080 238 S CB -0.805 62.308 63.200 -0.146 0.000 0.801 238 S HN 0.618 nan 8.310 nan 0.000 0.510 239 G N 4.566 113.534 108.800 0.279 0.000 2.422 239 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 239 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 239 G C 0.970 176.101 174.900 0.385 0.000 1.140 239 G CA 0.623 45.908 45.100 0.308 0.000 0.775 239 G HN 0.779 nan 8.290 nan 0.000 0.545 240 F N 1.393 121.446 119.950 0.171 0.000 2.146 240 F HA 0.137 4.664 4.527 0.000 0.000 0.298 240 F C 2.581 178.512 175.800 0.219 0.000 1.096 240 F CA 1.478 59.593 58.000 0.192 0.000 1.275 240 F CB -0.054 38.996 39.000 0.085 0.000 1.008 240 F HN -0.001 nan 8.300 nan 0.000 0.480 241 K N -1.052 119.401 120.400 0.088 0.000 2.097 241 K HA -0.235 4.085 4.320 0.000 0.000 0.206 241 K C 2.050 178.639 176.600 -0.019 0.000 1.049 241 K CA 1.723 57.981 56.287 -0.048 0.000 0.933 241 K CB -0.652 31.869 32.500 0.035 0.000 0.717 241 K HN 0.370 nan 8.250 nan 0.000 0.442 242 Y N -0.083 120.220 120.300 0.004 0.000 2.200 242 Y HA -0.254 4.296 4.550 0.000 0.000 0.290 242 Y C 2.118 178.028 175.900 0.017 0.000 1.137 242 Y CA 1.413 59.525 58.100 0.021 0.000 1.163 242 Y CB -0.376 38.133 38.460 0.083 0.000 0.988 242 Y HN 0.198 nan 8.280 nan 0.000 0.518 243 W N 0.697 121.952 121.300 -0.075 0.000 2.363 243 W HA -0.198 4.462 4.660 0.000 0.000 0.296 243 W C 1.743 178.048 176.519 -0.357 0.000 1.212 243 W CA 1.942 59.191 57.345 -0.161 0.000 1.260 243 W CB -0.542 28.992 29.460 0.124 0.000 1.131 243 W HN 0.080 nan 8.180 nan 0.000 0.530 244 L N 1.197 122.056 121.223 -0.607 0.000 2.129 244 L HA -0.268 4.072 4.340 0.000 0.000 0.212 244 L C 2.536 179.001 176.870 -0.676 0.000 1.087 244 L CA 2.245 56.569 54.840 -0.859 0.000 0.757 244 L CB -0.834 40.788 42.059 -0.729 0.000 0.896 244 L HN 0.168 nan 8.230 nan 0.000 0.434 245 K N -1.619 118.471 120.400 -0.518 0.000 2.334 245 K HA 0.020 4.340 4.320 0.000 0.000 0.195 245 K C 1.307 177.638 176.600 -0.448 0.000 1.045 245 K CA 0.297 56.339 56.287 -0.408 0.000 1.004 245 K CB 0.227 32.555 32.500 -0.286 0.000 0.837 245 K HN 0.095 nan 8.250 nan 0.000 0.510 246 E N 1.732 121.588 120.200 -0.574 0.000 2.476 246 E HA 0.003 4.353 4.350 0.000 0.000 0.199 246 E C 1.694 178.020 176.600 -0.456 0.000 1.021 246 E CA 0.101 56.203 56.400 -0.496 0.000 0.907 246 E CB 0.399 29.734 29.700 -0.608 0.000 0.974 246 E HN 0.456 nan 8.360 nan 0.000 0.489 247 R N 1.091 121.132 120.500 -0.764 0.000 2.127 247 R HA -0.052 4.288 4.340 0.000 0.000 0.238 247 R C 1.219 177.312 176.300 -0.345 0.000 1.134 247 R CA 1.122 56.696 56.100 -0.877 0.000 0.975 247 R CB -0.648 28.548 30.300 -1.841 0.000 0.865 247 R HN 0.022 nan 8.270 nan 0.000 0.447 248 G N 0.703 109.362 108.800 -0.235 0.000 2.642 248 G HA2 -0.157 3.803 3.960 0.000 0.000 0.231 248 G HA3 -0.157 3.803 3.960 0.000 0.000 0.231 248 G C -0.375 174.567 174.900 0.070 0.000 1.338 248 G CA -0.126 44.936 45.100 -0.063 0.000 0.883 248 G HN 0.708 nan 8.290 nan 0.000 0.570 249 A N -0.030 122.827 122.820 0.062 0.000 2.440 249 A HA 0.718 5.038 4.320 0.000 0.000 0.251 249 A C 1.149 178.816 177.584 0.138 0.000 1.089 249 A CA 1.158 53.223 52.037 0.047 0.000 0.779 249 A CB 0.094 19.080 19.000 -0.024 0.000 1.022 249 A HN 2.435 nan 8.150 nan 0.000 0.492 250 S N 2.044 117.766 115.700 0.038 0.000 2.617 250 S HA 0.305 4.775 4.470 0.000 0.000 0.259 250 S C 1.088 175.623 174.600 -0.109 0.000 1.301 250 S CA -0.352 57.624 58.200 -0.372 0.000 0.984 250 S CB 0.199 63.103 63.200 -0.493 0.000 0.954 250 S HN 0.564 nan 8.310 nan 0.000 0.572 251 L N 0.306 121.424 121.223 -0.176 0.000 2.187 251 L HA -0.165 4.175 4.340 0.000 0.000 0.213 251 L C 2.976 179.796 176.870 -0.083 0.000 1.100 251 L CA 1.602 56.395 54.840 -0.080 0.000 0.765 251 L CB -0.650 41.359 42.059 -0.084 0.000 0.904 251 L HN 0.824 nan 8.230 nan 0.000 0.437 252 Q N -0.522 119.193 119.800 -0.141 0.000 2.234 252 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 252 Q C 1.874 177.651 176.000 -0.371 0.000 0.980 252 Q CA 1.736 57.380 55.803 -0.266 0.000 0.869 252 Q CB -0.037 28.479 28.738 -0.369 0.000 0.912 252 Q HN 0.568 nan 8.270 nan 0.000 0.436 253 H N -2.099 116.945 119.070 -0.045 0.000 2.604 253 H HA 0.177 4.733 4.556 0.000 0.000 0.273 253 H C 1.625 176.933 175.328 -0.033 0.000 0.971 253 H CA 1.439 57.466 56.048 -0.036 0.000 1.249 253 H CB 0.319 30.061 29.762 -0.033 0.000 1.449 253 H HN 0.500 nan 8.280 nan 0.000 0.512 254 T N -1.376 113.223 114.554 0.075 0.000 3.037 254 T HA 0.357 4.707 4.350 0.000 0.000 0.252 254 T C 1.220 175.924 174.700 0.006 0.000 1.073 254 T CA 0.177 62.299 62.100 0.038 0.000 1.091 254 T CB -0.092 68.805 68.868 0.049 0.000 0.935 254 T HN 0.251 nan 8.240 nan 0.000 0.488 255 A N 3.635 126.456 122.820 0.003 0.000 2.511 255 A HA 0.529 4.849 4.320 0.000 0.000 0.242 255 A C -1.949 175.616 177.584 -0.031 0.000 1.069 255 A CA -1.040 51.010 52.037 0.022 0.000 0.763 255 A CB -0.383 18.649 19.000 0.052 0.000 1.001 255 A HN 0.371 nan 8.150 nan 0.000 0.498 256 P HA 0.413 nan 4.420 nan 0.000 0.275 256 P C -0.066 177.092 177.300 -0.238 0.000 1.266 256 P CA -0.360 62.545 63.100 -0.325 0.000 0.793 256 P CB -0.044 31.295 31.700 -0.602 0.000 1.074 257 F N -2.376 117.471 119.950 -0.172 0.000 3.069 257 F HA -0.193 4.334 4.527 0.000 0.000 0.285 257 F C 1.299 177.038 175.800 -0.102 0.000 0.827 257 F CA 0.785 58.687 58.000 -0.164 0.000 1.108 257 F CB -2.652 36.191 39.000 -0.261 0.000 1.252 257 F HN 0.630 nan 8.300 nan 0.000 0.483 258 G N -0.652 108.159 108.800 0.018 0.000 2.249 258 G HA2 -0.335 3.625 3.960 0.000 0.000 0.273 258 G HA3 -0.335 3.625 3.960 0.000 0.000 0.273 258 G C 0.252 175.167 174.900 0.026 0.000 1.036 258 G CA -0.203 44.902 45.100 0.008 0.000 0.824 258 G HN 0.697 nan 8.290 nan 0.000 0.504 259 c N 0.903 119.532 118.600 0.049 0.000 2.642 259 c HA 0.380 4.950 4.570 0.000 0.000 0.420 259 c C 0.741 174.842 174.090 0.017 0.000 1.349 259 c CA -0.358 56.013 56.329 0.070 0.000 1.821 259 c CB 0.591 43.183 42.510 0.137 0.000 2.637 259 c HN 0.562 nan 8.230 nan 0.000 0.605 260 Q N 3.252 123.066 119.800 0.023 0.000 2.307 260 Q HA 0.523 4.863 4.340 0.000 0.000 0.262 260 Q C -0.467 175.545 176.000 0.019 0.000 0.961 260 Q CA -0.279 55.520 55.803 -0.007 0.000 0.882 260 Q CB 1.716 30.453 28.738 -0.001 0.000 1.264 260 Q HN 0.550 nan 8.270 nan 0.000 0.446 261 I N 1.621 122.190 120.570 -0.003 0.000 2.354 261 I HA 0.599 4.769 4.170 0.000 0.000 0.292 261 I C -0.018 176.123 176.117 0.041 0.000 0.989 261 I CA -0.661 60.673 61.300 0.057 0.000 1.188 261 I CB 1.048 39.083 38.000 0.059 0.000 1.342 261 I HN 0.528 nan 8.210 nan 0.000 0.457 262 A N 5.001 127.859 122.820 0.065 0.000 2.386 262 A HA 0.936 5.256 4.320 0.000 0.000 0.308 262 A C -0.042 177.549 177.584 0.012 0.000 1.128 262 A CA -0.414 51.639 52.037 0.026 0.000 0.789 262 A CB 1.686 20.696 19.000 0.017 0.000 1.325 262 A HN 0.742 nan 8.150 nan 0.000 0.437 263 T N -1.918 112.631 114.554 -0.010 0.000 2.926 263 T HA 0.571 4.921 4.350 0.000 0.000 0.289 263 T C -0.043 174.634 174.700 -0.037 0.000 1.054 263 T CA -0.333 61.749 62.100 -0.031 0.000 1.015 263 T CB 1.051 69.909 68.868 -0.017 0.000 1.167 263 T HN 1.429 nan 8.240 nan 0.000 0.526 264 N N 1.776 120.447 118.700 -0.048 0.000 2.641 264 N HA -0.102 4.638 4.740 0.000 0.000 0.267 264 N C -2.445 173.040 175.510 -0.042 0.000 1.087 264 N CA 0.363 53.390 53.050 -0.038 0.000 0.731 264 N CB -0.807 37.671 38.487 -0.014 0.000 0.886 264 N HN 0.748 nan 8.380 nan 0.000 0.547 265 P HA 0.322 nan 4.420 nan 0.000 0.281 265 P C -0.209 177.007 177.300 -0.141 0.000 1.264 265 P CA -0.770 62.261 63.100 -0.114 0.000 0.824 265 P CB 0.904 32.533 31.700 -0.118 0.000 1.092 266 V N 0.279 120.052 119.914 -0.235 0.000 2.529 266 V HA 0.443 4.563 4.120 0.000 0.000 0.292 266 V C 0.139 176.053 176.094 -0.300 0.000 1.028 266 V CA -0.182 61.947 62.300 -0.284 0.000 1.074 266 V CB -0.468 31.104 31.823 -0.417 0.000 0.958 266 V HN 0.830 nan 8.190 nan 0.000 0.481 267 R N 3.760 124.198 120.500 -0.103 0.000 2.680 267 R HA 0.806 5.146 4.340 0.000 0.000 0.269 267 R C -1.064 175.416 176.300 0.299 0.000 1.026 267 R CA -0.451 55.683 56.100 0.057 0.000 0.889 267 R CB 1.819 32.130 30.300 0.018 0.000 1.241 267 R HN 1.033 nan 8.270 nan 0.000 0.463 268 A N 2.155 125.188 122.820 0.355 0.000 2.249 268 A HA 0.552 4.872 4.320 0.000 0.000 0.314 268 A C -0.409 177.269 177.584 0.156 0.000 1.290 268 A CA -0.672 51.506 52.037 0.236 0.000 0.893 268 A CB 0.941 20.040 19.000 0.163 0.000 1.165 268 A HN 0.415 nan 8.150 nan 0.000 0.530 269 V N 3.326 123.308 119.914 0.113 0.000 2.459 269 V HA 0.349 4.469 4.120 0.000 0.000 0.295 269 V C -0.043 176.095 176.094 0.074 0.000 1.029 269 V CA -0.841 61.507 62.300 0.080 0.000 0.874 269 V CB 1.094 32.948 31.823 0.053 0.000 0.985 269 V HN 0.966 nan 8.190 nan 0.000 0.438 270 N N 1.602 120.344 118.700 0.070 0.000 2.758 270 N HA -0.185 4.555 4.740 0.000 0.000 0.248 270 N C 0.293 175.849 175.510 0.076 0.000 1.076 270 N CA 0.806 53.894 53.050 0.063 0.000 0.696 270 N CB -1.611 36.904 38.487 0.047 0.000 0.979 270 N HN 0.794 nan 8.380 nan 0.000 0.550 271 c N 0.867 119.529 118.600 0.103 0.000 2.269 271 c HA 0.399 4.969 4.570 0.000 0.000 0.378 271 c C 1.536 175.632 174.090 0.010 0.000 1.319 271 c CA -0.262 56.140 56.329 0.121 0.000 1.721 271 c CB -2.010 40.677 42.510 0.296 0.000 1.998 271 c HN 0.623 nan 8.230 nan 0.000 0.582 272 A N 0.926 123.754 122.820 0.013 0.000 1.760 272 A HA -0.004 4.316 4.320 0.000 0.000 0.332 272 A C 0.127 177.572 177.584 -0.232 0.000 1.031 272 A CA 0.914 52.927 52.037 -0.040 0.000 1.472 272 A CB -0.484 18.529 19.000 0.021 0.000 0.706 272 A HN 0.667 nan 8.150 nan 0.000 0.234 273 V N 3.305 123.059 119.914 -0.267 0.000 2.447 273 V HA 0.680 4.800 4.120 0.000 0.000 0.292 273 V C 0.684 176.615 176.094 -0.271 0.000 1.021 273 V CA 1.175 63.179 62.300 -0.494 0.000 0.850 273 V CB 0.836 32.359 31.823 -0.501 0.000 1.005 273 V HN 2.632 nan 8.190 nan 0.000 0.426 274 G N 6.118 114.749 108.800 -0.280 0.000 2.593 274 G HA2 -0.200 3.760 3.960 0.000 0.000 0.237 274 G HA3 -0.200 3.760 3.960 0.000 0.000 0.237 274 G C -0.369 174.471 174.900 -0.099 0.000 1.312 274 G CA 0.177 45.185 45.100 -0.153 0.000 0.896 274 G HN 1.442 nan 8.290 nan 0.000 0.574 275 N N -1.060 117.599 118.700 -0.069 0.000 2.453 275 N HA 0.648 5.388 4.740 0.000 0.000 0.290 275 N C -0.606 174.880 175.510 -0.039 0.000 1.250 275 N CA -0.927 52.086 53.050 -0.061 0.000 0.815 275 N CB 2.213 40.659 38.487 -0.069 0.000 1.381 275 N HN 0.835 nan 8.380 nan 0.000 0.510 276 M N 0.651 120.227 119.600 -0.041 0.000 2.106 276 M HA 0.373 4.853 4.480 0.000 0.000 0.288 276 M C -2.993 173.296 176.300 -0.019 0.000 0.941 276 M CA -1.706 53.584 55.300 -0.016 0.000 0.934 276 M CB 