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_A 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 5.032 124.903 120.200 -0.548 0.000 2.130 2 E HA 0.162 4.512 4.350 0.000 0.000 0.284 2 E C -1.510 174.747 176.600 -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 3.418 122.290 119.070 -0.329 0.000 2.556 3 H HA 0.351 4.907 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 0.783 30.577 29.762 0.054 0.000 1.404 3 H HN 0.172 nan 8.280 nan 0.000 0.462 4 V N 5.629 125.249 119.914 -0.490 0.000 2.417 4 V HA 0.435 4.555 4.120 0.000 0.000 0.291 4 V C 0.255 176.100 176.094 -0.415 0.000 1.024 4 V CA -0.464 61.632 62.300 -0.340 0.000 0.861 4 V CB 1.351 33.050 31.823 -0.206 0.000 0.985 4 V HN 0.931 nan 8.190 nan 0.000 0.436 5 T N 3.703 118.105 114.554 -0.254 0.000 2.841 5 T HA 0.744 5.094 4.350 0.000 0.000 0.296 5 T C -1.653 173.002 174.700 -0.076 0.000 1.166 5 T CA -0.337 61.672 62.100 -0.151 0.000 1.007 5 T CB 2.014 70.836 68.868 -0.078 0.000 1.253 5 T HN 0.342 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 0.610 4.730 4.120 0.000 0.000 0.299 6 V C -0.235 175.783 176.094 -0.125 0.000 1.034 6 V CA -0.810 61.445 62.300 -0.075 0.000 0.863 6 V CB 1.160 32.943 31.823 -0.066 0.000 0.999 6 V HN 0.851 nan 8.190 nan 0.000 0.423 7 I N 3.068 123.539 120.570 -0.165 0.000 2.603 7 I HA 0.804 4.974 4.170 0.000 0.000 0.300 7 I C -2.767 173.176 176.117 -0.290 0.000 1.017 7 I CA -2.776 58.306 61.300 -0.363 0.000 1.098 7 I CB 2.301 40.039 38.000 -0.437 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 -0.799 176.473 177.300 -0.046 0.000 1.218 8 P CA -0.193 62.822 63.100 -0.142 0.000 0.780 8 P CB 0.376 32.027 31.700 -0.081 0.000 0.901 9 N N 1.609 120.296 118.700 -0.021 0.000 2.971 9 N HA 0.060 4.800 4.740 0.000 0.000 0.294 9 N C -1.083 174.453 175.510 0.043 0.000 1.210 9 N CA 0.338 53.396 53.050 0.013 0.000 1.157 9 N CB -0.876 37.605 38.487 -0.010 0.000 1.450 9 N HN 0.177 nan 8.380 nan 0.000 0.527 10 T N 1.199 115.818 114.554 0.109 0.000 2.881 10 T HA 0.273 4.623 4.350 0.000 0.000 0.291 10 T C -0.217 174.564 174.700 0.134 0.000 0.990 10 T CA -0.573 61.600 62.100 0.123 0.000 0.976 10 T CB 1.371 70.332 68.868 0.154 0.000 0.970 10 T HN -0.092 nan 8.240 nan 0.000 0.438 11 V N 2.565 122.529 119.914 0.083 0.000 2.649 11 V HA 0.565 4.685 4.120 0.000 0.000 0.292 11 V C 1.408 177.527 176.094 0.042 0.000 1.055 11 V CA 0.861 63.198 62.300 0.062 0.000 1.023 11 V CB 0.985 32.836 31.823 0.046 0.000 0.992 11 V HN 1.267 nan 8.190 nan 0.000 0.480 12 G N 3.698 112.508 108.800 0.017 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 -0.149 174.708 174.900 -0.070 0.000 0.989 12 G CA 0.040 45.133 45.100 -0.011 0.000 0.682 12 G HN 0.837 nan 8.290 nan 0.000 0.522 13 V N 1.562 121.398 119.914 -0.130 0.000 2.326 13 V HA 0.478 4.598 4.120 0.000 0.000 0.281 13 V C -2.042 173.730 176.094 -0.537 0.000 1.015 13 V CA -1.813 60.285 62.300 -0.336 0.000 0.823 13 V CB 1.906 33.498 31.823 -0.385 0.000 1.009 13 V HN 0.138 nan 8.190 nan 0.000 0.436 14 P HA 0.365 nan 4.420 nan 0.000 0.282 14 P C -1.338 175.771 177.300 -0.319 0.000 1.262 14 P CA -0.119 62.844 63.100 -0.227 0.000 0.773 14 P CB 0.249 31.919 31.700 -0.050 0.000 0.879 15 Y N 1.537 121.889 120.300 0.086 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 0.122 0.000 1.011 15 Y CA -0.637 57.522 58.100 0.098 0.000 1.093 15 Y CB 1.761 40.273 38.460 0.087 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 0.301 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 1.961 34.618 32.500 0.263 0.000 1.093 16 K HN 0.657 nan 8.250 nan 0.000 0.454 17 T N 3.011 117.708 114.554 0.238 0.000 2.812 17 T HA 0.338 4.688 4.350 0.000 0.000 0.282 17 T C -1.245 173.430 174.700 -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 7.059 128.158 121.223 -0.206 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 -0.168 0.000 1.057 18 L CA -0.168 54.444 54.840 -0.380 0.000 0.811 18 L CB 0.817 42.457 42.059 -0.699 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 0.017 0.000 1.037 19 V CA -0.499 61.707 62.300 -0.156 0.000 0.872 19 V CB 0.876 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 4.256 122.989 118.700 0.055 0.000 2.626 20 N HA 0.277 5.017 4.740 0.000 0.000 0.242 20 N C -0.307 175.072 175.510 -0.219 0.000 1.005 20 N CA -0.461 52.572 53.050 -0.029 0.000 0.905 20 N CB 0.722 39.214 38.487 0.009 0.000 1.128 20 N HN 0.619 nan 8.380 nan 0.000 0.512 21 R N 3.572 123.793 120.500 -0.464 0.000 2.234 21 R HA 0.384 4.724 4.340 0.000 0.000 0.324 21 R C -2.353 173.760 176.300 -0.310 0.000 1.054 21 R CA -1.735 53.837 56.100 -0.879 0.000 0.912 21 R CB 0.579 29.991 30.300 -1.481 0.000 1.030 21 R HN 0.365 nan 8.270 nan 0.000 0.455 22 P HA 0.030 nan 4.420 nan 0.000 0.263 22 P C 0.189 177.484 177.300 -0.009 0.000 1.195 22 P CA 0.795 63.858 63.100 -0.062 0.000 0.762 22 P CB 0.830 32.507 31.700 -0.037 0.000 0.799 23 G N 1.296 110.051 108.800 -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 -0.446 174.193 174.900 -0.436 0.000 0.977 23 G CA -0.293 44.674 45.100 -0.222 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 -0.048 0.000 0.990 24 Y CA -0.428 57.614 58.100 -0.097 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 3.554 119.338 115.700 0.140 0.000 2.552 25 S HA 0.161 4.631 4.470 0.000 0.000 0.289 25 S C -2.454 172.203 174.600 0.096 0.000 1.304 25 S CA -0.959 57.289 58.200 0.081 0.000 1.063 25 S CB 0.136 63.371 63.200 0.058 0.000 0.848 25 S HN 0.284 nan 8.310 nan 0.000 0.499 26 P HA 0.111 nan 4.420 nan 0.000 0.267 26 P C -0.627 176.679 177.300 0.010 0.000 1.200 26 P CA 0.116 63.231 63.100 0.025 0.000 0.772 26 P CB 0.352 32.050 31.700 -0.002 0.000 0.855 27 M N 2.909 122.502 119.600 -0.012 0.000 2.253 27 M HA 0.357 4.837 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 -0.890 54.369 55.300 -0.068 0.000 0.932 27 M CB 1.435 33.963 32.600 -0.120 0.000 1.606 27 M HN -0.056 nan 8.290 nan 0.000 0.430 28 V N 6.557 126.430 119.914 -0.068 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 -0.006 0.000 1.023 28 V CA -0.561 61.720 62.300 -0.032 0.000 0.857 28 V CB 1.381 33.235 31.823 0.052 0.000 0.985 28 V HN 0.783 nan 8.190 nan 0.000 0.443 29 L N 4.380 125.613 121.223 0.015 0.000 2.313 29 L HA 0.572 4.912 4.340 0.000 0.000 0.283 29 L C 0.108 177.048 176.870 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 -1.208 175.472 176.600 0.133 0.000 0.989 30 E CA -0.514 55.958 56.400 0.121 0.000 0.799 30 E CB 1.042 30.790 29.700 0.079 0.000 1.088 30 E HN 0.502 nan 8.360 nan 0.000 0.397 31 M N 3.735 123.435 119.600 0.167 0.000 2.321 31 M HA 0.345 4.825 4.480 0.000 0.000 0.315 31 M C -0.717 175.683 176.300 0.166 0.000 1.052 31 M CA -0.541 54.861 55.300 0.170 0.000 0.936 31 M CB 2.167 34.894 32.600 0.211 0.000 1.639 31 M HN 0.418 nan 8.290 nan 0.000 0.433 32 E N 3.649 123.912 120.200 0.105 0.000 2.260 32 E HA 0.474 4.824 4.350 0.000 0.000 0.266 32 E C -1.899 174.739 176.600 0.064 0.000 0.887 32 E CA -0.514 55.928 56.400 0.071 0.000 0.777 32 E CB 2.004 31.712 29.700 0.013 0.000 1.205 32 E HN 0.683 nan 8.360 nan 0.000 0.414 33 L N 5.753 127.030 121.223 0.090 0.000 2.276 33 L HA 0.246 4.586 4.340 0.000 0.000 0.286 33 L C 1.547 178.440 176.870 0.038 0.000 1.061 33 L CA -0.300 54.578 54.840 0.063 0.000 0.807 33 L CB 0.909 43.021 42.059 0.089 0.000 1.177 33 L HN 0.667 nan 8.230 nan 0.000 0.429 34 L N 1.743 122.975 121.223 0.016 0.000 1.886 34 L HA -0.099 4.241 4.340 0.000 0.000 0.226 34 L C 0.914 177.795 176.870 0.018 0.000 1.091 34 L CA 1.503 56.348 54.840 0.009 0.000 0.799 34 L CB -0.032 42.023 42.059 -0.006 0.000 0.889 34 L HN 0.816 nan 8.230 nan 0.000 0.429 35 S N -1.893 113.816 115.700 0.014 0.000 2.569 35 S HA 0.585 5.055 4.470 0.000 0.000 0.280 35 S C -0.877 173.735 174.600 0.021 0.000 1.111 35 S CA -0.954 57.258 58.200 0.020 0.000 0.887 35 S CB 2.082 65.292 63.200 0.016 0.000 1.095 35 S HN 0.006 nan 8.310 nan 0.000 0.476 36 V N 1.878 121.810 119.914 0.031 0.000 2.427 36 V HA 0.640 4.760 4.120 0.000 0.000 0.286 36 V C -0.102 176.017 176.094 0.041 0.000 1.034 36 V CA -0.380 61.942 62.300 0.037 0.000 0.893 36 V CB 1.371 33.223 31.823 0.047 0.000 0.982 36 V HN 1.030 nan 8.190 nan 0.000 0.452 37 T N 6.112 120.688 114.554 0.037 0.000 2.812 37 T HA 0.625 4.975 4.350 0.000 0.000 0.282 37 T C -0.464 174.263 174.700 0.045 0.000 0.990 37 T CA -0.299 61.823 62.100 0.037 0.000 0.960 37 T CB 1.096 69.977 68.868 0.021 0.000 0.948 37 T HN 0.414 nan 8.240 nan 0.000 0.438 38 L N 3.234 124.487 121.223 0.049 0.000 2.313 38 L HA 0.429 4.769 4.340 0.000 0.000 0.273 38 L C 0.432 177.319 176.870 0.028 0.000 1.028 38 L CA -0.422 54.438 54.840 0.034 0.000 0.871 38 L CB 0.880 42.951 42.059 0.021 0.000 1.242 38 L HN 0.587 nan 8.230 nan 0.000 0.434 39 E N 6.007 126.218 120.200 0.018 0.000 2.055 39 E HA 0.311 4.661 4.350 0.000 0.000 0.274 39 E C -2.352 174.227 176.600 -0.035 0.000 0.949 39 E CA -1.855 54.545 56.400 0.000 0.000 0.775 39 E CB 1.286 30.981 29.700 -0.007 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 -0.685 176.495 177.300 -0.200 0.000 1.240 40 P CA -0.459 62.567 63.100 -0.122 0.000 0.798 40 P CB 0.984 32.607 31.700 -0.128 0.000 0.979 41 T N 2.807 117.215 114.554 -0.242 0.000 2.779 41 T HA 0.316 4.666 4.350 0.000 0.000 0.296 41 T C 0.364 174.771 174.700 -0.489 0.000 0.938 41 T CA -0.081 61.846 62.100 -0.288 0.000 1.119 41 T CB -0.292 68.473 68.868 -0.172 0.000 0.891 41 T HN 0.176 nan 8.240 nan 0.000 0.526 42 L N 2.573 123.595 121.223 -0.335 0.000 2.322 42 L HA 0.634 4.974 4.340 0.000 0.000 0.279 42 L C 0.527 177.365 176.870 -0.053 0.000 1.036 42 L CA -0.706 53.960 54.840 -0.290 0.000 0.807 42 L CB 1.701 43.453 42.059 -0.511 0.000 1.226 42 L HN 0.530 nan 8.230 nan 0.000 0.433 43 S N 3.003 118.775 115.700 0.120 0.000 2.774 43 S HA 0.383 4.853 4.470 0.000 0.000 0.297 43 S C -0.840 173.911 174.600 0.252 0.000 1.143 43 S CA -0.634 57.691 58.200 0.208 0.000 1.090 43 S CB 0.840 64.197 63.200 0.262 0.000 1.019 43 S HN 0.450 nan 8.310 nan 0.000 0.482 44 L N 5.073 126.426 121.223 0.217 0.000 2.500 44 L HA 0.347 4.687 4.340 0.000 0.000 0.272 44 L C 0.738 177.584 176.870 -0.041 0.000 1.149 44 L CA 0.768 55.596 54.840 -0.020 0.000 0.897 44 L CB 0.465 42.483 42.059 -0.068 0.000 1.178 44 L HN 0.640 nan 8.230 nan 0.000 0.473 45 D N 3.533 123.871 120.400 -0.103 0.000 2.144 45 D HA 0.052 4.692 4.640 0.000 0.000 0.207 45 D C -0.550 175.812 176.300 0.104 0.000 0.970 45 D CA 1.757 55.777 54.000 0.034 0.000 0.853 45 D CB 0.174 41.064 40.800 0.150 0.000 1.007 45 D HN 0.606 nan 8.370 nan 0.000 0.469 46 Y N -2.192 118.053 120.300 -0.090 0.000 2.750 46 Y HA 0.488 5.038 4.550 0.000 0.000 0.335 46 Y C -1.543 174.277 175.900 -0.133 0.000 1.252 46 Y CA -1.398 56.684 58.100 -0.030 0.000 1.064 46 Y CB 0.858 39.445 38.460 0.212 0.000 1.321 46 Y HN -0.347 nan 8.280 nan 0.000 0.451 47 I N 1.630 122.290 120.570 0.150 0.000 2.493 47 I HA 0.554 4.724 4.170 0.000 0.000 0.298 47 I C -0.350 175.833 176.117 0.110 0.000 0.998 47 I CA -0.475 60.858 61.300 0.055 0.000 1.137 47 I CB 1.771 39.758 38.000 -0.021 0.000 1.310 47 I HN 0.858 nan 8.210 nan 0.000 0.445 48 T N 4.994 119.533 114.554 -0.024 0.000 2.900 48 T HA 0.785 5.135 4.350 0.000 0.000 0.295 48 T C -0.635 173.836 174.700 -0.383 0.000 1.044 48 T CA -0.228 61.761 62.100 -0.186 0.000 0.995 48 T CB 1.026 69.665 68.868 -0.382 0.000 1.072 48 T HN 0.921 nan 8.240 nan 0.000 0.473 49 c N 1.735 120.050 118.600 -0.475 0.000 3.272 49 c HA 0.702 5.272 4.570 0.000 0.000 0.363 49 c C -0.352 173.541 174.090 -0.328 0.000 1.514 49 c CA -1.121 54.692 56.329 -0.860 0.000 1.185 49 c CB 0.737 42.978 42.510 -0.448 0.000 1.716 49 c HN 0.938 nan 8.230 nan 0.000 0.440 50 E N 0.625 120.742 120.200 -0.138 0.000 2.360 50 E HA 0.405 4.755 4.350 0.000 0.000 0.269 50 E C -0.737 175.848 176.600 -0.024 0.000 1.022 50 E CA -0.102 56.315 56.400 0.028 0.000 0.887 50 E CB 0.501 30.247 29.700 0.076 0.000 0.990 50 E HN 0.602 nan 8.360 nan 0.000 0.426 51 Y N 2.387 122.699 120.300 0.020 0.000 2.295 51 Y HA 0.441 4.991 4.550 0.000 0.000 0.331 51 Y C -0.364 175.528 175.900 -0.014 0.000 1.311 51 Y CA -0.969 57.119 58.100 -0.019 0.000 1.430 51 Y CB 0.595 39.033 38.460 -0.038 0.000 1.339 51 Y HN 0.255 nan 8.280 nan 0.000 0.552 52 K N 0.500 121.045 120.400 0.241 0.000 2.378 52 K HA 0.419 4.739 4.320 0.000 0.000 0.252 52 K C -1.478 175.179 176.600 0.096 0.000 0.931 52 K CA -0.700 55.660 56.287 0.123 0.000 0.794 52 K CB 1.651 34.169 32.500 0.031 0.000 1.181 52 K HN 0.898 nan 8.250 nan 0.000 0.425 53 T N 2.969 117.542 114.554 0.032 0.000 2.910 53 T HA 0.176 4.526 4.350 0.000 0.000 0.323 53 T C -0.341 174.231 174.700 -0.215 0.000 1.091 53 T CA -0.515 61.513 62.100 -0.119 0.000 0.960 53 T CB 0.576 69.352 68.868 -0.153 0.000 1.024 53 T HN 0.254 nan 8.240 nan 0.000 0.509 54 V N 5.961 125.670 119.914 -0.342 0.000 2.415 54 V HA 0.252 4.372 4.120 0.000 0.000 0.267 54 V C 0.161 176.106 176.094 -0.249 0.000 1.042 54 V CA -0.192 61.910 62.300 -0.329 0.000 1.000 54 V CB -0.389 31.145 31.823 -0.482 0.000 1.015 54 V HN 0.735 nan 8.190 nan 0.000 0.478 55 I N 8.334 128.816 120.570 -0.146 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 -0.099 0.000 1.151 55 I CB 1.417 39.337 38.000 -0.133 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 -0.290 177.034 177.300 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 32.282 31.700 0.060 0.000 1.139 57 S N 1.570 117.298 115.700 0.047 0.000 2.537 57 S HA 0.165 4.635 4.470 0.000 0.000 0.286 57 S C -1.836 172.806 174.600 0.071 0.000 1.299 57 S CA -0.458 57.771 58.200 0.049 0.000 1.067 57 S CB -0.754 62.474 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 -0.945 176.438 177.300 0.139 0.000 1.216 58 P CA -0.343 62.812 63.100 0.093 0.000 0.776 58 P CB 0.286 32.024 31.700 0.062 0.000 0.881 59 Y N 3.809 124.138 120.300 0.048 0.000 2.613 59 Y HA 0.203 4.753 4.550 0.000 0.000 0.354 59 Y C -0.355 175.593 175.900 0.081 0.000 1.063 59 Y CA -0.597 57.539 58.100 0.061 0.000 1.384 59 Y CB -0.185 38.308 38.460 0.055 0.000 1.199 59 Y HN 0.027 nan 8.280 nan 0.000 0.517 60 V N 7.725 127.528 119.914 -0.186 0.000 2.356 60 V HA 0.107 4.227 4.120 0.000 0.000 0.258 60 V C 0.236 176.125 176.094 -0.342 0.000 1.065 60 V CA -0.632 61.575 62.300 -0.155 0.000 0.935 60 V CB 0.243 32.085 31.823 0.031 0.000 1.061 60 V HN 0.560 nan 8.190 nan 0.000 0.484 61 K N 4.560 124.651 120.400 -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 3.182 121.706 118.600 -0.128 0.000 2.632 62 c HA 0.081 4.651 4.570 0.000 0.000 0.415 62 c C 1.201 175.271 174.090 -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 2.598 121.200 118.600 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 0.894 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 -0.813 107.992 108.800 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 -0.606 174.302 174.900 0.015 0.000 1.416 64 G CA 0.457 45.568 45.100 0.017 0.000 0.829 64 G HN 0.812 nan 8.290 nan 0.000 0.480 65 T N -1.506 113.067 114.554 0.032 0.000 2.756 65 T HA 0.710 5.060 4.350 0.000 0.000 0.290 65 T C 0.379 175.120 174.700 0.068 0.000 0.985 65 T CA 0.032 62.153 62.100 0.035 0.000 0.955 65 T CB 1.329 70.213 68.868 0.028 0.000 0.930 65 T HN 1.243 nan 8.240 nan 0.000 0.451 66 A N 3.350 126.220 122.820 0.084 0.000 2.351 66 A HA 0.562 4.882 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 0.240 19.383 19.000 0.238 0.000 1.033 66 A HN 0.906 nan 8.150 nan 0.000 0.488 67 E N 0.261 120.522 120.200 0.101 0.000 2.199 67 E HA 0.336 4.686 4.350 0.000 0.000 0.265 67 E C -1.432 175.193 176.600 0.042 0.000 0.882 67 E CA -0.545 55.884 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 3.787 122.402 118.600 0.026 0.000 2.499 68 c HA 0.204 4.774 4.570 0.000 0.000 0.386 68 c C 0.162 174.280 174.090 0.047 0.000 1.293 68 c CA -0.477 55.877 56.329 0.041 0.000 1.884 68 c CB -0.850 41.667 42.510 0.012 0.000 2.509 68 c HN 0.624 nan 8.230 nan 0.000 0.566 69 K N 1.948 122.387 120.400 0.066 0.000 2.221 69 K HA 0.456 4.777 4.320 0.000 0.000 0.258 69 K C -0.974 175.647 176.600 0.035 0.000 0.944 69 K CA -0.477 55.825 56.287 0.025 0.000 0.823 69 K CB 1.417 33.906 32.500 -0.019 0.000 1.113 69 K HN 0.540 nan 8.250 nan 0.000 0.431 70 D N 2.608 123.005 120.400 -0.005 0.000 2.342 70 D HA 0.010 4.650 4.640 0.000 0.000 0.260 70 D C -0.765 175.416 176.300 -0.200 0.000 1.278 70 D CA 0.064 54.045 54.000 -0.032 0.000 0.910 70 D CB 0.540 41.331 40.800 -0.015 0.000 1.079 70 D HN 0.240 nan 8.370 nan 0.000 0.496 71 K N 3.200 123.292 120.400 -0.513 0.000 2.183 71 K HA 0.175 4.495 4.320 0.000 0.000 0.274 71 K C -0.289 176.001 176.600 -0.518 0.000 1.009 71 K CA -0.854 55.005 56.287 -0.714 0.000 0.888 71 K CB 1.259 32.983 32.500 -1.294 0.000 1.078 71 K HN 0.344 nan 8.250 nan 0.000 0.459 72 N N 4.129 122.645 118.700 -0.307 0.000 2.819 72 N HA 0.120 4.860 4.740 0.000 0.000 0.284 72 N C -1.290 174.107 175.510 -0.189 0.000 1.196 72 N CA 0.133 53.073 53.050 -0.184 0.000 1.114 72 N CB -0.267 38.149 38.487 -0.118 0.000 1.437 72 N HN 0.389 nan 8.380 nan 0.000 0.518 73 L N 2.079 123.193 121.223 -0.182 0.000 2.371 73 L HA 0.614 4.954 4.340 0.000 0.000 0.262 73 L C -2.209 174.648 176.870 -0.022 0.000 1.006 73 L CA -2.347 52.409 54.840 -0.140 0.000 0.818 73 L CB 2.341 44.246 42.059 -0.256 0.000 1.354 73 L HN 0.247 nan 8.230 nan 0.000 0.415 74 P HA 0.122 nan 4.420 nan 0.000 0.271 74 P C -0.708 176.557 177.300 -0.058 0.000 1.226 74 P CA 0.098 63.146 63.100 -0.086 0.000 0.765 74 P CB 0.396 32.021 31.700 -0.126 0.000 0.835 75 D N 0.445 120.772 120.400 -0.122 0.000 2.772 75 D HA -0.248 4.392 4.640 0.000 0.000 0.233 75 D C -0.433 175.848 176.300 -0.031 0.000 1.143 75 D CA 0.723 54.650 54.000 -0.121 0.000 0.700 75 D CB -1.547 39.118 40.800 -0.226 0.000 1.076 75 D HN 0.439 nan 8.370 nan 0.000 0.430 76 Y N 0.864 121.123 120.300 -0.069 0.000 2.650 76 Y HA 0.212 4.762 4.550 0.000 0.000 0.331 76 Y C 0.182 176.056 175.900 -0.043 0.000 1.165 76 Y CA 0.316 58.394 58.100 -0.036 0.000 1.473 76 Y CB 0.545 38.975 38.460 -0.050 0.000 1.224 76 Y HN -0.130 nan 8.280 nan 0.000 0.533 77 S N 5.536 120.836 115.700 -0.667 0.000 2.532 77 S HA 0.559 5.029 4.470 0.000 0.000 0.299 77 S C -1.431 172.776 174.600 -0.654 0.000 1.105 77 S CA -0.736 57.170 58.200 -0.490 0.000 1.018 77 S CB 1.317 64.362 63.200 -0.258 0.000 1.021 77 S HN 0.766 nan 8.310 nan 0.000 0.483 78 c N 3.554 121.900 118.600 -0.423 0.000 2.608 78 c HA 0.783 5.353 4.570 0.000 0.000 0.325 78 c C -1.133 172.838 174.090 -0.198 0.000 1.147 78 c CA -0.482 55.678 56.329 -0.282 0.000 1.359 78 c CB 0.741 43.151 42.510 -0.167 0.000 1.912 78 c HN 1.018 nan 8.230 nan 0.000 0.466 79 K N 4.208 124.469 120.400 -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 5.158 124.755 119.914 -0.527 0.000 2.350 80 V HA 0.435 4.555 4.120 0.000 0.000 0.276 80 V C -0.853 174.965 176.094 -0.459 0.000 1.028 80 V CA -0.564 61.523 62.300 -0.356 0.000 0.860 80 V CB 0.443 32.188 31.823 -0.130 0.000 0.990 80 V HN 0.531 nan 8.190 nan 0.000 0.453 81 F N 3.026 122.982 119.950 0.009 0.000 2.415 81 F HA 0.538 5.065 4.527 0.000 0.000 0.348 81 F C 0.995 176.802 175.800 0.011 0.000 1.119 81 F CA -0.624 57.381 58.000 0.008 0.000 1.069 81 F CB 1.517 40.520 39.000 0.005 0.000 1.124 81 F HN 0.520 nan 8.300 nan 0.000 0.472 82 T N -1.191 113.461 114.554 0.162 0.000 2.918 82 T HA 0.563 4.913 4.350 0.000 0.000 0.283 82 T C 0.829 175.589 174.700 0.101 0.000 1.001 82 T CA -0.273 61.887 62.100 0.099 0.000 1.041 82 T CB 1.468 70.371 68.868 0.059 0.000 1.028 82 T HN 1.252 nan 8.240 nan 0.000 0.511 83 G N 0.499 109.344 108.800 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 -0.058 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 0.007 119.981 119.914 0.101 0.000 2.509 84 V HA 0.560 4.680 4.120 0.000 0.000 0.284 84 V C 0.012 176.192 176.094 0.142 0.000 1.047 84 V CA -0.503 61.863 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 0.366 nan 8.190 nan 0.000 0.469 85 Y N 7.308 127.599 120.300 -0.014 0.000 2.592 85 Y HA 0.476 5.026 4.550 0.000 0.000 0.354 85 Y C -2.493 173.336 175.900 -0.119 0.000 1.063 85 Y CA -2.449 55.597 58.100 -0.089 0.000 1.205 85 Y CB 1.378 39.782 38.460 -0.093 0.000 1.106 85 Y HN 0.518 nan 8.280 nan 0.000 0.649 86 P HA 0.323 nan 4.420 nan 0.000 0.281 86 P C -1.157 175.940 177.300 -0.339 0.000 1.249 86 P CA 0.031 63.043 63.100 -0.146 0.000 0.810 86 P CB 1.436 33.104 31.700 -0.053 0.000 1.008 87 F N 0.573 120.479 119.950 -0.073 0.000 2.522 87 F HA 0.530 5.057 4.527 0.000 0.000 0.324 87 F C 0.922 176.698 175.800 -0.041 0.000 1.077 87 F CA -0.667 57.294 58.000 -0.066 0.000 0.944 87 F CB 1.860 40.845 39.000 -0.026 0.000 1.175 87 F HN 0.096 nan 8.300 nan 0.000 0.468 88 M N 1.739 121.426 119.600 0.146 0.000 2.861 88 M HA 0.195 4.675 4.480 0.000 0.000 0.294 88 M C 0.771 177.119 176.300 0.081 0.000 1.185 88 M CA -0.705 54.643 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 -0.192 121.152 121.300 0.073 0.000 2.342 89 W HA -0.004 4.656 4.660 0.000 0.000 0.297 89 W C 0.667 177.227 176.519 0.069 0.000 1.213 89 W CA 1.457 58.836 57.345 0.056 0.000 1.251 89 W CB -1.094 28.387 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 0.533 175.230 174.900 -0.338 0.000 1.243 90 G CA 0.285 44.899 45.100 -0.811 0.000 1.053 90 G HN 0.677 nan 8.290 nan 0.000 0.562 91 G N -0.653 108.093 108.800 -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 0.190 175.151 174.900 0.102 0.000 1.283 91 G CA -0.319 44.850 45.100 0.115 0.000 0.960 91 G HN 1.354 nan 8.290 nan 0.000 0.528 92 A N -0.941 121.816 122.820 -0.105 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 52.830 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 1.878 nan 8.150 nan 0.000 0.494 93 Y N 1.650 121.685 120.300 -0.441 0.000 2.337 93 Y HA 0.047 4.597 4.550 0.000 0.000 0.293 93 Y C 0.795 176.553 175.900 -0.236 0.000 1.123 93 Y CA 0.342 58.280 58.100 -0.269 0.000 1.201 93 Y CB 0.014 38.349 38.460 -0.207 0.000 1.011 93 Y HN 0.571 nan 8.280 nan 0.000 0.545 94 c N 0.714 119.081 118.600 -0.389 0.000 2.391 94 c HA 0.190 4.760 4.570 0.000 0.000 0.339 94 c C 1.521 175.506 174.090 -0.174 0.000 1.205 94 c CA -1.106 55.035 56.329 -0.312 0.000 1.937 94 c CB 0.085 42.461 42.510 -0.224 0.000 2.341 94 c HN 0.584 nan 8.230 nan 0.000 0.516 95 F N 1.548 121.384 119.950 -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 -0.168 38.774 39.000 -0.097 0.000 1.028 95 F HN 0.490 nan 8.300 nan 0.000 0.492 96 c N 2.636 121.143 118.600 -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 0.550 43.035 42.510 -0.040 0.000 2.647 96 c HN 0.504 nan 8.230 nan 0.000 0.604 97 D N 0.700 121.060 120.400 -0.066 0.000 2.149 97 D HA 0.054 4.694 4.640 0.000 0.000 0.206 97 D C 0.911 177.184 176.300 -0.045 0.000 0.967 97 D CA 1.190 55.123 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 -0.017 122.779 122.820 -0.041 0.000 2.312 98 A HA 0.438 4.758 4.320 0.000 0.000 0.310 98 A C 0.169 177.759 177.584 0.010 0.000 1.139 98 A CA -0.304 51.726 52.037 -0.012 0.000 0.886 98 A CB 1.115 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 -0.868 119.342 120.200 0.016 0.000 2.971 99 E HA -0.156 4.194 4.350 0.000 0.000 0.278 99 E C -0.645 175.969 176.600 0.023 0.000 1.009 99 E CA 0.733 57.144 56.400 0.019 0.000 0.862 99 E CB -1.278 28.430 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 0.261 5.001 4.740 0.000 0.000 0.288 100 N C -0.160 175.368 175.510 0.030 0.000 1.024 100 N CA 0.050 53.113 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 -1.537 113.021 114.554 0.006 0.000 2.887 101 T HA 0.376 4.726 4.350 0.000 0.000 0.288 101 T C -0.447 174.260 174.700 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 71.265 68.868 0.019 0.000 1.034 101 T HN 0.369 nan 8.240 nan 0.000 0.467 102 Q N 1.899 121.754 119.800 0.092 0.000 2.333 102 Q HA 0.519 4.859 4.340 0.000 0.000 0.268 102 Q C -1.543 174.551 176.000 0.157 0.000 1.007 102 Q CA -0.900 54.971 55.803 0.113 0.000 0.810 102 Q CB 1.639 30.472 28.738 0.159 0.000 1.264 102 Q HN 0.797 nan 8.270 nan 0.000 0.452 103 L N 3.283 124.582 121.223 0.128 0.000 2.255 103 L HA 0.407 4.747 4.340 0.000 0.000 0.289 103 L C -0.942 176.013 176.870 0.142 0.000 1.046 103 L CA 0.014 54.933 54.840 0.131 0.000 0.816 103 L CB 1.314 43.513 42.059 0.233 0.000 1.197 103 L HN 0.519 nan 8.230 nan 0.000 0.427 104 S N 4.369 120.142 115.700 0.121 0.000 2.457 104 S HA 0.406 4.876 