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_D 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 0.000 175.932 175.900 0.053 0.000 1.272 1 Y CA 0.000 58.086 58.100 -0.023 0.000 1.940 1 Y CB 0.000 38.343 38.460 -0.195 0.000 1.050 2 E N 5.033 124.905 120.200 -0.547 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 -0.571 0.000 1.018 2 E CA -0.617 55.531 56.400 -0.419 0.000 0.817 2 E CB 0.545 30.078 29.700 -0.279 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 -0.108 0.000 1.057 3 H CA -0.551 55.403 56.048 -0.156 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 -0.414 0.000 1.024 4 V CA -0.464 61.632 62.300 -0.339 0.000 0.861 4 V CB 1.351 33.050 31.823 -0.205 0.000 0.985 4 V HN 0.931 nan 8.190 nan 0.000 0.436 5 T N 3.703 118.106 114.554 -0.252 0.000 2.841 5 T HA 0.744 5.094 4.350 0.000 0.000 0.296 5 T C -1.653 173.003 174.700 -0.074 0.000 1.166 5 T CA -0.337 61.673 62.100 -0.150 0.000 1.007 5 T CB 2.014 70.837 68.868 -0.076 0.000 1.253 5 T HN 0.342 nan 8.240 nan 0.000 0.511 6 V N 3.925 123.801 119.914 -0.064 0.000 2.525 6 V HA 0.611 4.731 4.120 0.000 0.000 0.299 6 V C -0.235 175.786 176.094 -0.123 0.000 1.034 6 V CA -0.810 61.447 62.300 -0.072 0.000 0.863 6 V CB 1.161 32.946 31.823 -0.064 0.000 0.999 6 V HN 0.852 nan 8.190 nan 0.000 0.423 7 I N 3.066 123.539 120.570 -0.162 0.000 2.603 7 I HA 0.804 4.974 4.170 0.000 0.000 0.300 7 I C -2.767 173.178 176.117 -0.286 0.000 1.017 7 I CA -2.777 58.307 61.300 -0.360 0.000 1.098 7 I CB 2.303 40.043 38.000 -0.434 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 -0.799 176.478 177.300 -0.039 0.000 1.218 8 P CA -0.193 62.825 63.100 -0.136 0.000 0.780 8 P CB 0.375 32.029 31.700 -0.076 0.000 0.901 9 N N 1.605 120.299 118.700 -0.011 0.000 2.971 9 N HA 0.060 4.800 4.740 0.000 0.000 0.294 9 N C -1.083 174.461 175.510 0.056 0.000 1.210 9 N CA 0.338 53.403 53.050 0.025 0.000 1.157 9 N CB -0.877 37.615 38.487 0.008 0.000 1.450 9 N HN 0.177 nan 8.380 nan 0.000 0.527 10 T N 1.192 115.818 114.554 0.120 0.000 2.881 10 T HA 0.273 4.623 4.350 0.000 0.000 0.291 10 T C -0.217 174.570 174.700 0.145 0.000 0.990 10 T CA -0.573 61.608 62.100 0.135 0.000 0.976 10 T CB 1.371 70.339 68.868 0.167 0.000 0.970 10 T HN -0.092 nan 8.240 nan 0.000 0.438 11 V N 2.565 122.536 119.914 0.096 0.000 2.649 11 V HA 0.565 4.685 4.120 0.000 0.000 0.292 11 V C 1.408 177.534 176.094 0.052 0.000 1.055 11 V CA 0.861 63.204 62.300 0.071 0.000 1.023 11 V CB 0.985 32.842 31.823 0.056 0.000 0.992 11 V HN 1.267 nan 8.190 nan 0.000 0.480 12 G N 3.698 112.513 108.800 0.025 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 -0.149 174.714 174.900 -0.063 0.000 0.989 12 G CA 0.040 45.139 45.100 -0.003 0.000 0.682 12 G HN 0.836 nan 8.290 nan 0.000 0.522 13 V N 1.564 121.404 119.914 -0.124 0.000 2.326 13 V HA 0.478 4.598 4.120 0.000 0.000 0.281 13 V C -2.041 173.731 176.094 -0.536 0.000 1.015 13 V CA -1.813 60.287 62.300 -0.334 0.000 0.823 13 V CB 1.905 33.499 31.823 -0.381 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 -1.338 175.770 177.300 -0.320 0.000 1.262 14 P CA -0.119 62.844 63.100 -0.228 0.000 0.773 14 P CB 0.250 31.919 31.700 -0.051 0.000 0.879 15 Y N 1.535 121.887 120.300 0.087 0.000 2.377 15 Y HA 0.393 4.943 4.550 0.000 0.000 0.339 15 Y C 0.892 176.866 175.900 0.123 0.000 1.011 15 Y CA -0.638 57.521 58.100 0.098 0.000 1.093 15 Y CB 1.762 40.275 38.460 0.088 0.000 1.201 15 Y HN 0.049 nan 8.280 nan 0.000 0.455 16 K N 2.029 122.610 120.400 0.301 0.000 2.213 16 K HA 0.413 4.733 4.320 0.000 0.000 0.270 16 K C -0.576 176.219 176.600 0.325 0.000 1.002 16 K CA -0.409 56.045 56.287 0.278 0.000 0.868 16 K CB 1.959 34.617 32.500 0.262 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 -1.246 173.429 174.700 -0.042 0.000 0.990 17 T CA -0.767 61.443 62.100 0.183 0.000 0.960 17 T CB 0.612 69.648 68.868 0.279 0.000 0.948 17 T HN 0.337 nan 8.240 nan 0.000 0.438 18 L N 7.058 128.157 121.223 -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 0.441 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 -0.500 61.707 62.300 -0.156 0.000 0.872 19 V CB 0.876 32.589 31.823 -0.182 0.000 1.002 19 V HN 0.811 nan 8.190 nan 0.000 0.464 20 N N 4.255 122.989 118.700 0.056 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 -0.218 0.000 1.005 20 N CA -0.461 52.572 53.050 -0.029 0.000 0.905 20 N CB 0.723 39.215 38.487 0.009 0.000 1.128 20 N HN 0.619 nan 8.380 nan 0.000 0.512 21 R N 3.573 123.795 120.500 -0.464 0.000 2.234 21 R HA 0.384 4.724 4.340 0.000 0.000 0.324 21 R C -2.353 173.761 176.300 -0.310 0.000 1.054 21 R CA -1.735 53.837 56.100 -0.879 0.000 0.912 21 R CB 0.578 29.990 30.300 -1.481 0.000 1.030 21 R HN 0.365 nan 8.270 nan 0.000 0.455 22 P HA 0.029 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 0.797 63.859 63.100 -0.062 0.000 0.762 22 P CB 0.828 32.506 31.700 -0.037 0.000 0.799 23 G N 1.297 110.052 108.800 -0.075 0.000 2.159 23 G HA2 -0.242 3.718 3.960 0.000 0.000 0.256 23 G HA3 -0.242 3.718 3.960 0.000 0.000 0.256 23 G C -0.446 174.192 174.900 -0.436 0.000 0.977 23 G CA -0.294 44.672 45.100 -0.222 0.000 0.652 23 G HN 0.476 nan 8.290 nan 0.000 0.531 24 Y N 0.019 120.237 120.300 -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 -0.429 57.613 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 3.555 119.339 115.700 0.140 0.000 2.552 25 S HA 0.162 4.632 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 -0.961 57.288 58.200 0.081 0.000 1.063 25 S CB 0.137 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 0.110 nan 4.420 nan 0.000 0.267 26 P C -0.627 176.680 177.300 0.010 0.000 1.200 26 P CA 0.117 63.232 63.100 0.025 0.000 0.772 26 P CB 0.351 32.050 31.700 -0.002 0.000 0.855 27 M N 2.907 122.500 119.600 -0.012 0.000 2.253 27 M HA 0.358 4.838 4.480 0.000 0.000 0.314 27 M C -1.544 174.698 176.300 -0.097 0.000 1.019 27 M CA -0.891 54.368 55.300 -0.068 0.000 0.932 27 M CB 1.438 33.967 32.600 -0.119 0.000 1.606 27 M HN -0.056 nan 8.290 nan 0.000 0.430 28 V N 6.555 126.428 119.914 -0.068 0.000 2.370 28 V HA 0.454 4.574 4.120 0.000 0.000 0.283 28 V C -0.428 175.663 176.094 -0.006 0.000 1.023 28 V CA -0.561 61.720 62.300 -0.032 0.000 0.857 28 V CB 1.380 33.235 31.823 0.052 0.000 0.985 28 V HN 0.782 nan 8.190 nan 0.000 0.443 29 L N 4.379 125.611 121.223 0.016 0.000 2.313 29 L HA 0.572 4.912 4.340 0.000 0.000 0.283 29 L C 0.109 177.049 176.870 0.117 0.000 1.013 29 L CA -0.326 54.557 54.840 0.071 0.000 0.816 29 L CB 1.984 44.096 42.059 0.089 0.000 1.236 29 L HN 0.642 nan 8.230 nan 0.000 0.419 30 E N 4.377 124.646 120.200 0.115 0.000 2.146 30 E HA 0.481 4.831 4.350 0.000 0.000 0.282 30 E C -1.208 175.473 176.600 0.134 0.000 0.989 30 E CA -0.514 55.959 56.400 0.121 0.000 0.799 30 E CB 1.041 30.789 29.700 0.080 0.000 1.088 30 E HN 0.502 nan 8.360 nan 0.000 0.397 31 M N 3.735 123.436 119.600 0.168 0.000 2.321 31 M HA 0.346 4.826 4.480 0.000 0.000 0.315 31 M C -0.715 175.685 176.300 0.168 0.000 1.052 31 M CA -0.541 54.862 55.300 0.172 0.000 0.936 31 M CB 2.167 34.895 32.600 0.213 0.000 1.639 31 M HN 0.418 nan 8.290 nan 0.000 0.433 32 E N 3.723 123.987 120.200 0.107 0.000 2.263 32 E HA 0.456 4.806 4.350 0.000 0.000 0.268 32 E C -1.896 174.744 176.600 0.067 0.000 0.884 32 E CA -0.537 55.907 56.400 0.073 0.000 0.766 32 E CB 1.883 31.592 29.700 0.015 0.000 1.196 32 E HN 0.680 nan 8.360 nan 0.000 0.416 33 L N 6.072 127.351 121.223 0.093 0.000 2.259 33 L HA 0.266 4.606 4.340 0.000 0.000 0.288 33 L C 1.438 178.335 176.870 0.045 0.000 1.051 33 L CA -0.226 54.654 54.840 0.067 0.000 0.824 33 L CB 0.673 42.787 42.059 0.092 0.000 1.206 33 L HN 0.655 nan 8.230 nan 0.000 0.429 34 L N 1.480 122.716 121.223 0.021 0.000 1.931 34 L HA -0.170 4.170 4.340 0.000 0.000 0.242 34 L C 1.375 178.259 176.870 0.024 0.000 1.081 34 L CA 1.411 56.260 54.840 0.014 0.000 0.868 34 L CB -0.004 42.055 42.059 0.000 0.000 0.912 34 L HN 0.811 nan 8.230 nan 0.000 0.427 35 S N -1.455 114.255 115.700 0.017 0.000 2.730 35 S HA 0.543 5.013 4.470 0.000 0.000 0.284 35 S C -0.605 174.011 174.600 0.027 0.000 1.153 35 S CA -0.872 57.342 58.200 0.023 0.000 0.995 35 S CB 1.932 65.141 63.200 0.015 0.000 1.058 35 S HN 0.135 nan 8.310 nan 0.000 0.552 36 V N 1.435 121.371 119.914 0.035 0.000 2.409 36 V HA 0.480 4.600 4.120 0.000 0.000 0.290 36 V C -0.517 175.604 176.094 0.045 0.000 1.017 36 V CA -0.512 61.814 62.300 0.042 0.000 0.841 36 V CB 1.251 33.108 31.823 0.056 0.000 1.003 36 V HN 1.042 nan 8.190 nan 0.000 0.426 37 T N 6.480 121.056 114.554 0.036 0.000 2.779 37 T HA 0.659 5.009 4.350 0.000 0.000 0.280 37 T C -0.341 174.387 174.700 0.046 0.000 0.987 37 T CA -0.295 61.828 62.100 0.038 0.000 0.966 37 T CB 1.192 70.071 68.868 0.018 0.000 0.933 37 T HN 0.385 nan 8.240 nan 0.000 0.442 38 L N 3.282 124.542 121.223 0.063 0.000 2.313 38 L HA 0.415 4.755 4.340 0.000 0.000 0.273 38 L C 0.448 177.357 176.870 0.066 0.000 1.028 38 L CA -0.410 54.467 54.840 0.062 0.000 0.871 38 L CB 0.882 42.973 42.059 0.054 0.000 1.242 38 L HN 0.599 nan 8.230 nan 0.000 0.434 39 E N 5.985 126.189 120.200 0.007 0.000 2.046 39 E HA 0.312 4.662 4.350 0.000 0.000 0.279 39 E C -2.347 174.182 176.600 -0.118 0.000 0.989 39 E CA -1.846 54.518 56.400 -0.061 0.000 0.798 39 E CB 1.283 30.951 29.700 -0.053 0.000 1.086 39 E HN 0.209 nan 8.360 nan 0.000 0.399 40 P HA 0.092 nan 4.420 nan 0.000 0.277 40 P C -0.687 176.434 177.300 -0.299 0.000 1.240 40 P CA -0.461 62.483 63.100 -0.261 0.000 0.798 40 P CB 0.987 32.463 31.700 -0.374 0.000 0.979 41 T N 2.793 117.168 114.554 -0.299 0.000 2.779 41 T HA 0.317 4.667 4.350 0.000 0.000 0.296 41 T C 0.365 174.753 174.700 -0.521 0.000 0.938 41 T CA -0.084 61.821 62.100 -0.326 0.000 1.119 41 T CB -0.286 68.465 68.868 -0.195 0.000 0.891 41 T HN 0.176 nan 8.240 nan 0.000 0.526 42 L N 2.571 123.578 121.223 -0.360 0.000 2.322 42 L HA 0.634 4.974 4.340 0.000 0.000 0.279 42 L C 0.526 177.362 176.870 -0.057 0.000 1.036 42 L CA -0.707 53.953 54.840 -0.300 0.000 0.807 42 L CB 1.703 43.452 42.059 -0.516 0.000 1.226 42 L HN 0.530 nan 8.230 nan 0.000 0.433 43 S N 3.001 118.775 115.700 0.123 0.000 2.774 43 S HA 0.383 4.853 4.470 0.000 0.000 0.297 43 S C -0.840 173.917 174.600 0.260 0.000 1.143 43 S CA -0.634 57.694 58.200 0.213 0.000 1.090 43 S CB 0.838 64.197 63.200 0.265 0.000 1.019 43 S HN 0.450 nan 8.310 nan 0.000 0.482 44 L N 5.072 126.430 121.223 0.225 0.000 2.500 44 L HA 0.347 4.687 4.340 0.000 0.000 0.272 44 L C 0.738 177.588 176.870 -0.033 0.000 1.149 44 L CA 0.768 55.602 54.840 -0.010 0.000 0.897 44 L CB 0.466 42.489 42.059 -0.061 0.000 1.178 44 L HN 0.640 nan 8.230 nan 0.000 0.473 45 D N 3.532 123.876 120.400 -0.093 0.000 2.144 45 D HA 0.052 4.692 4.640 0.000 0.000 0.207 45 D C -0.551 175.815 176.300 0.111 0.000 0.970 45 D CA 1.755 55.781 54.000 0.042 0.000 0.853 45 D CB 0.174 41.070 40.800 0.160 0.000 1.007 45 D HN 0.606 nan 8.370 nan 0.000 0.469 46 Y N -2.193 118.058 120.300 -0.082 0.000 2.750 46 Y HA 0.488 5.038 4.550 0.000 0.000 0.335 46 Y C -1.545 174.280 175.900 -0.125 0.000 1.252 46 Y CA -1.398 56.688 58.100 -0.024 0.000 1.064 46 Y CB 0.857 39.447 38.460 0.218 0.000 1.321 46 Y HN -0.348 nan 8.280 nan 0.000 0.451 47 I N 1.633 122.296 120.570 0.156 0.000 2.493 47 I HA 0.554 4.724 4.170 0.000 0.000 0.298 47 I C -0.350 175.837 176.117 0.116 0.000 0.998 47 I CA -0.475 60.862 61.300 0.062 0.000 1.137 47 I CB 1.771 39.761 38.000 -0.016 0.000 1.310 47 I HN 0.858 nan 8.210 nan 0.000 0.445 48 T N 4.996 119.539 114.554 -0.019 0.000 2.900 48 T HA 0.786 5.136 4.350 0.000 0.000 0.295 48 T C -0.635 173.838 174.700 -0.379 0.000 1.044 48 T CA -0.228 61.763 62.100 -0.181 0.000 0.995 48 T CB 1.026 69.668 68.868 -0.377 0.000 1.072 48 T HN 0.921 nan 8.240 nan 0.000 0.473 49 c N 1.734 120.051 118.600 -0.472 0.000 3.272 49 c HA 0.701 5.271 4.570 0.000 0.000 0.363 49 c C -0.353 173.542 174.090 -0.326 0.000 1.514 49 c CA -1.121 54.694 56.329 -0.857 0.000 1.185 49 c CB 0.737 42.980 42.510 -0.445 0.000 1.716 49 c HN 0.938 nan 8.230 nan 0.000 0.440 50 E N 0.625 120.743 120.200 -0.137 0.000 2.360 50 E HA 0.405 4.755 4.350 0.000 0.000 0.269 50 E C -0.736 175.850 176.600 -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 30.246 29.700 0.076 0.000 0.990 50 E HN 0.602 nan 8.360 nan 0.000 0.426 51 Y N 2.270 122.582 120.300 0.020 0.000 2.295 51 Y HA 0.416 4.966 4.550 0.000 0.000 0.331 51 Y C -0.410 175.478 175.900 -0.020 0.000 1.311 51 Y CA -1.010 57.080 58.100 -0.017 0.000 1.430 51 Y CB 0.602 39.043 38.460 -0.031 0.000 1.339 51 Y HN 0.246 nan 8.280 nan 0.000 0.552 52 K N 1.080 121.623 120.400 0.239 0.000 