2.228 34.830 32.600 0.004 0.000 1.551 276 M HN 0.314 nan 8.290 nan 0.000 0.437 277 P HA 0.387 nan 4.420 nan 0.000 0.275 277 P C -1.207 176.097 177.300 0.007 0.000 1.227 277 P CA -0.006 63.085 63.100 -0.015 0.000 0.781 277 P CB 0.669 32.358 31.700 -0.017 0.000 0.906 278 I N 1.341 121.914 120.570 0.005 0.000 2.466 278 I HA 0.300 4.470 4.170 0.000 0.000 0.289 278 I C -0.039 176.081 176.117 0.005 0.000 1.026 278 I CA -0.487 60.839 61.300 0.043 0.000 1.078 278 I CB 2.002 40.060 38.000 0.096 0.000 1.249 278 I HN 0.202 nan 8.210 nan 0.000 0.429 279 S N 7.446 123.147 115.700 0.003 0.000 2.456 279 S HA 0.716 5.186 4.470 0.000 0.000 0.316 279 S C -0.773 173.761 174.600 -0.110 0.000 1.089 279 S CA -0.443 57.722 58.200 -0.059 0.000 1.101 279 S CB 0.428 63.591 63.200 -0.062 0.000 0.995 279 S HN 0.430 nan 8.310 nan 0.000 0.468 280 I N 4.006 124.478 120.570 -0.162 0.000 2.411 280 I HA 0.335 4.505 4.170 0.000 0.000 0.284 280 I C -0.336 175.633 176.117 -0.246 0.000 1.012 280 I CA -0.551 60.526 61.300 -0.372 0.000 1.119 280 I CB 1.720 39.457 38.000 -0.439 0.000 1.261 280 I HN 0.508 nan 8.210 nan 0.000 0.448 281 D N 8.136 128.373 120.400 -0.272 0.000 2.468 281 D HA 0.295 4.935 4.640 0.000 0.000 0.218 281 D C -0.137 176.097 176.300 -0.109 0.000 1.155 281 D CA -0.328 53.584 54.000 -0.147 0.000 0.924 281 D CB 0.604 41.332 40.800 -0.119 0.000 1.029 281 D HN 0.374 nan 8.370 nan 0.000 0.515 282 I N 5.561 126.139 120.570 0.013 0.000 2.471 282 I HA 0.119 4.289 4.170 0.000 0.000 0.286 282 I C -1.657 174.569 176.117 0.182 0.000 1.079 282 I CA -1.422 59.928 61.300 0.083 0.000 1.398 282 I CB 0.802 38.871 38.000 0.115 0.000 1.403 282 I HN 0.163 nan 8.210 nan 0.000 0.530 283 P HA 0.020 nan 4.420 nan 0.000 0.272 283 P C 0.417 177.829 177.300 0.186 0.000 1.223 283 P CA -0.206 62.967 63.100 0.121 0.000 0.784 283 P CB 0.949 32.697 31.700 0.081 0.000 0.923 284 E N 2.234 122.530 120.200 0.159 0.000 2.097 284 E HA -0.239 4.111 4.350 0.000 0.000 0.196 284 E C 1.969 178.654 176.600 0.142 0.000 1.000 284 E CA 2.063 58.550 56.400 0.145 0.000 0.804 284 E CB -0.709 29.027 29.700 0.060 0.000 0.740 284 E HN 0.511 nan 8.360 nan 0.000 0.454 285 A N 0.577 123.450 122.820 0.089 0.000 1.972 285 A HA -0.088 4.232 4.320 0.000 0.000 0.219 285 A C 2.348 179.939 177.584 0.011 0.000 1.169 285 A CA 1.705 53.775 52.037 0.056 0.000 0.635 285 A CB -0.747 18.278 19.000 0.042 0.000 0.810 285 A HN 0.416 nan 8.150 nan 0.000 0.446 286 A N -1.151 121.638 122.820 -0.051 0.000 2.015 286 A HA 0.258 4.578 4.320 0.000 0.000 0.219 286 A C 0.611 178.011 177.584 -0.308 0.000 1.163 286 A CA 0.256 52.154 52.037 -0.233 0.000 0.646 286 A CB -0.407 18.395 19.000 -0.330 0.000 0.806 286 A HN 0.358 nan 8.150 nan 0.000 0.448 287 F N 0.827 120.732 119.950 -0.076 0.000 2.399 287 F HA 0.416 4.943 4.527 0.000 0.000 0.342 287 F C 0.950 176.783 175.800 0.055 0.000 1.106 287 F CA 0.301 58.259 58.000 -0.069 0.000 1.196 287 F CB 1.232 40.061 39.000 -0.284 0.000 1.163 287 F HN 0.027 nan 8.300 nan 0.000 0.547 288 T N 0.768 115.506 114.554 0.307 0.000 2.824 288 T HA 0.550 4.900 4.350 0.000 0.000 0.282 288 T C -0.239 174.610 174.700 0.248 0.000 0.993 288 T CA -1.214 61.018 62.100 0.219 0.000 0.967 288 T CB 1.156 70.077 68.868 0.089 0.000 0.960 288 T HN 0.480 nan 8.240 nan 0.000 0.441 289 R N 1.519 122.094 120.500 0.126 0.000 2.694 289 R HA 0.226 4.566 4.340 0.000 0.000 0.268 289 R C 1.988 178.245 176.300 -0.070 0.000 1.061 289 R CA -0.050 55.986 56.100 -0.108 0.000 1.133 289 R CB 0.589 30.771 30.300 -0.197 0.000 1.020 289 R HN 0.700 nan 8.270 nan 0.000 0.475 290 V N 0.398 120.240 119.914 -0.120 0.000 2.392 290 V HA -0.210 3.910 4.120 0.000 0.000 0.249 290 V C 1.823 177.882 176.094 -0.058 0.000 1.059 290 V CA 1.688 63.944 62.300 -0.072 0.000 1.051 290 V CB -0.682 31.093 31.823 -0.080 0.000 0.658 290 V HN 0.584 nan 8.190 nan 0.000 0.455 291 V N 0.674 120.544 119.914 -0.073 0.000 2.453 291 V HA -0.148 3.972 4.120 0.000 0.000 0.247 291 V C 2.441 178.514 176.094 -0.035 0.000 1.048 291 V CA 2.187 64.455 62.300 -0.053 0.000 1.049 291 V CB -0.865 30.922 31.823 -0.060 0.000 0.672 291 V HN 0.536 nan 8.190 nan 0.000 0.457 292 D N 0.503 120.883 120.400 -0.033 0.000 2.312 292 D HA 0.088 4.728 4.640 0.000 0.000 0.211 292 D C 0.930 177.225 176.300 -0.008 0.000 0.964 292 D CA 0.937 54.928 54.000 -0.014 0.000 0.877 292 D CB 0.210 41.009 40.800 -0.001 0.000 0.924 292 D HN 0.491 nan 8.370 nan 0.000 0.515 293 A N 1.553 124.367 122.820 -0.012 0.000 2.303 293 A HA 0.504 4.824 4.320 0.000 0.000 0.317 293 A C -2.416 175.158 177.584 -0.016 0.000 1.149 293 A CA -1.295 50.735 52.037 -0.011 0.000 0.822 293 A CB 0.668 19.664 19.000 -0.007 0.000 1.131 293 A HN -0.161 nan 8.150 nan 0.000 0.493 294 P HA 0.164 nan 4.420 nan 0.000 0.271 294 P C -0.309 176.980 177.300 -0.018 0.000 1.218 294 P CA -0.021 63.069 63.100 -0.016 0.000 0.780 294 P CB 0.808 32.495 31.700 -0.021 0.000 0.901 295 S N 2.386 118.082 115.700 -0.006 0.000 2.457 295 S HA 0.376 4.846 4.470 0.000 0.000 0.289 295 S C -0.486 174.119 174.600 0.009 0.000 1.163 295 S CA -0.638 57.560 58.200 -0.003 0.000 1.078 295 S CB -0.341 62.859 63.200 -0.000 0.000 0.987 295 S HN 0.210 nan 8.310 nan 0.000 0.482 296 L N 5.649 126.874 121.223 0.003 0.000 2.275 296 L HA 0.518 4.858 4.340 0.000 0.000 0.288 296 L C 0.496 177.387 176.870 0.034 0.000 