4.470 0.000 0.000 0.289 104 S C -0.525 174.082 174.600 0.013 0.000 1.163 104 S CA -0.514 57.760 58.200 0.122 0.000 1.078 104 S CB 0.959 64.323 63.200 0.274 0.000 0.987 104 S HN 0.628 nan 8.310 nan 0.000 0.482 105 E N 1.229 121.428 120.200 -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 55.671 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 3.166 125.874 122.820 -0.185 0.000 2.594 106 A HA 0.525 4.845 4.320 0.000 0.000 0.296 106 A C -1.603 175.925 177.584 -0.092 0.000 1.061 106 A CA -0.797 51.141 52.037 -0.166 0.000 0.689 106 A CB 1.432 20.278 19.000 -0.257 0.000 1.280 106 A HN 0.751 nan 8.150 nan 0.000 0.406 107 H N -0.443 118.565 119.070 -0.103 0.000 3.037 107 H HA 0.751 5.307 4.556 0.000 0.000 0.355 107 H C -2.120 173.157 175.328 -0.086 0.000 1.263 107 H CA -0.876 55.145 56.048 -0.045 0.000 1.129 107 H CB 1.243 31.067 29.762 0.103 0.000 1.861 107 H HN 0.532 nan 8.280 nan 0.000 0.546 108 V N 2.492 122.361 119.914 -0.075 0.000 2.435 108 V HA 0.260 4.380 4.120 0.000 0.000 0.290 108 V C 0.193 176.279 176.094 -0.014 0.000 1.030 108 V CA -0.431 61.781 62.300 -0.147 0.000 0.881 108 V CB 1.214 32.853 31.823 -0.306 0.000 0.983 108 V HN 0.882 nan 8.190 nan 0.000 0.445 109 E N 4.006 124.212 120.200 0.010 0.000 2.393 109 E HA 0.583 4.933 4.350 0.000 0.000 0.265 109 E C -0.988 175.635 176.600 0.038 0.000 0.941 109 E CA -1.225 55.202 56.400 0.045 0.000 0.801 109 E CB 1.871 31.617 29.700 0.077 0.000 1.313 109 E HN 0.379 nan 8.360 nan 0.000 0.435 110 K N 0.860 121.275 120.400 0.025 0.000 2.401 110 K HA 0.095 4.415 4.320 0.000 0.000 0.278 110 K C 0.090 176.696 176.600 0.010 0.000 1.018 110 K CA -0.037 56.256 56.287 0.010 0.000 0.981 110 K CB 1.181 33.671 32.500 -0.016 0.000 0.933 110 K HN 0.438 nan 8.250 nan 0.000 0.477 111 S N 1.577 117.281 115.700 0.008 0.000 2.600 111 S HA -0.001 4.469 4.470 0.000 0.000 0.265 111 S C 0.819 175.420 174.600 0.002 0.000 1.325 111 S CA -0.349 57.855 58.200 0.006 0.000 1.002 111 S CB 0.700 63.901 63.200 0.002 0.000 0.921 111 S HN 0.514 nan 8.310 nan 0.000 0.554 112 E N 1.144 121.350 120.200 0.009 0.000 2.265 112 E HA -0.092 4.258 4.350 0.000 0.000 0.196 112 E C 2.065 178.677 176.600 0.021 0.000 0.996 112 E CA 1.419 57.826 56.400 0.012 0.000 0.832 112 E CB -0.202 29.508 29.700 0.017 0.000 0.756 112 E HN 0.683 nan 8.360 nan 0.000 0.491 113 S N -0.532 115.187 115.700 0.032 0.000 2.481 113 S HA -0.115 4.355 4.470 0.000 0.000 0.231 113 S C 1.973 176.611 174.600 0.062 0.000 0.996 113 S CA 0.529 58.766 58.200 0.062 0.000 0.942 113 S CB -0.595 62.655 63.200 0.083 0.000 0.768 113 S HN 0.349 nan 8.310 nan 0.000 0.520 114 c N 1.970 120.573 118.600 0.006 0.000 2.403 114 c HA -0.003 4.567 4.570 0.000 0.000 0.282 114 c C 2.640 176.689 174.090 -0.069 0.000 1.297 114 c CA 0.918 57.222 56.329 -0.042 0.000 1.785 114 c CB -1.103 41.353 42.510 -0.089 0.000 1.963 114 c HN 0.646 nan 8.230 nan 0.000 0.507 115 K N -0.376 120.000 120.400 -0.040 0.000 2.243 115 K HA -0.041 4.279 4.320 0.000 0.000 0.201 115 K C 1.881 178.558 176.600 0.129 0.000 1.051 115 K CA 1.291 57.539 56.287 -0.064 0.000 0.970 115 K CB -0.053 32.425 32.500 -0.037 0.000 0.755 115 K HN 0.489 nan 8.250 nan 0.000 0.465 116 T N 0.308 114.979 114.554 0.195 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 0.321 0.000 1.001 116 T CA 0.501 62.742 62.100 0.234 0.000 1.160 116 T CB 0.301 69.257 68.868 0.146 0.000 0.889 116 T HN -0.033 nan 8.240 nan 0.000 0.442 117 E N 1.859 122.253 120.200 0.324 0.000 2.063 117 E HA 0.487 4.837 4.350 0.000 0.000 0.265 117 E C -1.175 175.614 176.600 0.315 0.000 0.919 117 E CA -0.408 56.233 56.400 0.402 0.000 0.756 117 E CB 0.681 30.643 29.700 0.438 0.000 1.120 117 E HN 0.517 nan 8.360 nan 0.000 0.414 118 F N -0.086 119.967 119.950 0.171 0.000 2.668 118 F HA 0.799 5.326 4.527 0.000 0.000 0.309 118 F C -1.523 174.461 175.800 0.307 0.000 1.117 118 F CA -1.316 56.622 58.000 -0.103 0.000 0.951 118 F CB 1.089 40.015 39.000 -0.124 0.000 1.323 118 F HN 0.201 nan 8.300 nan 0.000 0.451 119 A N 1.473 124.458 122.820 0.275 0.000 2.350 119 A HA 0.800 5.120 4.320 0.000 0.000 0.324 119 A C -1.118 176.553 177.584 0.144 0.000 1.118 119 A CA -0.783 51.447 52.037 0.322 0.000 0.783 119 A CB 1.256 20.494 19.000 0.396 0.000 1.236 119 A HN 0.785 nan 8.150 nan 0.000 0.457 120 S N 0.896 116.626 115.700 0.051 0.000 2.449 120 S HA 0.635 5.105 4.470 0.000 0.000 0.310 120 S C -0.029 174.299 174.600 -0.454 0.000 1.096 120 S CA -0.285 57.787 58.200 -0.214 0.000 1.095 120 S CB 1.575 64.619 63.200 -0.259 0.000 1.007 120 S HN 1.257 nan 8.310 nan 0.000 0.474 121 A N 3.445 125.787 122.820 -0.797 0.000 2.260 121 A HA 0.663 4.983 4.320 0.000 0.000 0.312 121 A C -1.158 175.907 177.584 -0.865 0.000 1.321 121 A CA -0.342 51.007 52.037 -1.147 0.000 0.928 121 A CB -0.178 17.510 19.000 -2.187 0.000 1.158 121 A HN 0.733 nan 8.150 nan 0.000 0.542 122 Y N 0.812 120.951 120.300 -0.267 0.000 2.487 122 Y HA 0.522 5.072 4.550 0.000 0.000 0.337 122 Y C 0.776 176.749 175.900 0.121 0.000 1.076 122 Y CA -0.652 57.410 58.100 -0.065 0.000 1.115 122 Y CB 1.727 40.120 38.460 -0.111 0.000 1.235 122 Y HN 0.587 nan 8.280 nan 0.000 0.468 123 R N 1.821 122.500 120.500 0.297 0.000 2.215 123 R HA 0.649 4.989 4.340 0.000 0.000 0.337 123 R C -0.842 175.518 176.300 0.100 0.000 1.010 123 R CA -0.629 55.620 56.100 0.249 0.000 0.871 123 R CB 0.801 31.273 30.300 0.287 0.000 1.134 123 R HN 0.723 nan 8.270 nan 0.000 0.477 124 A N 4.785 127.616 122.820 0.019 0.000 2.289 124 A HA 0.366 4.686 4.320 0.000 0.000 0.298 124 A C -0.546 176.997 177.584 -0.068 0.000 1.208 124 A CA -0.445 51.495 52.037 -0.162 0.000 0.845 124 A CB 0.366 19.273 19.000 -0.154 0.000 1.125 124 A HN 0.869 nan 8.150 nan 0.000 0.517 125 H N -0.379 118.677 119.070 -0.023 0.000 3.038 125 H HA 0.481 5.037 4.556 0.000 0.000 0.362 125 H C -0.719 174.594 175.328 -0.024 0.000 1.167 125 H CA -0.272 55.766 56.048 -0.016 0.000 1.197 125 H CB 0.298 30.057 29.762 -0.005 0.000 1.840 125 H HN 0.625 nan 8.280 nan 0.000 0.540 126 T N 0.769 115.380 114.554 0.095 0.000 2.413 126 T HA -0.108 4.242 4.350 0.000 0.000 0.516 126 T C 0.485 175.184 174.700 -0.002 0.000 0.823 126 T CA 0.807 62.934 62.100 0.046 0.000 2.731 126 T CB -1.533 67.378 68.868 0.072 0.000 1.694 126 T HN 0.967 nan 8.240 nan 0.000 0.469 127 A N 3.029 125.833 122.820 -0.027 0.000 2.450 127 A HA 0.566 4.886 4.320 0.000 0.000 0.255 127 A C 0.815 178.397 177.584 -0.004 0.000 1.096 127 A CA -0.053 51.962 52.037 -0.036 0.000 0.778 127 A CB 0.623 19.579 19.000 -0.072 0.000 1.031 127 A HN 0.893 nan 8.150 nan 0.000 0.494 128 S N 1.783 117.486 115.700 0.006 0.000 2.430 128 S HA 0.531 5.001 4.470 0.000 0.000 0.289 128 S C 0.248 174.880 174.600 0.054 0.000 1.143 128 S CA -0.097 58.126 58.200 0.038 0.000 1.067 128 S CB 0.014 63.242 63.200 0.046 0.000 0.964 128 S HN 1.302 nan 8.310 nan 0.000 0.485 129 A N 4.371 127.232 122.820 0.069 0.000 2.328 129 A HA 0.698 5.018 4.320 0.000 0.000 0.284 129 A C 0.343 177.973 177.584 0.077 0.000 1.160 129 A CA -0.464 51.615 52.037 0.069 0.000 0.818 129 A CB 0.359 19.401 19.000 0.071 0.000 1.087 129 A HN 1.069 nan 8.150 nan 0.000 0.504 130 S N 0.795 116.523 115.700 0.047 0.000 2.685 130 S HA 0.983 5.453 4.470 0.000 0.000 0.282 130 S C -0.453 174.147 174.600 -0.001 0.000 1.159 130 S CA -0.084 58.122 58.200 0.010 0.000 0.833 130 S CB 1.610 64.796 63.200 -0.023 0.000 1.151 130 S HN 2.581 nan 8.310 nan 0.000 0.485 131 A N 0.377 123.179 122.820 -0.030 0.000 2.441 131 A HA 0.661 4.981 4.320 0.000 0.000 0.295 131 A C -1.279 176.280 177.584 -0.041 0.000 0.992 131 A CA -0.909 51.116 52.037 -0.020 0.000 0.603 131 A CB 0.046 19.049 19.000 0.005 0.000 1.385 131 A HN 0.828 nan 8.150 nan 0.000 0.470 132 K N -1.274 119.107 120.400 -0.031 0.000 2.580 132 K HA 0.922 5.242 4.320 0.000 0.000 0.287 132 K C -0.860 175.715 176.600 -0.043 0.000 1.005 132 K CA -0.446 55.814 56.287 -0.046 0.000 1.200 132 K CB 0.498 32.975 32.500 -0.039 0.000 1.568 132 K HN 0.941 nan 8.250 nan 0.000 0.685 133 L N -0.771 120.420 121.223 -0.053 0.000 3.172 133 L HA 0.370 4.710 4.340 0.000 0.000 0.278 133 L C -2.166 174.665 176.870 -0.064 0.000 0.979 133 L CA -0.389 54.420 54.840 -0.053 0.000 1.017 133 L CB 1.841 43.847 42.059 -0.089 0.000 1.540 133 L HN 0.589 nan 8.230 nan 0.000 0.392 134 R N 1.288 121.759 120.500 -0.048 0.000 2.572 134 R HA 0.749 5.089 4.340 0.000 0.000 0.273 134 R C -2.311 173.985 176.300 -0.007 0.000 1.168 134 R CA -0.487 55.590 56.100 -0.038 0.000 1.021 134 R CB 1.755 32.047 30.300 -0.014 0.000 1.249 134 R HN 0.409 nan 8.270 nan 0.000 0.423 135 V N 5.643 125.550 119.914 -0.011 0.000 2.444 135 V HA 0.362 4.482 4.120 0.000 0.000 0.294 135 V C 0.245 176.402 176.094 0.106 0.000 1.022 135 V CA -0.830 61.512 62.300 0.070 0.000 0.850 135 V CB 1.771 33.657 31.823 0.105 0.000 0.992 135 V HN 0.695 nan 8.190 nan 0.000 0.426 136 L N 5.634 126.925 121.223 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 0.152 0.000 1.151 136 L CA -0.169 54.730 54.840 0.098 0.000 0.942 136 L CB -0.109 41.984 42.059 0.057 0.000 1.283 136 L HN 0.744 nan 8.230 nan 0.000 0.442 137 Y N 4.170 124.481 120.300 0.017 0.000 2.328 137 Y HA 0.220 4.770 4.550 0.000 0.000 0.333 137 Y C 0.333 176.225 175.900 -0.014 0.000 0.958 137 Y CA -0.755 57.351 58.100 0.010 0.000 1.167 137 Y CB 0.803 39.296 38.460 0.056 0.000 1.151 137 Y HN 0.610 nan 8.280 nan 0.000 0.470 138 Q N 4.401 123.961 119.800 -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 56.627 55.803 -0.331 0.000 0.838 138 Q CB -1.629 26.860 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 -0.047 0.000 0.659 139 G HN 0.434 nan 8.290 nan 0.000 0.533 140 N N 0.126 118.828 118.700 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 1.667 120.388 118.700 0.035 0.000 2.422 141 N HA 0.324 5.064 4.740 0.000 0.000 0.264 141 N C -0.257 175.267 175.510 0.023 0.000 1.063 141 N CA -0.173 52.896 53.050 0.031 0.000 0.959 141 N CB 1.079 39.573 38.487 0.011 0.000 1.087 141 N HN 0.507 nan 8.380 nan 0.000 0.483 142 I N -1.229 119.352 120.570 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 -0.623 60.659 61.300 -0.030 0.000 1.144 142 I CB 1.904 39.892 38.000 -0.020 0.000 1.314 142 I HN 0.043 nan 8.210 nan 0.000 0.445 143 T N 5.476 119.961 114.554 -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 -0.438 61.578 62.100 -0.140 0.000 0.978 143 T CB 1.483 70.299 68.868 -0.087 0.000 0.930 143 T HN 0.430 nan 8.240 nan 0.000 0.447 144 V N 4.105 123.847 119.914 -0.286 0.000 2.409 144 V HA 0.432 4.552 4.120 0.000 0.000 0.291 144 V C 0.121 176.087 176.094 -0.213 0.000 1.020 144 V CA -0.762 61.330 62.300 -0.347 0.000 0.848 144 V CB 1.740 33.134 31.823 -0.715 0.000 0.990 144 V HN 0.955 nan 8.190 nan 0.000 0.430 145 T N 4.711 119.175 114.554 -0.151 0.000 2.788 145 T HA 0.779 5.129 4.350 0.000 0.000 0.296 145 T C -0.041 174.613 174.700 -0.077 0.000 1.009 145 T CA -0.238 61.795 62.100 -0.112 0.000 0.949 145 T CB 1.282 70.090 68.868 -0.099 0.000 0.946 145 T HN 0.941 nan 8.240 nan 0.000 0.453 146 A N 2.858 125.644 122.820 -0.056 0.000 2.539 146 A HA 0.741 5.061 4.320 0.000 0.000 0.296 146 A C -1.576 176.047 177.584 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 20.041 19.000 0.066 0.000 1.296 146 A HN 0.694 nan 8.150 nan 0.000 0.405 147 Y N 0.790 121.266 120.300 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 0.872 59.033 58.100 0.102 0.000 1.358 147 Y CB 1.083 39.528 38.460 -0.025 0.000 1.213 147 Y HN 0.738 nan 8.280 nan 0.000 0.525 148 A N 3.374 126.311 122.820 0.196 0.000 2.958 148 A HA 0.023 4.343 4.320 0.000 0.000 0.247 148 A C 0.946 178.601 177.584 0.118 0.000 1.679 148 A CA 0.220 52.335 52.037 0.129 0.000 1.345 148 A CB -1.490 17.562 19.000 0.086 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 0.136 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 0.072 0.000 1.142 149 N CA 0.422 53.525 53.050 0.088 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 0.935 109.788 108.800 0.088 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 0.571 45.710 45.100 0.065 0.000 0.670 150 G HN 0.562 nan 8.290 nan 0.000 0.528 151 D N -1.020 119.436 120.400 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 -0.443 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 -1.319 174.062 175.328 0.088 0.000 1.156 152 H CA -0.584 55.521 56.048 0.094 0.000 1.586 152 H CB 0.556 30.423 29.762 0.175 0.000 1.740 152 H HN 0.056 nan 8.280 nan 0.000 0.525 153 A N 4.472 127.219 122.820 -0.122 0.000 2.309 153 A HA 0.565 4.885 4.320 0.000 0.000 0.290 153 A C -0.655 176.787 177.584 -0.238 0.000 1.206 153 A CA -0.449 51.511 52.037 -0.128 0.000 0.850 153 A CB 0.305 19.279 19.000 -0.043 0.000 1.118 153 A HN 0.412 nan 8.150 nan 0.000 0.523 154 V N 3.428 123.241 119.914 -0.169 0.000 2.409 154 V HA 0.392 4.512 4.120 0.000 0.000 0.291 154 V C 0.070 176.184 176.094 0.033 0.000 1.020 154 V CA -0.332 61.892 62.300 -0.127 0.000 0.848 154 V CB 1.748 33.465 31.823 -0.176 0.000 0.990 154 V HN 0.897 nan 8.190 nan 0.000 0.430 155 T N 4.845 119.409 114.554 0.017 0.000 2.743 155 T HA 0.588 4.938 4.350 0.000 0.000 0.292 155 T C -0.349 174.374 174.700 0.039 0.000 0.972 155 T CA -0.356 61.775 62.100 0.051 0.000 0.967 155 T CB 1.280 70.157 68.868 0.014 0.000 0.926 155 T HN 0.337 nan 8.240 nan 0.000 0.459 156 V N 4.460 124.416 119.914 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 0.014 0.000 0.855 156 V CB 1.433 33.219 31.823 -0.062 0.000 0.995 156 V HN 0.881 nan 8.190 nan 0.000 0.424 157 K N 3.216 123.628 120.400 0.020 0.000 3.096 157 K HA -0.228 4.092 4.320 0.000 0.000 0.266 157 K C 0.507 177.141 176.600 0.055 0.000 1.043 157 K CA 1.110 57.433 56.287 0.060 0.000 0.758 157 K CB -1.312 31.272 32.500 0.141 0.000 1.260 157 K HN 0.985 nan 8.250 nan 0.000 0.481 158 D N -3.430 116.986 120.400 0.026 0.000 2.978 158 D HA -0.222 4.418 4.640 0.000 0.000 0.205 158 D C -0.310 175.977 176.300 -0.023 0.000 1.093 158 D CA 1.655 55.666 54.000 0.018 0.000 1.006 158 D CB -0.752 40.072 40.800 0.041 0.000 1.116 158 D HN 0.595 nan 8.370 nan 0.000 0.419 159 A N 0.765 123.531 122.820 -0.090 0.000 2.269 159 A HA 0.455 4.775 4.320 0.000 0.000 0.302 159 A C 0.314 177.782 177.584 -0.193 0.000 1.266 159 A CA -0.312 51.587 52.037 -0.230 0.000 0.894 159 A CB 0.709 19.399 19.000 -0.517 0.000 1.147 159 A HN 0.161 nan 8.150 nan 0.000 0.537 160 K N 3.004 123.275 120.400 -0.216 0.000 2.312 160 K HA 0.426 4.746 4.320 0.000 0.000 0.287 160 K C -1.588 174.857 176.600 -0.258 0.000 1.062 160 K CA 0.024 56.232 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 5.206 125.100 119.950 -0.094 0.000 2.444 161 F HA 0.425 4.952 4.527 0.000 0.000 0.342 161 F C 0.080 175.836 175.800 -0.073 0.000 1.121 161 F CA -0.792 57.160 58.000 -0.079 0.000 0.997 161 F CB 1.248 40.196 39.000 -0.087 0.000 1.130 161 F HN 0.272 nan 8.300 nan 0.000 0.454 162 I N 4.503 125.133 120.570 0.099 0.000 2.420 162 I HA 0.319 4.489 4.170 0.000 0.000 0.282 162 I C -0.996 175.172 176.117 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 0.082 0.000 1.039 163 V CA 0.207 62.563 62.300 0.093 0.000 0.913 163 V CB 0.873 32.749 31.823 0.089 0.000 0.983 163 V HN 1.050 nan 8.190 nan 0.000 0.460 164 G N 6.674 115.510 108.800 0.059 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 -2.881 172.040 174.900 0.035 0.000 1.345 164 G CA -0.454 44.675 45.100 0.049 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 0.317 177.634 177.300 0.028 0.000 1.228 165 P CA -0.253 62.868 63.100 0.035 0.000 0.786 165 P CB 0.495 32.212 31.700 0.028 0.000 0.927 166 M N 2.109 121.730 119.600 0.035 0.000 2.260 166 M HA -0.043 4.437 4.480 0.000 0.000 0.348 166 M C 1.796 178.108 176.300 0.020 0.000 1.342 166 M CA 0.626 55.943 55.300 0.029 0.000 1.040 166 M CB -0.255 32.371 32.600 0.043 0.000 1.810 166 M HN 0.503 nan 8.290 nan 0.000 0.453 167 S N 1.359 117.062 115.700 0.005 0.000 2.402 167 S HA -0.041 4.429 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 0.561 58.760 58.200 -0.003 0.000 0.974 167 S CB 0.085 63.273 63.200 -0.020 0.000 0.800 167 S HN 0.691 nan 8.310 nan 0.000 0.484 168 S N 0.094 115.801 115.700 0.012 0.000 2.449 168 S HA 0.725 5.195 4.470 0.000 0.000 0.310 168 S C 0.201 174.852 174.600 0.085 0.000 1.096 168 S CA -0.325 57.899 58.200 0.039 0.000 1.095 168 S CB 1.417 64.618 63.200 0.001 0.000 1.007 168 S HN 0.524 nan 8.310 nan 0.000 0.474 169 A N 4.489 127.371 122.820 0.103 0.000 2.415 169 A HA 0.241 4.561 4.320 0.000 0.000 0.248 169 A C 0.114 177.775 177.584 0.128 0.000 1.299 169 A CA -0.652 51.442 52.037 0.095 0.000 0.899 169 A CB -0.398 18.641 19.000 0.065 0.000 0.997 169 A HN 0.856 nan 8.150 nan 0.000 0.506 170 W N 0.425 121.719 121.300 -0.010 0.000 2.210 170 W HA 0.360 5.020 4.660 0.000 0.000 0.330 170 W C 0.341 176.864 176.519 0.006 0.000 1.334 170 W CA 1.372 58.715 57.345 -0.004 0.000 1.227 170 W CB 0.638 30.078 29.460 -0.035 0.000 1.178 170 W HN 0.053 nan 8.180 nan 0.000 0.560 171 T N 8.659 122.700 114.554 -0.855 0.000 3.296 171 T HA 0.205 4.555 4.350 0.000 0.000 0.333 171 T C -2.530 171.440 174.700 -1.217 0.000 1.280 171 T CA -1.687 59.943 62.100 -0.784 0.000 1.558 171 T CB -0.135 68.558 68.868 -0.293 0.000 0.929 171 T HN 0.334 nan 8.240 nan 0.000 0.596 172 P HA -0.057 nan 4.420 nan 0.000 0.246 172 P C -0.791 176.003 177.300 -0.844 0.000 1.092 172 P CA 0.699 62.914 63.100 -1.474 0.000 0.795 172 P CB -0.602 30.665 31.700 -0.722 0.000 0.700 173 F N 0.323 120.084 119.950 -0.315 0.000 2.609 173 F HA -0.041 4.486 4.527 0.000 0.000 0.262 173 F C 0.288 176.024 175.800 -0.107 0.000 0.831 173 F CA -0.973 56.938 58.000 -0.149 0.000 1.052 173 F CB -0.524 38.380 39.000 -0.160 0.000 1.357 173 F HN 0.160 nan 8.300 nan 0.000 0.739 174 D N 1.067 121.581 120.400 0.191 0.000 2.312 174 D HA -0.014 4.626 4.640 0.000 0.000 0.244 174 D C 1.368 177.725 176.300 0.095 0.000 1.328 174 D CA 0.175 54.244 54.000 0.116 0.000 0.965 174 D CB 0.498 41.368 40.800 0.116 0.000 1.140 174 D HN 0.611 nan 8.370 nan 0.000 0.523 175 N N -0.487 118.254 118.700 0.068 0.000 2.188 175 N HA -0.118 4.622 4.740 0.000 0.000 0.184 175 N C -0.305 175.246 175.510 0.069 0.000 1.018 175 N CA 1.257 54.346 53.050 0.065 0.000 0.858 175 N CB 0.270 38.784 38.487 0.045 0.000 0.989 175 N HN 0.143 nan 8.380 nan 0.000 0.426 176 K N 0.266 120.694 120.400 0.047 0.000 2.307 176 K HA 0.353 4.673 4.320 0.000 0.000 0.263 176 K C -0.953 175.759 176.600 0.187 0.000 0.973 176 K CA -0.679 55.645 56.287 0.063 0.000 0.846 176 K CB 1.810 34.148 32.500 -0.269 0.000 1.100 176 K HN 0.204 nan 8.250 nan 0.000 0.438 177 I N -0.999 119.741 120.570 0.283 0.000 2.785 177 I HA 0.610 4.780 4.170 0.000 0.000 0.302 177 I C -0.915 175.325 176.117 0.206 0.000 1.069 177 I CA -1.151 60.272 61.300 0.206 0.000 1.045 177 I CB 2.061 40.048 38.000 -0.022 0.000 1.236 177 I HN 0.106 nan 8.210 nan 0.000 0.429 178 V N 4.874 124.900 119.914 0.187 0.000 2.531 178 V HA 0.509 4.629 4.120 0.000 0.000 0.301 178 V C -0.372 175.907 176.094 0.308 0.000 1.034 178 V CA -0.601 61.767 62.300 0.115 0.000 0.865 178 V CB 1.899 33.634 31.823 -0.146 0.000 0.995 178 V HN 0.600 nan 8.190 nan 0.000 0.424 179 V N 5.369 125.455 119.914 0.286 0.000 2.417 179 V HA 0.447 4.567 4.120 0.000 0.000 0.291 179 V C -1.115 175.210 176.094 0.385 0.000 1.024 179 V CA -0.746 61.757 62.300 0.339 0.000 0.861 179 V CB 1.554 33.547 31.823 0.283 0.000 0.985 179 V HN 0.792 nan 8.190 nan 0.000 0.436 180 Y N 5.498 126.011 120.300 0.355 0.000 2.363 180 Y HA 0.516 5.066 4.550 0.000 0.000 0.325 180 Y C 0.607 176.616 175.900 0.181 0.000 0.984 180 Y CA -0.933 57.355 58.100 0.314 0.000 1.248 180 Y CB 0.637 39.453 38.460 0.594 0.000 1.116 180 Y HN 0.790 nan 8.280 nan 0.000 0.470 181 K N 2.525 122.670 120.400 -0.426 0.000 2.554 181 K HA -0.296 4.024 4.320 0.000 0.000 0.167 181 K C 1.025 177.546 176.600 -0.132 0.000 0.814 181 K CA 1.962 58.026 56.287 -0.373 0.000 0.416 181 K CB -1.588 30.578 32.500 -0.556 0.000 0.752 181 K HN 0.818 nan 8.250 nan 0.000 0.770 182 G N 1.456 110.206 108.800 -0.082 0.000 3.233 182 G HA2 0.120 4.080 3.960 0.000 0.000 0.234 182 G HA3 0.120 4.080 3.960 0.000 0.000 0.234 182 G C -0.482 174.441 174.900 0.037 0.000 1.137 182 G CA 0.003 45.097 45.100 -0.010 0.000 0.763 182 G HN 0.330 nan 8.290 nan 0.000 0.549 183 D N 0.482 120.941 120.400 0.097 0.000 2.362 183 D HA 0.451 5.091 4.640 0.000 0.000 0.247 183 D C -0.790 175.598 176.300 0.146 0.000 1.050 183 D CA -0.153 53.907 54.000 0.100 0.000 0.839 183 D CB 2.993 43.906 40.800 0.189 0.000 1.283 183 D HN -0.168 nan 8.370 nan 0.000 0.477 184 V N 2.587 122.511 119.914 0.015 0.000 2.555 184 V HA 0.401 4.521 4.120 0.000 0.000 0.302 184 V C -1.000 175.093 176.094 -0.000 0.000 1.038 184 V CA -0.676 61.725 62.300 0.169 0.000 0.887 184 V CB 1.223 33.267 31.823 0.370 0.000 0.991 184 V HN 0.432 nan 8.190 nan 0.000 0.434 185 Y N 1.769 122.266 120.300 0.329 0.000 2.425 185 Y HA 0.462 5.012 4.550 0.000 0.000 0.344 185 Y C 0.343 176.399 175.900 0.260 0.000 0.969 185 Y CA -0.969 57.305 58.100 0.291 0.000 1.052 185 Y CB 1.745 40.405 38.460 0.333 0.000 1.215 185 Y HN 0.490 nan 8.280 nan 0.000 0.451 186 N N 4.056 122.978 118.700 0.369 0.000 2.402 186 N HA 0.269 5.009 4.740 0.000 0.000 0.252 186 N C -1.030 174.614 175.510 0.224 0.000 1.118 186 N CA 0.172 53.390 53.050 0.280 0.000 0.945 186 N CB 0.557 39.179 38.487 0.224 0.000 1.147 186 N HN 0.654 nan 8.380 nan 0.000 0.495 187 M N 1.471 121.180 119.600 0.182 0.000 2.324 187 M HA 0.127 4.607 4.480 0.000 0.000 0.288 187 M C -1.265 175.070 176.300 0.058 0.000 1.097 187 M CA -0.722 54.640 55.300 0.104 0.000 0.928 187 M CB 1.741 34.349 32.600 0.013 0.000 1.648 187 M HN 0.203 nan 8.290 nan 0.000 0.460 188 D N 4.753 125.154 120.400 0.003 0.000 2.608 188 D HA 0.153 4.793 4.640 0.000 0.000 0.224 188 D C -0.640 175.620 176.300 -0.068 0.000 1.123 188 D CA -0.028 53.918 54.000 -0.090 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 0.865 121.181 120.300 0.026 0.000 2.578 189 Y HA 0.323 4.873 4.550 0.000 0.000 0.339 189 Y C -2.137 173.883 175.900 0.201 0.000 1.231 189 Y CA -2.572 55.589 58.100 0.102 0.000 1.461 189 Y CB -0.788 37.752 38.460 0.134 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 -2.556 174.961 177.300 0.361 0.000 1.216 190 P CA -1.189 62.073 63.100 0.270 0.000 0.776 190 P CB 0.622 32.441 31.700 0.198 0.000 0.881 191 P HA 0.085 nan 4.420 nan 0.000 0.273 191 P C -0.137 177.207 177.300 0.073 0.000 1.250 191 P CA -0.291 62.958 63.100 0.248 0.000 0.793 191 P CB 0.396 32.171 31.700 0.126 0.000 1.011 192 F N 0.660 120.579 119.950 -0.050 0.000 2.578 192 F HA 0.303 4.830 4.527 0.000 0.000 0.376 192 F C 1.565 177.101 175.800 -0.440 0.000 1.085 192 F CA 1.871 59.682 58.000 -0.315 0.000 1.260 192 F CB -0.373 38.540 39.000 -0.145 0.000 1.095 192 F HN 0.696 nan 8.300 nan 0.000 0.573 193 G N 3.605 111.665 108.800 -1.233 0.000 2.136 193 G HA2 -0.155 3.805 3.960 0.000 0.000 0.242 193 G HA3 -0.155 3.805 3.960 0.000 0.000 0.242 193 G C 0.269 174.585 174.900 -0.974 0.000 0.989 193 G CA 0.166 44.357 45.100 -1.515 0.000 0.682 193 G HN 1.528 nan 8.290 nan 0.000 0.522 194 A N -0.608 121.821 122.820 -0.651 0.000 2.628 194 A HA 0.724 5.044 4.320 0.000 0.000 0.267 194 A C 1.269 178.818 177.584 -0.058 0.000 1.159 194 A CA 1.242 53.150 52.037 -0.216 0.000 0.972 194 A CB 0.250 19.187 19.000 -0.105 0.000 1.211 194 A HN 1.804 nan 8.150 nan 0.000 0.576 195 G N 0.448 109.232 108.800 -0.028 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 0.012 174.995 174.900 0.138 0.000 1.289 195 G CA -0.287 44.875 45.100 0.102 0.000 0.869 195 G HN 0.423 nan 8.290 nan 0.000 0.543 196 R N 2.347 122.906 120.500 0.098 0.000 2.536 196 R HA 0.289 4.629 4.340 0.000 0.000 0.279 196 R C -2.430 173.895 176.300 0.042 0.000 1.001 196 R CA -1.553 54.587 56.100 0.068 0.000 1.027 196 R CB 1.380 31.724 30.300 0.072 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 0.009 0.000 1.216 197 P CA 0.410 63.504 63.100 -0.010 0.000 0.776 197 P CB 0.666 32.344 31.700 -0.036 0.000 0.881 198 G N 0.514 109.336 108.800 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 0.108 175.024 174.900 0.026 0.000 0.977 198 G CA 0.010 45.112 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 0.128 0.000 2.445 199 Q HA 0.561 4.901 4.340 0.000 0.000 0.281 199 Q C -0.236 175.939 176.000 0.292 0.000 1.101 199 Q CA -1.230 54.722 55.803 0.247 0.000 0.833 