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_F 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 -0.024 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 -0.618 55.531 56.400 -0.419 0.000 0.817 2 E CB 0.546 30.078 29.700 -0.280 0.000 1.078 2 E HN 0.675 nan 8.360 nan 0.000 0.396 3 H N 3.420 122.292 119.070 -0.329 0.000 2.556 3 H HA 0.351 4.907 4.556 0.000 0.000 0.310 3 H C -1.329 173.935 175.328 -0.108 0.000 1.057 3 H CA -0.551 55.404 56.048 -0.156 0.000 1.264 3 H CB 0.782 30.576 29.762 0.054 0.000 1.404 3 H HN 0.172 nan 8.280 nan 0.000 0.462 4 V N 5.630 125.250 119.914 -0.490 0.000 2.417 4 V HA 0.435 4.555 4.120 0.000 0.000 0.291 4 V C 0.256 176.102 176.094 -0.414 0.000 1.024 4 V CA -0.464 61.633 62.300 -0.339 0.000 0.861 4 V CB 1.350 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 3.704 118.106 114.554 -0.252 0.000 2.841 5 T HA 0.744 5.094 4.350 0.000 0.000 0.296 5 T C -1.652 173.004 174.700 -0.073 0.000 1.166 5 T CA -0.337 61.673 62.100 -0.149 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 3.921 123.797 119.914 -0.063 0.000 2.525 6 V HA 0.610 4.730 4.120 0.000 0.000 0.299 6 V C -0.235 175.786 176.094 -0.122 0.000 1.034 6 V CA -0.810 61.447 62.300 -0.071 0.000 0.863 6 V CB 1.159 32.945 31.823 -0.063 0.000 0.999 6 V HN 0.851 nan 8.190 nan 0.000 0.423 7 I N 3.066 123.539 120.570 -0.161 0.000 2.603 7 I HA 0.804 4.974 4.170 0.000 0.000 0.300 7 I C -2.768 173.178 176.117 -0.285 0.000 1.017 7 I CA -2.778 58.307 61.300 -0.358 0.000 1.098 7 I CB 2.304 40.044 38.000 -0.432 0.000 1.279 7 I HN 0.340 nan 8.210 nan 0.000 0.437 8 P HA 0.093 nan 4.420 nan 0.000 0.271 8 P C -0.799 176.475 177.300 -0.042 0.000 1.218 8 P CA -0.193 62.824 63.100 -0.138 0.000 0.780 8 P CB 0.375 32.030 31.700 -0.075 0.000 0.901 9 N N 1.606 120.293 118.700 -0.021 0.000 2.971 9 N HA 0.060 4.800 4.740 0.000 0.000 0.294 9 N C -1.084 174.454 175.510 0.047 0.000 1.210 9 N CA 0.338 53.397 53.050 0.015 0.000 1.157 9 N CB -0.876 37.607 38.487 -0.005 0.000 1.450 9 N HN 0.177 nan 8.380 nan 0.000 0.527 10 T N 1.198 115.824 114.554 0.121 0.000 2.881 10 T HA 0.273 4.623 4.350 0.000 0.000 0.291 10 T C -0.218 174.577 174.700 0.158 0.000 0.990 10 T CA -0.573 61.615 62.100 0.146 0.000 0.976 10 T CB 1.371 70.351 68.868 0.186 0.000 0.970 10 T HN -0.092 nan 8.240 nan 0.000 0.438 11 V N 2.564 122.544 119.914 0.109 0.000 2.649 11 V HA 0.565 4.685 4.120 0.000 0.000 0.292 11 V C 1.408 177.547 176.094 0.074 0.000 1.055 11 V CA 0.861 63.212 62.300 0.084 0.000 1.023 11 V CB 0.985 32.845 31.823 0.061 0.000 0.992 11 V HN 1.267 nan 8.190 nan 0.000 0.480 12 G N 3.698 112.523 108.800 0.042 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 -0.149 174.722 174.900 -0.049 0.000 0.989 12 G CA 0.040 45.150 45.100 0.017 0.000 0.682 12 G HN 0.836 nan 8.290 nan 0.000 0.522 13 V N 1.564 121.411 119.914 -0.112 0.000 2.326 