2.502 52 K HA 0.323 4.643 4.320 0.000 0.000 0.254 52 K C -1.374 175.242 176.600 0.026 0.000 0.947 52 K CA -0.584 55.761 56.287 0.096 0.000 0.834 52 K CB 1.244 33.757 32.500 0.022 0.000 1.112 52 K HN 0.903 nan 8.250 nan 0.000 0.427 53 T N 3.379 117.937 114.554 0.007 0.000 2.855 53 T HA 0.100 4.450 4.350 0.000 0.000 0.290 53 T C 0.006 174.595 174.700 -0.184 0.000 0.941 53 T CA -0.380 61.679 62.100 -0.068 0.000 1.030 53 T CB 0.221 69.009 68.868 -0.133 0.000 0.935 53 T HN 0.242 nan 8.240 nan 0.000 0.564 54 V N 6.258 125.991 119.914 -0.301 0.000 2.415 54 V HA 0.226 4.346 4.120 0.000 0.000 0.267 54 V C 0.270 176.226 176.094 -0.230 0.000 1.042 54 V CA -0.190 61.927 62.300 -0.305 0.000 1.000 54 V CB -0.377 31.170 31.823 -0.460 0.000 1.015 54 V HN 0.721 nan 8.190 nan 0.000 0.478 55 I N 8.334 128.824 120.570 -0.133 0.000 2.390 55 I HA 0.409 4.579 4.170 0.000 0.000 0.283 55 I C -1.615 174.491 176.117 -0.018 0.000 1.016 55 I CA -1.450 59.797 61.300 -0.089 0.000 1.151 55 I CB 1.416 39.342 38.000 -0.124 0.000 1.293 55 I HN 0.486 nan 8.210 nan 0.000 0.458 56 P HA 0.303 nan 4.420 nan 0.000 0.279 56 P C -0.289 177.037 177.300 0.044 0.000 1.282 56 P CA -0.557 62.568 63.100 0.041 0.000 0.788 56 P CB 0.544 32.283 31.700 0.065 0.000 1.139 57 S N 1.569 117.299 115.700 0.050 0.000 2.537 57 S HA 0.166 4.636 4.470 0.000 0.000 0.286 57 S C -1.836 172.808 174.600 0.074 0.000 1.299 57 S CA -0.458 57.772 58.200 0.051 0.000 1.067 57 S CB -0.753 62.476 63.200 0.049 0.000 0.864 57 S HN 0.404 nan 8.310 nan 0.000 0.494 58 P HA 0.041 nan 4.420 nan 0.000 0.271 58 P C -0.946 176.439 177.300 0.141 0.000 1.216 58 P CA -0.343 62.814 63.100 0.095 0.000 0.776 58 P CB 0.286 32.025 31.700 0.065 0.000 0.881 59 Y N 3.807 124.137 120.300 0.050 0.000 2.613 59 Y HA 0.203 4.753 4.550 0.000 0.000 0.354 59 Y C -0.357 175.592 175.900 0.082 0.000 1.063 59 Y CA -0.599 57.538 58.100 0.062 0.000 1.384 59 Y CB -0.181 38.313 38.460 0.056 0.000 1.199 59 Y HN 0.027 nan 8.280 nan 0.000 0.517 60 V N 7.730 127.534 119.914 -0.185 0.000 2.356 60 V HA 0.108 4.228 4.120 0.000 0.000 0.258 60 V C 0.235 176.124 176.094 -0.342 0.000 1.065 60 V CA -0.633 61.574 62.300 -0.154 0.000 0.935 60 V CB 0.246 32.088 31.823 0.032 0.000 1.061 60 V HN 0.560 nan 8.190 nan 0.000 0.484 61 K N 4.560 124.652 120.400 -0.514 0.000 2.250 61 K HA 0.285 4.605 4.320 0.000 0.000 0.285 61 K C -0.420 176.081 176.600 -0.166 0.000 1.097 61 K CA -0.495 55.521 56.287 -0.451 0.000 0.913 61 K CB 0.130 32.393 32.500 -0.395 0.000 1.179 61 K HN 0.726 nan 8.250 nan 0.000 0.462 62 c N 3.184 121.707 118.600 -0.127 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 55.590 56.329 -0.087 0.000 1.874 62 c CB -0.973 41.439 42.510 -0.164 0.000 2.596 62 c HN 1.086 nan 8.230 nan 0.000 0.590 63 c N 2.600 121.202 118.600 0.003 0.000 4.326 63 c HA -0.067 4.503 4.570 0.000 0.000 0.284 63 c C 0.994 175.099 174.090 0.024 0.000 1.419 63 c CA 0.894 57.243 56.329 0.035 0.000 1.920 63 c CB -2.622 39.939 42.510 0.085 0.000 1.306 63 c HN 1.299 nan 8.230 nan 0.000 0.786 64 G N -0.814 107.991 108.800 0.009 0.000 2.708 64 G HA2 0.753 4.713 3.960 0.000 0.000 0.289 64 G HA3 0.753 4.713 3.960 0.000 0.000 0.289 64 G C -0.607 174.302 174.900 0.015 0.000 1.416 64 G CA 0.457 45.568 45.100 0.018 0.000 0.829 64 G HN 0.812 nan 8.290 nan 0.000 0.480 65 T N -1.508 113.066 114.554 0.032 0.000 2.756 65 T HA 0.711 5.061 4.350 0.000 0.000 0.290 65 T C 0.378 175.119 174.700 0.068 0.000 0.985 65 T CA 0.031 62.153 62.100 0.036 0.000 0.955 65 T CB 1.330 70.215 68.868 0.028 0.000 0.930 65 T HN 1.244 nan 8.240 nan 0.000 0.451 66 A N 3.348 126.219 122.820 0.085 0.000 2.351 66 A HA 0.563 4.883 4.320 0.000 0.000 0.257 66 A C 0.203 177.849 177.584 0.104 0.000 1.087 66 A CA -0.692 51.450 52.037 0.175 0.000 0.798 66 A CB 0.240 19.383 19.000 0.239 0.000 1.033 66 A HN 0.906 nan 8.150 nan 0.000 0.488 67 E N 0.264 120.525 120.200 0.102 0.000 2.199 67 E HA 0.336 4.686 4.350 0.000 0.000 0.265 67 E C -1.432 175.193 176.600 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 3.789 122.405 118.600 0.026 0.000 2.499 68 c HA 0.203 4.773 4.570 0.000 0.000 0.386 68 c C 0.163 174.281 174.090 0.046 0.000 1.293 68 c CA -0.476 55.878 56.329 0.040 0.000 1.884 68 c CB -0.854 41.663 42.510 0.012 0.000 2.509 68 c HN 0.624 nan 8.230 nan 0.000 0.566 69 K N 1.949 122.388 120.400 0.064 0.000 2.221 69 K HA 0.457 4.777 4.320 0.000 0.000 0.258 69 K C -0.974 175.646 176.600 0.032 0.000 0.944 69 K CA -0.477 55.824 56.287 0.023 0.000 0.823 69 K CB 1.417 33.904 32.500 -0.021 0.000 1.113 69 K HN 0.540 nan 8.250 nan 0.000 0.431 70 D N 2.606 123.001 120.400 -0.009 0.000 2.342 70 D HA 0.010 4.650 4.640 0.000 0.000 0.260 70 D C -0.765 175.411 176.300 -0.206 0.000 1.278 70 D CA 0.064 54.042 54.000 -0.038 0.000 0.910 70 D CB 0.541 41.328 40.800 -0.021 0.000 1.079 70 D HN 0.240 nan 8.370 nan 0.000 0.496 71 K N 3.201 123.288 120.400 -0.521 0.000 2.185 71 K HA 0.175 4.495 4.320 0.000 0.000 0.269 71 K C -0.291 175.990 176.600 -0.532 0.000 0.987 71 K CA -0.856 54.998 56.287 -0.722 0.000 0.865 71 K CB 1.261 32.980 32.500 -1.301 0.000 1.090 71 K HN 0.344 nan 8.250 nan 0.000 0.450 72 N N 4.127 122.634 118.700 -0.322 0.000 2.819 72 N HA 0.120 4.860 4.740 0.000 0.000 0.284 72 N C -1.289 174.091 175.510 -0.217 0.000 1.196 72 N CA 0.134 53.060 53.050 -0.206 0.000 1.114 72 N CB -0.267 38.138 38.487 -0.136 0.000 1.437 72 N HN 0.389 nan 8.380 nan 0.000 0.518 73 L N 2.094 123.189 121.223 -0.214 0.000 2.371 73 L HA 0.615 4.955 4.340 0.000 0.000 0.262 73 L C -2.225 174.602 176.870 -0.072 0.000 1.006 73 L CA -2.371 52.364 54.840 -0.176 0.000 0.818 73 L CB 2.375 44.267 42.059 -0.278 0.000 1.354 73 L HN 0.244 nan 8.230 nan 0.000 0.415 74 P HA 0.117 nan 4.420 nan 0.000 0.271 74 P C -0.708 176.522 177.300 -0.117 0.000 1.226 74 P CA 0.112 63.119 63.100 -0.154 0.000 0.765 74 P CB 0.395 31.973 31.700 -0.204 0.000 0.835 75 D N 0.450 120.754 120.400 -0.160 0.000 2.772 75 D HA -0.249 4.391 4.640 0.000 0.000 0.233 75 D C -0.435 175.837 176.300 -0.047 0.000 1.143 75 D CA 0.730 54.641 54.000 -0.148 0.000 0.700 75 D CB -1.548 39.081 40.800 -0.284 0.000 1.076 75 D HN 0.438 nan 8.370 nan 0.000 0.430 76 Y N 0.865 121.114 120.300 -0.085 0.000 2.650 76 Y HA 0.213 4.763 4.550 0.000 0.000 0.331 76 Y C 0.181 176.054 175.900 -0.046 0.000 1.165 76 Y CA 0.316 58.389 58.100 -0.046 0.000 1.473 76 Y CB 0.545 38.967 38.460 -0.063 0.000 1.224 76 Y HN -0.130 nan 8.280 nan 0.000 0.533 77 S N 5.539 120.841 115.700 -0.663 0.000 2.532 77 S HA 0.559 5.029 4.470 0.000 0.000 0.299 77 S C -1.431 172.780 174.600 -0.649 0.000 1.105 77 S CA -0.736 57.174 58.200 -0.483 0.000 1.018 77 S CB 1.315 64.368 63.200 -0.246 0.000 1.021 77 S HN 0.766 nan 8.310 nan 0.000 0.483 78 c N 3.559 121.907 118.600 -0.420 0.000 2.608 78 c HA 0.783 5.353 4.570 0.000 0.000 0.325 78 c C -1.132 172.841 174.090 -0.195 0.000 1.147 78 c CA -0.482 55.679 56.329 -0.280 0.000 1.359 78 c CB 0.742 43.152 42.510 -0.166 0.000 1.912 78 c HN 1.018 nan 8.230 nan 0.000 0.466 79 K N 4.207 124.469 120.400 -0.229 0.000 2.535 79 K HA 0.658 4.978 4.320 0.000 0.000 0.251 79 K C -1.643 174.599 176.600 -0.598 0.000 0.942 79 K CA -0.464 55.561 56.287 -0.437 0.000 0.798 79 K CB 1.999 34.170 32.500 -0.550 0.000 1.267 79 K HN 0.505 nan 8.250 nan 0.000 0.434 80 V N 5.155 124.753 119.914 -0.526 0.000 2.350 80 V HA 0.435 4.555 4.120 0.000 0.000 0.276 80 V C -0.854 174.965 176.094 -0.458 0.000 1.028 80 V CA -0.564 61.524 62.300 -0.354 0.000 0.860 80 V CB 0.444 32.190 31.823 -0.129 0.000 0.990 80 V HN 0.531 nan 8.190 nan 0.000 0.453 81 F N 3.025 122.981 119.950 0.011 0.000 2.415 81 F HA 0.538 5.065 4.527 0.000 0.000 0.348 81 F C 0.994 176.802 175.800 0.013 0.000 1.119 81 F CA -0.624 57.382 58.000 0.010 0.000 1.069 81 F CB 1.519 40.523 39.000 0.007 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 0.163 0.000 2.918 82 T HA 0.563 4.913 4.350 0.000 0.000 0.283 82 T C 0.829 175.590 174.700 0.102 0.000 1.001 82 T CA -0.272 61.888 62.100 0.100 0.000 1.041 82 T CB 1.467 70.371 68.868 0.060 0.000 1.028 82 T HN 1.252 nan 8.240 nan 0.000 0.511 83 G N 0.498 109.344 108.800 0.076 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 0.089 0.000 1.060 83 G CA -0.058 45.083 45.100 0.068 0.000 0.833 83 G HN 1.045 nan 8.290 nan 0.000 0.498 84 V N 0.008 119.983 119.914 0.102 0.000 2.465 84 V HA 0.561 4.681 4.120 0.000 0.000 0.279 84 V C 0.011 176.191 176.094 0.143 0.000 1.045 84 V CA -0.504 61.862 62.300 0.110 0.000 0.938 84 V CB 1.618 33.498 31.823 0.095 0.000 0.986 84 V HN 0.366 nan 8.190 nan 0.000 0.467 85 Y N 7.313 127.604 120.300 -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 -0.118 0.000 1.063 85 Y CA -2.449 55.598 58.100 -0.088 0.000 1.205 85 Y CB 1.379 39.784 38.460 -0.092 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 -1.157 175.939 177.300 -0.339 0.000 1.249 86 P CA 0.031 63.044 63.100 -0.145 0.000 0.810 86 P CB 1.436 33.105 31.700 -0.052 0.000 1.008 87 F N 0.571 120.478 119.950 -0.072 0.000 2.522 87 F HA 0.530 5.057 4.527 0.000 0.000 0.324 87 F C 0.921 176.697 175.800 -0.040 0.000 1.077 87 F CA -0.667 57.294 58.000 -0.065 0.000 0.944 87 F CB 1.862 40.847 39.000 -0.025 0.000 1.175 87 F HN 0.096 nan 8.300 nan 0.000 0.468 88 M N 1.737 121.425 119.600 0.146 0.000 2.861 88 M HA 0.195 4.675 4.480 0.000 0.000 0.294 88 M C 0.771 177.120 176.300 0.081 0.000 1.185 88 M CA -0.705 54.644 55.300 0.081 0.000 0.809 88 M CB 1.452 34.052 32.600 0.001 0.000 1.722 88 M HN 0.824 nan 8.290 nan 0.000 0.496 89 W N -0.191 121.153 121.300 0.074 0.000 2.342 89 W HA -0.004 4.656 4.660 0.000 0.000 0.297 89 W C 0.667 177.228 176.519 0.070 0.000 1.213 89 W CA 1.457 58.836 57.345 0.057 0.000 1.251 89 W CB -1.094 28.387 29.460 0.036 0.000 1.136 89 W HN 0.681 nan 8.180 nan 0.000 0.526 90 G N 0.976 109.232 108.800 -0.907 0.000 3.814 90 G HA2 0.429 4.389 3.960 0.000 0.000 0.293 90 G HA3 0.429 4.389 3.960 0.000 0.000 0.293 90 G C 0.532 175.230 174.900 -0.337 0.000 1.243 90 G CA 0.285 44.899 45.100 -0.810 0.000 1.053 90 G HN 0.677 nan 8.290 nan 0.000 0.562 91 G N -0.652 108.094 108.800 -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 0.189 175.151 174.900 0.103 0.000 1.283 91 G CA -0.319 44.851 45.100 0.115 0.000 0.960 91 G HN 1.354 nan 8.290 nan 0.000 0.528 92 A N -0.942 121.816 122.820 -0.104 0.000 2.477 92 A HA 0.534 4.854 4.320 0.000 0.000 0.246 92 A C 0.729 178.118 177.584 -0.324 0.000 1.078 92 A CA 1.150 52.829 52.037 -0.596 0.000 0.770 92 A CB 0.360 18.828 19.000 -0.887 0.000 1.011 92 A HN 1.878 nan 8.150 nan 0.000 0.494 93 Y N 1.650 121.686 120.300 -0.441 0.000 2.337 93 Y HA 0.047 4.597 4.550 0.000 0.000 0.293 93 Y C 0.795 176.554 175.900 -0.235 0.000 1.123 93 Y CA 0.342 58.280 58.100 -0.269 0.000 1.201 93 Y CB 0.014 38.350 38.460 -0.207 0.000 1.011 93 Y HN 0.571 nan 8.280 nan 0.000 0.545 94 c N 0.717 119.084 118.600 -0.388 0.000 2.391 94 c HA 0.190 4.760 4.570 0.000 0.000 0.339 94 c C 1.521 175.507 174.090 -0.174 0.000 1.205 94 c CA -1.105 55.037 56.329 -0.311 0.000 1.937 94 c CB 0.085 42.461 42.510 -0.223 0.000 2.341 94 c HN 0.584 nan 8.230 nan 0.000 0.516 95 F N 1.549 121.385 119.950 -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 -0.019 0.000 1.090 95 F CA 0.604 58.544 58.000 -0.101 0.000 1.323 95 F CB -0.168 38.774 39.000 -0.096 0.000 1.028 95 F HN 0.490 nan 8.300 nan 0.000 0.492 96 c N 2.640 121.147 118.600 -0.155 0.000 2.605 96 c HA 0.086 4.656 4.570 0.000 0.000 0.404 96 c C 1.689 175.782 174.090 0.005 0.000 1.284 96 c CA -0.723 55.494 56.329 -0.186 0.000 2.199 96 c CB 0.548 43.034 42.510 -0.040 0.000 2.647 96 c HN 0.504 nan 8.230 nan 0.000 0.604 97 D N 0.702 121.063 120.400 -0.065 0.000 2.149 97 D HA 0.054 4.694 4.640 0.000 0.000 0.206 97 D C 0.912 177.185 176.300 -0.045 0.000 0.967 97 D CA 1.193 55.126 54.000 -0.110 0.000 0.848 97 D CB 0.161 40.817 40.800 -0.240 0.000 0.998 97 D HN 0.700 nan 8.370 nan 0.000 0.474 98 A N -0.019 122.776 122.820 -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 -0.011 0.000 0.886 98 A CB 1.114 20.096 19.000 -0.031 0.000 1.350 98 A HN 0.120 nan 8.150 nan 0.000 0.479 99 E N -0.869 119.341 120.200 0.017 0.000 2.971 99 E HA -0.156 4.194 4.350 0.000 0.000 0.278 99 E C -0.646 175.968 176.600 0.023 0.000 1.009 99 E CA 0.732 57.144 56.400 0.020 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 1.113 119.833 118.700 0.033 0.000 2.400 100 N HA 0.261 5.001 4.740 0.000 0.000 0.288 100 N C -0.162 175.367 175.510 0.031 0.000 1.024 100 N CA 0.048 53.111 53.050 0.022 0.000 0.894 100 N CB 1.727 40.230 38.487 0.026 0.000 1.173 