199 Q CB 1.169 30.028 28.738 0.203 0.000 1.416 199 Q HN 0.287 nan 8.270 nan 0.000 0.451 200 F N 0.918 120.992 119.950 0.206 0.000 2.571 200 F HA 0.240 4.767 4.527 0.000 0.000 0.390 200 F C 1.173 177.042 175.800 0.115 0.000 1.043 200 F CA 1.995 60.070 58.000 0.125 0.000 1.164 200 F CB -0.014 38.962 39.000 -0.040 0.000 1.049 200 F HN 0.786 nan 8.300 nan 0.000 0.552 201 G N 4.044 112.710 108.800 -0.223 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 0.693 175.550 174.900 -0.071 0.000 0.993 201 G CA 0.239 45.242 45.100 -0.162 0.000 0.661 201 G HN 0.775 nan 8.290 nan 0.000 0.518 202 D N -0.159 120.231 120.400 -0.017 0.000 2.221 202 D HA 0.010 4.650 4.640 0.000 0.000 0.204 202 D C 1.154 177.374 176.300 -0.133 0.000 0.982 202 D CA 1.265 55.246 54.000 -0.031 0.000 0.857 202 D CB 0.443 41.268 40.800 0.043 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 -0.099 0.000 2.447 203 I HA 0.253 4.423 4.170 0.000 0.000 0.287 203 I C -1.548 174.476 176.117 -0.154 0.000 1.023 203 I CA -0.604 60.619 61.300 -0.128 0.000 1.083 203 I CB 1.580 39.562 38.000 -0.029 0.000 1.245 203 I HN -0.237 nan 8.210 nan 0.000 0.434 204 Q N 5.106 124.790 119.800 -0.193 0.000 2.321 204 Q HA 0.456 4.796 4.340 0.000 0.000 0.270 204 Q C -1.226 174.789 176.000 0.025 0.000 1.032 204 Q CA -0.644 54.989 55.803 -0.283 0.000 0.784 204 Q CB 2.327 30.519 28.738 -0.909 0.000 1.264 204 Q HN 0.591 nan 8.270 nan 0.000 0.448 205 S N 1.878 117.704 115.700 0.210 0.000 2.596 205 S HA 0.294 4.764 4.470 0.000 0.000 0.318 205 S C 0.754 175.532 174.600 0.296 0.000 1.097 205 S CA -0.548 57.807 58.200 0.258 0.000 1.080 205 S CB 0.635 63.882 63.200 0.078 0.000 0.991 205 S HN 0.635 nan 8.310 nan 0.000 0.471 206 R N 1.783 122.412 120.500 0.216 0.000 2.103 206 R HA -0.061 4.279 4.340 0.000 0.000 0.242 206 R C 0.928 177.226 176.300 -0.003 0.000 1.142 206 R CA 1.562 57.660 56.100 -0.003 0.000 0.960 206 R CB -0.734 29.409 30.300 -0.263 0.000 0.858 206 R HN 0.817 nan 8.270 nan 0.000 0.439 207 T N -3.225 111.317 114.554 -0.019 0.000 2.896 207 T HA 0.327 4.677 4.350 0.000 0.000 0.297 207 T C -2.382 172.267 174.700 -0.085 0.000 1.108 207 T CA -1.788 60.280 62.100 -0.053 0.000 1.004 207 T CB 2.987 71.824 68.868 -0.053 0.000 1.159 207 T HN -0.168 nan 8.240 nan 0.000 0.499 208 P HA 0.090 nan 4.420 nan 0.000 0.230 208 P C 0.512 177.721 177.300 -0.153 0.000 1.158 208 P CA 0.768 63.727 63.100 -0.234 0.000 0.769 208 P CB 0.192 31.640 31.700 -0.419 0.000 0.807 209 E N -0.684 119.456 120.200 -0.100 0.000 2.452 209 E HA 0.061 4.411 4.350 0.000 0.000 0.197 209 E C 0.801 177.374 176.600 -0.046 0.000 1.022 209 E CA -0.054 56.305 56.400 -0.067 0.000 0.890 209 E CB -0.281 29.387 29.700 -0.054 0.000 0.918 209 E HN 0.041 nan 8.360 nan 0.000 0.496 210 S N 0.876 116.552 115.700 -0.040 0.000 2.558 210 S HA -0.066 4.404 4.470 0.000 0.000 0.293 210 S C 1.102 175.697 174.600 -0.008 0.000 1.292 210 S CA 0.044 58.232 58.200 -0.020 0.000 1.063 210 S CB 0.451 63.648 63.200 -0.005 0.000 0.831 210 S HN -0.006 nan 8.310 nan 0.000 0.499 211 K N 2.526 122.924 120.400 -0.003 0.000 2.078 211 K HA 0.049 4.369 4.320 0.000 0.000 0.203 211 K C -0.143 176.467 176.600 0.017 0.000 1.043 211 K CA 0.917 57.206 56.287 0.002 0.000 0.960 211 K CB -0.596 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 1.795 122.210 120.400 0.026 0.000 2.295 212 D HA 0.214 4.854 4.640 0.000 0.000 0.248 212 D C 0.083 176.446 176.300 0.104 0.000 1.154 212 D CA -0.549 53.480 54.000 0.048 0.000 0.857 212 D CB 1.297 42.121 40.800 0.040 0.000 1.117 212 D HN -0.100 nan 8.370 nan 0.000 0.468 213 V N 0.024 119.999 119.914 0.101 0.000 2.769 213 V HA 0.575 4.695 4.120 0.000 0.000 0.312 213 V C -0.795 175.365 176.094 0.109 0.000 1.058 213 V CA -1.300 61.080 62.300 0.135 0.000 0.952 213 V CB 1.446 33.305 31.823 0.061 0.000 1.019 213 V HN 0.550 nan 8.190 nan 0.000 0.445 214 Y N 2.671 122.912 120.300 -0.099 0.000 2.308 214 Y HA 0.756 5.306 4.550 0.000 0.000 0.329 214 Y C 0.052 175.811 175.900 -0.234 0.000 1.111 214 Y CA -0.069 57.877 58.100 -0.256 0.000 1.179 214 Y CB 0.997 39.049 38.460 -0.680 0.000 1.201 214 Y HN 1.184 nan 8.280 nan 0.000 0.483 215 A N 5.174 127.421 122.820 -0.954 0.000 2.427 215 A HA 0.516 4.836 4.320 0.000 0.000 0.298 215 A C -1.657 175.412 177.584 -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 19.805 19.000 -0.386 0.000 1.250 215 A HN 0.733 nan 8.150 nan 0.000 0.412 216 N N 1.501 119.805 118.700 -0.660 0.000 2.707 216 N HA 0.362 5.102 4.740 0.000 0.000 0.249 216 N C -0.842 174.509 175.510 -0.266 0.000 1.299 216 N CA 0.279 53.092 53.050 -0.395 0.000 0.769 216 N CB 1.200 39.525 38.487 -0.271 0.000 1.236 216 N HN 0.796 nan 8.380 nan 0.000 0.524 217 T N -1.180 113.199 114.554 -0.292 0.000 2.888 217 T HA 0.325 4.675 4.350 0.000 0.000 0.284 217 T C 0.447 175.041 174.700 -0.177 0.000 1.017 217 T CA -0.700 61.224 62.100 -0.293 0.000 1.022 217 T CB 1.561 70.057 68.868 -0.619 0.000 1.013 217 T HN 0.240 nan 8.240 nan 0.000 0.465 218 Q N 1.455 121.201 119.800 -0.091 0.000 2.600 218 Q HA 0.218 4.558 4.340 0.000 0.000 0.276 218 Q C -0.207 175.779 176.000 -0.023 0.000 1.006 218 Q CA -0.176 55.600 55.803 -0.044 0.000 0.942 218 Q CB -0.321 28.407 28.738 -0.016 0.000 1.383 218 Q HN 0.561 nan 8.270 nan 0.000 0.414 219 L N 1.360 122.546 121.223 -0.061 0.000 2.433 219 L HA 0.140 4.480 4.340 0.000 0.000 0.275 219 L C -0.767 176.096 176.870 -0.012 0.000 1.128 219 L CA -0.104 54.717 54.840 -0.031 0.000 0.875 219 L CB 0.583 42.571 42.059 -0.118 0.000 1.171 219 L HN 0.011 nan 8.230 nan 0.000 0.463 220 V N 6.473 126.415 119.914 0.047 0.000 2.482 220 V HA 0.315 4.435 4.120 0.000 0.000 0.295 220 V C 0.066 176.218 176.094 0.097 0.000 1.026 220 V CA -0.612 61.715 62.300 0.046 0.000 0.856 220 V CB 1.844 33.690 31.823 0.038 0.000 1.001 220 V HN 0.555 nan 8.190 nan 0.000 0.424 221 L N 4.734 126.012 121.223 0.091 0.000 2.349 221 L HA 0.451 4.791 4.340 0.000 0.000 0.275 221 L C 0.320 177.312 176.870 0.202 0.000 1.115 221 L CA 0.024 54.956 54.840 0.154 0.000 0.820 221 L CB 0.759 42.906 42.059 0.147 0.000 1.135 221 L HN 0.638 nan 8.230 nan 0.000 0.445 222 Q N 2.168 122.035 119.800 0.112 0.000 2.248 222 Q HA 0.418 4.758 4.340 0.000 0.000 0.263 222 Q C -0.511 175.271 176.000 -0.364 0.000 1.007 222 Q CA -0.975 54.819 55.803 -0.014 0.000 0.877 222 Q CB 2.130 30.835 28.738 -0.055 0.000 1.315 222 Q HN 0.405 nan 8.270 nan 0.000 0.454 223 R N 2.515 122.702 120.500 -0.521 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 -1.136 54.348 56.100 -1.028 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 0.035 nan 4.420 nan 0.000 0.272 224 P C -0.925 176.374 177.300 -0.001 0.000 1.223 224 P CA -0.239 62.706 63.100 -0.259 0.000 0.784 224 P CB 0.756 32.336 31.700 -0.200 0.000 0.923 225 A N 2.150 125.129 122.820 0.265 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 0.088 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 0.054 0.000 1.015 225 A HN 0.663 nan 8.150 nan 0.000 0.498 226 A N 1.159 124.019 122.820 0.067 0.000 2.561 226 A HA 0.454 4.774 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 2.715 111.650 108.800 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 0.732 46.045 45.100 0.355 0.000 0.749 227 G HN 1.283 nan 8.290 nan 0.000 0.512 228 T N -0.126 114.506 114.554 0.131 0.000 2.812 228 T HA 0.519 4.869 4.350 0.000 0.000 0.282 228 T C 0.116 174.900 174.700 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 0.455 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 -0.617 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 -0.013 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 2.979 122.820 119.914 -0.121 0.000 2.235 231 V HA 0.283 4.403 4.120 0.000 0.000 0.266 231 V C -2.265 173.780 176.094 -0.081 0.000 1.055 231 V CA -1.169 61.054 62.300 -0.128 0.000 0.844 231 V CB 0.331 32.155 31.823 0.002 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 -1.191 176.144 177.300 0.058 0.000 1.227 232 P CA 0.029 63.047 63.100 -0.137 0.000 0.781 232 P CB 0.819 32.377 31.700 -0.236 0.000 0.906 233 Y N -1.414 118.854 120.300 -0.054 0.000 2.609 233 Y HA 0.644 5.194 4.550 0.000 0.000 0.336 233 Y C -1.049 174.846 175.900 -0.008 0.000 1.129 233 Y CA -1.256 56.828 58.100 -0.026 0.000 1.040 233 Y CB 0.854 39.301 38.460 -0.022 0.000 1.310 233 Y HN 0.406 nan 8.280 nan 0.000 0.460 234 S N 2.119 117.863 115.700 0.073 0.000 2.478 234 S HA 0.681 5.151 4.470 0.000 0.000 0.312 234 S C -1.083 173.592 174.600 0.126 0.000 1.094 234 S CA -0.643 57.565 58.200 0.014 0.000 1.081 234 S CB 1.853 65.059 63.200 0.009 0.000 1.007 234 S HN 0.870 nan 8.310 nan 0.000 0.475 235 Q N 1.440 121.310 119.800 0.117 0.000 2.320 235 Q HA 0.573 4.913 4.340 0.000 0.000 0.272 235 Q C -1.112 174.970 176.000 0.137 0.000 1.023 235 Q CA -0.806 55.103 55.803 0.176 0.000 0.855 235 Q CB 2.130 31.076 28.738 0.347 0.000 1.367 235 Q HN 1.074 nan 8.270 nan 0.000 0.406 236 A N 4.682 127.537 122.820 0.058 0.000 2.548 236 A HA 0.357 4.677 4.320 0.000 0.000 0.247 236 A C -2.292 175.390 177.584 0.163 0.000 1.067 236 A CA -0.568 51.506 52.037 0.061 0.000 0.757 236 A CB -0.386 18.623 19.000 0.014 0.000 0.996 236 A HN 0.439 nan 8.150 nan 0.000 0.504 237 P HA 0.054 nan 4.420 nan 0.000 0.270 237 P C 0.275 177.691 177.300 0.194 0.000 1.223 237 P CA -0.159 63.030 63.100 0.149 0.000 0.785 237 P CB 0.428 32.165 31.700 0.063 0.000 0.923 238 S N 1.105 116.857 115.700 0.085 0.000 2.885 238 S HA -0.011 4.459 4.470 0.000 0.000 0.334 238 S C 1.865 176.592 174.600 0.211 0.000 1.224 238 S CA 0.447 58.684 58.200 0.061 0.000 1.080 238 S CB -0.832 62.281 63.200 -0.145 0.000 0.801 238 S HN 0.618 nan 8.310 nan 0.000 0.510 239 G N 4.568 113.535 108.800 0.278 0.000 2.422 239 G HA2 -0.144 3.816 3.960 0.000 0.000 0.218 239 G HA3 -0.144 3.816 3.960 0.000 0.000 0.218 239 G C 0.970 176.100 174.900 0.383 0.000 1.140 239 G CA 0.625 45.910 45.100 0.307 0.000 0.775 239 G HN 0.779 nan 8.290 nan 0.000 0.545 240 F N 1.392 121.444 119.950 0.170 0.000 2.146 240 F HA 0.137 4.664 4.527 0.000 0.000 0.298 240 F C 2.581 178.511 175.800 0.217 0.000 1.096 240 F CA 1.478 59.592 58.000 0.190 0.000 1.275 240 F CB -0.053 38.996 39.000 0.082 0.000 1.008 240 F HN -0.000 nan 8.300 nan 0.000 0.480 241 K N -1.054 119.399 120.400 0.088 0.000 2.097 241 K HA -0.234 4.086 4.320 0.000 0.000 0.206 241 K C 2.050 178.638 176.600 -0.019 0.000 1.049 241 K CA 1.719 57.977 56.287 -0.048 0.000 0.933 241 K CB -0.651 31.870 32.500 0.035 0.000 0.717 241 K HN 0.370 nan 8.250 nan 0.000 0.442 242 Y N -0.084 120.218 120.300 0.004 0.000 2.200 242 Y HA -0.254 4.296 4.550 0.000 0.000 0.290 242 Y C 2.116 178.026 175.900 0.016 0.000 1.137 242 Y CA 1.412 59.524 58.100 0.021 0.000 1.163 242 Y CB -0.375 38.135 38.460 0.083 0.000 0.988 242 Y HN 0.198 nan 8.280 nan 0.000 0.518 243 W N 0.696 121.950 121.300 -0.076 0.000 2.363 243 W HA -0.197 4.463 4.660 0.000 0.000 0.296 243 W C 1.742 178.047 176.519 -0.358 0.000 1.212 243 W CA 1.940 59.188 57.345 -0.162 0.000 1.260 243 W CB -0.540 28.993 29.460 0.122 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 2.536 179.000 176.870 -0.676 0.000 1.087 244 L CA 2.244 56.568 54.840 -0.860 0.000 0.757 244 L CB -0.833 40.789 42.059 -0.729 0.000 0.896 244 L HN 0.168 nan 8.230 nan 0.000 0.434 245 K N -1.621 118.469 120.400 -0.518 0.000 2.334 245 K HA 0.020 4.340 4.320 0.000 0.000 0.195 245 K C 1.305 177.637 176.600 -0.447 0.000 1.045 245 K CA 0.296 56.338 56.287 -0.408 0.000 1.004 245 K CB 0.228 32.556 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 1.694 178.021 176.600 -0.455 0.000 1.021 246 E CA 0.101 56.204 56.400 -0.495 0.000 0.907 246 E CB 0.399 29.735 29.700 -0.607 0.000 0.974 246 E HN 0.456 nan 8.360 nan 0.000 0.489 247 R N 1.090 121.133 120.500 -0.762 0.000 2.127 247 R HA -0.051 4.289 4.340 0.000 0.000 0.238 247 R C 1.218 177.314 176.300 -0.341 0.000 1.134 247 R CA 1.121 56.697 56.100 -0.874 0.000 0.975 247 R CB -0.646 28.551 30.300 -1.839 0.000 0.865 247 R HN 0.021 nan 8.270 nan 0.000 0.447 248 G N 0.704 109.364 108.800 -0.232 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 -0.375 174.569 174.900 0.074 0.000 1.338 248 G CA -0.127 44.937 45.100 -0.060 