13 V HA 0.478 4.598 4.120 0.000 0.000 0.281 13 V C -2.041 173.732 176.094 -0.534 0.000 1.015 13 V CA -1.813 60.290 62.300 -0.328 0.000 0.823 13 V CB 1.906 33.511 31.823 -0.364 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 -1.338 175.769 177.300 -0.321 0.000 1.262 14 P CA -0.120 62.842 63.100 -0.230 0.000 0.773 14 P CB 0.251 31.917 31.700 -0.056 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 -0.636 57.523 58.100 0.099 0.000 1.093 15 Y CB 1.762 40.276 38.460 0.090 0.000 1.201 15 Y HN 0.049 nan 8.280 nan 0.000 0.455 16 K N 2.028 122.609 120.400 0.302 0.000 2.213 16 K HA 0.413 4.733 4.320 0.000 0.000 0.270 16 K C -0.577 176.219 176.600 0.326 0.000 1.002 16 K CA -0.410 56.044 56.287 0.279 0.000 0.868 16 K CB 1.962 34.619 32.500 0.263 0.000 1.093 16 K HN 0.656 nan 8.250 nan 0.000 0.454 17 T N 3.011 117.708 114.554 0.239 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 -0.041 0.000 0.990 17 T CA -0.767 61.443 62.100 0.184 0.000 0.960 17 T CB 0.611 69.647 68.868 0.280 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 -0.205 0.000 2.260 18 L HA 0.595 4.935 4.340 0.000 0.000 0.289 18 L C -0.721 176.049 176.870 -0.168 0.000 1.057 18 L CA -0.169 54.443 54.840 -0.379 0.000 0.811 18 L CB 0.821 42.461 42.059 -0.698 0.000 1.184 18 L HN 0.440 nan 8.230 nan 0.000 0.429 19 V N 5.265 125.043 119.914 -0.227 0.000 2.348 19 V HA 0.319 4.439 4.120 0.000 0.000 0.270 19 V C -0.047 176.058 176.094 0.017 0.000 1.037 19 V CA -0.500 61.707 62.300 -0.156 0.000 0.872 19 V CB 0.878 32.592 31.823 -0.182 0.000 1.002 19 V HN 0.811 nan 8.190 nan 0.000 0.464 20 N N 4.254 122.988 118.700 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 0.722 39.215 38.487 0.010 0.000 1.128 20 N HN 0.619 nan 8.380 nan 0.000 0.512 21 R N 3.569 123.791 120.500 -0.463 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 -1.736 53.837 56.100 -0.879 0.000 0.912 21 R CB 0.579 29.990 30.300 -1.481 0.000 1.030 21 R HN 0.364 nan 8.270 nan 0.000 0.455 22 P HA 0.030 nan 4.420 nan 0.000 0.263 22 P C 0.189 177.484 177.300 -0.008 0.000 1.195 22 P CA 0.796 63.859 63.100 -0.062 0.000 0.762 22 P CB 0.829 32.507 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 -0.447 174.192 174.900 -0.436 0.000 0.977 23 G CA -0.293 44.673 45.100 -0.222 0.000 0.652 23 G HN 0.476 nan 8.290 nan 0.000 0.531 24 Y N 0.020 120.238 120.300 -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 1.991 40.343 38.460 -0.180 0.000 1.259 24 Y HN 0.141 nan 8.280 nan 0.000 0.461 25 S N 3.561 119.345 115.700 0.140 0.000 2.552 25 S HA 0.161 4.631 4.470 0.000 0.000 0.289 25 S C -2.453 172.204 174.600 0.096 0.000 1.304 25 S CA -0.960 57.288 58.200 0.081 0.000 1.063 25 S CB 0.136 63.371 63.200 0.058 0.000 0.848 25 S HN 0.284 nan 8.310 nan 0.000 0.499 26 P HA 0.110 nan 4.420 nan 0.000 0.267 26 P C -0.626 176.680 177.300 0.010 0.000 1.200 26 P CA 0.118 