100 N HN 0.114 nan 8.380 nan 0.000 0.487 101 T N -1.536 113.022 114.554 0.007 0.000 2.887 101 T HA 0.377 4.727 4.350 0.000 0.000 0.288 101 T C -0.447 174.261 174.700 0.013 0.000 1.021 101 T CA -0.905 61.212 62.100 0.028 0.000 1.000 101 T CB 2.386 71.266 68.868 0.020 0.000 1.034 101 T HN 0.369 nan 8.240 nan 0.000 0.467 102 Q N 1.897 121.752 119.800 0.093 0.000 2.333 102 Q HA 0.519 4.859 4.340 0.000 0.000 0.268 102 Q C -1.543 174.552 176.000 0.158 0.000 1.007 102 Q CA -0.899 54.973 55.803 0.115 0.000 0.810 102 Q CB 1.638 30.472 28.738 0.160 0.000 1.264 102 Q HN 0.797 nan 8.270 nan 0.000 0.452 103 L N 3.284 124.585 121.223 0.130 0.000 2.255 103 L HA 0.407 4.747 4.340 0.000 0.000 0.289 103 L C -0.941 176.015 176.870 0.144 0.000 1.046 103 L CA 0.013 54.933 54.840 0.133 0.000 0.816 103 L CB 1.314 43.514 42.059 0.235 0.000 1.197 103 L HN 0.519 nan 8.230 nan 0.000 0.427 104 S N 4.368 120.142 115.700 0.124 0.000 2.457 104 S HA 0.406 4.876 4.470 0.000 0.000 0.289 104 S C -0.524 174.086 174.600 0.018 0.000 1.163 104 S CA -0.513 57.763 58.200 0.126 0.000 1.078 104 S CB 0.958 64.325 63.200 0.278 0.000 0.987 104 S HN 0.628 nan 8.310 nan 0.000 0.482 105 E N 1.228 121.430 120.200 0.002 0.000 2.238 105 E HA 0.739 5.089 4.350 0.000 0.000 0.267 105 E C -1.027 175.522 176.600 -0.084 0.000 0.887 105 E CA -0.689 55.675 56.400 -0.060 0.000 0.769 105 E CB 1.878 31.610 29.700 0.053 0.000 1.187 105 E HN 0.682 nan 8.360 nan 0.000 0.416 106 A N 3.167 125.882 122.820 -0.175 0.000 2.594 106 A HA 0.525 4.845 4.320 0.000 0.000 0.296 106 A C -1.604 175.934 177.584 -0.077 0.000 1.061 106 A CA -0.797 51.150 52.037 -0.150 0.000 0.689 106 A CB 1.432 20.291 19.000 -0.235 0.000 1.280 106 A HN 0.751 nan 8.150 nan 0.000 0.406 107 H N -0.612 118.408 119.070 -0.082 0.000 3.037 107 H HA 0.608 5.164 4.556 0.000 0.000 0.355 107 H C -1.846 173.450 175.328 -0.054 0.000 1.263 107 H CA -0.719 55.309 56.048 -0.033 0.000 1.129 107 H CB 1.405 31.229 29.762 0.104 0.000 1.861 107 H HN 0.463 nan 8.280 nan 0.000 0.546 108 V N 2.598 122.463 119.914 -0.082 0.000 2.993 108 V HA 0.012 4.132 4.120 0.000 0.000 0.377 108 V C 0.886 177.002 176.094 0.037 0.000 1.318 108 V CA 0.170 62.395 62.300 -0.124 0.000 1.312 108 V CB -1.161 30.148 31.823 -0.855 0.000 1.342 108 V HN 0.835 nan 8.190 nan 0.000 0.544 109 E N 0.692 121.006 120.200 0.190 0.000 2.770 109 E HA -0.219 4.131 4.350 0.000 0.000 0.290 109 E C -0.088 176.561 176.600 0.081 0.000 1.195 109 E CA 0.427 56.893 56.400 0.110 0.000 1.123 109 E CB 0.332 30.108 29.700 0.127 0.000 1.152 109 E HN 0.404 nan 8.360 nan 0.000 0.473 110 K N 0.572 120.999 120.400 0.045 0.000 2.382 110 K HA 0.050 4.370 4.320 0.000 0.000 0.275 110 K C 0.173 176.788 176.600 0.024 0.000 1.009 110 K CA -0.043 56.258 56.287 0.023 0.000 0.970 110 K CB 1.100 33.594 32.500 -0.010 0.000 0.934 110 K HN 0.438 nan 8.250 nan 0.000 0.479 111 S N 1.572 117.281 115.700 0.016 0.000 2.600 111 S HA -0.001 4.469 4.470 0.000 0.000 0.265 111 S C 0.819 175.423 174.600 0.006 0.000 1.325 111 S CA -0.347 57.859 58.200 0.011 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 1.143 121.350 120.200 0.012 0.000 2.265 112 E HA -0.092 4.258 4.350 0.000 0.000 0.196 112 E C 2.065 178.678 176.600 0.022 0.000 0.996 112 E CA 1.419 57.828 56.400 0.014 0.000 0.832 112 E CB -0.202 29.509 29.700 0.018 0.000 0.756 112 E HN 0.683 nan 8.360 nan 0.000 0.491 113 S N -0.531 115.189 115.700 0.033 0.000 2.481 113 S HA -0.115 4.355 4.470 0.000 0.000 0.231 113 S C 1.974 176.612 174.600 0.064 0.000 0.996 113 S CA 0.528 58.766 58.200 0.063 0.000 0.942 113 S CB -0.595 62.656 63.200 0.084 0.000 0.768 113 S HN 0.349 nan 8.310 nan 0.000 0.520 114 c N 1.971 120.576 118.600 0.008 0.000 2.403 114 c HA -0.004 4.566 4.570 0.000 0.000 0.282 114 c C 2.641 176.690 174.090 -0.067 0.000 1.297 114 c CA 0.920 57.225 56.329 -0.040 0.000 1.785 114 c CB -1.104 41.354 42.510 -0.086 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 -0.039 0.000 2.243 115 K HA -0.041 4.279 4.320 0.000 0.000 0.201 115 K C 1.881 178.559 176.600 0.130 0.000 1.051 115 K CA 1.291 57.541 56.287 -0.063 0.000 0.970 115 K CB -0.053 32.425 32.500 -0.036 0.000 0.755 115 K HN 0.489 nan 8.250 nan 0.000 0.465 116 T N 0.309 114.980 114.554 0.196 0.000 3.044 116 T HA 0.064 4.414 4.350 0.000 0.000 0.237 116 T C 0.254 175.148 174.700 0.323 0.000 1.001 116 T CA 0.501 62.742 62.100 0.235 0.000 1.160 116 T CB 0.300 69.256 68.868 0.147 0.000 0.889 116 T HN -0.033 nan 8.240 nan 0.000 0.442 117 E N 1.861 122.256 120.200 0.325 0.000 2.063 117 E HA 0.487 4.837 4.350 0.000 0.000 0.265 117 E C -1.175 175.616 176.600 0.317 0.000 0.919 117 E CA -0.407 56.235 56.400 0.404 0.000 0.756 117 E CB 0.679 30.643 29.700 0.439 0.000 1.120 117 E HN 0.517 nan 8.360 nan 0.000 0.414 118 F N -0.087 119.968 119.950 0.174 0.000 2.668 118 F HA 0.799 5.326 4.527 0.000 0.000 0.309 118 F C -1.522 174.465 175.800 0.312 0.000 1.117 118 F CA -1.317 56.624 58.000 -0.099 0.000 0.951 118 F CB 1.089 40.017 39.000 -0.120 0.000 1.323 118 F HN 0.201 nan 8.300 nan 0.000 0.451 119 A N 1.472 124.460 122.820 0.281 0.000 2.350 119 A HA 0.800 5.120 4.320 0.000 0.000 0.324 119 A C -1.117 176.560 177.584 0.154 0.000 1.118 119 A CA -0.783 51.452 52.037 0.329 0.000 0.783 119 A CB 1.255 20.497 19.000 0.403 0.000 1.236 119 A HN 0.785 nan 8.150 nan 0.000 0.457 120 S N 0.898 116.637 115.700 0.065 0.000 2.449 120 S HA 0.634 5.104 4.470 0.000 0.000 0.310 120 S C -0.028 174.313 174.600 -0.431 0.000 1.096 120 S CA -0.285 57.797 58.200 -0.197 0.000 1.095 120 S CB 1.574 64.629 63.200 -0.241 0.000 1.007 120 S HN 1.256 nan 8.310 nan 0.000 0.474 121 A N 3.448 125.802 122.820 -0.776 0.000 2.260 121 A HA 0.663 4.983 4.320 0.000 0.000 0.312 121 A C -1.157 175.924 177.584 -0.839 0.000 1.321 121 A CA -0.342 51.021 52.037 -1.123 0.000 0.928 121 A CB -0.178 17.519 19.000 -2.171 0.000 1.158 121 A HN 0.733 nan 8.150 nan 0.000 0.542 122 Y N 0.811 120.974 120.300 -0.228 0.000 2.487 122 Y HA 0.522 5.072 4.550 0.000 0.000 0.337 122 Y C 0.775 176.771 175.900 0.160 0.000 1.076 122 Y CA -0.653 57.432 58.100 -0.025 0.000 1.115 122 Y CB 1.728 40.154 38.460 -0.056 0.000 1.235 122 Y HN 0.587 nan 8.280 nan 0.000 0.468 123 R N 1.822 122.517 120.500 0.324 0.000 2.215 123 R HA 0.649 4.989 4.340 0.000 0.000 0.337 123 R C -0.841 175.529 176.300 0.116 0.000 1.010 123 R CA -0.629 55.633 56.100 0.269 0.000 0.871 123 R CB 0.801 31.280 30.300 0.299 0.000 1.134 123 R HN 0.723 nan 8.270 nan 0.000 0.477 124 A N 4.782 127.626 122.820 0.040 0.000 2.289 124 A HA 0.366 4.686 4.320 0.000 0.000 0.298 124 A C -0.546 176.994 177.584 -0.074 0.000 1.208 124 A CA -0.445 51.495 52.037 -0.162 0.000 0.845 124 A CB 0.366 19.275 19.000 -0.153 0.000 1.125 124 A HN 0.869 nan 8.150 nan 0.000 0.517 125 H N -0.379 118.669 119.070 -0.037 0.000 3.038 125 H HA 0.480 5.036 4.556 0.000 0.000 0.362 125 H C -0.720 174.589 175.328 -0.032 0.000 1.167 125 H CA -0.272 55.763 56.048 -0.022 0.000 1.197 125 H CB 0.296 30.055 29.762 -0.006 0.000 1.840 125 H HN 0.626 nan 8.280 nan 0.000 0.540 126 T N 0.772 115.384 114.554 0.097 0.000 2.413 126 T HA -0.108 4.242 4.350 0.000 0.000 0.516 126 T C 0.485 175.183 174.700 -0.003 0.000 0.823 126 T CA 0.808 62.939 62.100 0.051 0.000 2.731 126 T CB -1.531 67.382 68.868 0.074 0.000 1.694 126 T HN 0.967 nan 8.240 nan 0.000 0.469 127 A N 3.034 125.844 122.820 -0.017 0.000 2.450 127 A HA 0.566 4.886 4.320 0.000 0.000 0.255 127 A C 0.815 178.402 177.584 0.004 0.000 1.096 127 A CA -0.055 51.965 52.037 -0.028 0.000 0.778 127 A CB 0.624 19.605 19.000 -0.031 0.000 1.031 127 A HN 0.893 nan 8.150 nan 0.000 0.494 128 S N 1.787 117.490 115.700 0.006 0.000 2.430 128 S HA 0.530 5.000 4.470 0.000 0.000 0.289 128 S C 0.247 174.881 174.600 0.057 0.000 1.143 128 S CA -0.098 58.129 58.200 0.045 0.000 1.067 128 S CB 0.013 63.248 63.200 0.059 0.000 0.964 128 S HN 1.302 nan 8.310 nan 0.000 0.485 129 A N 4.408 127.271 122.820 0.072 0.000 2.320 129 A HA 0.664 4.984 4.320 0.000 0.000 0.287 129 A C 0.222 177.844 177.584 0.062 0.000 1.181 129 A CA -0.548 51.529 52.037 0.066 0.000 0.831 129 A CB 0.337 19.379 19.000 0.070 0.000 1.102 129 A HN 1.037 nan 8.150 nan 0.000 0.513 130 S N 0.690 116.411 115.700 0.034 0.000 2.548 130 S HA 0.897 5.367 4.470 0.000 0.000 0.286 130 S C -0.665 173.934 174.600 -0.001 0.000 1.098 130 S CA -0.120 58.077 58.200 -0.004 0.000 0.930 130 S CB 1.892 65.067 63.200 -0.042 0.000 1.070 130 S HN 2.256 nan 8.310 nan 0.000 0.480 131 A N 1.895 124.707 122.820 -0.014 0.000 2.518 131 A HA 0.623 4.943 4.320 0.000 0.000 0.295 131 A C -0.531 177.042 177.584 -0.019 0.000 1.052 131 A CA -0.936 51.099 52.037 -0.003 0.000 0.824 131 A CB 0.728 19.741 19.000 0.022 0.000 1.325 131 A HN 0.793 nan 8.150 nan 0.000 0.394 132 K N -0.190 120.196 120.400 -0.023 0.000 2.323 132 K HA 0.292 4.612 4.320 0.000 0.000 0.259 132 K C -0.647 175.931 176.600 -0.036 0.000 0.993 132 K CA 0.521 56.785 56.287 -0.038 0.000 0.866 132 K CB 0.132 32.614 32.500 -0.030 0.000 0.997 132 K HN 0.530 nan 8.250 nan 0.000 0.524 133 L N 0.862 122.047 121.223 -0.063 0.000 2.580 133 L HA 0.295 4.635 4.340 0.000 0.000 0.266 133 L C -1.407 175.406 176.870 -0.094 0.000 0.955 133 L CA -0.015 54.781 54.840 -0.074 0.000 0.886 133 L CB 1.701 43.685 42.059 -0.125 0.000 1.263 133 L HN 0.557 nan 8.230 nan 0.000 0.406 134 R N 4.211 124.683 120.500 -0.046 0.000 2.393 134 R HA 0.840 5.180 4.340 0.000 0.000 0.315 134 R C -1.817 174.480 176.300 -0.006 0.000 0.952 134 R CA -0.505 55.573 56.100 -0.037 0.000 0.842 134 R CB 1.577 31.869 30.300 -0.012 0.000 1.163 134 R HN 0.449 nan 8.270 nan 0.000 0.450 135 V N 6.244 126.152 119.914 -0.010 0.000 2.444 135 V HA 0.289 4.409 4.120 0.000 0.000 0.294 135 V C 0.158 176.316 176.094 0.107 0.000 1.022 135 V CA -0.846 61.497 62.300 0.071 0.000 0.850 135 V CB 1.744 33.630 31.823 0.106 0.000 0.992 135 V HN 0.735 nan 8.190 nan 0.000 0.426 136 L N 5.636 126.927 121.223 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 -0.110 41.983 42.059 0.057 0.000 1.283 136 L HN 0.744 nan 8.230 nan 0.000 0.442 137 Y N 4.168 124.479 120.300 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 0.804 39.297 38.460 0.056 0.000 1.151 137 Y HN 0.610 nan 8.280 nan 0.000 0.470 138 Q N 4.400 123.960 119.800 -0.400 0.000 2.468 138 Q HA -0.237 4.103 4.340 0.000 0.000 0.289 138 Q C 1.012 176.929 176.000 -0.139 0.000 1.299 138 Q CA 1.023 56.627 55.803 -0.330 0.000 0.838 138 Q CB -1.630 26.858 28.738 -0.415 0.000 1.195 138 Q HN 1.349 nan 8.270 nan 0.000 0.456 139 G N -0.806 107.940 108.800 -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 -0.018 0.000 0.977 139 G CA 0.371 45.443 45.100 -0.047 0.000 0.659 139 G HN 0.433 nan 8.290 nan 0.000 0.533 140 N N 0.125 118.827 118.700 0.003 0.000 2.240 140 N HA 0.318 5.058 4.740 0.000 0.000 0.302 140 N C -1.170 174.372 175.510 0.053 0.000 1.106 140 N CA -0.785 52.280 53.050 0.026 0.000 0.778 140 N CB 1.068 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 1.669 120.390 118.700 0.035 0.000 2.422 141 N HA 0.323 5.063 4.740 0.000 0.000 0.264 141 N C -0.255 175.269 175.510 0.023 0.000 1.063 141 N CA -0.171 52.897 53.050 0.031 0.000 0.959 141 N CB 1.075 39.569 38.487 0.012 0.000 1.087 141 N HN 0.507 nan 8.380 nan 0.000 0.483 142 I N -1.227 119.354 120.570 0.019 0.000 2.441 142 I HA 0.507 4.677 4.170 0.000 0.000 0.295 142 I C -0.205 175.853 176.117 -0.100 0.000 0.994 142 I CA -0.623 60.660 61.300 -0.029 0.000 1.144 142 I CB 1.902 39.890 38.000 -0.020 0.000 1.314 142 I HN 0.043 nan 8.210 nan 0.000 0.445 143 T N 5.474 119.959 114.554 -0.115 0.000 2.771 143 T HA 0.532 4.882 4.350 0.000 0.000 0.281 143 T C -0.258 174.316 174.700 -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 70.298 68.868 -0.087 0.000 0.930 143 T HN 0.430 nan 8.240 nan 0.000 0.447 144 V N 4.104 123.846 119.914 -0.286 0.000 2.409 144 V HA 0.432 4.552 4.120 0.000 0.000 0.291 144 V C 0.120 176.086 176.094 -0.213 0.000 1.020 144 V CA -0.762 61.330 62.300 -0.347 0.000 0.848 144 V CB 1.742 33.137 31.823 -0.714 0.000 0.990 144 V HN 0.955 nan 8.190 nan 0.000 0.430 145 T N 4.711 119.174 114.554 -0.151 0.000 2.788 145 T HA 0.779 5.129 4.350 0.000 0.000 0.296 145 T C -0.042 174.612 174.700 -0.078 0.000 1.009 145 T CA -0.238 61.794 62.100 -0.113 0.000 0.949 145 T CB 1.282 70.090 68.868 -0.100 0.000 0.946 145 T HN 0.941 nan 8.240 nan 0.000 0.453 146 A N 2.857 125.643 122.820 -0.057 0.000 2.539 146 A HA 0.741 5.061 4.320 0.000 0.000 0.296 146 A C -1.575 176.048 177.584 0.065 0.000 1.073 146 A CA -0.896 51.200 52.037 0.097 0.000 0.700 146 A CB 1.001 