1.046 296 L CA -0.044 54.807 54.840 0.020 0.000 0.805 296 L CB 0.795 42.848 42.059 -0.010 0.000 1.193 296 L HN 0.870 nan 8.230 nan 0.000 0.426 297 T N -1.618 112.971 114.554 0.058 0.000 2.864 297 T HA 0.376 4.726 4.350 0.000 0.000 0.299 297 T C -0.404 174.331 174.700 0.057 0.000 1.166 297 T CA -0.827 61.300 62.100 0.046 0.000 1.007 297 T CB 2.192 71.080 68.868 0.033 0.000 1.219 297 T HN 0.560 nan 8.240 nan 0.000 0.506 298 D N 0.633 121.056 120.400 0.037 0.000 2.697 298 D HA -0.138 4.502 4.640 0.000 0.000 0.235 298 D C -0.363 175.962 176.300 0.041 0.000 1.167 298 D CA 0.697 54.715 54.000 0.030 0.000 0.656 298 D CB -0.813 39.998 40.800 0.019 0.000 1.025 298 D HN 0.595 nan 8.370 nan 0.000 0.419 299 M N 0.503 120.131 119.600 0.047 0.000 2.216 299 M HA 0.216 4.696 4.480 0.000 0.000 0.356 299 M C 0.653 176.973 176.300 0.033 0.000 1.205 299 M CA -0.003 55.331 55.300 0.057 0.000 1.122 299 M CB 1.722 34.357 32.600 0.060 0.000 1.571 299 M HN 0.122 nan 8.290 nan 0.000 0.464 300 S N 1.884 117.602 115.700 0.031 0.000 2.546 300 S HA 0.645 5.115 4.470 0.000 0.000 0.274 300 S C -1.203 173.399 174.600 0.003 0.000 1.121 300 S CA -0.969 57.237 58.200 0.011 0.000 0.887 300 S CB 2.042 65.246 63.200 0.007 0.000 1.094 300 S HN 0.900 nan 8.310 nan 0.000 0.474 301 c N 2.868 121.452 118.600 -0.026 0.000 2.482 301 c HA 0.826 5.396 4.570 0.000 0.000 0.317 301 c C -1.023 173.033 174.090 -0.056 0.000 1.197 301 c CA -0.174 56.121 56.329 -0.056 0.000 1.432 301 c CB 0.347 42.772 42.510 -0.141 0.000 2.062 301 c HN 1.087 nan 8.230 nan 0.000 0.471 302 E N 4.154 124.342 120.200 -0.021 0.000 2.248 302 E HA 0.634 4.984 4.350 0.000 0.000 0.267 302 E C -1.661 174.965 176.600 0.042 0.000 0.877 302 E CA -0.759 55.642 56.400 0.002 0.000 0.759 302 E CB 1.824 31.535 29.700 0.017 0.000 1.182 302 E HN 0.366 nan 8.360 nan 0.000 0.418 303 V N 4.615 124.567 119.914 0.064 0.000 2.275 303 V HA 0.193 4.313 4.120 0.000 0.000 0.272 303 V C -1.362 174.807 176.094 0.125 0.000 1.028 303 V CA -1.106 61.285 62.300 0.151 0.000 0.810 303 V CB 0.767 32.725 31.823 0.225 0.000 1.043 303 V HN 0.757 nan 8.190 nan 0.000 0.453 304 P HA 0.182 nan 4.420 nan 0.000 0.227 304 P C 0.271 177.622 177.300 0.085 0.000 1.161 304 P CA 0.596 63.745 63.100 0.082 0.000 0.788 304 P CB 0.811 32.549 31.700 0.064 0.000 0.822 305 A N -1.024 121.851 122.820 0.092 0.000 2.459 305 A HA 0.585 4.905 4.320 0.000 0.000 0.296 305 A C -1.436 176.173 177.584 0.041 0.000 1.039 305 A CA -0.478 51.600 52.037 0.068 0.000 0.698 305 A CB 0.986 20.007 19.000 0.034 0.000 1.261 305 A HN 0.179 nan 8.150 nan 0.000 0.405 306 c N 1.378 120.002 118.600 0.039 0.000 2.891 306 c HA 0.870 5.440 4.570 0.000 0.000 0.342 306 c C -0.660 173.415 174.090 -0.025 0.000 1.126 306 c CA 0.080 56.389 56.329 -0.034 0.000 1.322 306 c CB 1.231 43.775 42.510 0.057 0.000 1.763 306 c HN 0.962 nan 8.230 nan 0.000 0.491 307 T N 3.514 118.011 114.554 -0.094 0.000 2.949 307 T HA 0.351 4.701 4.350 0.000 0.000 0.300 307 T C -0.875 173.746 174.700 -0.133 0.000 0.988 307 T CA -0.258 61.773 62.100 -0.116 0.000 0.993 307 T CB 0.503 69.300 68.868 -0.119 0.000 0.984 307 T HN 0.833 nan 8.240 nan 0.000 0.442 308 H N 1.239 120.276 119.070 -0.055 0.000 3.015 308 H HA 0.666 5.222 4.556 0.000 0.000 0.268 308 H C 0.222 175.512 175.328 -0.063 0.000 1.113 308 H CA -0.549 55.465 56.048 -0.057 0.000 1.479 308 H CB 0.105 29.852 29.762 -0.025 0.000 1.493 308 H HN 0.490 nan 8.280 nan 0.000 0.486 309 S N 1.629 117.306 115.700 -0.037 0.000 2.752 309 S HA 0.317 4.787 4.470 0.000 0.000 0.284 309 S C 0.600 175.135 174.600 -0.108 0.000 1.189 309 S CA -0.505 57.653 58.200 -0.071 0.000 0.835 309 S CB 1.200 64.329 63.200 -0.118 0.000 1.192 309 S HN 0.420 nan 8.310 nan 0.000 0.506 310 S N 1.534 117.163 115.700 -0.118 0.000 2.402 310 S HA -0.012 4.458 4.470 0.000 0.000 0.229 310 S C 0.730 175.146 174.600 -0.307 0.000 1.021 310 S CA 1.482 59.583 58.200 -0.166 0.000 0.974 310 S CB -0.746 62.385 63.200 -0.114 0.000 0.800 310 S HN 0.880 nan 8.310 nan 0.000 0.484 311 D N 0.055 120.273 120.400 -0.304 0.000 2.506 311 D HA 0.119 4.759 4.640 0.000 0.000 0.272 311 D C -0.699 175.330 176.300 -0.450 0.000 1.214 311 D CA -0.825 52.939 54.000 -0.394 0.000 1.067 311 D CB 0.015 40.684 40.800 -0.218 0.000 1.117 311 D HN 0.130 nan 8.370 nan 0.000 0.578 312 F N -0.055 119.812 119.950 -0.138 0.000 2.679 312 F HA 0.355 4.882 4.527 0.000 0.000 0.351 312 F C 1.719 177.393 175.800 -0.211 0.000 1.279 312 F CA -0.368 57.531 58.000 -0.168 0.000 1.227 312 F CB 0.293 39.217 39.000 -0.127 0.000 1.623 312 F HN 0.514 nan 8.300 nan 0.000 0.666 313 G N 1.142 109.843 108.800 -0.165 0.000 2.880 313 G HA2 0.198 4.158 3.960 0.000 0.000 0.209 313 G HA3 0.198 4.158 3.960 0.000 0.000 0.209 313 G C 0.797 175.514 174.900 -0.306 0.000 1.157 313 G CA 0.127 45.112 45.100 -0.191 0.000 0.779 313 G HN 0.694 nan 8.290 nan 0.000 0.539 314 G N -0.468 107.969 108.800 -0.606 0.000 2.371 314 G HA2 0.489 4.449 3.960 0.000 0.000 0.326 314 G HA3 0.489 4.449 3.960 0.000 0.000 0.326 314 G C -1.337 173.147 174.900 -0.694 0.000 1.127 314 G CA -0.309 44.108 45.100 -1.138 0.000 0.885 314 G HN 0.109 nan 8.290 nan 0.000 0.477 315 V N 0.923 120.715 119.914 -0.204 0.000 2.487 315 V HA 0.771 4.891 4.120 0.000 0.000 0.298 315 V C 0.100 176.399 176.094 0.342 0.000 1.028 315 V CA -0.677 61.680 