63.233 63.100 0.025 0.000 0.772 26 P CB 0.351 32.050 31.700 -0.002 0.000 0.855 27 M N 2.906 122.499 119.600 -0.012 0.000 2.253 27 M HA 0.358 4.838 4.480 0.000 0.000 0.314 27 M C -1.545 174.697 176.300 -0.097 0.000 1.019 27 M CA -0.891 54.369 55.300 -0.068 0.000 0.932 27 M CB 1.438 33.966 32.600 -0.119 0.000 1.606 27 M HN -0.056 nan 8.290 nan 0.000 0.430 28 V N 6.556 126.429 119.914 -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 33.234 31.823 0.052 0.000 0.985 28 V HN 0.783 nan 8.190 nan 0.000 0.443 29 L N 4.377 125.610 121.223 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 1.985 44.097 42.059 0.089 0.000 1.236 29 L HN 0.642 nan 8.230 nan 0.000 0.419 30 E N 4.375 124.644 120.200 0.115 0.000 2.146 30 E HA 0.481 4.831 4.350 0.000 0.000 0.282 30 E C -1.208 175.472 176.600 0.134 0.000 0.989 30 E CA -0.514 55.958 56.400 0.121 0.000 0.799 30 E CB 1.042 30.789 29.700 0.078 0.000 1.088 30 E HN 0.502 nan 8.360 nan 0.000 0.397 31 M N 3.737 123.437 119.600 0.168 0.000 2.321 31 M HA 0.345 4.825 4.480 0.000 0.000 0.315 31 M C -0.717 175.684 176.300 0.168 0.000 1.052 31 M CA -0.540 54.863 55.300 0.171 0.000 0.936 31 M CB 2.167 34.894 32.600 0.212 0.000 1.639 31 M HN 0.418 nan 8.290 nan 0.000 0.433 32 E N 3.444 123.708 120.200 0.107 0.000 2.260 32 E HA 0.357 4.707 4.350 0.000 0.000 0.266 32 E C -1.550 175.091 176.600 0.067 0.000 0.887 32 E CA -0.504 55.940 56.400 0.074 0.000 0.777 32 E CB 1.912 31.621 29.700 0.015 0.000 1.205 32 E HN 0.731 nan 8.360 nan 0.000 0.414 33 L N 6.719 127.999 121.223 0.095 0.000 2.415 33 L HA 0.099 4.439 4.340 0.000 0.000 0.269 33 L C 1.758 178.651 176.870 0.037 0.000 1.244 33 L CA 0.007 54.887 54.840 0.067 0.000 1.113 33 L CB -0.005 42.111 42.059 0.095 0.000 1.352 33 L HN 0.781 nan 8.230 nan 0.000 0.433 34 L N 1.228 122.459 121.223 0.013 0.000 1.997 34 L HA -0.265 4.075 4.340 0.000 0.000 0.227 34 L C 1.065 177.941 176.870 0.009 0.000 1.087 34 L CA 1.889 56.731 54.840 0.003 0.000 0.797 34 L CB -0.091 41.959 42.059 -0.014 0.000 0.902 34 L HN 0.751 nan 8.230 nan 0.000 0.441 35 S N -2.230 113.472 115.700 0.003 0.000 2.572 35 S HA 0.548 5.018 4.470 0.000 0.000 0.274 35 S C -0.907 173.697 174.600 0.005 0.000 1.150 35 S CA -1.003 57.200 58.200 0.005 0.000 0.944 35 S CB 2.034 65.230 63.200 -0.005 0.000 1.071 35 S HN -0.111 nan 8.310 nan 0.000 0.479 36 V N 3.177 123.101 119.914 0.016 0.000 2.328 36 V HA 0.528 4.648 4.120 0.000 0.000 0.278 36 V C -0.070 176.032 176.094 0.014 0.000 1.021 36 V CA -0.349 61.962 62.300 0.018 0.000 0.838 36 V CB 1.181 33.025 31.823 0.034 0.000 0.999 36 V HN 1.011 nan 8.190 nan 0.000 0.447 37 T N 6.783 121.340 114.554 0.005 0.000 2.771 37 T HA 0.633 4.983 4.350 0.000 0.000 0.281 37 T C -0.260 174.450 174.700 0.016 0.000 0.982 37 T CA -0.265 61.839 62.100 0.007 0.000 0.978 37 T CB 1.011 69.873 68.868 -0.010 0.000 0.930 37 T HN 0.381 nan 