20.040 19.000 0.065 0.000 1.296 146 A HN 0.694 nan 8.150 nan 0.000 0.405 147 Y N 0.789 121.265 120.300 0.293 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 0.875 59.035 58.100 0.101 0.000 1.358 147 Y CB 1.081 39.525 38.460 -0.026 0.000 1.213 147 Y HN 0.738 nan 8.280 nan 0.000 0.525 148 A N 3.374 126.312 122.820 0.197 0.000 2.958 148 A HA 0.023 4.343 4.320 0.000 0.000 0.247 148 A C 0.946 178.602 177.584 0.120 0.000 1.679 148 A CA 0.219 52.335 52.037 0.131 0.000 1.345 148 A CB -1.490 17.564 19.000 0.089 0.000 1.013 148 A HN 1.007 nan 8.150 nan 0.000 0.641 149 N N -1.272 117.510 118.700 0.137 0.000 2.227 149 N HA 0.318 5.058 4.740 0.000 0.000 0.196 149 N C 1.043 176.598 175.510 0.074 0.000 1.142 149 N CA 0.422 53.526 53.050 0.090 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 0.935 109.789 108.800 0.089 0.000 2.148 150 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 150 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 150 G C -0.121 174.818 174.900 0.066 0.000 0.981 150 G CA 0.570 45.710 45.100 0.066 0.000 0.670 150 G HN 0.562 nan 8.290 nan 0.000 0.528 151 D N -1.021 119.436 120.400 0.095 0.000 2.908 151 D HA 0.368 5.008 4.640 0.000 0.000 0.361 151 D C -0.396 176.004 176.300 0.168 0.000 1.416 151 D CA -0.443 53.611 54.000 0.090 0.000 0.796 151 D CB 0.090 40.920 40.800 0.050 0.000 1.185 151 D HN 0.364 nan 8.370 nan 0.000 0.451 152 H N -0.045 119.065 119.070 0.066 0.000 3.162 152 H HA 0.626 5.182 4.556 0.000 0.000 0.309 152 H C -1.320 174.060 175.328 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 0.174 0.000 1.740 152 H HN 0.056 nan 8.280 nan 0.000 0.525 153 A N 4.473 127.220 122.820 -0.122 0.000 2.309 153 A HA 0.565 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 3.430 123.242 119.914 -0.169 0.000 2.409 154 V HA 0.391 4.511 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 1.747 33.464 31.823 -0.177 0.000 0.990 154 V HN 0.897 nan 8.190 nan 0.000 0.430 155 T N 4.846 119.410 114.554 0.017 0.000 2.743 155 T HA 0.588 4.938 4.350 0.000 0.000 0.292 155 T C -0.347 174.376 174.700 0.038 0.000 0.972 155 T CA -0.355 61.775 62.100 0.051 0.000 0.967 155 T CB 1.279 70.155 68.868 0.014 0.000 0.926 155 T HN 0.337 nan 8.240 nan 0.000 0.459 156 V N 4.460 124.417 119.914 0.071 0.000 2.483 156 V HA 0.456 4.576 4.120 0.000 0.000 0.297 156 V C 0.212 176.309 176.094 0.005 0.000 1.027 156 V CA -1.184 61.124 62.300 0.014 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 3.218 123.630 120.400 0.020 0.000 3.096 157 K HA -0.228 4.092 4.320 0.000 0.000 0.266 157 K C 0.508 177.141 176.600 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 0.984 nan 8.250 nan 0.000 0.481 158 D N -3.426 116.990 120.400 0.026 0.000 2.978 158 D HA -0.223 4.417 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 -0.751 40.074 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 0.314 177.783 177.584 -0.193 0.000 1.266 159 A CA -0.312 51.587 52.037 -0.230 0.000 0.894 159 A CB 0.708 19.398 19.000 -0.517 0.000 1.147 159 A HN 0.161 nan 8.150 nan 0.000 0.537 160 K N 3.004 123.274 120.400 -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 0.080 175.837 175.800 -0.073 0.000 1.121 161 F CA -0.792 57.160 58.000 -0.079 0.000 0.997 161 F CB 1.249 40.197 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 0.100 0.000 2.420 162 I HA 0.319 4.489 4.170 0.000 0.000 0.282 162 I C -0.996 175.173 176.117 0.087 0.000 1.019 162 I CA -0.659 60.680 61.300 0.066 0.000 1.130 162 I CB 1.459 39.471 38.000 0.021 0.000 1.262 162 I HN 0.206 nan 8.210 nan 0.000 0.454 163 V N 6.038 126.013 119.914 0.102 0.000 2.439 163 V HA 0.835 4.955 4.120 0.000 0.000 0.282 163 V C 0.792 176.937 176.094 0.084 0.000 1.039 163 V CA 0.208 62.564 62.300 0.095 0.000 0.913 163 V CB 0.872 32.749 31.823 0.090 0.000 0.983 163 V HN 1.050 nan 8.190 nan 0.000 0.460 164 G N 6.675 115.512 108.800 0.062 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 -2.881 172.042 174.900 0.038 0.000 1.345 164 G CA -0.454 44.677 45.100 0.052 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 0.318 177.638 177.300 0.033 0.000 1.228 165 P CA -0.253 62.870 63.100 0.039 0.000 0.786 165 P CB 0.495 32.214 31.700 0.031 0.000 0.927 166 M N 2.108 121.732 119.600 0.041 0.000 2.260 166 M HA -0.043 4.437 4.480 0.000 0.000 0.348 166 M C 1.798 178.116 176.300 0.029 0.000 1.342 166 M CA 0.626 55.948 55.300 0.037 0.000 1.040 166 M CB -0.255 32.376 32.600 0.051 0.000 1.810 166 M HN 0.503 nan 8.290 nan 0.000 0.453 167 S N 1.428 117.138 115.700 0.015 0.000 2.402 167 S HA -0.043 4.427 4.470 0.000 0.000 0.229 167 S C 0.899 175.510 174.600 0.018 0.000 1.021 167 S CA 0.671 58.876 58.200 0.008 0.000 0.974 167 S CB 0.078 63.272 63.200 -0.011 0.000 0.800 167 S HN 0.728 nan 8.310 nan 0.000 0.484 168 S N -0.024 115.694 115.700 0.030 0.000 2.605 168 S HA 0.718 5.188 4.470 0.000 0.000 0.308 168 S C -0.383 174.284 174.600 0.111 0.000 1.113 168 S CA -0.303 57.933 58.200 0.060 0.000 1.049 168 S CB 1.533 64.749 63.200 0.026 0.000 1.001 168 S HN 0.584 nan 8.310 nan 0.000 0.480 169 A N 4.981 127.877 122.820 0.127 0.000 2.842 169 A HA 0.375 4.695 4.320 0.000 0.000 0.298 169 A C -0.034 177.649 177.584 0.165 0.000 1.293 169 A CA -0.838 51.273 52.037 0.123 0.000 0.959 169 A CB -0.625 18.424 19.000 0.081 0.000 1.119 169 A HN 0.916 nan 8.150 nan 0.000 0.564 170 W N 0.282 121.592 121.300 0.017 0.000 1.738 170 W HA 0.525 5.185 4.660 0.000 0.000 0.433 170 W C 0.104 176.654 176.519 0.052 0.000 1.942 170 W CA 0.980 58.344 57.345 0.032 0.000 2.155 170 W CB 0.485 29.953 29.460 0.013 0.000 1.489 170 W HN 0.354 nan 8.180 nan 0.000 0.768 171 T N 2.275 115.429 114.554 -2.333 0.000 4.080 171 T HA 0.022 4.372 4.350 0.000 0.000 0.327 171 T C -1.697 171.763 174.700 -2.066 0.000 0.747 171 T CA -0.423 60.309 62.100 -2.281 0.000 0.940 171 T CB 0.137 68.627 68.868 -0.631 0.000 1.255 171 T HN 0.367 nan 8.240 nan 0.000 0.453 172 P HA -0.163 nan 4.420 nan 0.000 0.221 172 P C 0.372 177.447 177.300 -0.376 0.000 1.149 172 P CA 1.106 64.048 63.100 -0.263 0.000 0.824 172 P CB -0.440 31.126 31.700 -0.223 0.000 0.763 173 F N 0.684 120.443 119.950 -0.318 0.000 2.412 173 F HA 0.233 4.760 4.527 0.000 0.000 0.348 173 F C 1.406 177.139 175.800 -0.112 0.000 1.102 173 F CA -0.397 57.506 58.000 -0.161 0.000 1.196 173 F CB 0.020 38.914 39.000 -0.177 0.000 1.144 173 F HN -0.239 nan 8.300 nan 0.000 0.541 174 D N 0.591 121.091 120.400 0.167 0.000 2.478 174 D HA 0.034 4.674 4.640 0.000 0.000 0.269 174 D C 1.165 177.527 176.300 0.103 0.000 1.232 174 D CA -0.205 53.864 54.000 0.115 0.000 1.059 174 D CB 0.409 41.275 40.800 0.110 0.000 1.104 174 D HN 0.475 nan 8.370 nan 0.000 0.566 175 N N -0.422 118.326 118.700 0.080 0.000 2.188 175 N HA -0.115 4.625 4.740 0.000 0.000 0.184 175 N C -0.327 175.235 175.510 0.087 0.000 1.018 175 N CA 1.247 54.344 53.050 0.078 0.000 0.858 175 N CB 0.270 38.791 38.487 0.057 0.000 0.989 175 N HN 0.121 nan 8.380 nan 0.000 0.426 176 K N 0.267 120.706 120.400 0.065 0.000 2.307 176 K HA 0.354 4.674 4.320 0.000 0.000 0.263 176 K C -0.953 175.778 176.600 0.218 0.000 0.973 176 K CA -0.679 55.660 56.287 0.086 0.000 0.846 176 K CB 1.810 34.158 32.500 -0.252 0.000 1.100 176 K HN 0.204 nan 8.250 nan 0.000 0.438 177 I N -0.999 119.776 120.570 0.342 0.000 2.785 177 I HA 0.610 4.780 4.170 0.000 0.000 0.302 177 I C -0.916 175.368 176.117 0.278 0.000 1.069 177 I CA -1.152 60.324 61.300 0.292 0.000 1.045 177 I CB 2.061 40.185 38.000 0.206 0.000 1.236 177 I HN 0.106 nan 8.210 nan 0.000 0.429 178 V N 4.873 124.932 119.914 0.242 0.000 2.531 178 V HA 0.509 4.629 4.120 0.000 0.000 0.301 178 V C -0.373 175.929 176.094 0.346 0.000 1.034 178 V CA -0.601 61.790 62.300 0.153 0.000 0.865 178 V CB 1.901 33.648 31.823 -0.127 0.000 0.995 178 V HN 0.600 nan 8.190 nan 0.000 0.424 179 V N 5.368 125.477 119.914 0.324 0.000 2.384 179 V HA 0.446 4.566 4.120 0.000 0.000 0.287 179 V C -1.116 175.218 176.094 0.399 0.000 1.020 179 V CA -0.746 61.774 62.300 0.367 0.000 0.850 179 V CB 1.555 33.571 31.823 0.322 0.000 0.987 179 V HN 0.792 nan 8.190 nan 0.000 0.436 180 Y N 5.501 126.017 120.300 0.361 0.000 2.363 180 Y HA 0.516 5.066 4.550 0.000 0.000 0.325 180 Y C 0.609 176.617 175.900 0.181 0.000 0.984 180 Y CA -0.933 57.358 58.100 0.317 0.000 1.248 180 Y CB 0.637 39.454 38.460 0.595 0.000 1.116 180 Y HN 0.790 nan 8.280 nan 0.000 0.470 181 K N 2.526 122.671 120.400 -0.425 0.000 2.554 181 K HA -0.296 4.024 4.320 0.000 0.000 0.167 181 K C 1.026 177.544 176.600 -0.136 0.000 0.814 181 K CA 1.963 58.025 56.287 -0.374 0.000 0.416 181 K CB -1.588 30.577 32.500 -0.558 0.000 0.752 181 K HN 0.819 nan 8.250 nan 0.000 0.770 182 G N 1.454 110.202 108.800 -0.087 0.000 3.233 182 G HA2 0.119 4.079 3.960 0.000 0.000 0.234 182 G HA3 0.119 4.079 3.960 0.000 0.000 0.234 182 G C -0.481 174.435 174.900 0.026 0.000 1.137 182 G CA 0.003 45.093 45.100 -0.018 0.000 0.763 182 G HN 0.330 nan 8.290 nan 0.000 0.549 183 D N 0.480 120.932 120.400 0.086 0.000 2.362 183 D HA 0.451 5.091 4.640 0.000 0.000 0.247 183 D C -0.790 175.585 176.300 0.124 0.000 1.050 183 D CA -0.153 53.897 54.000 0.084 0.000 0.839 183 D CB 2.993 43.899 40.800 0.177 0.000 1.283 183 D HN -0.168 nan 8.370 nan 0.000 0.477 184 V N 2.587 122.483 119.914 -0.029 0.000 2.555 184 V HA 0.401 4.521 4.120 0.000 0.000 0.302 184 V C -1.000 175.042 176.094 -0.087 0.000 1.038 184 V CA -0.677 61.683 62.300 0.100 0.000 0.887 184 V CB 1.223 33.170 31.823 0.207 0.000 0.991 184 V HN 0.432 nan 8.190 nan 0.000 0.434 185 Y N 1.768 122.229 120.300 0.268 0.000 2.425 185 Y HA 0.462 5.012 4.550 0.000 0.000 0.344 185 Y C 0.344 176.368 175.900 0.207 0.000 0.969 185 Y CA -0.969 57.275 58.100 0.240 0.000 1.052 185 Y CB 1.746 40.392 38.460 0.311 0.000 1.215 185 Y HN 0.490 nan 8.280 nan 0.000 0.451 186 N N 4.055 122.941 118.700 0.310 0.000 2.402 186 N HA 0.269 5.009 4.740 0.000 0.000 0.252 186 N C -1.030 174.602 175.510 0.203 0.000 1.118 186 N CA 0.173 53.362 53.050 0.232 0.000 0.945 186 N CB 0.556 39.148 38.487 0.175 0.000 1.147 186 N HN 0.654 nan 8.380 nan 0.000 0.495 187 M N 1.471 121.175 119.600 0.174 0.000 2.324 187 M HA 0.127 4.607 4.480 0.000 0.000 0.288 187 M C -1.265 175.072 176.300 0.062 0.000 1.097 187 M CA -0.722 54.639 55.300 0.102 0.000 0.928 187 M CB 1.741 34.349 32.600 0.014 0.000 1.648 187 M HN 0.203 nan 8.290 nan 0.000 0.460 188 D N 4.752 125.155 120.400 0.005 0.000 2.608 188 D HA 0.153 4.793 4.640 0.000 0.000 0.224 188 D C -0.640 175.622 176.300 -0.063 0.000 1.123 188 D CA -0.028 53.921 54.000 -0.085 0.000 1.030 188 D CB -0.345 40.433 40.800 -0.037 0.000 1.093 188 D HN 0.343 nan 8.370 nan 0.000 0.497 189 Y N 0.861 121.180 120.300 0.033 0.000 2.578 189 Y HA 0.323 4.873 4.550 0.000 0.000 0.339 189 Y C -2.137 173.887 175.900 0.207 0.000 1.231 189 Y CA -2.572 55.593 58.100 0.109 0.000 1.461 189 Y CB -0.787 37.759 38.460 0.143 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 -2.556 174.963 177.300 0.365 0.000 1.216 190 P CA -1.192 62.073 63.100 0.274 0.000 0.776 190 P CB 0.622 32.443 31.700 0.202 0.000 0.881 191 P HA 0.085 nan 4.420 nan 0.000 0.273 191 P C -0.138 177.208 177.300 0.076 0.000 1.250 191 P CA -0.290 62.961 63.100 0.252 0.000 0.793 191 P CB 0.396 32.173 31.700 0.129 0.000 1.011 192 F N 0.662 120.583 119.950 -0.047 0.000 2.578 192 F HA 0.303 4.830 4.527 0.000 0.000 0.376 192 F C 1.565 177.102 175.800 -0.439 0.000 1.085 192 F CA 1.871 59.684 58.000 -0.313 0.000 1.260 192 F CB -0.373 38.541 39.000 -0.143 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 -0.154 3.806 3.960 0.000 0.000 0.242 193 G HA3 -0.154 3.806 3.960 0.000 0.000 0.242 193 G C 0.269 174.584 174.900 -0.974 0.000 0.989 193 G CA 0.165 44.355 45.100 -1.516 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 1.268 178.818 177.584 -0.057 0.000 1.159 194 A CA 1.242 53.150 52.037 -0.215 0.000 0.972 194 A CB 0.250 19.188 19.000 -0.104 0.000 1.211 194 A HN 1.803 nan 8.150 nan 0.000 0.576 195 G N 0.448 109.232 108.800 -0.027 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 0.011 174.995 174.900 0.139 0.000 1.289 195 G CA -0.288 44.875 45.100 0.104 0.000 0.869 195 G HN 0.423 nan 8.290 nan 0.000 0.543 196 R N 2.346 122.905 120.500 0.099 0.000 2.536 196 R HA 0.289 4.629 4.340 0.000 0.000 0.279 196 R C -2.429 173.897 176.300 0.044 0.000 1.001 196 R CA -1.552 54.590 56.100 0.069 0.000 1.027 196 R CB 1.378 31.722 30.300 0.074 0.000 1.096 196 R HN 0.321 nan 8.270 nan 0.000 0.502 197 P HA 0.035 nan 4.420 nan 0.000 0.271 197 P C 0.424 177.730 177.300 0.011 0.000 1.216 197 P CA 0.410 63.504 63.100 -0.009 0.000 0.776 197 P