62.300 0.094 0.000 0.860 315 V CB 1.389 33.238 31.823 0.043 0.000 0.991 315 V HN 1.149 nan 8.190 nan 0.000 0.427 316 A N 5.784 128.826 122.820 0.370 0.000 2.374 316 A HA 0.900 5.220 4.320 0.000 0.000 0.305 316 A C -1.017 176.665 177.584 0.164 0.000 1.053 316 A CA -0.486 51.729 52.037 0.297 0.000 0.726 316 A CB 1.116 20.312 19.000 0.326 0.000 1.229 316 A HN 0.760 nan 8.150 nan 0.000 0.431 317 I N 2.950 123.585 120.570 0.109 0.000 2.330 317 I HA 0.347 4.517 4.170 0.000 0.000 0.289 317 I C -0.814 175.341 176.117 0.064 0.000 1.001 317 I CA -0.147 61.201 61.300 0.080 0.000 1.193 317 I CB 1.307 39.344 38.000 0.061 0.000 1.345 317 I HN 0.486 nan 8.210 nan 0.000 0.461 318 I N 7.080 127.701 120.570 0.084 0.000 2.355 318 I HA 0.304 4.474 4.170 0.000 0.000 0.288 318 I C -0.034 176.171 176.117 0.147 0.000 0.999 318 I CA -0.564 60.791 61.300 0.092 0.000 1.163 318 I CB 0.912 38.963 38.000 0.085 0.000 1.316 318 I HN 0.433 nan 8.210 nan 0.000 0.454 319 K N 6.510 126.965 120.400 0.091 0.000 2.205 319 K HA 0.517 4.837 4.320 0.000 0.000 0.279 319 K C -1.129 175.537 176.600 0.111 0.000 1.027 319 K CA -0.470 55.839 56.287 0.037 0.000 0.932 319 K CB 1.316 33.805 32.500 -0.018 0.000 1.032 319 K HN 0.516 nan 8.250 nan 0.000 0.466 320 Y N -1.680 118.620 120.300 -0.000 0.000 2.644 320 Y HA 0.716 5.266 4.550 0.000 0.000 0.338 320 Y C -1.486 174.414 175.900 -0.001 0.000 1.119 320 Y CA -1.522 56.578 58.100 -0.001 0.000 1.060 320 Y CB 1.473 39.934 38.460 0.001 0.000 1.294 320 Y HN 0.419 nan 8.280 nan 0.000 0.472 321 A N 1.442 124.381 122.820 0.200 0.000 2.702 321 A HA 0.800 5.120 4.320 0.000 0.000 0.305 321 A C -0.890 176.801 177.584 0.178 0.000 1.213 321 A CA -0.221 51.883 52.037 0.113 0.000 0.745 321 A CB -0.306 18.720 19.000 0.043 0.000 1.161 321 A HN 1.381 nan 8.150 nan 0.000 0.445 322 A N 1.437 124.414 122.820 0.262 0.000 2.331 322 A HA 0.569 4.889 4.320 0.000 0.000 0.283 322 A C 1.430 179.069 177.584 0.093 0.000 1.142 322 A CA 0.240 52.381 52.037 0.174 0.000 0.812 322 A CB 0.293 19.418 19.000 0.208 0.000 1.074 322 A HN 1.756 nan 8.150 nan 0.000 0.497 323 S N 1.909 117.640 115.700 0.053 0.000 2.383 323 S HA -0.052 4.418 4.470 0.000 0.000 0.227 323 S C 0.726 175.343 174.600 0.028 0.000 1.026 323 S CA 1.289 59.508 58.200 0.032 0.000 0.981 323 S CB -0.450 62.761 63.200 0.017 0.000 0.818 323 S HN 0.901 nan 8.310 nan 0.000 0.472 324 K N -0.122 120.295 120.400 0.028 0.000 2.499 324 K HA 0.519 4.839 4.320 0.000 0.000 0.277 324 K C -1.424 175.193 176.600 0.029 0.000 1.025 324 K CA -1.200 55.101 56.287 0.023 0.000 0.900 324 K CB 1.388 33.894 32.500 0.011 0.000 1.494 324 K HN -0.037 nan 8.250 nan 0.000 0.442 325 K N 0.138 120.553 120.400 0.024 0.000 2.174 325 K HA 0.527 4.847 4.320 0.000 0.000 0.275 325 K C -0.589 176.015 176.600 0.006 0.000 1.015 325 K CA -0.006 56.295 56.287 0.023 0.000 0.933 325 K CB 1.017 33.531 32.500 0.022 0.000 1.025 325 K HN 0.840 nan 8.250 nan 0.000 0.463 326 G N 2.311 111.109 108.800 -0.004 0.000 2.316 326 G HA2 0.106 4.066 3.960 0.000 0.000 0.296 326 G HA3 0.106 4.066 3.960 0.000 0.000 0.296 326 G C -1.854 173.026 174.900 -0.033 0.000 1.399 326 G CA -0.996 44.094 45.100 -0.017 0.000 0.833 326 G HN 0.439 nan 8.290 nan 0.000 0.565 327 K N -0.627 119.751 120.400 -0.037 0.000 2.276 327 K HA 0.626 4.946 4.320 0.000 0.000 0.283 327 K C -0.517 176.049 176.600 -0.056 0.000 1.044 327 K CA -0.068 56.190 56.287 -0.048 0.000 0.944 327 K CB 1.231 33.702 32.500 -0.049 0.000 1.012 327 K HN 0.527 nan 8.250 nan 0.000 0.472 328 c N 2.635 121.193 118.600 -0.071 0.000 2.455 328 c HA 0.703 5.273 4.570 0.000 0.000 0.320 328 c C -0.017 174.039 174.090 -0.057 0.000 1.226 328 c CA -1.050 55.235 56.329 -0.073 0.000 1.569 328 c CB 1.130 43.571 42.510 -0.117 0.000 2.200 328 c HN 0.873 nan 8.230 nan 0.000 0.491 329 A N 2.957 125.755 122.820 -0.037 0.000 2.363 329 A HA 0.651 4.971 4.320 0.000 0.000 0.270 329 A C -0.461 177.129 177.584 0.010 0.000 1.121 329 A CA -0.127 51.901 52.037 -0.015 0.000 0.800 329 A CB 0.325 19.317 19.000 -0.012 0.000 1.052 329 A HN 0.768 nan 8.150 nan 0.000 0.493 330 V N 4.279 124.213 119.914 0.033 0.000 2.417 330 V HA 0.449 4.569 4.120 0.000 0.000 0.291 330 V C -0.071 176.108 176.094 0.142 0.000 1.024 330 V CA -0.330 62.004 62.300 0.057 0.000 0.861 330 V CB 1.061 32.898 31.823 0.024 0.000 0.985 330 V HN 0.969 nan 8.190 nan 0.000 0.436 331 H N 2.382 121.468 119.070 0.026 0.000 2.954 331 H HA 0.344 4.900 4.556 0.000 0.000 0.361 331 H C -0.878 174.484 175.328 0.058 0.000 1.122 331 H CA -0.312 55.762 56.048 0.043 0.000 1.217 331 H CB 2.433 32.221 29.762 0.043 0.000 1.776 331 H HN 0.616 nan 8.280 nan 0.000 0.533 332 S N 3.994 119.470 115.700 -0.373 0.000 2.474 332 S HA 0.110 4.580 4.470 0.000 0.000 0.276 332 S C 1.285 175.830 174.600 -0.092 0.000 1.227 332 S CA -0.663 57.434 58.200 -0.172 0.000 1.050 332 S CB 0.275 63.352 63.200 -0.203 0.000 0.939 332 S HN 0.547 nan 8.310 nan 0.000 0.490 333 M N 3.509 123.148 119.600 0.065 0.000 2.595 333 M HA 0.076 4.556 4.480 0.000 0.000 0.248 333 M C 0.440 176.792 176.300 0.087 0.000 1.119 333 M CA 0.526 55.894 55.300 0.113 0.000 1.079 333 M CB -1.063 31.603 32.600 0.112 0.000 1.472 333 M HN 0.461 nan 8.290 nan 0.000 0.501 334 T N 1.331 115.924 114.554 0.065 0.000 2.758 334 T HA 0.282 4.632 4.350 0.000 0.000 0.285 334 T C 1.107 175.817 174.700 