8.240 nan 0.000 0.447 38 L N 3.360 124.600 121.223 0.027 0.000 2.313 38 L HA 0.407 4.747 4.340 0.000 0.000 0.273 38 L C 0.463 177.356 176.870 0.038 0.000 1.028 38 L CA -0.399 54.459 54.840 0.030 0.000 0.871 38 L CB 0.874 42.940 42.059 0.010 0.000 1.242 38 L HN 0.601 nan 8.230 nan 0.000 0.434 39 E N 5.990 126.185 120.200 -0.008 0.000 2.046 39 E HA 0.312 4.662 4.350 0.000 0.000 0.279 39 E C -2.350 174.173 176.600 -0.129 0.000 0.989 39 E CA -1.848 54.508 56.400 -0.073 0.000 0.798 39 E CB 1.285 30.951 29.700 -0.056 0.000 1.086 39 E HN 0.208 nan 8.360 nan 0.000 0.399 40 P HA 0.091 nan 4.420 nan 0.000 0.277 40 P C -0.687 176.430 177.300 -0.304 0.000 1.240 40 P CA -0.461 62.476 63.100 -0.271 0.000 0.798 40 P CB 0.987 32.452 31.700 -0.391 0.000 0.979 41 T N 2.796 117.170 114.554 -0.301 0.000 2.779 41 T HA 0.317 4.667 4.350 0.000 0.000 0.296 41 T C 0.364 174.752 174.700 -0.521 0.000 0.938 41 T CA -0.083 61.821 62.100 -0.327 0.000 1.119 41 T CB -0.289 68.462 68.868 -0.195 0.000 0.891 41 T HN 0.176 nan 8.240 nan 0.000 0.526 42 L N 2.570 123.577 121.223 -0.361 0.000 2.322 42 L HA 0.634 4.974 4.340 0.000 0.000 0.279 42 L C 0.527 177.363 176.870 -0.056 0.000 1.036 42 L CA -0.707 53.953 54.840 -0.300 0.000 0.807 42 L CB 1.702 43.450 42.059 -0.517 0.000 1.226 42 L HN 0.530 nan 8.230 nan 0.000 0.433 43 S N 2.999 118.774 115.700 0.126 0.000 2.774 43 S HA 0.383 4.853 4.470 0.000 0.000 0.297 43 S C -0.840 173.919 174.600 0.264 0.000 1.143 43 S CA -0.634 57.696 58.200 0.216 0.000 1.090 43 S CB 0.837 64.199 63.200 0.270 0.000 1.019 43 S HN 0.450 nan 8.310 nan 0.000 0.482 44 L N 5.072 126.431 121.223 0.228 0.000 2.500 44 L HA 0.347 4.687 4.340 0.000 0.000 0.272 44 L C 0.739 177.591 176.870 -0.030 0.000 1.149 44 L CA 0.769 55.605 54.840 -0.007 0.000 0.897 44 L CB 0.465 42.489 42.059 -0.059 0.000 1.178 44 L HN 0.640 nan 8.230 nan 0.000 0.473 45 D N 3.533 123.880 120.400 -0.089 0.000 2.144 45 D HA 0.052 4.692 4.640 0.000 0.000 0.207 45 D C -0.550 175.819 176.300 0.115 0.000 0.970 45 D CA 1.756 55.784 54.000 0.046 0.000 0.853 45 D CB 0.174 41.073 40.800 0.165 0.000 1.007 45 D HN 0.606 nan 8.370 nan 0.000 0.469 46 Y N -2.192 118.061 120.300 -0.079 0.000 2.750 46 Y HA 0.488 5.038 4.550 0.000 0.000 0.335 46 Y C -1.543 174.284 175.900 -0.122 0.000 1.252 46 Y CA -1.398 56.690 58.100 -0.020 0.000 1.064 46 Y CB 0.857 39.450 38.460 0.222 0.000 1.321 46 Y HN -0.347 nan 8.280 nan 0.000 0.451 47 I N 1.631 122.296 120.570 0.158 0.000 2.493 47 I HA 0.554 4.724 4.170 0.000 0.000 0.298 47 I C -0.350 175.837 176.117 0.118 0.000 0.998 47 I CA -0.475 60.863 61.300 0.064 0.000 1.137 47 I CB 1.771 39.762 38.000 -0.015 0.000 1.310 47 I HN 0.858 nan 8.210 nan 0.000 0.445 48 T N 4.993 119.537 114.554 -0.017 0.000 2.900 48 T HA 0.785 5.135 4.350 0.000 0.000 0.295 48 T C -0.635 173.838 174.700 -0.378 0.000 1.044 48 T CA -0.228 