0.000 0.883 248 G HN 0.707 nan 8.290 nan 0.000 0.570 249 A N -0.031 122.828 122.820 0.066 0.000 2.440 249 A HA 0.719 5.039 4.320 0.000 0.000 0.251 249 A C 1.148 178.819 177.584 0.144 0.000 1.089 249 A CA 1.157 53.225 52.037 0.050 0.000 0.779 249 A CB 0.096 19.083 19.000 -0.022 0.000 1.022 249 A HN 2.435 nan 8.150 nan 0.000 0.492 250 S N 2.041 117.767 115.700 0.043 0.000 2.617 250 S HA 0.305 4.775 4.470 0.000 0.000 0.259 250 S C 1.089 175.628 174.600 -0.102 0.000 1.301 250 S CA -0.352 57.630 58.200 -0.363 0.000 0.984 250 S CB 0.199 63.108 63.200 -0.485 0.000 0.954 250 S HN 0.564 nan 8.310 nan 0.000 0.572 251 L N 0.306 121.430 121.223 -0.166 0.000 2.187 251 L HA -0.165 4.175 4.340 0.000 0.000 0.213 251 L C 2.977 179.784 176.870 -0.105 0.000 1.100 251 L CA 1.607 56.396 54.840 -0.086 0.000 0.765 251 L CB -0.651 41.345 42.059 -0.105 0.000 0.904 251 L HN 0.824 nan 8.230 nan 0.000 0.437 252 Q N -0.523 119.179 119.800 -0.162 0.000 2.234 252 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 252 Q C 1.875 177.643 176.000 -0.386 0.000 0.980 252 Q CA 1.737 57.367 55.803 -0.289 0.000 0.869 252 Q CB -0.038 28.468 28.738 -0.387 0.000 0.912 252 Q HN 0.569 nan 8.270 nan 0.000 0.436 253 H N -2.099 116.939 119.070 -0.054 0.000 2.604 253 H HA 0.176 4.732 4.556 0.000 0.000 0.273 253 H C 1.628 176.933 175.328 -0.038 0.000 0.971 253 H CA 1.440 57.463 56.048 -0.042 0.000 1.249 253 H CB 0.316 30.056 29.762 -0.037 0.000 1.449 253 H HN 0.500 nan 8.280 nan 0.000 0.512 254 T N -1.369 113.228 114.554 0.072 0.000 3.037 254 T HA 0.357 4.707 4.350 0.000 0.000 0.252 254 T C 1.221 175.923 174.700 0.004 0.000 1.073 254 T CA 0.178 62.300 62.100 0.037 0.000 1.091 254 T CB -0.094 68.805 68.868 0.052 0.000 0.935 254 T HN 0.252 nan 8.240 nan 0.000 0.488 255 A N 3.634 126.451 122.820 -0.004 0.000 2.511 255 A HA 0.528 4.848 4.320 0.000 0.000 0.242 255 A C -1.940 175.624 177.584 -0.033 0.000 1.069 255 A CA -1.039 51.005 52.037 0.012 0.000 0.763 255 A CB -0.388 18.630 19.000 0.029 0.000 1.001 255 A HN 0.373 nan 8.150 nan 0.000 0.498 256 P HA 0.414 nan 4.420 nan 0.000 0.275 256 P C -0.066 177.102 177.300 -0.221 0.000 1.266 256 P CA -0.362 62.556 63.100 -0.302 0.000 0.793 256 P CB -0.044 31.321 31.700 -0.559 0.000 1.074 257 F N -2.372 117.479 119.950 -0.164 0.000 3.069 257 F HA -0.193 4.334 4.527 0.000 0.000 0.285 257 F C 1.299 177.028 175.800 -0.118 0.000 0.827 257 F CA 0.785 58.681 58.000 -0.173 0.000 1.108 257 F CB -2.650 36.177 39.000 -0.288 0.000 1.252 257 F HN 0.630 nan 8.300 nan 0.000 0.483 258 G N -0.654 108.150 108.800 0.007 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 0.251 175.156 174.900 0.007 0.000 1.036 258 G CA -0.203 44.893 45.100 -0.006 0.000 0.824 258 G HN 0.697 nan 8.290 nan 0.000 0.504 259 c N 0.903 119.520 118.600 0.029 0.000 2.642 259 c HA 0.382 4.952 4.570 0.000 0.000 0.420 259 c C 0.740 174.822 174.090 -0.014 0.000 1.349 259 c CA -0.359 55.998 56.329 0.046 0.000 1.821 259 c CB 0.596 43.178 42.510 0.119 0.000 2.637 259 c HN 0.562 nan 8.230 nan 0.000 0.605 260 Q N 3.248 123.040 119.800 -0.014 0.000 2.307 260 Q HA 0.523 4.863 4.340 0.000 0.000 0.262 260 Q C -0.468 175.508 176.000 -0.039 0.000 0.961 260 Q CA -0.279 55.497 55.803 -0.044 0.000 0.882 260 Q CB 1.718 30.437 28.738 -0.030 0.000 1.264 260 Q HN 0.550 nan 8.270 nan 0.000 0.446 261 I N 1.620 122.152 120.570 -0.062 0.000 2.354 261 I HA 0.599 4.769 4.170 0.000 0.000 0.292 261 I C -0.019 176.099 176.117 0.001 0.000 0.989 261 I CA -0.662 60.622 61.300 -0.027 0.000 1.188 261 I CB 1.049 39.022 38.000 -0.045 0.000 1.342 261 I HN 0.528 nan 8.210 nan 0.000 0.457 262 A N 4.998 127.840 122.820 0.037 0.000 2.386 262 A HA 0.936 5.256 4.320 0.000 0.000 0.308 262 A C -0.043 177.567 177.584 0.043 0.000 1.128 262 A CA -0.414 51.640 52.037 0.028 0.000 0.789 262 A CB 1.688 20.698 19.000 0.017 0.000 1.325 262 A HN 0.742 nan 8.150 nan 0.000 0.437 263 T N -1.920 112.646 114.554 0.020 0.000 2.926 263 T HA 0.571 4.921 4.350 0.000 0.000 0.289 263 T C -0.044 174.652 174.700 -0.006 0.000 1.054 263 T CA -0.332 61.772 62.100 0.006 0.000 1.015 263 T CB 1.053 69.926 68.868 0.008 0.000 1.167 263 T HN 1.430 nan 8.240 nan 0.000 0.526 264 N N 1.772 120.461 118.700 -0.018 0.000 2.641 264 N HA -0.102 4.638 4.740 0.000 0.000 0.267 264 N C -2.446 173.054 175.510 -0.016 0.000 1.087 264 N CA 0.364 53.405 53.050 -0.014 0.000 0.731 264 N CB -0.808 37.680 38.487 0.002 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 -0.209 177.053 177.300 -0.062 0.000 1.264 265 P CA -0.770 62.291 63.100 -0.064 0.000 0.824 265 P CB 0.905 32.563 31.700 -0.069 0.000 1.092 266 V N 0.277 120.119 119.914 -0.121 0.000 2.529 266 V HA 0.443 4.563 4.120 0.000 0.000 0.292 266 V C 0.140 176.243 176.094 0.015 0.000 1.028 266 V CA -0.183 62.071 62.300 -0.077 0.000 1.074 266 V CB -0.468 31.225 31.823 -0.216 0.000 0.958 266 V HN 0.830 nan 8.190 nan 0.000 0.481 267 R N 3.765 124.349 120.500 0.140 0.000 2.680 267 R HA 0.810 5.150 4.340 0.000 0.000 0.269 267 R C -1.061 175.321 176.300 0.136 0.000 1.026 267 R CA -0.454 55.732 56.100 0.143 0.000 0.889 267 R CB 1.811 32.144 30.300 0.055 0.000 1.241 267 R HN 1.035 nan 8.270 nan 0.000 0.463 268 A N 2.184 125.047 122.820 0.071 0.000 2.249 268 A HA 0.577 4.897 4.320 0.000 0.000 0.314 268 A C -0.348 177.268 177.584 0.054 0.000 1.290 268 A CA -0.651 51.391 52.037 0.008 0.000 0.893 268 A CB 0.986 19.956 19.000 -0.049 0.000 1.165 268 A HN 0.429 nan 8.150 nan 0.000 0.530 269 V N 2.761 122.701 119.914 0.044 0.000 2.667 269 V HA 0.380 4.500 4.120 0.000 0.000 0.308 269 V C 0.166 176.289 176.094 0.048 0.000 1.048 269 V CA -0.896 61.429 62.300 0.043 0.000 0.928 269 V CB 1.373 33.210 31.823 0.023 0.000 1.004 269 V HN 0.962 nan 8.190 nan 0.000 0.444 270 N N 0.764 119.493 118.700 0.047 0.000 2.721 270 N HA -0.199 4.541 4.740 0.000 0.000 0.249 270 N C 0.579 176.122 175.510 0.054 0.000 1.072 270 N CA 0.929 54.005 53.050 0.043 0.000 0.710 270 N CB -1.631 36.872 38.487 0.027 0.000 0.993 270 N HN 0.814 nan 8.380 nan 0.000 0.547 271 c N 0.508 119.158 118.600 0.083 0.000 2.536 271 c HA 0.314 4.884 4.570 0.000 0.000 0.285 271 c C 1.571 175.639 174.090 -0.036 0.000 1.371 271 c CA -0.049 56.333 56.329 0.088 0.000 1.675 271 c CB -1.905 40.783 42.510 0.298 0.000 1.689 271 c HN 0.669 nan 8.230 nan 0.000 0.589 272 A N 0.951 123.764 122.820 -0.012 0.000 1.600 272 A HA -0.053 4.267 4.320 0.000 0.000 0.269 272 A C 0.074 177.542 177.584 -0.194 0.000 1.116 272 A CA 0.939 52.947 52.037 -0.048 0.000 1.028 272 A CB -0.749 18.251 19.000 0.000 0.000 1.026 272 A HN 0.661 nan 8.150 nan 0.000 0.277 273 V N 2.670 122.450 119.914 -0.223 0.000 2.531 273 V HA 0.719 4.839 4.120 0.000 0.000 0.301 273 V C 0.787 176.750 176.094 -0.219 0.000 1.034 273 V CA 1.164 63.225 62.300 -0.398 0.000 0.865 273 V CB 1.171 32.635 31.823 -0.598 0.000 0.995 273 V HN 2.709 nan 8.190 nan 0.000 0.424 274 G N 6.055 114.718 108.800 -0.230 0.000 2.601 274 G HA2 -0.213 3.747 3.960 0.000 0.000 0.252 274 G HA3 -0.213 3.747 3.960 0.000 0.000 0.252 274 G C -0.322 174.526 174.900 -0.086 0.000 1.294 274 G CA 0.245 45.267 45.100 -0.131 0.000 0.912 274 G HN 1.518 nan 8.290 nan 0.000 0.574 275 N N -1.107 117.556 118.700 -0.062 0.000 2.453 275 N HA 0.641 5.381 4.740 0.000 0.000 0.290 275 N C -0.612 174.876 175.510 -0.037 0.000 1.250 275 N CA -0.930 52.086 53.050 -0.058 0.000 0.815 275 N CB 2.196 40.642 38.487 -0.067 0.000 1.381 275 N HN 0.826 nan 8.380 nan 0.000 0.510 276 M N 0.652 120.228 119.600 -0.040 0.000 2.106 276 M HA 0.373 4.853 4.480 0.000 0.000 0.288 276 M C -2.992 173.296 176.300 -0.020 0.000 0.941 276 M CA -1.707 53.584 55.300 -0.016 0.000 0.934 276 M CB 2.226 34.828 32.600 0.004 0.000 1.551 276 M HN 0.314 nan 8.290 nan 0.000 0.437 277 P HA 0.386 nan 4.420 nan 0.000 0.275 277 P C -1.207 176.097 177.300 0.006 0.000 1.227 277 P CA -0.005 63.085 63.100 -0.016 0.000 0.781 277 P CB 0.668 32.357 31.700 -0.018 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 -0.038 176.081 176.117 0.004 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 0.095 0.000 1.249 278 I HN 0.202 nan 8.210 nan 0.000 0.429 279 S N 7.447 123.148 115.700 0.002 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 -0.111 0.000 1.089 279 S CA -0.443 57.722 58.200 -0.059 0.000 1.101 279 S CB 0.427 63.590 63.200 -0.062 0.000 0.995 279 S HN 0.430 nan 8.310 nan 0.000 0.468 280 I N 4.005 124.478 120.570 -0.162 0.000 2.411 280 I HA 0.335 4.505 4.170 0.000 0.000 0.284 280 I C -0.337 175.632 176.117 -0.246 0.000 1.012 280 I CA -0.551 60.526 61.300 -0.372 0.000 1.119 280 I CB 1.722 39.459 38.000 -0.439 0.000 1.261 280 I HN 0.508 nan 8.210 nan 0.000 0.448 281 D N 8.137 128.374 120.400 -0.272 0.000 2.468 281 D HA 0.296 4.936 4.640 0.000 0.000 0.218 281 D C -0.138 176.097 176.300 -0.109 0.000 1.155 281 D CA -0.329 53.583 54.000 -0.147 0.000 0.924 281 D CB 0.603 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 5.823 126.401 120.570 0.013 0.000 2.471 282 I HA 0.096 4.266 4.170 0.000 0.000 0.286 282 I C -1.167 175.059 176.117 0.182 0.000 1.079 282 I CA -1.260 60.090 61.300 0.083 0.000 1.398 282 I CB 0.843 38.912 38.000 0.115 0.000 1.403 282 I HN 0.249 nan 8.210 nan 0.000 0.530 283 P HA -0.023 nan 4.420 nan 0.000 0.323 283 P C -0.372 177.040 177.300 0.187 0.000 1.435 283 P CA 0.222 63.395 63.100 0.121 0.000 0.853 283 P CB 0.341 32.090 31.700 0.081 0.000 2.066 284 E N -1.216 118.994 120.200 0.017 0.000 2.437 284 E HA 0.528 4.878 4.350 0.000 0.000 0.238 284 E C -0.476 176.132 176.600 0.013 0.000 0.969 284 E CA -0.306 56.103 56.400 0.016 0.000 0.759 284 E CB -0.275 29.434 29.700 0.015 0.000 1.283 284 E HN 0.487 nan 8.360 nan 0.000 0.416 285 A N 2.888 125.762 122.820 0.089 0.000 2.541 285 A HA 0.024 4.344 4.320 0.000 0.000 0.218 285 A C 1.556 179.147 177.584 0.011 0.000 2.767 285 A CA 0.473 52.544 52.037 0.056 0.000 1.578 285 A CB -1.369 17.656 19.000 0.042 0.000 0.294 285 A HN 0.616 nan 8.150 nan 0.000 0.531 286 A N -0.312 122.477 122.820 -0.051 0.000 2.015 286 A HA 0.431 4.751 4.320 0.000 0.000 0.219 286 A C 0.668 178.068 177.584 -0.307 0.000 1.163 286 A CA 0.905 52.802 52.037 -0.233 0.000 0.646 286 A CB -0.493 18.309 19.000 -0.330 0.000 0.806 286 A HN 0.640 nan 8.150 nan 0.000 0.448 287 F N 0.826 120.731 119.950 -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 0.056 0.000 1.106 287 F CA 0.301 58.259 58.000 -0.069 0.000 1.196 287 F CB 1.232 40.062 39.000 -0.284 0.000 1.163 287 F HN 0.027 nan 8.300 nan 0.000 0.547 288 T N 0.766 115.504 114.554 0.308 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 1.155 70.076 68.868 0.089 0.000 0.960 288 T HN 0.480 nan 8.240 nan 0.000 0.441 289 R N 1.520 122.095 120.500 0.126 0.000 2.694 289 R HA 0.226 4.566 4.340 0.000 0.000 0.268 289 R C 1.989 178.247 176.300 -0.070 0.000 1.061 289 R CA -0.048 55.987 56.100 -0.108 0.000 1.133 289 R CB 0.589 30.770 30.300 -0.197 0.000 1.020 289 R HN 0.700 nan 8.270 nan 0.000 0.475 290 V N 0.400 120.243 119.914 -0.119 0.000 2.392 290 V HA -0.210 3.910 4.120 0.000 0.000 0.249 290 V C 1.822 177.881 176.094 -0.058 0.000 1.059 290 V CA 1.690 63.947 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 0.672 120.542 119.914 -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 2.185 64.453 62.300 -0.052 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 0.505 120.886 120.400 -0.033 0.000 2.312 292 D HA 0.088 4.728 4.640 0.000 0.000 0.211 292 D C 0.930 177.226 176.300 -0.008 0.000 0.964 292 D CA 0.937 54.929 54.000 -0.014 0.000 0.877 292 D CB 0.210 41.010 40.800 -0.001 0.000 0.924 292 D HN 0.491 nan 8.370 nan 0.000 0.515 293 A N 1.555 124.369 122.820 -0.011 0.000 2.303 293 A HA 0.504 4.824 4.320 0.000 0.000 0.317 293 A C -2.411 175.164 177.584 -0.016 0.000 1.149 293 A CA -1.288 50.742 52.037 -0.011 0.000 0.822 293 A CB 0.658 19.654 19.000 -0.007 0.000 1.131 293 A HN -0.160 nan 8.150 nan 0.000 0.493 294 P HA 0.166 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 -0.024 63.067 63.100 -0.016 0.000 0.780 294 P CB 0.807 32.494 31.700 -0.021 0.000 0.901 295 S N 2.373 118.069 115.700 -0.006 0.000 2.457 295 S HA 0.375 4.845 4.470 0.000 0.000 0.289 295 S C -0.485 