0.017 0.000 0.981 334 T CA -0.560 61.575 62.100 0.059 0.000 0.965 334 T CB 1.175 70.101 68.868 0.097 0.000 0.927 334 T HN 0.170 nan 8.240 nan 0.000 0.448 335 N N 2.075 120.793 118.700 0.030 0.000 2.453 335 N HA -0.066 4.674 4.740 0.000 0.000 0.183 335 N C 1.915 177.428 175.510 0.005 0.000 1.041 335 N CA 0.469 53.533 53.050 0.024 0.000 0.900 335 N CB -0.037 38.474 38.487 0.041 0.000 0.961 335 N HN 0.713 nan 8.380 nan 0.000 0.443 336 A N 0.750 123.569 122.820 -0.002 0.000 2.014 336 A HA 0.016 4.336 4.320 0.000 0.000 0.218 336 A C 1.184 178.737 177.584 -0.052 0.000 1.163 336 A CA 0.692 52.721 52.037 -0.013 0.000 0.652 336 A CB -0.056 18.946 19.000 0.002 0.000 0.808 336 A HN 0.149 nan 8.150 nan 0.000 0.449 337 V N -1.976 117.873 119.914 -0.110 0.000 2.769 337 V HA 0.769 4.889 4.120 0.000 0.000 0.312 337 V C -0.913 175.093 176.094 -0.147 0.000 1.061 337 V CA -0.255 61.928 62.300 -0.196 0.000 0.931 337 V CB 2.016 33.514 31.823 -0.542 0.000 1.010 337 V HN 0.138 nan 8.190 nan 0.000 0.433 338 T N 6.324 120.846 114.554 -0.054 0.000 2.848 338 T HA 0.651 5.001 4.350 0.000 0.000 0.285 338 T C -0.407 174.411 174.700 0.197 0.000 0.995 338 T CA -0.184 61.937 62.100 0.035 0.000 0.970 338 T CB 1.316 70.231 68.868 0.078 0.000 0.976 338 T HN 0.703 nan 8.240 nan 0.000 0.441 339 I N 2.581 123.214 120.570 0.105 0.000 2.353 339 I HA 0.393 4.563 4.170 0.000 0.000 0.293 339 I C 1.846 177.938 176.117 -0.041 0.000 0.992 339 I CA -0.829 60.522 61.300 0.085 0.000 1.268 339 I CB 1.366 39.379 38.000 0.022 0.000 1.387 339 I HN 0.602 nan 8.210 nan 0.000 0.478 340 R N 4.469 124.704 120.500 -0.442 0.000 2.073 340 R HA -0.089 4.251 4.340 0.000 0.000 0.234 340 R C 0.356 176.448 176.300 -0.347 0.000 1.134 340 R CA 1.150 56.730 56.100 -0.867 0.000 0.952 340 R CB 0.158 29.640 30.300 -1.363 0.000 0.850 340 R HN 0.697 nan 8.270 nan 0.000 0.433 341 E N -0.397 119.675 120.200 -0.213 0.000 2.283 341 E HA 0.176 4.526 4.350 0.000 0.000 0.278 341 E C -0.206 176.368 176.600 -0.045 0.000 1.027 341 E CA 0.250 56.584 56.400 -0.110 0.000 0.843 341 E CB 1.719 31.369 29.700 -0.084 0.000 1.062 341 E HN 0.231 nan 8.360 nan 0.000 0.401 342 A N 2.970 125.775 122.820 -0.025 0.000 2.063 342 A HA 0.025 4.345 4.320 0.000 0.000 0.211 342 A C 0.733 178.314 177.584 -0.005 0.000 1.177 342 A CA 0.478 52.521 52.037 0.009 0.000 0.759 342 A CB 0.188 19.196 19.000 0.014 0.000 0.857 342 A HN 0.688 nan 8.150 nan 0.000 0.468 343 E N -0.357 119.828 120.200 -0.026 0.000 2.308 343 E HA 0.540 4.890 4.350 0.000 0.000 0.275 343 E C -1.738 174.839 176.600 -0.038 0.000 0.890 343 E CA -0.730 55.649 56.400 -0.036 0.000 0.754 343 E CB 1.771 31.443 29.700 -0.047 0.000 1.207 343 E HN 0.400 nan 8.360 nan 0.000 0.426 344 I N -0.308 120.234 120.570 -0.045 0.000 2.730 344 I HA 0.498 4.668 4.170 0.000 0.000 0.298 344 I C -0.603 175.483 176.117 -0.051 0.000 1.089 344 I CA -0.733 60.540 61.300 -0.044 0.000 1.041 344 I CB 1.958 39.932 38.000 -0.044 0.000 1.235 344 I HN 0.388 nan 8.210 nan 0.000 0.423 345 E N 3.698 123.881 120.200 -0.029 0.000 2.152 345 E HA 0.385 4.735 4.350 0.000 0.000 0.285 345 E C -1.223 175.371 176.600 -0.010 0.000 1.043 345 E CA -0.549 55.839 56.400 -0.019 0.000 0.839 345 E CB 1.353 31.051 29.700 -0.002 0.000 1.069 345 E HN 0.626 nan 8.360 nan 0.000 0.399 346 V N 5.027 124.916 119.914 -0.042 0.000 2.567 346 V HA 0.093 4.213 4.120 0.000 0.000 0.289 346 V C 0.580 176.725 176.094 0.085 0.000 1.049 346 V CA 0.084 62.355 62.300 -0.048 0.000 0.969 346 V CB 1.543 33.238 31.823 -0.214 0.000 0.995 346 V HN 0.808 nan 8.190 nan 0.000 0.471 347 E N 2.709 123.052 120.200 0.238 0.000 2.645 347 E HA 0.365 4.715 4.350 0.000 0.000 0.198 347 E C 0.662 177.359 176.600 0.161 0.000 1.091 347 E CA 0.934 57.432 56.400 0.165 0.000 1.096 347 E CB 0.807 30.581 29.700 0.122 0.000 2.013 347 E HN 0.789 nan 8.360 nan 0.000 0.537 348 G N 1.468 110.361 108.800 0.155 0.000 3.551 348 G HA2 -0.009 3.951 3.960 0.000 0.000 0.174 348 G HA3 -0.009 3.951 3.960 0.000 0.000 0.174 348 G C -0.521 174.369 174.900 -0.018 0.000 1.280 348 G CA -0.110 45.038 45.100 0.079 0.000 1.236 348 G HN 0.200 nan 8.290 nan 0.000 0.731 349 N N 1.270 119.910 118.700 -0.100 0.000 3.250 349 N HA 0.283 5.023 4.740 0.000 0.000 0.307 349 N C -0.159 175.175 175.510 -0.293 0.000 1.355 349 N CA 0.111 53.053 53.050 -0.181 0.000 1.192 349 N CB 1.273 39.703 38.487 -0.095 0.000 1.478 349 N HN 0.242 nan 8.380 nan 0.000 0.543 350 S N 0.405 115.768 115.700 -0.562 0.000 2.776 350 S HA 0.486 4.956 4.470 0.000 0.000 0.306 350 S C -0.868 173.241 174.600 -0.818 0.000 1.114 350 S CA -0.541 57.341 58.200 -0.530 0.000 0.973 350 S CB 1.231 64.267 63.200 -0.274 0.000 1.250 350 S HN 0.577 nan 8.310 nan 0.000 0.549 351 Q N 0.581 120.178 119.800 -0.338 0.000 2.423 351 Q HA 0.736 5.076 4.340 0.000 0.000 0.278 351 Q C -1.306 174.805 176.000 0.186 0.000 1.097 351 Q CA -1.062 54.698 55.803 -0.071 0.000 0.809 351 Q CB 1.428 30.142 28.738 -0.040 0.000 1.391 351 Q HN 0.605 nan 8.270 nan 0.000 0.428 352 L N -1.536 119.847 121.223 0.267 0.000 2.341 352 L HA 0.656 4.996 4.340 0.000 0.000 0.267 352 L C -0.824 176.114 176.870 0.113 0.000 1.009 352 L CA -0.811 54.142 54.840 0.189 0.000 0.819 352 L CB 2.221 44.378 42.059 0.165 0.000 1.323 352 L HN 0.775 nan 8.230 nan 0.000 0.425 353 Q N 2.795 122.644 119.800 0.081 0.000 2.331 353 Q