CB 0.665 32.345 31.700 -0.034 0.000 0.881 198 G N 0.512 109.335 108.800 0.038 0.000 2.168 198 G HA2 -0.216 3.744 3.960 0.000 0.000 0.263 198 G HA3 -0.216 3.744 3.960 0.000 0.000 0.263 198 G C 0.109 175.027 174.900 0.029 0.000 0.977 198 G CA 0.011 45.114 45.100 0.006 0.000 0.659 198 G HN 0.550 nan 8.290 nan 0.000 0.533 199 Q N -1.403 118.475 119.800 0.130 0.000 2.445 199 Q HA 0.561 4.901 4.340 0.000 0.000 0.281 199 Q C -0.236 175.941 176.000 0.294 0.000 1.101 199 Q CA -1.230 54.723 55.803 0.249 0.000 0.833 199 Q CB 1.167 30.028 28.738 0.205 0.000 1.416 199 Q HN 0.287 nan 8.270 nan 0.000 0.451 200 F N 0.918 120.993 119.950 0.209 0.000 2.571 200 F HA 0.240 4.767 4.527 0.000 0.000 0.390 200 F C 1.173 177.044 175.800 0.118 0.000 1.043 200 F CA 1.997 60.074 58.000 0.128 0.000 1.164 200 F CB -0.014 38.964 39.000 -0.038 0.000 1.049 200 F HN 0.786 nan 8.300 nan 0.000 0.552 201 G N 4.044 112.712 108.800 -0.220 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 0.693 175.552 174.900 -0.069 0.000 0.993 201 G CA 0.239 45.244 45.100 -0.159 0.000 0.661 201 G HN 0.775 nan 8.290 nan 0.000 0.518 202 D N -0.160 120.232 120.400 -0.014 0.000 2.221 202 D HA 0.010 4.650 4.640 0.000 0.000 0.204 202 D C 1.153 177.375 176.300 -0.130 0.000 0.982 202 D CA 1.265 55.248 54.000 -0.028 0.000 0.857 202 D CB 0.443 41.270 40.800 0.045 0.000 0.934 202 D HN 0.756 nan 8.370 nan 0.000 0.475 203 I N -0.345 120.168 120.570 -0.096 0.000 2.447 203 I HA 0.253 4.423 4.170 0.000 0.000 0.287 203 I C -1.550 174.477 176.117 -0.151 0.000 1.023 203 I CA -0.604 60.621 61.300 -0.125 0.000 1.083 203 I CB 1.581 39.567 38.000 -0.023 0.000 1.245 203 I HN -0.237 nan 8.210 nan 0.000 0.434 204 Q N 5.104 124.789 119.800 -0.192 0.000 2.321 204 Q HA 0.456 4.796 4.340 0.000 0.000 0.270 204 Q C -1.226 174.790 176.000 0.025 0.000 1.032 204 Q CA -0.644 54.990 55.803 -0.281 0.000 0.784 204 Q CB 2.328 30.521 28.738 -0.908 0.000 1.264 204 Q HN 0.591 nan 8.270 nan 0.000 0.448 205 S N 1.879 117.705 115.700 0.211 0.000 2.596 205 S HA 0.293 4.763 4.470 0.000 0.000 0.318 205 S C 0.755 175.534 174.600 0.298 0.000 1.097 205 S CA -0.548 57.807 58.200 0.259 0.000 1.080 205 S CB 0.633 63.881 63.200 0.079 0.000 0.991 205 S HN 0.635 nan 8.310 nan 0.000 0.471 206 R N 1.783 122.413 120.500 0.217 0.000 2.103 206 R HA -0.062 4.278 4.340 0.000 0.000 0.242 206 R C 0.929 177.229 176.300 -0.001 0.000 1.142 206 R CA 1.565 57.664 56.100 -0.001 0.000 0.960 206 R CB -0.735 29.408 30.300 -0.262 0.000 0.858 206 R HN 0.817 nan 8.270 nan 0.000 0.439 207 T N -3.228 111.315 114.554 -0.018 0.000 2.896 207 T HA 0.327 4.677 4.350 0.000 0.000 0.297 207 T C -2.382 172.268 174.700 -0.083 0.000 1.108 207 T CA -1.788 60.281 62.100 -0.051 0.000 1.004 207 T CB 2.988 71.825 68.868 -0.051 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 0.512 177.720 177.300 -0.152 0.000 1.158 208 P CA 0.767 63.727 63.100 -0.233 0.000 0.769 208 P CB 0.192 31.642 31.700 -0.418 0.000 0.807 209 E N -0.687 119.453 120.200 -0.100 0.000 2.452 209 E HA 0.061 4.411 4.350 0.000 0.000 0.197 209 E C 0.799 177.371 176.600 -0.047 0.000 1.022 209 E CA -0.055 56.304 56.400 -0.068 0.000 0.890 209 E CB -0.278 29.389 29.700 -0.054 0.000 0.918 209 E HN 0.040 nan 8.360 nan 0.000 0.496 210 S N 0.878 116.553 115.700 -0.041 0.000 2.558 210 S HA -0.066 4.404 4.470 0.000 0.000 0.293 210 S C 1.102 175.695 174.600 -0.011 0.000 1.292 210 S CA 0.045 58.232 58.200 -0.022 0.000 1.063 210 S CB 0.451 63.647 63.200 -0.007 0.000 0.831 210 S HN -0.005 nan 8.310 nan 0.000 0.499 211 K N 2.530 122.926 120.400 -0.007 0.000 2.078 211 K HA 0.048 4.368 4.320 0.000 0.000 0.203 211 K C -0.143 176.463 176.600 0.009 0.000 1.043 211 K CA 0.918 57.203 56.287 -0.003 0.000 0.960 211 K CB -0.597 31.898 32.500 -0.010 0.000 0.761 211 K HN 0.788 nan 8.250 nan 0.000 0.448 212 D N 1.797 122.209 120.400 0.019 0.000 2.295 212 D HA 0.214 4.854 4.640 0.000 0.000 0.248 212 D C 0.083 176.440 176.300 0.095 0.000 1.154 212 D CA -0.548 53.476 54.000 0.040 0.000 0.857 212 D CB 1.296 42.118 40.800 0.036 0.000 1.117 212 D HN -0.100 nan 8.370 nan 0.000 0.468 213 V N 0.025 119.992 119.914 0.089 0.000 2.769 213 V HA 0.575 4.695 4.120 0.000 0.000 0.312 213 V C -0.795 175.357 176.094 0.097 0.000 1.058 213 V CA -1.301 61.074 62.300 0.125 0.000 0.952 213 V CB 1.445 33.300 31.823 0.053 0.000 1.019 213 V HN 0.550 nan 8.190 nan 0.000 0.445 214 Y N 2.672 122.908 120.300 -0.106 0.000 2.308 214 Y HA 0.756 5.306 4.550 0.000 0.000 0.329 214 Y C 0.052 175.807 175.900 -0.241 0.000 1.111 214 Y CA -0.070 57.872 58.100 -0.264 0.000 1.179 214 Y CB 0.997 39.047 38.460 -0.683 0.000 1.201 214 Y HN 1.184 nan 8.280 nan 0.000 0.483 215 A N 5.174 127.415 122.820 -0.964 0.000 2.427 215 A HA 0.515 4.836 4.320 0.000 0.000 0.298 215 A C -1.657 175.410 177.584 -0.862 0.000 1.036 215 A CA -0.797 50.776 52.037 -0.772 0.000 0.701 215 A CB 1.036 19.803 19.000 -0.387 0.000 1.250 215 A HN 0.733 nan 8.150 nan 0.000 0.412 216 N N 1.483 119.788 118.700 -0.658 0.000 2.707 216 N HA 0.375 5.115 4.740 0.000 0.000 0.249 216 N C -0.696 174.657 175.510 -0.262 0.000 1.299 216 N CA 0.329 53.144 53.050 -0.392 0.000 0.769 216 N CB 1.188 39.512 38.487 -0.271 0.000 1.236 216 N HN 0.822 nan 8.380 nan 0.000 0.524 217 T N -1.354 113.030 114.554 -0.284 0.000 2.940 217 T HA 0.357 4.707 4.350 0.000 0.000 0.288 217 T C 0.400 174.994 174.700 -0.176 0.000 1.033 217 T CA -0.685 61.242 62.100 -0.288 0.000 1.033 217 T CB 1.565 70.066 68.868 -0.612 0.000 1.079 217 T HN 0.228 nan 8.240 nan 0.000 0.496 218 Q N 0.920 120.721 119.800 0.000 0.000 2.642 218 Q HA 0.284 4.624 4.340 0.000 0.000 0.319 218 Q C -0.335 175.684 176.000 0.031 0.000 1.030 218 Q CA -0.234 55.573 55.803 0.007 0.000 0.943 218 Q CB -0.192 28.552 28.738 0.009 0.000 1.323 218 Q HN 0.534 nan 8.270 nan 0.000 0.419 219 L N 1.428 122.659 121.223 0.013 0.000 2.433 219 L HA 0.157 4.497 4.340 0.000 0.000 0.275 219 L C -0.795 176.089 176.870 0.024 0.000 1.128 219 L CA -0.088 54.771 54.840 0.033 0.000 0.875 219 L CB 0.580 42.614 42.059 -0.041 0.000 1.171 219 L HN 0.014 nan 8.230 nan 0.000 0.463 220 V N 6.473 126.431 119.914 0.073 0.000 2.482 220 V HA 0.315 4.435 4.120 0.000 0.000 0.295 220 V C 0.065 176.225 176.094 0.110 0.000 1.026 220 V CA -0.612 61.726 62.300 0.063 0.000 0.856 220 V CB 1.844 33.697 31.823 0.051 0.000 1.001 220 V HN 0.555 nan 8.190 nan 0.000 0.424 221 L N 4.736 126.021 121.223 0.102 0.000 2.349 221 L HA 0.451 4.791 4.340 0.000 0.000 0.275 221 L C 0.321 177.316 176.870 0.209 0.000 1.115 221 L CA 0.025 54.963 54.840 0.164 0.000 0.820 221 L CB 0.758 42.910 42.059 0.156 0.000 1.135 221 L HN 0.638 nan 8.230 nan 0.000 0.445 222 Q N 2.173 122.044 119.800 0.118 0.000 2.248 222 Q HA 0.418 4.758 4.340 0.000 0.000 0.263 222 Q C -0.509 175.274 176.000 -0.361 0.000 1.007 222 Q CA -0.975 54.822 55.803 -0.010 0.000 0.877 222 Q CB 2.130 30.837 28.738 -0.051 0.000 1.315 222 Q HN 0.405 nan 8.270 nan 0.000 0.454 223 R N 2.519 122.707 120.500 -0.519 0.000 2.449 223 R HA 0.140 4.480 4.340 0.000 0.000 0.296 223 R C -2.123 173.814 176.300 -0.606 0.000 1.047 223 R CA -1.134 54.350 56.100 -1.026 0.000 1.018 223 R CB 0.279 30.307 30.300 -0.453 0.000 0.962 223 R HN 0.374 nan 8.270 nan 0.000 0.428 224 P HA 0.036 nan 4.420 nan 0.000 0.272 224 P C -0.925 176.375 177.300 0.000 0.000 1.223 224 P CA -0.240 62.706 63.100 -0.257 0.000 0.784 224 P CB 0.758 32.339 31.700 -0.198 0.000 0.923 225 A N 2.151 125.131 122.820 0.266 0.000 2.466 225 A HA 0.416 4.736 4.320 0.000 0.000 0.238 225 A C 0.715 178.353 177.584 0.089 0.000 1.074 225 A CA -0.009 52.101 52.037 0.121 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 1.157 124.018 122.820 0.068 0.000 2.561 226 A HA 0.455 4.775 4.320 0.000 0.000 0.251 226 A C 1.620 179.293 177.584 0.149 0.000 1.062 226 A CA 0.775 52.873 52.037 0.103 0.000 0.761 226 A CB -1.135 17.917 19.000 0.087 0.000 0.986 226 A HN 2.768 nan 8.150 nan 0.000 0.510 227 G N 2.713 111.649 108.800 0.226 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 0.227 0.000 1.012 227 G CA 0.731 46.045 45.100 0.356 0.000 0.749 227 G HN 1.283 nan 8.290 nan 0.000 0.512 228 T N -0.125 114.508 114.554 0.132 0.000 2.812 228 T HA 0.520 4.870 4.350 0.000 0.000 0.282 228 T C 0.115 174.899 174.700 0.140 0.000 0.990 228 T CA -0.480 61.668 62.100 0.079 0.000 0.960 228 T CB 2.443 71.282 68.868 -0.050 0.000 0.948 228 T HN 0.456 nan 8.240 nan 0.000 0.438 229 V N 6.961 126.931 119.914 0.092 0.000 2.334 229 V HA 0.491 4.611 4.120 0.000 0.000 0.267 229 V C 0.034 176.232 176.094 0.175 0.000 1.040 229 V CA -0.446 61.904 62.300 0.082 0.000 0.866 229 V CB -0.614 31.185 31.823 -0.040 0.000 1.019 229 V HN 1.017 nan 8.190 nan 0.000 0.468 230 H N 2.864 121.927 119.070 -0.012 0.000 2.987 230 H HA 0.486 5.042 4.556 0.000 0.000 0.316 230 H C -1.902 173.437 175.328 0.018 0.000 1.380 230 H CA -1.196 54.856 56.048 0.007 0.000 1.160 230 H CB 1.740 31.506 29.762 0.007 0.000 1.865 230 H HN 0.138 nan 8.280 nan 0.000 0.521 231 V N 2.975 122.818 119.914 -0.118 0.000 2.235 231 V HA 0.283 4.403 4.120 0.000 0.000 0.266 231 V C -2.265 173.782 176.094 -0.078 0.000 1.055 231 V CA -1.169 61.056 62.300 -0.125 0.000 0.844 231 V CB 0.330 32.157 31.823 0.007 0.000 1.097 231 V HN 0.528 nan 8.190 nan 0.000 0.453 232 P HA 0.393 nan 4.420 nan 0.000 0.275 232 P C -1.191 176.146 177.300 0.062 0.000 1.227 232 P CA 0.030 63.049 63.100 -0.134 0.000 0.781 232 P CB 0.821 32.380 31.700 -0.234 0.000 0.906 233 Y N -1.411 118.859 120.300 -0.050 0.000 2.609 233 Y HA 0.644 5.194 4.550 0.000 0.000 0.336 233 Y C -1.050 174.847 175.900 -0.005 0.000 1.129 233 Y CA -1.255 56.832 58.100 -0.021 0.000 1.040 233 Y CB 0.854 39.306 38.460 -0.013 0.000 1.310 233 Y HN 0.406 nan 8.280 nan 0.000 0.460 234 S N 2.151 117.898 115.700 0.079 0.000 2.478 234 S HA 0.703 5.173 4.470 0.000 0.000 0.312 234 S C -1.056 173.622 174.600 0.132 0.000 1.094 234 S CA -0.622 57.589 58.200 0.018 0.000 1.081 234 S CB 1.922 65.130 63.200 0.014 0.000 1.007 234 S HN 0.893 nan 8.310 nan 0.000 0.475 235 Q N 1.150 121.017 119.800 0.112 0.000 2.435 235 Q HA 0.612 4.952 4.340 0.000 0.000 0.282 235 Q C -1.390 174.670 176.000 0.100 0.000 1.020 235 Q CA -0.942 54.960 55.803 0.164 0.000 0.820 235 Q CB 2.189 31.120 28.738 0.323 0.000 1.436 235 Q HN 1.046 nan 8.270 nan 0.000 0.395 236 A N 3.713 126.563 122.820 0.050 0.000 2.454 236 A HA 0.470 4.790 4.320 0.000 0.000 0.260 236 A C -2.354 175.328 177.584 0.165 0.000 1.106 236 A CA -0.840 51.235 52.037 0.062 0.000 0.780 236 A CB -0.245 18.763 19.000 0.014 0.000 1.044 236 A HN 0.411 nan 8.150 nan 0.000 0.498 237 P HA 0.042 nan 4.420 nan 0.000 0.270 237 P C 0.275 177.694 177.300 0.198 0.000 1.223 237 P CA -0.136 63.059 63.100 0.158 0.000 0.785 237 P CB 0.440 32.186 31.700 0.076 0.000 0.923 238 S N 1.144 116.897 115.700 0.087 0.000 2.885 238 S HA -0.013 4.457 4.470 0.000 0.000 0.334 238 S C 1.869 176.597 174.600 0.213 0.000 1.224 238 S CA 0.452 58.689 58.200 0.062 0.000 1.080 238 S CB -0.850 62.263 63.200 -0.145 0.000 0.801 238 S HN 0.618 nan 8.310 nan 0.000 0.510 239 G N 4.570 113.538 108.800 0.280 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 0.970 176.101 174.900 0.386 0.000 1.140 239 G CA 0.626 45.912 45.100 0.309 0.000 0.775 239 G HN 0.779 nan 8.290 nan 0.000 0.545 240 F N 1.392 121.445 119.950 0.172 0.000 2.146 240 F HA 0.136 4.663 4.527 0.000 0.000 0.298 240 F C 2.581 178.513 175.800 0.219 0.000 1.096 240 F CA 1.480 59.595 58.000 0.192 0.000 1.275 240 F CB -0.054 38.997 39.000 0.085 0.000 1.008 240 F HN -0.000 nan 8.300 nan 0.000 0.480 241 K N -1.054 119.400 120.400 0.090 0.000 2.097 241 K HA -0.234 4.086 4.320 0.000 0.000 0.206 241 K C 2.050 178.640 176.600 -0.016 0.000 1.049 241 K CA 1.719 57.978 56.287 -0.046 0.000 0.933 241 K CB -0.652 31.871 32.500 0.038 0.000 0.717 241 K HN 0.370 nan 8.250 nan 0.000 0.442 242 Y N -0.082 120.222 120.300 0.006 0.000 2.200 242 Y HA -0.254 4.296 4.550 0.000 0.000 0.290 242 Y C 2.118 178.029 175.900 0.018 0.000 1.137 242 Y CA 1.417 59.531 58.100 0.023 0.000 1.163 242 Y CB -0.376 38.135 38.460 0.086 0.000 0.988 242 Y HN 0.198 nan 8.280 nan 0.000 0.518 243 W N 0.696 121.952 121.300 -0.074 0.000 2.363 243 W HA -0.197 4.463 4.660 0.000 0.000 0.296 243 W C 1.744 178.049 176.519 -0.357 0.000 1.212 243 W CA 1.941 59.190 57.345 -0.161 0.000 1.260 243 W CB -0.541 28.993 29.460 0.124 0.000 1.131 243 W HN 0.080 nan 8.180 nan 0.000 0.530 244 L N 1.197 122.057 121.223 -0.606 0.000 2.129 244 L HA -0.268 4.072 4.340 0.000 0.000 0.212 244 L C 2.535 179.000 176.870 -0.675 0.000 1.087 244 L CA 