174.121 174.600 0.009 0.000 1.163 295 S CA -0.639 57.559 58.200 -0.003 0.000 1.078 295 S CB -0.338 62.862 63.200 0.000 0.000 0.987 295 S HN 0.210 nan 8.310 nan 0.000 0.482 296 L N 5.651 126.876 121.223 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 0.035 0.000 1.046 296 L CA -0.043 54.809 54.840 0.020 0.000 0.805 296 L CB 0.793 42.846 42.059 -0.009 0.000 1.193 296 L HN 0.870 nan 8.230 nan 0.000 0.426 297 T N -1.615 112.974 114.554 0.059 0.000 2.864 297 T HA 0.376 4.726 4.350 0.000 0.000 0.299 297 T C -0.403 174.331 174.700 0.057 0.000 1.166 297 T CA -0.827 61.301 62.100 0.046 0.000 1.007 297 T CB 2.193 71.081 68.868 0.033 0.000 1.219 297 T HN 0.560 nan 8.240 nan 0.000 0.506 298 D N 0.634 121.056 120.400 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 0.042 0.000 1.167 298 D CA 0.697 54.715 54.000 0.030 0.000 0.656 298 D CB -0.813 39.999 40.800 0.019 0.000 1.025 298 D HN 0.595 nan 8.370 nan 0.000 0.419 299 M N 0.502 120.130 119.600 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 -0.004 55.330 55.300 0.057 0.000 1.122 299 M CB 1.722 34.358 32.600 0.060 0.000 1.571 299 M HN 0.122 nan 8.290 nan 0.000 0.464 300 S N 1.880 117.599 115.700 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 57.238 58.200 0.012 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 2.868 121.453 118.600 -0.026 0.000 2.482 301 c HA 0.826 5.396 4.570 0.000 0.000 0.317 301 c C -1.023 173.034 174.090 -0.055 0.000 1.197 301 c CA -0.174 56.122 56.329 -0.056 0.000 1.432 301 c CB 0.346 42.772 42.510 -0.140 0.000 2.062 301 c HN 1.087 nan 8.230 nan 0.000 0.471 302 E N 4.157 124.344 120.200 -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 0.043 0.000 0.877 302 E CA -0.759 55.643 56.400 0.003 0.000 0.759 302 E CB 1.823 31.534 29.700 0.018 0.000 1.182 302 E HN 0.366 nan 8.360 nan 0.000 0.418 303 V N 4.619 124.572 119.914 0.065 0.000 2.275 303 V HA 0.193 4.313 4.120 0.000 0.000 0.272 303 V C -1.362 174.808 176.094 0.126 0.000 1.028 303 V CA -1.106 61.286 62.300 0.152 0.000 0.810 303 V CB 0.765 32.724 31.823 0.227 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 0.086 0.000 1.161 304 P CA 0.597 63.746 63.100 0.083 0.000 0.788 304 P CB 0.810 32.549 31.700 0.065 0.000 0.822 305 A N -1.026 121.850 122.820 0.094 0.000 2.459 305 A HA 0.586 4.906 4.320 0.000 0.000 0.296 305 A C -1.436 176.174 177.584 0.044 0.000 1.039 305 A CA -0.478 51.601 52.037 0.070 0.000 0.698 305 A CB 0.989 20.011 19.000 0.037 0.000 1.261 305 A HN 0.179 nan 8.150 nan 0.000 0.405 306 c N 1.377 120.002 118.600 0.042 0.000 2.891 306 c HA 0.870 5.440 4.570 0.000 0.000 0.342 306 c C -0.662 173.416 174.090 -0.021 0.000 1.126 306 c CA 0.080 56.391 56.329 -0.030 0.000 1.322 306 c CB 1.229 43.774 42.510 0.059 0.000 1.763 306 c HN 0.962 nan 8.230 nan 0.000 0.491 307 T N 3.517 118.018 114.554 -0.088 0.000 2.949 307 T HA 0.351 4.701 4.350 0.000 0.000 0.300 307 T C -0.874 173.751 174.700 -0.125 0.000 0.988 307 T CA -0.257 61.778 62.100 -0.108 0.000 0.993 307 T CB 0.503 69.306 68.868 -0.107 0.000 0.984 307 T HN 0.833 nan 8.240 nan 0.000 0.442 308 H N 1.240 120.281 119.070 -0.049 0.000 3.015 308 H HA 0.666 5.222 4.556 0.000 0.000 0.268 308 H C 0.223 175.517 175.328 -0.056 0.000 1.113 308 H CA -0.550 55.467 56.048 -0.051 0.000 1.479 308 H CB 0.105 29.854 29.762 -0.022 0.000 1.493 308 H HN 0.489 nan 8.280 nan 0.000 0.486 309 S N 1.629 117.310 115.700 -0.031 0.000 2.752 309 S HA 0.317 4.787 4.470 0.000 0.000 0.284 309 S C 0.601 175.138 174.600 -0.105 0.000 1.189 309 S CA -0.504 57.657 58.200 -0.065 0.000 0.835 309 S CB 1.200 64.335 63.200 -0.108 0.000 1.192 309 S HN 0.420 nan 8.310 nan 0.000 0.506 310 S N 1.535 117.164 115.700 -0.118 0.000 2.402 310 S HA -0.012 4.458 4.470 0.000 0.000 0.229 310 S C 0.730 175.147 174.600 -0.305 0.000 1.021 310 S CA 1.483 59.580 58.200 -0.172 0.000 0.974 310 S CB -0.747 62.373 63.200 -0.134 0.000 0.800 310 S HN 0.880 nan 8.310 nan 0.000 0.484 311 D N 0.055 120.277 120.400 -0.297 0.000 2.506 311 D HA 0.120 4.760 4.640 0.000 0.000 0.272 311 D C -0.699 175.336 176.300 -0.441 0.000 1.214 311 D CA -0.826 52.944 54.000 -0.382 0.000 1.067 311 D CB 0.014 40.693 40.800 -0.201 0.000 1.117 311 D HN 0.130 nan 8.370 nan 0.000 0.578 312 F N -0.054 119.818 119.950 -0.129 0.000 2.679 312 F HA 0.355 4.882 4.527 0.000 0.000 0.351 312 F C 1.720 177.398 175.800 -0.203 0.000 1.279 312 F CA -0.367 57.536 58.000 -0.161 0.000 1.227 312 F CB 0.291 39.219 39.000 -0.120 0.000 1.623 312 F HN 0.514 nan 8.300 nan 0.000 0.666 313 G N 1.143 109.848 108.800 -0.158 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 0.797 175.518 174.900 -0.300 0.000 1.157 313 G CA 0.128 45.118 45.100 -0.183 0.000 0.779 313 G HN 0.694 nan 8.290 nan 0.000 0.539 314 G N -0.468 107.971 108.800 -0.601 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 -1.338 173.148 174.900 -0.691 0.000 1.127 314 G CA -0.309 44.111 45.100 -1.133 0.000 0.885 314 G HN 0.108 nan 8.290 nan 0.000 0.477 315 V N 0.924 120.718 119.914 -0.200 0.000 2.487 315 V HA 0.771 4.891 4.120 0.000 0.000 0.298 315 V C 0.100 176.401 176.094 0.344 0.000 1.028 315 V CA -0.676 61.682 62.300 0.097 0.000 0.860 315 V CB 1.389 33.240 31.823 0.046 0.000 0.991 315 V HN 1.149 nan 8.190 nan 0.000 0.427 316 A N 5.785 128.828 122.820 0.372 0.000 2.374 316 A HA 0.901 5.221 4.320 0.000 0.000 0.305 316 A C -1.018 176.665 177.584 0.165 0.000 1.053 316 A CA -0.487 51.730 52.037 0.299 0.000 0.726 316 A CB 1.117 20.314 19.000 0.327 0.000 1.229 316 A HN 0.760 nan 8.150 nan 0.000 0.431 317 I N 2.948 123.584 120.570 0.110 0.000 2.330 317 I HA 0.347 4.517 4.170 0.000 0.000 0.289 317 I C -0.815 175.341 176.117 0.065 0.000 1.001 317 I CA -0.146 61.203 61.300 0.081 0.000 1.193 317 I CB 1.307 39.344 38.000 0.062 0.000 1.345 317 I HN 0.486 nan 8.210 nan 0.000 0.461 318 I N 7.077 127.698 120.570 0.085 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 -0.565 60.791 61.300 0.093 0.000 1.163 318 I CB 0.915 38.966 38.000 0.086 0.000 1.316 318 I HN 0.433 nan 8.210 nan 0.000 0.454 319 K N 6.512 126.967 120.400 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 -0.469 55.840 56.287 0.038 0.000 0.932 319 K CB 1.314 33.803 32.500 -0.018 0.000 1.032 319 K HN 0.516 nan 8.250 nan 0.000 0.466 320 Y N -1.486 118.814 120.300 -0.000 0.000 2.644 320 Y HA 0.745 5.295 4.550 0.000 0.000 0.338 320 Y C -1.580 174.320 175.900 -0.001 0.000 1.119 320 Y CA -1.529 56.571 58.100 -0.000 0.000 1.060 320 Y CB 1.413 39.873 38.460 0.001 0.000 1.294 320 Y HN 0.450 nan 8.280 nan 0.000 0.472 321 A N 1.253 124.193 122.820 0.200 0.000 2.385 321 A HA 0.889 5.209 4.320 0.000 0.000 0.290 321 A C -1.405 176.286 177.584 0.178 0.000 1.094 321 A CA -0.159 51.947 52.037 0.113 0.000 0.729 321 A CB 0.483 19.509 19.000 0.043 0.000 1.194 321 A HN 1.622 nan 8.150 nan 0.000 0.442 322 A N 1.583 124.404 122.820 0.002 0.000 2.371 322 A HA 0.693 5.013 4.320 0.000 0.000 0.311 322 A C 1.058 178.643 177.584 0.002 0.000 1.068 322 A CA 0.150 52.188 52.037 0.002 0.000 0.744 322 A CB 0.999 20.000 19.000 0.002 0.000 1.239 322 A HN 1.807 nan 8.150 nan 0.000 0.435 323 S N 1.994 117.695 115.700 0.002 0.000 2.338 323 S HA -0.037 4.433 4.470 0.000 0.000 0.218 323 S C 0.798 175.399 174.600 0.001 0.000 1.032 323 S CA 1.425 59.625 58.200 0.001 0.000 0.999 323 S CB -0.491 62.710 63.200 0.002 0.000 0.905 323 S HN 0.930 nan 8.310 nan 0.000 0.439 324 K N 0.100 120.518 120.400 0.029 0.000 2.439 324 K HA 0.543 4.863 4.320 0.000 0.000 0.260 324 K C -1.322 175.295 176.600 0.029 0.000 1.032 324 K CA -1.180 55.121 56.287 0.024 0.000 0.882 324 K CB 1.534 34.040 32.500 0.011 0.000 1.420 324 K HN 0.022 nan 8.250 nan 0.000 0.455 325 K N 0.100 120.515 120.400 0.024 0.000 2.174 325 K HA 0.508 4.828 4.320 0.000 0.000 0.275 325 K C -0.602 176.002 176.600 0.006 0.000 1.015 325 K CA -0.043 56.258 56.287 0.023 0.000 0.933 325 K CB 0.995 33.509 32.500 0.023 0.000 1.025 325 K HN 0.849 nan 8.250 nan 0.000 0.463 326 G N 2.311 111.109 108.800 -0.003 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 -0.032 0.000 1.399 326 G CA -0.996 44.094 45.100 -0.016 0.000 0.833 326 G HN 0.439 nan 8.290 nan 0.000 0.565 327 K N -0.627 119.752 120.400 -0.036 0.000 2.276 327 K HA 0.626 4.946 4.320 0.000 0.000 0.283 327 K C -0.516 176.050 176.600 -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 -0.048 0.000 1.012 327 K HN 0.527 nan 8.250 nan 0.000 0.472 328 c N 2.634 121.191 118.600 -0.070 0.000 2.455 328 c HA 0.704 5.274 4.570 0.000 0.000 0.320 328 c C -0.016 174.040 174.090 -0.056 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 -0.116 0.000 2.200 328 c HN 0.873 nan 8.230 nan 0.000 0.491 329 A N 2.955 125.754 122.820 -0.036 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 51.902 52.037 -0.014 0.000 0.800 329 A CB 0.325 19.318 19.000 -0.012 0.000 1.052 329 A HN 0.768 nan 8.150 nan 0.000 0.493 330 V N 4.277 124.212 119.914 0.034 0.000 2.417 330 V HA 0.449 4.569 4.120 0.000 0.000 0.291 330 V C -0.073 176.107 176.094 0.143 0.000 1.024 330 V CA -0.331 62.004 62.300 0.058 0.000 0.861 330 V CB 1.062 32.900 31.823 0.025 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 0.027 0.000 2.954 331 H HA 0.344 4.900 4.556 0.000 0.000 0.361 331 H C -0.876 174.487 175.328 0.059 0.000 1.122 331 H CA -0.312 55.763 56.048 0.044 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 3.994 119.471 115.700 -0.372 0.000 2.474 332 S HA 0.109 4.579 4.470 0.000 0.000 0.276 332 S C 1.285 175.830 174.600 -0.091 0.000 1.227 332 S CA -0.662 57.435 58.200 -0.171 0.000 1.050 332 S CB 0.274 63.353 63.200 -0.203 0.000 0.939 332 S HN 0.547 nan 8.310 nan 0.000 0.490 333 M N 3.511 123.150 119.600 0.065 0.000 2.595 333 M HA 0.076 4.556 4.480 0.000 0.000 0.248 333 M C 0.438 176.791 176.300 0.087 0.000 1.119 333 M CA 0.524 55.892 55.300 0.113 0.000 1.079 333 M CB -1.060 31.607 32.600 0.112 0.000 1.472 333 M HN 0.461 nan 8.290 nan 0.000 0.501 334 T N 1.330 115.923 114.554 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 1.176 70.102 68.868 0.097 0.000 0.927 334 T HN 0.170 nan 8.240 nan 0.000 0.448 335 N N 2.073 120.791 118.700 0.030 0.000 2.453 335 N HA -0.066 4.674 4.740 0.000 0.000 0.183 335 N C 1.914 177.427 175.510 0.005 0.000 1.041 335 N CA 0.466 53.531 53.050 0.023 0.000 0.900 335 N CB -0.036 38.475 38.487 0.040 0.000 0.961 335 N HN 0.713 nan 8.380 nan 0.000 0.443 336 A N 0.748 123.567 122.820 -0.002 0.000 2.014 336 A HA 0.016 4.336 4.320 0.000 0.000 0.218 336 A C 1.183 178.736 177.584 -0.051 0.000 1.163 336 A CA 0.688 52.717 52.037 -0.013 0.000 0.652 336 A CB -0.054 18.948 19.000 0.003 0.000 0.808 336 A HN 0.148 nan 8.150 nan 0.000 0.449 337 V N -1.975 117.873 119.914 -0.109 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 -0.146 0.000 1.061 337 V CA -0.255 61.928 62.300 -0.195 0.000 0.931 337 V CB 2.016 33.514 31.823 -0.541 0.000 1.010 337 V HN 0.138 nan 8.190 nan 0.000 0.433 338 T N 6.327 120.849 114.554 -0.053 0.000 2.848 338 T HA 0.651 5.001 4.350 0.000 0.000 0.285 338 T C -0.406 174.413 174.700 0.199 0.000 0.995 338 T CA -0.184 61.938 62.100 0.037 0.000 0.970 338 T CB 1.316 70.231 68.868 0.079 0.000 0.976 338 T HN 0.703 nan 8.240 nan 0.000 0.441 339 I N 2.581 123.215 120.570 0.106 0.000 2.353 339 I HA 0.393 4.563 4.170 0.000 0.000 0.293 339 I C 1.846 177.939 176.117 -0.039 0.000 0.992 339 I CA -0.828 60.524 61.300 0.087 0.000 1.268 339 I CB 1.365 39.379 38.000 0.024 0.000 1.387 339 I HN 0.602 nan 8.210 nan 0.000 0.478 340 R N 4.468 124.704 120.500 -0.440 0.000 2.073 340 R HA -0.089 4.251 4.340 0.000 0.000 0.234 340 R C 0.356 176.449 176.300 -0.345 0.000 1.134 340 R CA 1.150 56.732 56.100 -0.864 0.000 0.952 340 R CB 0.158 29.642 30.300 -1.360 0.000 0.850 340 R HN 0.697 nan 8.270 nan 0.000 0.433 341 E N -0.398 119.675 120.200 -0.211 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 -0.043 0.000 1.027 341 E CA 0.250 56.585 56.400 -0.108 0.000 0.843 341 E CB 1.719 31.370 29.700 -0.082 0.000 1.062 341 E HN 0.231 nan 8.360 nan 0.000 0.401 342 A N 2.968 125.773 122.820 -0.024 0.000 2.063 342 A HA 0.025 4.345 4.320 0.000 0.000 0.211 342 A C 0.732 178.314 177.584 -0.004 0.000 1.177 342 A CA 