HA 0.699 5.039 4.340 0.000 0.000 0.267 353 Q C -1.273 174.764 176.000 0.063 0.000 1.006 353 Q CA -0.772 55.074 55.803 0.072 0.000 0.818 353 Q CB 2.065 30.835 28.738 0.054 0.000 1.276 353 Q HN 0.821 nan 8.270 nan 0.000 0.450 354 I N -0.581 120.045 120.570 0.094 0.000 2.740 354 I HA 0.644 4.814 4.170 0.000 0.000 0.303 354 I C -0.687 175.509 176.117 0.131 0.000 1.044 354 I CA -0.751 60.604 61.300 0.091 0.000 1.064 354 I CB 2.491 40.556 38.000 0.108 0.000 1.249 354 I HN 0.256 nan 8.210 nan 0.000 0.433 355 S N 3.902 119.632 115.700 0.049 0.000 2.449 355 S HA 0.740 5.210 4.470 0.000 0.000 0.310 355 S C -0.743 173.941 174.600 0.140 0.000 1.096 355 S CA -0.516 57.698 58.200 0.024 0.000 1.095 355 S CB 0.864 63.986 63.200 -0.131 0.000 1.007 355 S HN 0.565 nan 8.310 nan 0.000 0.474 356 F N 0.137 120.168 119.950 0.136 0.000 2.577 356 F HA 0.865 5.392 4.527 0.000 0.000 0.318 356 F C -0.296 175.619 175.800 0.192 0.000 1.065 356 F CA -0.995 57.108 58.000 0.171 0.000 0.929 356 F CB 1.364 40.294 39.000 -0.118 0.000 1.237 356 F HN 0.399 nan 8.300 nan 0.000 0.468 357 S N 1.320 117.139 115.700 0.197 0.000 2.502 357 S HA 0.731 5.201 4.470 0.000 0.000 0.304 357 S C -0.919 173.655 174.600 -0.044 0.000 1.097 357 S CA -0.170 57.941 58.200 -0.149 0.000 1.045 357 S CB 1.330 64.186 63.200 -0.573 0.000 1.019 357 S HN 1.084 nan 8.310 nan 0.000 0.481 358 T N 2.296 116.829 114.554 -0.035 0.000 2.868 358 T HA 0.686 5.036 4.350 0.000 0.000 0.306 358 T C 0.213 174.929 174.700 0.027 0.000 1.224 358 T CA 0.189 62.295 62.100 0.011 0.000 1.012 358 T CB 1.355 70.270 68.868 0.078 0.000 1.221 358 T HN 0.700 nan 8.240 nan 0.000 0.499 359 A N 2.073 124.899 122.820 0.011 0.000 2.229 359 A HA 0.524 4.844 4.320 0.000 0.000 0.211 359 A C 0.274 177.779 177.584 -0.131 0.000 1.193 359 A CA 0.056 52.096 52.037 0.005 0.000 0.879 359 A CB -0.111 18.884 19.000 -0.008 0.000 0.911 359 A HN 0.553 nan 8.150 nan 0.000 0.492 360 L N -0.182 120.983 121.223 -0.097 0.000 2.380 360 L HA 0.392 4.732 4.340 0.000 0.000 0.273 360 L C 1.633 178.388 176.870 -0.192 0.000 1.138 360 L CA 0.439 55.195 54.840 -0.140 0.000 0.832 360 L CB 1.153 43.190 42.059 -0.037 0.000 1.124 360 L HN 0.262 nan 8.230 nan 0.000 0.454 361 A N 1.673 124.334 122.820 -0.266 0.000 1.929 361 A HA 0.007 4.327 4.320 0.000 0.000 0.216 361 A C 1.033 178.600 177.584 -0.027 0.000 1.176 361 A CA 0.876 52.820 52.037 -0.154 0.000 0.628 361 A CB -0.110 18.815 19.000 -0.125 0.000 0.816 361 A HN 0.610 nan 8.150 nan 0.000 0.444 362 S N 0.433 116.124 115.700 -0.015 0.000 2.505 362 S HA 0.589 5.059 4.470 0.000 0.000 0.280 362 S C -0.258 174.374 174.600 0.054 0.000 1.197 362 S CA -0.177 58.037 58.200 0.023 0.000 1.138 362 S CB 0.965 64.176 63.200 0.019 0.000 1.010 362 S HN 0.630 nan 8.310 nan 0.000 0.480 363 A N 3.032 125.915 122.820 0.106 0.000 2.316 363 A HA 0.558 4.878 4.320 0.000 0.000 0.311 363 A C -0.067 177.629 177.584 0.186 0.000 1.339 363 A CA -0.512 51.632 52.037 0.178 0.000 0.960 363 A CB 0.154 19.320 19.000 0.276 0.000 1.152 363 A HN 0.583 nan 8.150 nan 0.000 0.547 364 E N 1.994 122.279 120.200 0.141 0.000 2.092 364 E HA 0.595 4.945 4.350 0.000 0.000 0.271 364 E C -1.028 175.627 176.600 0.091 0.000 0.919 364 E CA 0.003 56.432 56.400 0.047 0.000 0.760 364 E CB 0.569 30.345 29.700 0.128 0.000 1.106 364 E HN 0.539 nan 8.360 nan 0.000 0.408 365 F N 0.249 120.019 119.950 -0.301 0.000 2.613 365 F HA 0.645 5.172 4.527 0.000 0.000 0.310 365 F C -0.705 174.931 175.800 -0.273 0.000 1.085 365 F CA -1.280 56.577 58.000 -0.240 0.000 0.945 365 F CB 1.319 40.172 39.000 -0.245 0.000 1.298 365 F HN 0.016 nan 8.300 nan 0.000 0.455 366 R N 1.893 122.409 120.500 0.027 0.000 2.338 366 R HA 0.721 5.061 4.340 0.000 0.000 0.317 366 R C -1.523 174.814 176.300 0.062 0.000 0.968 366 R CA -1.095 55.005 56.100 0.000 0.000 0.849 366 R CB 2.231 32.575 30.300 0.072 0.000 1.128 366 R HN 0.615 nan 8.270 nan 0.000 0.448 367 V N 3.323 123.247 119.914 0.016 0.000 2.370 367 V HA 0.195 4.315 4.120 0.000 0.000 0.283 367 V C -0.098 176.023 176.094 0.045 0.000 1.023 367 V CA -0.635 61.698 62.300 0.054 0.000 0.857 367 V CB 1.424 33.276 31.823 0.047 0.000 0.985 367 V HN 0.695 nan 8.190 nan 0.000 0.443 368 Q N 3.983 123.826 119.800 0.072 0.000 2.390 368 Q HA 0.470 4.810 4.340 0.000 0.000 0.249 368 Q C -1.292 174.735 176.000 0.045 0.000 0.996 368 Q CA -0.373 55.468 55.803 0.063 0.000 0.899 368 Q CB 1.484 30.275 28.738 0.089 0.000 1.216 368 Q HN 0.650 nan 8.270 nan 0.000 0.465 369 V N 4.881 124.800 119.914 0.008 0.000 2.333 369 V HA 0.167 4.287 4.120 0.000 0.000 0.274 369 V C 0.841 176.911 176.094 -0.039 0.000 1.028 369 V CA -0.518 61.764 62.300 -0.031 0.000 0.851 369 V CB 0.064 31.841 31.823 -0.077 0.000 1.000 369 V HN 1.152 nan 8.190 nan 0.000 0.456 370 c N 4.042 122.623 118.600 -0.033 0.000 1.690 370 c HA -0.278 4.292 4.570 0.000 0.000 0.095 370 c C 2.286 176.372 174.090 -0.008 0.000 0.715 370 c CA 1.273 57.586 56.329 -0.027 0.000 0.789 370 c CB -1.594 40.889 42.510 -0.045 0.000 3.214 370 c HN 0.883 nan 8.230 nan 0.000 1.074 371 S N 0.032 115.726 115.700 -0.010 0.000 2.578 371 S HA 0.243 4.713 4.470 0.000 0.000 0.231 371 S C -0.078 174.524 174.600 0.003 0.000 0.994 371 S CA 0.571 58.770 58.200 -0.002 0.000 0.956 371 S CB 0.505 63.700 63.200 -0.008 0.000 0.870 371 S HN 0.793 nan 8.310 nan 0.000 0.494 372 T