2.244 56.569 54.840 -0.859 0.000 0.757 244 L CB -0.833 40.789 42.059 -0.728 0.000 0.896 244 L HN 0.168 nan 8.230 nan 0.000 0.434 245 K N -1.622 118.468 120.400 -0.517 0.000 2.334 245 K HA 0.020 4.340 4.320 0.000 0.000 0.195 245 K C 1.306 177.637 176.600 -0.447 0.000 1.045 245 K CA 0.295 56.337 56.287 -0.407 0.000 1.004 245 K CB 0.228 32.557 32.500 -0.285 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 1.693 178.020 176.600 -0.456 0.000 1.021 246 E CA 0.101 56.203 56.400 -0.496 0.000 0.907 246 E CB 0.400 29.735 29.700 -0.608 0.000 0.974 246 E HN 0.456 nan 8.360 nan 0.000 0.489 247 R N 1.090 121.132 120.500 -0.764 0.000 2.127 247 R HA -0.052 4.288 4.340 0.000 0.000 0.238 247 R C 1.219 177.312 176.300 -0.345 0.000 1.134 247 R CA 1.122 56.696 56.100 -0.877 0.000 0.975 247 R CB -0.647 28.548 30.300 -1.842 0.000 0.865 247 R HN 0.022 nan 8.270 nan 0.000 0.447 248 G N 0.705 109.363 108.800 -0.236 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 -0.375 174.566 174.900 0.069 0.000 1.338 248 G CA -0.126 44.936 45.100 -0.063 0.000 0.883 248 G HN 0.708 nan 8.290 nan 0.000 0.570 249 A N -0.031 122.825 122.820 0.061 0.000 2.440 249 A HA 0.719 5.039 4.320 0.000 0.000 0.251 249 A C 1.148 178.812 177.584 0.135 0.000 1.089 249 A CA 1.157 53.221 52.037 0.045 0.000 0.779 249 A CB 0.098 19.083 19.000 -0.026 0.000 1.022 249 A HN 2.435 nan 8.150 nan 0.000 0.492 250 S N 2.038 117.758 115.700 0.033 0.000 2.617 250 S HA 0.305 4.775 4.470 0.000 0.000 0.259 250 S C 1.088 175.618 174.600 -0.118 0.000 1.301 250 S CA -0.353 57.619 58.200 -0.380 0.000 0.984 250 S CB 0.198 63.097 63.200 -0.502 0.000 0.954 250 S HN 0.564 nan 8.310 nan 0.000 0.572 251 L N 0.305 121.416 121.223 -0.188 0.000 2.187 251 L HA -0.165 4.175 4.340 0.000 0.000 0.213 251 L C 2.976 179.782 176.870 -0.108 0.000 1.100 251 L CA 1.604 56.386 54.840 -0.097 0.000 0.765 251 L CB -0.650 41.350 42.059 -0.098 0.000 0.904 251 L HN 0.824 nan 8.230 nan 0.000 0.437 252 Q N -0.523 119.178 119.800 -0.166 0.000 2.234 252 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 252 Q C 1.874 177.643 176.000 -0.385 0.000 0.980 252 Q CA 1.737 57.366 55.803 -0.289 0.000 0.869 252 Q CB -0.038 28.468 28.738 -0.388 0.000 0.912 252 Q HN 0.568 nan 8.270 nan 0.000 0.436 253 H N -2.098 116.938 119.070 -0.055 0.000 2.604 253 H HA 0.177 4.733 4.556 0.000 0.000 0.273 253 H C 1.626 176.931 175.328 -0.037 0.000 0.971 253 H CA 1.439 57.462 56.048 -0.041 0.000 1.249 253 H CB 0.319 30.058 29.762 -0.037 0.000 1.449 253 H HN 0.500 nan 8.280 nan 0.000 0.512 254 T N -1.374 113.222 114.554 0.070 0.000 3.037 254 T HA 0.357 4.707 4.350 0.000 0.000 0.252 254 T C 1.220 175.923 174.700 0.005 0.000 1.073 254 T CA 0.177 62.298 62.100 0.035 0.000 1.091 254 T CB -0.093 68.804 68.868 0.047 0.000 0.935 254 T HN 0.251 nan 8.240 nan 0.000 0.488 255 A N 3.636 126.453 122.820 -0.005 0.000 2.511 255 A HA 0.529 4.849 4.320 0.000 0.000 0.242 255 A C -1.962 175.618 177.584 -0.007 0.000 1.069 255 A CA -1.041 51.005 52.037 0.014 0.000 0.763 255 A CB -0.376 18.629 19.000 0.009 0.000 1.001 255 A HN 0.370 nan 8.150 nan 0.000 0.498 256 P HA 0.413 nan 4.420 nan 0.000 0.275 256 P C -0.066 177.155 177.300 -0.133 0.000 1.266 256 P CA -0.358 62.590 63.100 -0.254 0.000 0.793 256 P CB -0.043 31.340 31.700 -0.530 0.000 1.074 257 F N -2.374 117.519 119.950 -0.096 0.000 3.069 257 F HA -0.193 4.334 4.527 0.000 0.000 0.285 257 F C 1.299 177.071 175.800 -0.046 0.000 0.827 257 F CA 0.786 58.729 58.000 -0.094 0.000 1.108 257 F CB -2.655 36.246 39.000 -0.166 0.000 1.252 257 F HN 0.630 nan 8.300 nan 0.000 0.483 258 G N -0.647 108.188 108.800 0.057 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 0.251 175.177 174.900 0.042 0.000 1.036 258 G CA -0.202 44.915 45.100 0.028 0.000 0.824 258 G HN 0.697 nan 8.290 nan 0.000 0.504 259 c N 0.903 119.546 118.600 0.071 0.000 2.642 259 c HA 0.380 4.950 4.570 0.000 0.000 0.420 259 c C 0.742 174.827 174.090 -0.008 0.000 1.349 259 c CA -0.359 56.008 56.329 0.064 0.000 1.821 259 c CB 0.593 43.164 42.510 0.101 0.000 2.637 259 c HN 0.563 nan 8.230 nan 0.000 0.605 260 Q N 3.253 123.048 119.800 -0.009 0.000 2.307 260 Q HA 0.523 4.863 4.340 0.000 0.000 0.262 260 Q C -0.466 175.517 176.000 -0.029 0.000 0.961 260 Q CA -0.277 55.503 55.803 -0.038 0.000 0.882 260 Q CB 1.713 30.437 28.738 -0.023 0.000 1.264 260 Q HN 0.550 nan 8.270 nan 0.000 0.446 261 I N 1.619 122.160 120.570 -0.049 0.000 2.354 261 I HA 0.599 4.769 4.170 0.000 0.000 0.292 261 I C -0.018 176.104 176.117 0.009 0.000 0.989 261 I CA -0.662 60.637 61.300 -0.001 0.000 1.188 261 I CB 1.049 39.042 38.000 -0.013 0.000 1.342 261 I HN 0.528 nan 8.210 nan 0.000 0.457 262 A N 4.997 127.842 122.820 0.042 0.000 2.386 262 A HA 0.936 5.256 4.320 0.000 0.000 0.308 262 A C -0.044 177.552 177.584 0.019 0.000 1.128 262 A CA -0.414 51.635 52.037 0.019 0.000 0.789 262 A CB 1.688 20.695 19.000 0.011 0.000 1.325 262 A HN 0.742 nan 8.150 nan 0.000 0.437 263 T N -1.918 112.635 114.554 -0.002 0.000 2.926 263 T HA 0.571 4.921 4.350 0.000 0.000 0.289 263 T C -0.044 174.641 174.700 -0.026 0.000 1.054 263 T CA -0.332 61.758 62.100 -0.017 0.000 1.015 263 T CB 1.053 69.916 68.868 -0.007 0.000 1.167 263 T HN 1.431 nan 8.240 nan 0.000 0.526 264 N N 1.773 120.452 118.700 -0.036 0.000 2.641 264 N HA -0.102 4.638 4.740 0.000 0.000 0.267 264 N C -2.446 173.044 175.510 -0.034 0.000 1.087 264 N CA 0.363 53.396 53.050 -0.029 0.000 0.731 264 N CB -0.808 37.674 38.487 -0.009 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 -0.209 177.024 177.300 -0.112 0.000 1.264 265 P CA -0.770 62.271 63.100 -0.098 0.000 0.824 265 P CB 0.903 32.540 31.700 -0.105 0.000 1.092 266 V N 0.272 120.073 119.914 -0.189 0.000 2.529 266 V HA 0.444 4.564 4.120 0.000 0.000 0.292 266 V C 0.139 176.121 176.094 -0.187 0.000 1.028 266 V CA -0.184 61.999 62.300 -0.196 0.000 1.074 266 V CB -0.467 31.180 31.823 -0.293 0.000 0.958 266 V HN 0.830 nan 8.190 nan 0.000 0.481 267 R N 3.759 124.260 120.500 0.002 0.000 2.680 267 R HA 0.806 5.146 4.340 0.000 0.000 0.269 267 R C -1.064 175.407 176.300 0.285 0.000 1.026 267 R CA -0.452 55.717 56.100 0.115 0.000 0.889 267 R CB 1.820 32.141 30.300 0.034 0.000 1.241 267 R HN 1.033 nan 8.270 nan 0.000 0.463 268 A N 2.154 125.145 122.820 0.286 0.000 2.249 268 A HA 0.551 4.871 4.320 0.000 0.000 0.314 268 A C -0.409 177.220 177.584 0.075 0.000 1.290 268 A CA -0.672 51.423 52.037 0.097 0.000 0.893 268 A CB 0.940 19.898 19.000 -0.070 0.000 1.165 268 A HN 0.415 nan 8.150 nan 0.000 0.530 269 V N 3.420 123.365 119.914 0.053 0.000 2.459 269 V HA 0.336 4.456 4.120 0.000 0.000 0.295 269 V C -0.102 176.021 176.094 0.049 0.000 1.029 269 V CA -0.885 61.443 62.300 0.046 0.000 0.874 269 V CB 1.114 32.955 31.823 0.030 0.000 0.985 269 V HN 0.971 nan 8.190 nan 0.000 0.438 270 N N 1.868 120.603 118.700 0.057 0.000 2.738 270 N HA -0.175 4.565 4.740 0.000 0.000 0.249 270 N C 0.297 175.855 175.510 0.080 0.000 1.047 270 N CA 1.024 54.110 53.050 0.060 0.000 0.707 270 N CB -1.616 36.896 38.487 0.043 0.000 0.937 270 N HN 0.859 nan 8.380 nan 0.000 0.545 271 c N -0.125 118.543 118.600 0.113 0.000 2.492 271 c HA 0.552 5.122 4.570 0.000 0.000 0.317 271 c C 1.523 175.656 174.090 0.071 0.000 1.347 271 c CA -0.670 55.753 56.329 0.157 0.000 1.759 271 c CB -1.425 41.273 42.510 0.313 0.000 2.127 271 c HN 0.692 nan 8.230 nan 0.000 0.579 272 A N 1.058 123.905 122.820 0.044 0.000 1.910 272 A HA 0.102 4.422 4.320 0.000 0.000 0.339 272 A C -0.079 177.404 177.584 -0.168 0.000 0.767 272 A CA 1.159 53.188 52.037 -0.012 0.000 1.520 272 A CB -0.389 18.625 19.000 0.022 0.000 0.618 272 A HN 1.175 nan 8.150 nan 0.000 0.216 273 V N 3.743 123.544 119.914 -0.189 0.000 2.555 273 V HA 0.683 4.803 4.120 0.000 0.000 0.283 273 V C 0.322 176.292 176.094 -0.208 0.000 1.020 273 V CA 1.327 63.389 62.300 -0.397 0.000 0.883 273 V CB 0.849 32.323 31.823 -0.583 0.000 1.030 273 V HN 2.946 nan 8.190 nan 0.000 0.448 274 G N 5.630 114.312 108.800 -0.196 0.000 2.549 274 G HA2 -0.083 3.877 3.960 0.000 0.000 0.404 274 G HA3 -0.083 3.877 3.960 0.000 0.000 0.404 274 G C -0.782 174.077 174.900 -0.069 0.000 1.292 274 G CA -0.116 44.919 45.100 -0.109 0.000 0.935 274 G HN 1.492 nan 8.290 nan 0.000 0.512 275 N N -1.114 117.557 118.700 -0.049 0.000 2.457 275 N HA 0.689 5.429 4.740 0.000 0.000 0.290 275 N C -0.540 174.953 175.510 -0.028 0.000 1.232 275 N CA -0.955 52.066 53.050 -0.048 0.000 0.852 275 N CB 2.278 40.729 38.487 -0.061 0.000 1.313 275 N HN 0.826 nan 8.380 nan 0.000 0.522 276 M N 0.630 120.211 119.600 -0.033 0.000 2.106 276 M HA 0.371 4.851 4.480 0.000 0.000 0.288 276 M C -2.986 173.305 176.300 -0.015 0.000 0.941 276 M CA -1.723 53.571 55.300 -0.009 0.000 0.934 276 M CB 2.226 34.832 32.600 0.010 0.000 1.551 276 M HN 0.315 nan 8.290 nan 0.000 0.437 277 P HA 0.386 nan 4.420 nan 0.000 0.275 277 P C -1.207 176.099 177.300 0.009 0.000 1.227 277 P CA -0.006 63.087 63.100 -0.013 0.000 0.781 277 P CB 0.668 32.359 31.700 -0.015 0.000 0.906 278 I N 1.342 121.916 120.570 0.007 0.000 2.466 278 I HA 0.300 4.470 4.170 0.000 0.000 0.289 278 I C -0.039 176.082 176.117 0.006 0.000 1.026 278 I CA -0.487 60.840 61.300 0.045 0.000 1.078 278 I CB 2.002 40.061 38.000 0.097 0.000 1.249 278 I HN 0.202 nan 8.210 nan 0.000 0.429 279 S N 7.446 123.149 115.700 0.004 0.000 2.456 279 S HA 0.716 5.186 4.470 0.000 0.000 0.316 279 S C -0.772 173.762 174.600 -0.110 0.000 1.089 279 S CA -0.443 57.722 58.200 -0.058 0.000 1.101 279 S CB 0.427 63.591 63.200 -0.061 0.000 0.995 279 S HN 0.430 nan 8.310 nan 0.000 0.468 280 I N 4.006 124.480 120.570 -0.161 0.000 2.411 280 I HA 0.335 4.505 4.170 0.000 0.000 0.284 280 I C -0.337 175.633 176.117 -0.245 0.000 1.012 280 I CA -0.550 60.527 61.300 -0.371 0.000 1.119 280 I CB 1.720 39.458 38.000 -0.438 0.000 1.261 280 I HN 0.508 nan 8.210 nan 0.000 0.448 281 D N 8.136 128.373 120.400 -0.272 0.000 2.468 281 D HA 0.295 4.935 4.640 0.000 0.000 0.218 281 D C -0.136 176.098 176.300 -0.109 0.000 1.155 281 D CA -0.328 53.584 54.000 -0.146 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 5.561 126.139 120.570 0.014 0.000 2.471 282 I HA 0.119 4.289 4.170 0.000 0.000 0.286 282 I C -1.657 174.570 176.117 0.183 0.000 1.079 282 I CA -1.420 59.930 61.300 0.083 0.000 1.398 282 I CB 0.800 38.869 38.000 0.115 0.000 1.403 282 I HN 0.163 nan 8.210 nan 0.000 0.530 283 P HA 0.020 nan 4.420 nan 0.000 0.272 283 P C 0.417 177.829 177.300 0.187 0.000 1.223 283 P CA -0.207 62.966 63.100 0.122 0.000 0.784 283 P CB 0.949 32.697 31.700 0.081 0.000 0.923 284 E N 2.229 122.525 120.200 0.160 0.000 2.097 284 E HA -0.239 4.111 4.350 0.000 0.000 0.196 284 E C 1.968 178.654 176.600 0.142 0.000 1.000 284 E CA 2.060 58.547 56.400 0.145 0.000 0.804 284 E CB -0.708 29.028 29.700 0.060 0.000 0.740 284 E HN 0.511 nan 8.360 nan 0.000 0.454 285 A N 0.579 123.453 122.820 0.089 0.000 1.972 285 A HA -0.088 4.232 4.320 0.000 0.000 0.219 285 A C 2.349 179.940 177.584 0.011 0.000 1.169 285 A CA 1.704 53.775 52.037 0.056 0.000 0.635 285 A CB -0.748 18.277 19.000 0.042 0.000 0.810 285 A HN 0.415 nan 8.150 nan 0.000 0.446 286 A N -1.152 121.637 122.820 -0.051 0.000 2.015 286 A HA 0.258 4.578 4.320 0.000 0.000 0.219 286 A C 0.611 178.011 177.584 -0.307 0.000 1.163 286 A CA 0.257 52.154 52.037 -0.233 0.000 0.646 286 A CB -0.407 18.395 19.000 -0.330 0.000 0.806 286 A HN 0.358 nan 8.150 nan 0.000 0.448 287 F N 0.825 120.729 119.950 -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 0.302 58.260 58.000 -0.069 0.000 1.196 287 F CB 1.233 40.063 39.000 -0.283 0.000 1.163 287 F HN 0.027 nan 8.300 nan 0.000 0.547 288 T N 0.765 115.504 114.554 0.308 0.000 2.824 288 T HA 0.550 4.900 4.350 0.000 0.000 0.282 288 T C -0.240 174.609 174.700 0.248 0.000 0.993 288 T CA -1.214 61.018 62.100 0.220 0.000 0.967 288 T CB 1.155 70.077 68.868 0.089 0.000 0.960 288 T HN 0.481 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 0.227 4.567 4.340 0.000 0.000 0.268 289 R C 1.988 178.246 176.300 -0.070 0.000 1.061 289 R CA -0.049 55.986 56.100 -0.107 0.000 1.133 289 R CB 0.589 30.771 30.300 -0.197 0.000 1.020 289 R HN 0.700 nan 8.270 nan 0.000 0.475 290 V N 0.396 120.238 119.914 -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 1.687 63.944 62.300 -0.072 0.000 1.051 290 V CB -0.681 31.095 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 2.440 178.513 176.094 -0.035 0.000 1.048 291 V CA 2.184 64.453 62.300 -0.052 0.000 1.049 291 V CB -0.864 30.923 31.823 -0.060 0.000 0.672 291 V HN 0.536 nan 8.190 nan 0.000 0.457 292 D N 0.505 120.885 120.400 -0.033 0.000 