0.477 52.520 52.037 0.010 0.000 0.759 342 A CB 0.188 19.197 19.000 0.015 0.000 0.857 342 A HN 0.688 nan 8.150 nan 0.000 0.468 343 E N -0.354 119.831 120.200 -0.025 0.000 2.308 343 E HA 0.540 4.890 4.350 0.000 0.000 0.275 343 E C -1.738 174.840 176.600 -0.038 0.000 0.890 343 E CA -0.729 55.650 56.400 -0.035 0.000 0.754 343 E CB 1.770 31.443 29.700 -0.046 0.000 1.207 343 E HN 0.400 nan 8.360 nan 0.000 0.426 344 I N -0.307 120.236 120.570 -0.045 0.000 2.730 344 I HA 0.498 4.668 4.170 0.000 0.000 0.298 344 I C -0.603 175.484 176.117 -0.050 0.000 1.089 344 I CA -0.734 60.541 61.300 -0.043 0.000 1.041 344 I CB 1.958 39.932 38.000 -0.043 0.000 1.235 344 I HN 0.388 nan 8.210 nan 0.000 0.423 345 E N 3.696 123.879 120.200 -0.028 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 -0.550 55.839 56.400 -0.019 0.000 0.839 345 E CB 1.353 31.052 29.700 -0.001 0.000 1.069 345 E HN 0.626 nan 8.360 nan 0.000 0.399 346 V N 5.025 124.914 119.914 -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 0.085 62.357 62.300 -0.048 0.000 0.969 346 V CB 1.543 33.238 31.823 -0.213 0.000 0.995 346 V HN 0.808 nan 8.190 nan 0.000 0.471 347 E N 2.706 123.050 120.200 0.239 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 57.433 56.400 0.165 0.000 1.096 347 E CB 0.807 30.581 29.700 0.123 0.000 2.013 347 E HN 0.789 nan 8.360 nan 0.000 0.537 348 G N 1.469 110.363 108.800 0.156 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 -0.522 174.367 174.900 -0.017 0.000 1.280 348 G CA -0.110 45.038 45.100 0.080 0.000 1.236 348 G HN 0.199 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 -0.160 175.175 175.510 -0.292 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 -0.869 173.240 174.600 -0.818 0.000 1.114 350 S CA -0.541 57.341 58.200 -0.530 0.000 0.973 350 S CB 1.232 64.268 63.200 -0.274 0.000 1.250 350 S HN 0.577 nan 8.310 nan 0.000 0.549 351 Q N 0.579 120.177 119.800 -0.338 0.000 2.423 351 Q HA 0.736 5.076 4.340 0.000 0.000 0.278 351 Q C -1.306 174.806 176.000 0.186 0.000 1.097 351 Q CA -1.063 54.698 55.803 -0.070 0.000 0.809 351 Q CB 1.429 30.143 28.738 -0.040 0.000 1.391 351 Q HN 0.605 nan 8.270 nan 0.000 0.428 352 L N -1.539 119.844 121.223 0.267 0.000 2.341 352 L HA 0.656 4.996 4.340 0.000 0.000 0.267 352 L C -0.825 176.114 176.870 0.114 0.000 1.009 352 L CA -0.811 54.143 54.840 0.189 0.000 0.819 352 L CB 2.221 44.380 42.059 0.166 0.000 1.323 352 L HN 0.775 nan 8.230 nan 0.000 0.425 353 Q N 2.789 122.638 119.800 0.082 0.000 2.331 353 Q HA 0.699 5.039 4.340 0.000 0.000 0.267 353 Q C -1.274 174.765 176.000 0.064 0.000 1.006 353 Q CA -0.772 55.075 55.803 0.073 0.000 0.818 353 Q CB 2.067 30.839 28.738 0.056 0.000 1.276 353 Q HN 0.821 nan 8.270 nan 0.000 0.450 354 I N -0.584 120.043 120.570 0.095 0.000 2.740 354 I HA 0.644 4.814 4.170 0.000 0.000 0.303 354 I C -0.687 175.511 176.117 0.134 0.000 1.044 354 I CA -0.751 60.605 61.300 0.093 0.000 1.064 354 I CB 2.491 40.557 38.000 0.110 0.000 1.249 354 I HN 0.257 nan 8.210 nan 0.000 0.433 355 S N 3.893 119.625 115.700 0.052 0.000 2.449 355 S HA 0.740 5.210 4.470 0.000 0.000 0.310 355 S C -0.743 173.942 174.600 0.143 0.000 1.096 355 S CA -0.516 57.700 58.200 0.027 0.000 1.095 355 S CB 0.866 63.990 63.200 -0.127 0.000 1.007 355 S HN 0.565 nan 8.310 nan 0.000 0.474 356 F N 0.137 120.170 119.950 0.139 0.000 2.577 356 F HA 0.865 5.392 4.527 0.000 0.000 0.318 356 F C -0.297 175.621 175.800 0.196 0.000 1.065 356 F CA -0.994 57.111 58.000 0.174 0.000 0.929 356 F CB 1.365 40.296 39.000 -0.115 0.000 1.237 356 F HN 0.399 nan 8.300 nan 0.000 0.468 357 S N 1.325 117.145 115.700 0.201 0.000 2.502 357 S HA 0.730 5.201 4.470 0.000 0.000 0.304 357 S C -0.919 173.656 174.600 -0.042 0.000 1.097 357 S CA -0.170 57.943 58.200 -0.146 0.000 1.045 357 S CB 1.329 64.188 63.200 -0.570 0.000 1.019 357 S HN 1.084 nan 8.310 nan 0.000 0.481 358 T N 2.297 116.831 114.554 -0.033 0.000 2.868 358 T HA 0.686 5.036 4.350 0.000 0.000 0.306 358 T C 0.212 174.929 174.700 0.029 0.000 1.224 358 T CA 0.189 62.296 62.100 0.012 0.000 1.012 358 T CB 1.355 70.271 68.868 0.080 0.000 1.221 358 T HN 0.700 nan 8.240 nan 0.000 0.499 359 A N 2.073 124.901 122.820 0.012 0.000 2.229 359 A HA 0.524 4.844 4.320 0.000 0.000 0.211 359 A C 0.273 177.779 177.584 -0.130 0.000 1.193 359 A CA 0.056 52.097 52.037 0.007 0.000 0.879 359 A CB -0.111 18.885 19.000 -0.008 0.000 0.911 359 A HN 0.553 nan 8.150 nan 0.000 0.492 360 L N -0.181 120.984 121.223 -0.096 0.000 2.380 360 L HA 0.392 4.732 4.340 0.000 0.000 0.273 360 L C 1.634 178.389 176.870 -0.191 0.000 1.138 360 L CA 0.439 55.195 54.840 -0.139 0.000 0.832 360 L CB 1.152 43.189 42.059 -0.036 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 -0.265 0.000 1.929 361 A HA 0.007 4.327 4.320 0.000 0.000 0.216 361 A C 1.032 178.600 177.584 -0.027 0.000 1.176 361 A CA 0.876 52.821 52.037 -0.154 0.000 0.628 361 A CB -0.109 18.816 19.000 -0.125 0.000 0.816 361 A HN 0.610 nan 8.150 nan 0.000 0.444 362 S N 0.430 116.121 115.700 -0.015 0.000 2.505 362 S HA 0.589 5.059 4.470 0.000 0.000 0.280 362 S C -0.259 174.373 174.600 0.054 0.000 1.197 362 S CA -0.178 58.036 58.200 0.023 0.000 1.138 362 S CB 0.967 64.179 63.200 0.019 0.000 1.010 362 S HN 0.630 nan 8.310 nan 0.000 0.480 363 A N 3.033 125.917 122.820 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 0.179 0.000 0.960 363 A CB 0.154 19.320 19.000 0.277 0.000 1.152 363 A HN 0.583 nan 8.150 nan 0.000 0.547 364 E N 1.993 122.278 120.200 0.142 0.000 2.092 364 E HA 0.595 4.945 4.350 0.000 0.000 0.271 364 E C -1.027 175.628 176.600 0.091 0.000 0.919 364 E CA 0.004 56.433 56.400 0.048 0.000 0.760 364 E CB 0.569 30.346 29.700 0.128 0.000 1.106 364 E HN 0.539 nan 8.360 nan 0.000 0.408 365 F N 0.250 120.020 119.950 -0.301 0.000 2.613 365 F HA 0.645 5.172 4.527 0.000 0.000 0.310 365 F C -0.707 174.929 175.800 -0.273 0.000 1.085 365 F CA -1.279 56.578 58.000 -0.239 0.000 0.945 365 F CB 1.320 40.173 39.000 -0.245 0.000 1.298 365 F HN 0.016 nan 8.300 nan 0.000 0.455 366 R N 1.894 122.410 120.500 0.028 0.000 2.338 366 R HA 0.721 5.061 4.340 0.000 0.000 0.317 366 R C -1.524 174.814 176.300 0.062 0.000 0.968 366 R CA -1.096 55.004 56.100 0.001 0.000 0.849 366 R CB 2.233 32.577 30.300 0.072 0.000 1.128 366 R HN 0.615 nan 8.270 nan 0.000 0.448 367 V N 3.322 123.246 119.914 0.017 0.000 2.370 367 V HA 0.195 4.315 4.120 0.000 0.000 0.283 367 V C -0.098 176.024 176.094 0.046 0.000 1.023 367 V CA -0.635 61.698 62.300 0.055 0.000 0.857 367 V CB 1.425 33.277 31.823 0.048 0.000 0.985 367 V HN 0.695 nan 8.190 nan 0.000 0.443 368 Q N 3.981 123.824 119.800 0.072 0.000 2.390 368 Q HA 0.470 4.810 4.340 0.000 0.000 0.249 368 Q C -1.291 174.736 176.000 0.046 0.000 0.996 368 Q CA -0.373 55.469 55.803 0.064 0.000 0.899 368 Q CB 1.482 30.274 28.738 0.090 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 0.009 0.000 2.333 369 V HA 0.167 4.287 4.120 0.000 0.000 0.274 369 V C 0.841 176.912 176.094 -0.038 0.000 1.028 369 V CA -0.519 61.763 62.300 -0.030 0.000 0.851 369 V CB 0.063 31.840 31.823 -0.077 0.000 1.000 369 V HN 1.152 nan 8.190 nan 0.000 0.456 370 c N 4.041 122.622 118.600 -0.032 0.000 1.690 370 c HA -0.278 4.292 4.570 0.000 0.000 0.095 370 c C 2.286 176.371 174.090 -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 0.033 115.727 115.700 -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 63.701 63.200 -0.008 0.000 0.870 371 S HN 0.793 nan 8.310 nan 0.000 0.494 372 T N 2.093 116.649 114.554 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 0.009 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 1.010 120.823 119.800 0.022 0.000 2.235 373 Q HA 0.723 5.063 4.340 0.000 0.000 0.256 373 Q C -1.104 174.910 176.000 0.023 0.000 0.951 373 Q CA -0.808 55.013 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 0.014 0.000 2.638 374 V HA 0.262 4.382 4.120 0.000 0.000 0.306 374 V C -1.479 174.594 176.094 -0.034 0.000 1.052 374 V CA -0.627 61.674 62.300 0.001 0.000 0.885 374 V CB 1.731 33.551 31.823 -0.005 0.000 0.999 374 V HN 0.862 nan 8.190 nan 0.000 0.424 375 H N 5.460 124.462 119.070 -0.114 0.000 2.646 375 H HA 0.536 5.092 4.556 0.000 0.000 0.325 375 H C -0.541 174.619 175.328 -0.281 0.000 1.075 375 H CA 0.146 56.087 56.048 -0.179 0.000 1.421 375 H CB 0.764 30.452 29.762 -0.123 0.000 1.461 375 H HN 0.804 nan 8.280 nan 0.000 0.525 376 c N 4.786 122.773 118.600 -1.021 0.000 2.345 376 c HA 0.737 5.307 4.570 0.000 0.000 0.323 376 c C -0.006 173.470 174.090 -1.024 0.000 1.276 376 c CA -0.686 55.025 56.329 -1.031 0.000 1.543 376 c CB 0.036 41.606 42.510 -1.566 0.000 2.211 376 c HN 0.948 nan 8.230 nan 0.000 0.493 377 A N 2.619 125.147 122.820 -0.485 0.000 2.258 377 A HA 0.842 5.162 4.320 0.000 0.000 0.316 377 A C -0.229 177.293 177.584 -0.104 0.000 1.279 377 A CA -0.192 51.712 52.037 -0.222 0.000 0.876 377 A CB 0.513 19.486 19.000 -0.044 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 0.100 0.000 1.075 378 A CA -0.425 51.693 52.037 0.134 0.000 0.746 378 A CB 1.010 20.237 19.000 0.378 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 -1.068 175.396 176.600 -0.227 0.000 0.940 379 E CA -0.325 56.039 56.400 -0.060 0.000 0.771 379 E CB 0.416 30.086 29.700 -0.050 0.000 1.153 379 E HN 0.732 nan 8.360 nan 0.000 0.428 380 c N 3.321 121.851 118.600 -0.117 0.000 2.452 380 c HA 0.389 4.959 4.570 0.000 0.000 0.379 380 c C 0.251 174.277 174.090 -0.107 0.000 1.275 380 c CA -0.638 55.641 56.329 -0.085 0.000 2.056 380 c CB -0.500 42.094 42.510 0.141 0.000 2.506 380 c HN 0.713 nan 8.230 nan 0.000 0.560 381 H N 1.473 120.603 119.070 0.101 0.000 2.525 381 H HA 0.420 4.976 4.556 0.000 0.000 0.340 381 H C -2.335 172.815 175.328 -0.296 0.000 1.168 381 H CA -1.468 54.587 56.048 0.012 0.000 1.247 381 H CB 0.464 30.218 29.762 -0.013 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 -2.326 174.820 177.300 -0.257 0.000 1.218 382 P CA -1.085 61.790 63.100 -0.375 0.000 0.780 382 P CB 0.171 31.854 31.700 -0.029 0.000 0.901 383 P HA 0.185 nan 4.420 nan 0.000 0.279 383 P C 0.474 177.702 177.300 -0.121 0.000 1.276 383 P CA -0.522 62.485 63.100 -0.155 0.000 0.801 383 P CB 1.060 32.680 31.700 -0.134 0.000 1.127 384 K N -0.214 120.116 120.400 -0.117 0.000 1.979 384 K HA 0.006 4.326 4.320 0.000 0.000 0.213 384 K C 0.155 176.642 176.600 -0.189 0.000 1.036 384 K CA 0.657 56.839 56.287 -0.174 0.000 0.954 384 K CB -0.985 31.431 32.500 -0.139 0.000 0.743 384 K HN 0.247 nan 8.250 nan 0.000 0.443 385 D N 0.861 121.238 120.400 -0.038 0.000 2.472 385 D HA 0.033 4.673 4.640 0.000 0.000 0.237 385 D C 0.161 176.557 176.300 0.159 0.000 1.141 385 D CA 0.815 54.910 54.000 0.159 0.000 0.875 385 D CB 0.697 41.568 40.800 0.118 0.000 1.192 385 D HN 0.475 nan 8.370 nan 0.000 0.450 386 H N -0.575 118.497 119.070 0.004 0.000 4.585 386 H HA -0.147 4.409 4.556 0.000 0.000 0.083 386 H C -0.641 174.691 175.328 0.006 0.000 0.629 386 H CA 0.528 56.578 56.048 0.003 0.000 0.941 386 H CB -0.822 28.939 29.762 -0.001 0.000 0.585 386 H HN 0.331 nan 8.280 nan 0.000 0.824 387 I N 0.666 121.318 120.570 0.137 0.000 2.656 387 I HA 0.575 4.745 4.170 0.000 0.000 0.292 387 I C -0.750 175.407 176.117 0.066 0.000 1.144 387 I CA -0.521 60.810 61.300 0.052 0.000 1.038 387 I CB 1.857 39.860 38.000 0.005 0.000 1.244 387 I HN 0.315 nan 8.210 nan 0.000 0.420 388 V N 5.526 125.475 119.914 0.059 0.000 3.087 388 V HA 0.444 4.564 4.120 0.000 0.000 0.306 388 V C -0.492 175.645 176.094 0.072 0.000 1.187 388 V CA -0.622 61.726 62.300 0.080 0.000 0.999 388 V CB 2.741 34.633 31.823 0.115 0.000 1.049 388 V HN 0.920 nan 8.190 nan 0.000 0.431 389 N N 3.661 122.409 118.700 0.080 0.000 2.273 389 N HA 0.209 4.949 4.740 0.000 0.000 0.231 389 N C 0.372 175.972 175.510 0.149 0.000 1.134 389 N CA -0.093 52.992 53.050 0.058 0.000 0.856 389 N CB 0.118 38.624 38.487 0.032 0.000 1.068 389 N HN 0.617 nan 8.380 nan 0.000 0.510 390 Y N -1.001 119.293 120.300 -0.010 0.000 2.730 390 Y HA -0.330 4.220 4.550 0.000 0.000 0.479 390 Y C -0.730 175.163 175.900 -0.012 0.000 1.088 390 Y CA 1.209 59.300 58.100 -0.014 0.000 2.941 390 Y CB -2.194 36.258 38.460 -0.015 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