N 2.092 116.648 114.554 0.002 0.000 2.856 372 T HA 0.458 4.808 4.350 0.000 0.000 0.283 372 T C -0.560 174.149 174.700 0.016 0.000 1.008 372 T CA -0.611 61.494 62.100 0.008 0.000 0.997 372 T CB 1.912 70.784 68.868 0.007 0.000 0.992 372 T HN 0.086 nan 8.240 nan 0.000 0.454 373 Q N 1.009 120.822 119.800 0.022 0.000 2.235 373 Q HA 0.723 5.063 4.340 0.000 0.000 0.256 373 Q C -1.105 174.909 176.000 0.023 0.000 0.951 373 Q CA -0.808 55.012 55.803 0.028 0.000 0.890 373 Q CB 2.390 31.151 28.738 0.038 0.000 1.279 373 Q HN 0.434 nan 8.270 nan 0.000 0.444 374 V N 2.146 122.069 119.914 0.013 0.000 2.638 374 V HA 0.262 4.382 4.120 0.000 0.000 0.306 374 V C -1.478 174.595 176.094 -0.035 0.000 1.052 374 V CA -0.627 61.674 62.300 0.001 0.000 0.885 374 V CB 1.730 33.549 31.823 -0.006 0.000 0.999 374 V HN 0.862 nan 8.190 nan 0.000 0.424 375 H N 5.462 124.464 119.070 -0.115 0.000 2.646 375 H HA 0.536 5.092 4.556 0.000 0.000 0.325 375 H C -0.540 174.620 175.328 -0.281 0.000 1.075 375 H CA 0.149 56.089 56.048 -0.179 0.000 1.421 375 H CB 0.762 30.450 29.762 -0.124 0.000 1.461 375 H HN 0.804 nan 8.280 nan 0.000 0.525 376 c N 4.788 122.775 118.600 -1.022 0.000 2.345 376 c HA 0.737 5.307 4.570 0.000 0.000 0.323 376 c C -0.005 173.470 174.090 -1.025 0.000 1.276 376 c CA -0.687 55.023 56.329 -1.032 0.000 1.543 376 c CB 0.034 41.603 42.510 -1.568 0.000 2.211 376 c HN 0.948 nan 8.230 nan 0.000 0.493 377 A N 2.620 125.148 122.820 -0.486 0.000 2.258 377 A HA 0.842 5.162 4.320 0.000 0.000 0.316 377 A C -0.228 177.294 177.584 -0.105 0.000 1.279 377 A CA -0.191 51.712 52.037 -0.222 0.000 0.876 377 A CB 0.512 19.485 19.000 -0.045 0.000 1.170 377 A HN 1.275 nan 8.150 nan 0.000 0.520 378 A N 2.302 125.120 122.820 -0.003 0.000 2.356 378 A HA 0.686 5.006 4.320 0.000 0.000 0.310 378 A C -0.481 177.163 177.584 0.099 0.000 1.075 378 A CA -0.425 51.693 52.037 0.134 0.000 0.746 378 A CB 1.011 20.237 19.000 0.377 0.000 1.221 378 A HN 0.768 nan 8.150 nan 0.000 0.443 379 E N 2.246 122.473 120.200 0.045 0.000 2.103 379 E HA 0.364 4.714 4.350 0.000 0.000 0.254 379 E C -1.067 175.397 176.600 -0.227 0.000 0.940 379 E CA -0.325 56.039 56.400 -0.060 0.000 0.771 379 E CB 0.414 30.084 29.700 -0.050 0.000 1.153 379 E HN 0.732 nan 8.360 nan 0.000 0.428 380 c N 3.320 121.849 118.600 -0.118 0.000 2.452 380 c HA 0.389 4.959 4.570 0.000 0.000 0.379 380 c C 0.252 174.277 174.090 -0.108 0.000 1.275 380 c CA -0.637 55.640 56.329 -0.086 0.000 2.056 380 c CB -0.501 42.093 42.510 0.138 0.000 2.506 380 c HN 0.712 nan 8.230 nan 0.000 0.560 381 H N 1.470 120.600 119.070 0.099 0.000 2.525 381 H HA 0.420 4.976 4.556 0.000 0.000 0.340 381 H C -2.336 172.814 175.328 -0.298 0.000 1.168 381 H CA -1.467 54.588 56.048 0.011 0.000 1.247 381 H CB 0.464 30.219 29.762 -0.012 0.000 1.568 381 H HN 0.422 nan 8.280 nan 0.000 0.536 382 P HA 0.047 nan 4.420 nan 0.000 0.271 382 P C -2.325 174.817 177.300 -0.264 0.000 1.218 382 P CA -1.085 61.790 63.100 -0.375 0.000 0.780 382 P CB 0.170 31.858 31.700 -0.020 0.000 0.901 383 P HA 0.193 nan 4.420 nan 0.000 0.279 383 P C 0.483 177.673 177.300 -0.184 0.000 1.276 383 P CA -0.525 62.458 63.100 -0.195 0.000 0.801 383 P CB 0.951 32.547 31.700 -0.173 0.000 1.127 384 K N -0.844 119.385 120.400 -0.285 0.000 2.103 384 K HA -0.020 4.300 4.320 0.000 0.000 0.204 384 K C 0.222 176.377 176.600 -0.741 0.000 1.052 384 K CA 0.523 56.428 56.287 -0.638 0.000 0.945 384 K CB -0.641 31.386 32.500 -0.788 0.000 0.722 384 K HN 0.202 nan 8.250 nan 0.000 0.443 385 D N 2.193 122.456 120.400 -0.228 0.000 2.772 385 D HA -0.077 4.563 4.640 0.000 0.000 0.227 385 D C -0.110 176.365 176.300 0.292 0.000 1.114 385 D CA 1.381 55.459 54.000 0.129 0.000 0.832 385 D CB 0.157 40.992 40.800 0.060 0.000 1.154 385 D HN 0.336 nan 8.370 nan 0.000 0.514 386 H N -0.346 118.724 119.070 -0.001 0.000 1.452 386 H HA -0.154 4.402 4.556 0.000 0.000 0.090 386 H C -0.218 175.111 175.328 0.001 0.000 1.097 386 H CA 0.245 56.292 56.048 -0.001 0.000 1.901 386 H CB -0.640 29.120 29.762 -0.004 0.000 2.257 386 H HN 0.334 nan 8.280 nan 0.000 0.961 387 I N 0.059 120.728 120.570 0.165 0.000 2.680 387 I HA 0.430 4.600 4.170 0.000 0.000 0.291 387 I C -0.723 175.440 176.117 0.077 0.000 1.244 387 I CA -0.424 60.924 61.300 0.081 0.000 1.042 387 I CB 1.770 39.792 38.000 0.036 0.000 1.277 387 I HN 0.412 nan 8.210 nan 0.000 0.423 388 V N 5.334 125.290 119.914 0.069 0.000 2.815 388 V HA 0.486 4.606 4.120 0.000 0.000 0.314 388 V C 0.172 176.312 176.094 0.076 0.000 1.064 388 V CA -0.499 61.850 62.300 0.083 0.000 0.952 388 V CB 2.414 34.301 31.823 0.107 0.000 1.020 388 V HN 0.937 nan 8.190 nan 0.000 0.439 389 N N 3.723 122.472 118.700 0.083 0.000 2.273 389 N HA 0.175 4.915 4.740 0.000 0.000 0.231 389 N C 0.324 175.925 175.510 0.151 0.000 1.134 389 N CA -0.189 52.898 53.050 0.062 0.000 0.856 389 N CB 0.074 38.583 38.487 0.036 0.000 1.068 389 N HN 0.612 nan 8.380 nan 0.000 0.510 390 Y N -1.002 119.291 120.300 -0.010 0.000 2.730 390 Y HA -0.330 4.221 4.550 0.000 0.000 0.479 390 Y C -0.734 175.159 175.900 -0.012 0.000 1.088 390 Y CA 1.208 59.300 58.100 -0.014 0.000 2.941 390 Y CB -2.194 36.258 38.460 -0.014 0.000 1.051 390 Y HN 0.477 nan 8.280 nan 0.000 0.592 391 P HA 0.000 nan 4.420 nan 0.000 0.216 391 P CA 0.000 nan 63.100 nan 0.000 0.800 391 P CB 0.000 nan 31.700 nan 0.000 0.726