2.312 292 D HA 0.088 4.728 4.640 0.000 0.000 0.211 292 D C 0.930 177.225 176.300 -0.008 0.000 0.964 292 D CA 0.936 54.928 54.000 -0.014 0.000 0.877 292 D CB 0.211 41.010 40.800 -0.001 0.000 0.924 292 D HN 0.490 nan 8.370 nan 0.000 0.515 293 A N 1.554 124.368 122.820 -0.011 0.000 2.303 293 A HA 0.504 4.824 4.320 0.000 0.000 0.317 293 A C -2.416 175.158 177.584 -0.016 0.000 1.149 293 A CA -1.295 50.735 52.037 -0.011 0.000 0.822 293 A CB 0.668 19.664 19.000 -0.007 0.000 1.131 293 A HN -0.161 nan 8.150 nan 0.000 0.493 294 P HA 0.163 nan 4.420 nan 0.000 0.271 294 P C -0.308 176.981 177.300 -0.018 0.000 1.218 294 P CA -0.020 63.070 63.100 -0.016 0.000 0.780 294 P CB 0.808 32.495 31.700 -0.021 0.000 0.901 295 S N 2.388 118.084 115.700 -0.006 0.000 2.457 295 S HA 0.376 4.846 4.470 0.000 0.000 0.289 295 S C -0.486 174.119 174.600 0.009 0.000 1.163 295 S CA -0.638 57.560 58.200 -0.003 0.000 1.078 295 S CB -0.341 62.859 63.200 0.000 0.000 0.987 295 S HN 0.210 nan 8.310 nan 0.000 0.482 296 L N 5.648 126.873 121.223 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 -0.044 54.808 54.840 0.020 0.000 0.805 296 L CB 0.795 42.848 42.059 -0.009 0.000 1.193 296 L HN 0.871 nan 8.230 nan 0.000 0.426 297 T N -1.619 112.970 114.554 0.059 0.000 2.864 297 T HA 0.376 4.726 4.350 0.000 0.000 0.299 297 T C -0.405 174.330 174.700 0.057 0.000 1.166 297 T CA -0.827 61.300 62.100 0.046 0.000 1.007 297 T CB 2.193 71.080 68.868 0.033 0.000 1.219 297 T HN 0.560 nan 8.240 nan 0.000 0.506 298 D N 0.634 121.056 120.400 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 39.998 40.800 0.019 0.000 1.025 298 D HN 0.595 nan 8.370 nan 0.000 0.419 299 M N 0.503 120.131 119.600 0.048 0.000 2.216 299 M HA 0.216 4.696 4.480 0.000 0.000 0.356 299 M C 0.654 176.974 176.300 0.033 0.000 1.205 299 M CA -0.003 55.331 55.300 0.057 0.000 1.122 299 M CB 1.721 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 1.883 117.602 115.700 0.031 0.000 2.546 300 S HA 0.646 5.116 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 2.043 65.248 63.200 0.008 0.000 1.094 300 S HN 0.900 nan 8.310 nan 0.000 0.474 301 c N 2.862 121.447 118.600 -0.026 0.000 2.482 301 c HA 0.826 5.396 4.570 0.000 0.000 0.317 301 c C -1.026 173.031 174.090 -0.055 0.000 1.197 301 c CA -0.174 56.121 56.329 -0.056 0.000 1.432 301 c CB 0.347 42.772 42.510 -0.141 0.000 2.062 301 c HN 1.087 nan 8.230 nan 0.000 0.471 302 E N 4.157 124.345 120.200 -0.021 0.000 2.248 302 E HA 0.634 4.984 4.350 0.000 0.000 0.267 302 E C -1.660 174.966 176.600 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 4.621 124.574 119.914 0.065 0.000 2.275 303 V HA 0.192 4.312 4.120 0.000 0.000 0.272 303 V C -1.361 174.808 176.094 0.126 0.000 1.028 303 V CA -1.106 61.286 62.300 0.152 0.000 0.810 303 V CB 0.764 32.723 31.823 0.226 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 0.596 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 -1.025 121.851 122.820 0.094 0.000 2.459 305 A HA 0.585 4.905 4.320 0.000 0.000 0.296 305 A C -1.436 176.174 177.584 0.043 0.000 1.039 305 A CA -0.478 51.601 52.037 0.070 0.000 0.698 305 A CB 0.987 20.009 19.000 0.037 0.000 1.261 305 A HN 0.179 nan 8.150 nan 0.000 0.405 306 c N 1.377 120.001 118.600 0.041 0.000 2.891 306 c HA 0.870 5.440 4.570 0.000 0.000 0.342 306 c C -0.663 173.414 174.090 -0.023 0.000 1.126 306 c CA 0.080 56.390 56.329 -0.032 0.000 1.322 306 c CB 1.230 43.775 42.510 0.058 0.000 1.763 306 c HN 0.963 nan 8.230 nan 0.000 0.491 307 T N 3.515 118.014 114.554 -0.091 0.000 2.949 307 T HA 0.352 4.702 4.350 0.000 0.000 0.300 307 T C -0.876 173.746 174.700 -0.130 0.000 0.988 307 T CA -0.258 61.775 62.100 -0.113 0.000 0.993 307 T CB 0.504 69.305 68.868 -0.112 0.000 0.984 307 T HN 0.833 nan 8.240 nan 0.000 0.442 308 H N 1.237 120.275 119.070 -0.054 0.000 3.015 308 H HA 0.666 5.222 4.556 0.000 0.000 0.268 308 H C 0.222 175.513 175.328 -0.062 0.000 1.113 308 H CA -0.551 55.464 56.048 -0.056 0.000 1.479 308 H CB 0.106 29.853 29.762 -0.025 0.000 1.493 308 H HN 0.490 nan 8.280 nan 0.000 0.486 309 S N 1.628 117.306 115.700 -0.037 0.000 2.752 309 S HA 0.317 4.787 4.470 0.000 0.000 0.284 309 S C 0.600 175.132 174.600 -0.113 0.000 1.189 309 S CA -0.505 57.651 58.200 -0.072 0.000 0.835 309 S CB 1.201 64.330 63.200 -0.118 0.000 1.192 309 S HN 0.420 nan 8.310 nan 0.000 0.506 310 S N 1.533 117.156 115.700 -0.129 0.000 2.402 310 S HA -0.011 4.459 4.470 0.000 0.000 0.229 310 S C 0.729 175.130 174.600 -0.331 0.000 1.021 310 S CA 1.480 59.565 58.200 -0.192 0.000 0.974 310 S CB -0.746 62.355 63.200 -0.165 0.000 0.800 310 S HN 0.879 nan 8.310 nan 0.000 0.484 311 D N 0.054 120.263 120.400 -0.319 0.000 2.506 311 D HA 0.119 4.759 4.640 0.000 0.000 0.272 311 D C -0.699 175.330 176.300 -0.452 0.000 1.214 311 D CA -0.826 52.935 54.000 -0.399 0.000 1.067 311 D CB 0.015 40.687 40.800 -0.213 0.000 1.117 311 D HN 0.130 nan 8.370 nan 0.000 0.578 312 F N -0.055 119.813 119.950 -0.137 0.000 2.679 312 F HA 0.355 4.882 4.527 0.000 0.000 0.351 312 F C 1.719 177.395 175.800 -0.207 0.000 1.279 312 F CA -0.367 57.533 58.000 -0.166 0.000 1.227 312 F CB 0.291 39.216 39.000 -0.124 0.000 1.623 312 F HN 0.514 nan 8.300 nan 0.000 0.666 313 G N 1.142 109.844 108.800 -0.163 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 0.797 175.515 174.900 -0.303 0.000 1.157 313 G CA 0.126 45.114 45.100 -0.187 0.000 0.779 313 G HN 0.694 nan 8.290 nan 0.000 0.539 314 G N -0.465 107.973 108.800 -0.604 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 -1.336 173.149 174.900 -0.692 0.000 1.127 314 G CA -0.308 44.110 45.100 -1.136 0.000 0.885 314 G HN 0.108 nan 8.290 nan 0.000 0.477 315 V N 0.923 120.716 119.914 -0.201 0.000 2.487 315 V HA 0.772 4.892 4.120 0.000 0.000 0.298 315 V C 0.101 176.401 176.094 0.344 0.000 1.028 315 V CA -0.676 61.682 62.300 0.097 0.000 0.860 315 V CB 1.391 33.241 31.823 0.046 0.000 0.991 315 V HN 1.149 nan 8.190 nan 0.000 0.427 316 A N 5.778 128.821 122.820 0.371 0.000 2.374 316 A HA 0.901 5.221 4.320 0.000 0.000 0.305 316 A C -1.019 176.664 177.584 0.164 0.000 1.053 316 A CA -0.486 51.729 52.037 0.298 0.000 0.726 316 A CB 1.118 20.314 19.000 0.326 0.000 1.229 316 A HN 0.760 nan 8.150 nan 0.000 0.431 317 I N 2.947 123.583 120.570 0.109 0.000 2.330 317 I HA 0.347 4.517 4.170 0.000 0.000 0.289 317 I C -0.816 175.340 176.117 0.065 0.000 1.001 317 I CA -0.147 61.202 61.300 0.081 0.000 1.193 317 I CB 1.308 39.345 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 -0.033 176.172 176.117 0.147 0.000 0.999 318 I CA -0.565 60.791 61.300 0.093 0.000 1.163 318 I CB 0.912 38.964 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 -1.129 175.538 176.600 0.111 0.000 1.027 319 K CA -0.469 55.841 56.287 0.038 0.000 0.932 319 K CB 1.313 33.802 32.500 -0.018 0.000 1.032 319 K HN 0.516 nan 8.250 nan 0.000 0.466 320 Y N -1.676 118.624 120.300 -0.000 0.000 2.644 320 Y HA 0.716 5.266 4.550 0.000 0.000 0.338 320 Y C -1.483 174.416 175.900 -0.001 0.000 1.119 320 Y CA -1.522 56.578 58.100 -0.000 0.000 1.060 320 Y CB 1.473 39.934 38.460 0.001 0.000 1.294 320 Y HN 0.418 nan 8.280 nan 0.000 0.472 321 A N 1.440 124.380 122.820 0.200 0.000 2.702 321 A HA 0.799 5.119 4.320 0.000 0.000 0.305 321 A C -0.889 176.802 177.584 0.178 0.000 1.213 321 A CA -0.222 51.883 52.037 0.114 0.000 0.745 321 A CB -0.307 18.719 19.000 0.043 0.000 1.161 321 A HN 1.380 nan 8.150 nan 0.000 0.445 322 A N 1.436 124.414 122.820 0.263 0.000 2.331 322 A HA 0.568 4.888 4.320 0.000 0.000 0.283 322 A C 1.430 179.070 177.584 0.093 0.000 1.142 322 A CA 0.240 52.382 52.037 0.175 0.000 0.812 322 A CB 0.292 19.417 19.000 0.208 0.000 1.074 322 A HN 1.756 nan 8.150 nan 0.000 0.497 323 S N 1.910 117.642 115.700 0.053 0.000 2.383 323 S HA -0.052 4.418 4.470 0.000 0.000 0.227 323 S C 0.726 175.343 174.600 0.029 0.000 1.026 323 S CA 1.290 59.509 58.200 0.032 0.000 0.981 323 S CB -0.450 62.760 63.200 0.017 0.000 0.818 323 S HN 0.901 nan 8.310 nan 0.000 0.472 324 K N -0.123 120.294 120.400 0.029 0.000 2.499 324 K HA 0.519 4.839 4.320 0.000 0.000 0.277 324 K C -1.425 175.193 176.600 0.029 0.000 1.025 324 K CA -1.200 55.101 56.287 0.024 0.000 0.900 324 K CB 1.388 33.895 32.500 0.011 0.000 1.494 324 K HN -0.038 nan 8.250 nan 0.000 0.442 325 K N 0.140 120.554 120.400 0.024 0.000 2.174 325 K HA 0.527 4.847 4.320 0.000 0.000 0.275 325 K C -0.588 176.015 176.600 0.006 0.000 1.015 325 K CA -0.004 56.297 56.287 0.023 0.000 0.933 325 K CB 1.016 33.530 32.500 0.023 0.000 1.025 325 K HN 0.840 nan 8.250 nan 0.000 0.463 326 G N 2.311 111.109 108.800 -0.003 0.000 2.316 326 G HA2 0.105 4.065 3.960 0.000 0.000 0.296 326 G HA3 0.105 4.065 3.960 0.000 0.000 0.296 326 G C -1.854 173.027 174.900 -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 -0.627 119.751 120.400 -0.036 0.000 2.276 327 K HA 0.625 4.945 4.320 0.000 0.000 0.283 327 K C -0.516 176.051 176.600 -0.056 0.000 1.044 327 K CA -0.068 56.191 56.287 -0.048 0.000 0.944 327 K CB 1.230 33.701 32.500 -0.048 0.000 1.012 327 K HN 0.527 nan 8.250 nan 0.000 0.472 328 c N 2.632 121.190 118.600 -0.070 0.000 2.455 328 c HA 0.704 5.274 4.570 0.000 0.000 0.320 328 c C -0.019 174.038 174.090 -0.056 0.000 1.226 328 c CA -1.050 55.236 56.329 -0.073 0.000 1.569 328 c CB 1.132 43.572 42.510 -0.116 0.000 2.200 328 c HN 0.873 nan 8.230 nan 0.000 0.491 329 A N 2.954 125.752 122.820 -0.036 0.000 2.363 329 A HA 0.651 4.971 4.320 0.000 0.000 0.270 329 A C -0.462 177.128 177.584 0.010 0.000 1.121 329 A CA -0.127 51.901 52.037 -0.014 0.000 0.800 329 A CB 0.326 19.319 19.000 -0.011 0.000 1.052 329 A HN 0.768 nan 8.150 nan 0.000 0.493 330 V N 4.275 124.210 119.914 0.034 0.000 2.417 330 V HA 0.450 4.570 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 3.029 331 H HA 0.343 4.899 4.556 0.000 0.000 0.358 331 H C -0.878 174.485 175.328 0.058 0.000 1.129 331 H CA -0.312 55.762 56.048 0.044 0.000 1.230 331 H CB 2.433 32.221 29.762 0.043 0.000 1.827 331 H HN 0.616 nan 8.280 nan 0.000 0.530 332 S N 3.996 119.473 115.700 -0.373 0.000 2.474 332 S HA 0.109 4.579 4.470 0.000 0.000 0.276 332 S C 1.286 175.832 174.600 -0.091 0.000 1.227 332 S CA -0.663 57.435 58.200 -0.171 0.000 1.050 332 S CB 0.274 63.352 63.200 -0.203 0.000 0.939 332 S HN 0.547 nan 8.310 nan 0.000 0.490 333 M N 3.510 123.149 119.600 0.065 0.000 2.595 333 M HA 0.076 4.556 4.480 0.000 0.000 0.248 333 M C 0.440 176.792 176.300 0.087 0.000 1.119 333 M CA 0.526 55.894 55.300 0.113 0.000 1.079 333 M CB -1.064 31.603 32.600 0.112 0.000 1.472 333 M HN 0.461 nan 8.290 nan 0.000 0.501 334 T N 1.331 115.924 114.554 0.065 0.000 2.758 334 T HA 0.282 4.632 4.350 0.000 0.000 0.285 334 T C 1.107 175.817 174.700 0.017 0.000 0.981 334 T CA -0.560 61.575 62.100 0.059 0.000 0.965 334 T CB 1.175 70.101 68.868 0.097 0.000 0.927 334 T HN 0.170 nan 8.240 nan 0.000 0.448 335 N N 2.075 120.793 118.700 0.030 0.000 2.453 335 N HA -0.066 4.674 4.740 0.000 0.000 0.183 335 N C 1.915 177.428 175.510 0.005 0.000 1.041 335 N CA 0.468 53.532 53.050 0.024 0.000 0.900 335 N CB -0.037 38.474 38.487 0.041 0.000 0.961 335 N HN 0.713 nan 8.380 nan 0.000 0.443 336 A N 0.749 123.568 122.820 -0.002 0.000 2.014 336 A HA 0.016 4.336 4.320 0.000 0.000 0.218 336 A C 1.184 178.737 177.584 -0.052 0.000 1.163 336 A CA 0.689 52.718 52.037 -0.013 0.000 0.652 336 A CB -0.055 18.947 19.000 0.003 0.000 0.808 336 A HN 0.148 nan 8.150 nan 0.000 0.449 337 V N -1.974 117.873 119.914 -0.110 0.000 2.769 337 V HA 0.769 4.889 4.120 0.000 0.000 0.312 337 V C -0.913 175.093 176.094 -0.147 0.000 1.061 337 V CA -0.255 61.928 62.300 -0.196 0.000 0.931 337 V CB 2.016 33.514 31.823 -0.542 0.000 1.010 337 V HN 0.138 nan 8.190 nan 0.000 0.433 338 T N 6.325 120.846 114.554 -0.055 0.000 2.848 338 T HA 0.651 5.001 4.350 0.000 0.000 0.285 338 T C -0.408 174.410 174.700 0.197 0.000 0.995 338 T CA -0.185 61.936 62.100 0.034 0.000 0.970 338 T CB 1.317 70.231 68.868 0.077 0.000 0.976 338 T HN 0.703 nan 8.240 nan 0.000 0.441 339 I N 2.579 123.212 120.570 0.105 0.000 2.353 339 I HA 0.393 4.563 4.170 0.000 0.000 0.293 339 I C 1.845 177.938 176.117 -0.041 0.000 0.992 339 I CA -0.828 60.523 61.300 0.085 0.000 1.268 339 I CB 1.366 39.380 38.000 0.022 0.000 1.387 339 I HN 0.602 nan 8.210 nan 0.000 0.478 340 R N 4.468 124.703 120.500 -0.442 0.000 2.073 340 R HA -0.088 4.252 4.340 0.000 0.000 0.234 340 R C 0.356 176.449 176.300 -0.346 0.000 1.134 340 R CA 1.149 56.730 56.100 -0.866 0.000 0.952 340 R CB 0.158 29.641 30.300 -1.361 0.000 0.850 340 R HN 0.697 nan 8.270 nan 0.000 0.433 341 E N -0.396 119.677 120.200 -0.212 0.000 2.283 341 E HA 0.176 4.526 4.350 0.000 0.000 0.278 341 E C -0.205 176.368 176.600 -0.044 0.000 1.027 341 E CA 0.250 56.585 56.400 -0.109 0.000 0.843 341 E CB 1.719 31.369 29.700 -0.083 0.000 1.062 341 E HN 0.231 nan 8.360 nan 0.000 0.401 342 A N 2.970 125.775 122.820 -0.024 0.000 2.063 342 A HA 0.025 4.345 4.320 0.000 0.000 0.211 342 A C 0.733 178.314 177.584 -0.005 0.000 1.177 342 A CA 0.478 52.521 52.037 0.010 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 -0.356 119.829 120.200 -0.025 0.000 2.308 343 E HA 0.540 4.890 4.350 0.000 0.000 0.275 343 E C -1.738 174.839 176.600 -0.038 0.000 0.890 343 E CA -0.730 55.649 56.400 -0.035 0.000 0.754 343 E CB 1.771 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 -0.309 120.234 120.570 -0.045 0.000 2.730 344 I HA 0.498 4.668 4.170 0.000 0.000 0.298 344 I C -0.603 175.484 176.117 -0.050 0.000 1.089 344 I CA -0.734 60.540 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 -1.223 175.372 176.600 -0.009 0.000 1.043 345 E CA -0.549 55.840 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 5.026 124.915 119.914 -0.042 0.000 2.567 346 V HA 0.093 4.213 4.120 0.000 0.000 0.289 346 V C 0.581 176.726 176.094 0.085 0.000 1.049 346 V CA 0.084 62.356 62.300 -0.048 0.000 0.969 346 V CB 1.543 33.239 31.823 -0.213 0.000 0.995 346 V HN 0.807 nan 8.190 nan 0.000 0.471 347 E N 2.707 123.050 120.200 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 0.933 57.433 56.400 0.165 0.000 1.096 347 E CB 0.805 30.579 29.700 0.123 0.000 2.013 347 E HN 0.789 nan 8.360 nan 0.000 0.537 348 G N 1.468 110.362 108.800 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 -0.522 174.368 174.900 -0.017 0.000 1.280 348 G CA -0.110 45.038 45.100 0.080 0.000 1.236 348 G HN 0.200 nan 8.290 nan 0.000 0.731 349 N N 1.270 119.910 118.700 -0.100 0.000 3.250 349 N HA 0.283 5.023 4.740 0.000 0.000 0.307 349 N C -0.160 175.174 175.510 -0.292 0.000 1.355 349 N CA 0.111 53.052 53.050 -0.181 0.000 1.192 349 N CB 1.273 39.703 38.487 -0.095 0.000 1.478 349 N HN 0.242 nan 8.380 nan 0.000 0.543 350 S N 0.405 115.768 115.700 -0.562 0.000 2.776 350 S HA 0.486 4.956 4.470 0.000 0.000 0.306 350 S C -0.868 173.241 174.600 -0.818 0.000 1.114 350 S CA -0.541 57.341 58.200 -0.530 0.000 0.973 350 S CB 1.232 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 0.578 120.175 119.800 -0.338 0.000 2.423 351 Q HA 0.736 5.076 4.340 0.000 0.000 0.278 351 Q C -1.306 174.805 176.000 0.186 0.000 1.097 351 Q CA -1.063 54.698 55.803 -0.070 0.000 0.809 351 Q CB 1.428 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 -1.541 119.843 121.223 0.267 0.000 2.341 352 L HA 0.656 4.996 4.340 0.000 0.000 0.267 352 L C -0.825 176.113 176.870 0.114 0.000 1.009 352 L CA -0.812 54.141 54.840 0.189 0.000 0.819 352 L CB 2.222 44.380 42.059 0.165 0.000 1.323 352 L HN 0.775 nan 8.230 nan 0.000 0.425 353 Q N 2.791 122.640 119.800 0.082 0.000 2.331 353 Q HA 0.699 5.039 4.340 0.000 0.000 0.267 353 Q C -1.273 174.765 176.000 0.064 0.000 1.006 353 Q CA -0.772 55.075 55.803 0.073 0.000 0.818 353 Q CB 2.065 30.836 28.738 0.056 0.000 1.276 353 Q HN 0.821 nan 8.270 nan 0.000 0.450 354 I N -0.583 120.044 120.570 0.095 0.000 2.740 354 I HA 0.644 4.814 4.170 0.000 0.000 0.303 354 I C -0.686 175.511 176.117 0.133 0.000 1.044 354 I CA -0.751 60.605 61.300 0.093 0.000 1.064 354 I CB 2.491 40.556 38.000 0.109 0.000 1.249 354 I HN 0.256 nan 8.210 nan 0.000 0.433 355 S N 3.895 119.626 115.700 0.051 0.000 2.449 355 S HA 0.739 5.209 4.470 0.000 0.000 0.310 355 S C -0.743 173.942 174.600 0.141 0.000 1.096 355 S CA -0.516 57.700 58.200 0.026 0.000 1.095 355 S CB 0.866 63.989 63.200 -0.128 0.000 1.007 355 S HN 0.565 nan 8.310 nan 0.000 0.474 356 F N 0.141 120.173 119.950 0.137 0.000 2.577 356 F HA 0.865 5.392 4.527 0.000 0.000 0.318 356 F C -0.295 175.620 175.800 0.193 0.000 1.065 356 F CA -0.994 57.109 58.000 0.172 0.000 0.929 356 F CB 1.365 40.294 39.000 -0.117 0.000 1.237 356 F HN 0.399 nan 8.300 nan 0.000 0.468 357 S N 1.323 117.141 115.700 0.197 0.000 2.502 357 S HA 0.731 5.201 4.470 0.000 0.000 0.304 357 S C -0.919 173.654 174.600 -0.045 0.000 1.097 357 S CA -0.170 57.940 58.200 -0.150 0.000 1.045 357 S CB 1.331 64.186 63.200 -0.576 0.000 1.019 357 S HN 1.084 nan 8.310 nan 0.000 0.481 358 T N 2.294 116.826 114.554 -0.037 0.000 2.868 358 T HA 0.686 5.036 4.350 0.000 0.000 0.306 358 T C 0.211 174.927 174.700 0.026 0.000 1.224 358 T CA 0.189 62.295 62.100 0.010 0.000 1.012 358 T CB 1.354 70.269 68.868 0.078 0.000 1.221 358 T HN 0.701 nan 8.240 nan 0.000 0.499 359 A N 2.070 124.897 122.820 0.011 0.000 2.229 359 A HA 0.524 4.844 4.320 0.000 0.000 0.211 359 A C 0.272 177.778 177.584 -0.130 0.000 1.193 359 A CA 0.056 52.097 52.037 0.006 0.000 0.879 359 A CB -0.110 18.886 19.000 -0.007 0.000 0.911 359 A HN 0.553 nan 8.150 nan 0.000 0.492 360 L N -0.183 120.982 121.223 -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 0.440 55.196 54.840 -0.139 0.000 0.832 360 L CB 1.152 43.190 42.059 -0.036 0.000 1.124 360 L HN 0.262 nan 8.230 nan 0.000 0.454 361 A N 1.671 124.332 122.820 -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 52.820 52.037 -0.154 0.000 0.628 361 A CB -0.110 18.816 19.000 -0.124 0.000 0.816 361 A HN 0.610 nan 8.150 nan 0.000 0.444 362 S N 0.431 116.123 115.700 -0.014 0.000 2.505 362 S HA 0.589 5.059 4.470 0.000 0.000 0.280 362 S C -0.259 174.374 174.600 0.054 0.000 1.197 362 S CA -0.177 58.037 58.200 0.024 0.000 1.138 362 S CB 0.967 64.178 63.200 0.019 0.000 1.010 362 S HN 0.630 nan 8.310 nan 0.000 0.480 363 A N 3.032 125.916 122.820 0.106 0.000 2.316 363 A HA 0.558 4.878 4.320 0.000 0.000 0.311 363 A C -0.067 177.629 177.584 0.186 0.000 1.339 363 A CA -0.512 51.632 52.037 0.178 0.000 0.960 363 A CB 0.154 19.320 19.000 0.277 0.000 1.152 363 A HN 0.583 nan 8.150 nan 0.000 0.547 364 E N 1.994 122.279 120.200 0.142 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 56.432 56.400 0.048 0.000 0.760 364 E CB 0.568 30.345 29.700 0.128 0.000 1.106 364 E HN 0.539 nan 8.360 nan 0.000 0.408 365 F N 0.251 120.020 119.950 -0.301 0.000 2.613 365 F HA 0.645 5.172 4.527 0.000 0.000 0.310 365 F C -0.706 174.931 175.800 -0.273 0.000 1.085 365 F CA -1.279 56.577 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 1.893 122.410 120.500 0.028 0.000 2.338 366 R HA 0.721 5.061 4.340 0.000 0.000 0.317 366 R C -1.524 174.813 176.300 0.062 0.000 0.968 366 R CA -1.097 55.004 56.100 0.001 0.000 0.849 366 R CB 2.234 32.578 30.300 0.072 0.000 1.128 366 R HN 0.615 nan 8.270 nan 0.000 0.448 367 V N 3.321 123.245 119.914 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 1.424 33.276 31.823 0.047 0.000 0.985 367 V HN 0.695 nan 8.190 nan 0.000 0.443 368 Q N 3.981 123.824 119.800 0.072 0.000 2.390 368 Q HA 0.470 4.810 4.340 0.000 0.000 0.249 368 Q C -1.292 174.735 176.000 0.046 0.000 0.996 368 Q CA -0.372 55.469 55.803 0.064 0.000 0.899 368 Q CB 1.484 30.276 28.738 0.090 0.000 1.216 368 Q HN 0.650 nan 8.270 nan 0.000 0.465 369 V N 4.880 124.799 119.914 0.009 0.000 2.333 369 V HA 0.167 4.287 4.120 0.000 0.000 0.274 369 V C 0.840 176.911 176.094 -0.038 0.000 1.028 369 V CA -0.518 61.764 62.300 -0.030 0.000 0.851 369 V CB 0.064 31.841 31.823 -0.077 0.000 1.000 369 V HN 1.152 nan 8.190 nan 0.000 0.456 370 c N 4.042 122.622 118.600 -0.032 0.000 1.690 370 c HA -0.278 4.292 4.570 0.000 0.000 0.095 370 c C 2.286 176.372 174.090 -0.008 0.000 0.715 370 c CA 1.273 57.586 56.329 -0.027 0.000 0.789 370 c CB -1.594 40.889 42.510 -0.045 0.000 3.214 370 c HN 0.883 nan 8.230 nan 0.000 1.074 371 S N 0.035 115.729 115.700 -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 0.504 63.699 63.200 -0.008 0.000 0.870 371 S HN 0.793 nan 8.310 nan 0.000 0.494 372 T N 2.091 116.647 114.554 0.003 0.000 2.856 372 T HA 0.458 4.808 4.350 0.000 0.000 0.283 372 T C -0.561 174.149 174.700 0.016 0.000 1.008 372 T CA -0.612 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 1.009 120.823 119.800 0.022 0.000 2.235 373 Q HA 0.723 5.063 4.340 0.000 0.000 0.256 373 Q C -1.105 174.909 176.000 0.023 0.000 0.951 373 Q CA -0.808 55.012 55.803 0.028 0.000 0.890 373 Q CB 2.390 31.151 28.738 0.038 0.000 1.279 373 Q HN 0.434 nan 8.270 nan 0.000 0.444 374 V N 2.148 122.071 119.914 0.014 0.000 2.638 374 V HA 0.262 4.382 4.120 0.000 0.000 0.306 374 V C -1.478 174.595 176.094 -0.035 0.000 1.052 374 V CA -0.627 61.674 62.300 0.001 0.000 0.885 374 V CB 1.730 33.550 31.823 -0.005 0.000 0.999 374 V HN 0.862 nan 8.190 nan 0.000 0.424 375 H N 5.461 124.462 119.070 -0.114 0.000 2.646 375 H HA 0.536 5.092 4.556 0.000 0.000 0.325 375 H C -0.540 174.619 175.328 -0.281 0.000 1.075 375 H CA 0.148 56.089 56.048 -0.179 0.000 1.421 375 H CB 0.763 30.451 29.762 -0.123 0.000 1.461 375 H HN 0.804 nan 8.280 nan 0.000 0.525 376 c N 4.787 122.774 118.600 -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 -0.687 55.023 56.329 -1.032 0.000 1.543 376 c CB 0.035 41.604 42.510 -1.567 0.000 2.211 376 c HN 0.948 nan 8.230 nan 0.000 0.493 377 A N 2.620 125.148 122.820 -0.486 0.000 2.258 377 A HA 0.842 5.162 4.320 0.000 0.000 0.316 377 A C -0.228 177.294 177.584 -0.104 0.000 1.279 377 A CA -0.191 51.713 52.037 -0.221 0.000 0.876 377 A CB 0.512 19.485 19.000 -0.044 0.000 1.170 377 A HN 1.275 nan 8.150 nan 0.000 0.520 378 A N 2.303 125.121 122.820 -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 -0.424 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 2.247 122.474 120.200 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 0.414 30.085 29.700 -0.050 0.000 1.153 379 E HN 0.732 nan 8.360 nan 0.000 0.428 380 c N 3.319 121.848 118.600 -0.118 0.000 2.452 380 c HA 0.389 4.959 4.570 0.000 0.000 0.379 380 c C 0.252 174.277 174.090 -0.108 0.000 1.275 380 c CA -0.638 55.639 56.329 -0.086 0.000 2.056 380 c CB -0.502 42.092 42.510 0.139 0.000 2.506 380 c HN 0.712 nan 8.230 nan 0.000 0.560 381 H N 1.474 120.603 119.070 0.099 0.000 2.525 381 H HA 0.419 4.975 4.556 0.000 0.000 0.340 381 H C -2.340 172.808 175.328 -0.301 0.000 1.168 381 H CA -1.475 54.579 56.048 0.009 0.000 1.247 381 H CB 0.463 30.217 29.762 -0.014 0.000 1.568 381 H HN 0.421 nan 8.280 nan 0.000 0.536 382 P HA -0.009 nan 4.420 nan 0.000 0.271 382 P C -1.948 175.186 177.300 -0.276 0.000 1.218 382 P CA -1.059 61.807 63.100 -0.389 0.000 0.780 382 P CB 0.178 31.852 31.700 -0.043 0.000 0.901 383 P HA -0.127 nan 4.420 nan 0.000 0.303 383 P C 0.248 177.455 177.300 -0.156 0.000 1.403 383 P CA 1.096 64.083 63.100 -0.189 0.000 0.887 383 P CB 0.324 31.934 31.700 -0.151 0.000 1.583 384 K N -3.756 116.555 120.400 -0.148 0.000 2.604 384 K HA 0.218 4.538 4.320 0.000 0.000 0.201 384 K C -0.118 176.381 176.600 -0.168 0.000 1.733 384 K CA 0.041 56.238 56.287 -0.150 0.000 1.115 384 K CB -0.362 32.078 32.500 -0.100 0.000 1.532 384 K HN 0.056 nan 8.250 nan 0.000 0.595 385 D N 1.433 121.756 120.400 -0.128 0.000 2.473 385 D HA 0.209 4.849 4.640 0.000 0.000 0.226 385 D C 0.447 176.717 176.300 -0.049 0.000 1.089 385 D CA -0.398 53.556 54.000 -0.078 0.000 0.883 385 D CB 0.415 41.199 40.800 -0.028 0.000 1.029 385 D HN 0.155 nan 8.370 nan 0.000 0.517 386 H N 2.672 121.741 119.070 -0.001 0.000 2.267 386 H HA -0.155 4.401 4.556 0.000 0.000 0.291 386 H C 0.677 176.009 175.328 0.007 0.000 1.094 386 H CA 1.148 57.198 56.048 0.004 0.000 1.227 386 H CB 0.339 30.103 29.762 0.003 0.000 1.351 386 H HN 0.416 nan 8.280 nan 0.000 0.483 387 I N 0.918 121.574 120.570 0.143 0.000 2.359 387 I HA 0.173 4.343 4.170 0.000 0.000 0.294 387 I C 0.321 176.471 176.117 0.056 0.000 0.987 387 I CA -0.340 61.006 61.300 0.078 0.000 1.225 387 I CB 1.928 39.959 38.000 0.052 0.000 1.366 387 I HN -0.146 nan 8.210 nan 0.000 0.466 388 V N 6.156 126.105 119.914 0.059 0.000 2.815 388 V HA 0.407 4.527 4.120 0.000 0.000 0.314 388 V C 0.291 176.428 176.094 0.071 0.000 1.064 388 V CA -0.589 61.754 62.300 0.072 0.000 0.952 388 V CB 2.307 34.190 31.823 0.100 0.000 1.020 388 V HN 0.935 nan 8.190 nan 0.000 0.439 389 N N 3.730 122.476 118.700 0.078 0.000 2.273 389 N HA 0.175 4.915 4.740 0.000 0.000 0.231 389 N C 0.325 175.924 175.510 0.148 0.000 1.134 389 N CA -0.188 52.897 53.050 0.058 0.000 0.856 389 N CB 0.073 38.579 38.487 0.032 0.000 1.068 389 N HN 0.613 nan 8.380 nan 0.000 0.510 390 Y N -1.015 119.277 120.300 -0.014 0.000 2.730 390 Y HA -0.330 4.220 4.550 0.000 0.000 0.479 390 Y C -0.751 175.139 175.900 -0.017 0.000 1.088 390 Y CA 1.213 59.302 58.100 -0.018 0.000 2.941 390 Y CB -2.194 36.256 38.460 -0.017 0.000 1.051 390 Y HN 0.475 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