61.764 62.100 -0.180 0.000 0.995 48 T CB 1.024 69.667 68.868 -0.375 0.000 1.072 48 T HN 0.921 nan 8.240 nan 0.000 0.473 49 c N 1.739 120.056 118.600 -0.471 0.000 3.272 49 c HA 0.702 5.272 4.570 0.000 0.000 0.363 49 c C -0.352 173.543 174.090 -0.326 0.000 1.514 49 c CA -1.120 54.694 56.329 -0.857 0.000 1.185 49 c CB 0.738 42.980 42.510 -0.446 0.000 1.716 49 c HN 0.938 nan 8.230 nan 0.000 0.440 50 E N 0.624 120.741 120.200 -0.137 0.000 2.360 50 E HA 0.405 4.755 4.350 0.000 0.000 0.269 50 E C -0.737 175.848 176.600 -0.025 0.000 1.022 50 E CA -0.102 56.314 56.400 0.028 0.000 0.887 50 E CB 0.501 30.246 29.700 0.075 0.000 0.990 50 E HN 0.602 nan 8.360 nan 0.000 0.426 51 Y N 2.158 122.469 120.300 0.018 0.000 2.295 51 Y HA 0.387 4.937 4.550 0.000 0.000 0.331 51 Y C -0.378 175.510 175.900 -0.021 0.000 1.311 51 Y CA -1.036 57.051 58.100 -0.022 0.000 1.430 51 Y CB 0.609 39.045 38.460 -0.041 0.000 1.339 51 Y HN 0.252 nan 8.280 nan 0.000 0.552 52 K N 1.544 122.085 120.400 0.235 0.000 2.572 52 K HA 0.272 4.592 4.320 0.000 0.000 0.244 52 K C -1.278 175.364 176.600 0.070 0.000 0.965 52 K CA -0.473 55.881 56.287 0.112 0.000 0.943 52 K CB 0.784 33.303 32.500 0.031 0.000 1.154 52 K HN 0.910 nan 8.250 nan 0.000 0.447 53 T N 3.283 117.937 114.554 0.167 0.000 2.825 53 T HA 0.046 4.396 4.350 0.000 0.000 0.270 53 T C 0.188 174.775 174.700 -0.187 0.000 0.919 53 T CA -0.207 61.853 62.100 -0.068 0.000 1.159 53 T CB 0.053 68.847 68.868 -0.123 0.000 0.889 53 T HN 0.213 nan 8.240 nan 0.000 0.565 54 V N 6.382 126.102 119.914 -0.323 0.000 2.415 54 V HA 0.213 4.333 4.120 0.000 0.000 0.267 54 V C 0.338 176.287 176.094 -0.242 0.000 1.042 54 V CA -0.176 61.934 62.300 -0.317 0.000 1.000 54 V CB -0.353 31.188 31.823 -0.471 0.000 1.015 54 V HN 0.707 nan 8.190 nan 0.000 0.478 55 I N 8.336 128.822 120.570 -0.140 0.000 2.390 55 I HA 0.409 4.579 4.170 0.000 0.000 0.283 55 I C -1.614 174.491 176.117 -0.021 0.000 1.016 55 I CA -1.450 59.793 61.300 -0.095 0.000 1.151 55 I CB 1.414 39.337 38.000 -0.130 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 -0.289 177.036 177.300 0.042 0.000 1.282 56 P CA -0.557 62.566 63.100 0.039 0.000 0.788 56 P CB 0.545 32.282 31.700 0.063 0.000 1.139 57 S N 1.566 117.296 115.700 0.049 0.000 2.537 57 S HA 0.166 4.636 4.470 0.000 0.000 0.286 57 S C -1.837 172.806 174.600 0.072 0.000 1.299 57 S CA -0.459 57.771 58.200 0.050 0.000 1.067 57 S CB -0.752 62.477 63.200 0.048 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 -0.947 176.437 177.300 0.140 0.000 1.216 58 P CA -0.343 62.813 63.100 0.094 0.000 0.776 58 P CB 0.286 32.024 31.700 0.063 0.000 0.881 59 Y N 3.811 124.141 120.300 0.049 0.000 2.613 59 Y HA 0.203 4.753 4.550 0.000 0.000 0.354 59 Y C -0.356 175.593 175.900 0.081 0.000 1.063 59 Y CA -0.598 57.539 58.100 0.062 0.000 1.384 59 Y CB -0.182 38.312 38.460 0.056 0.000 1.199 59 Y HN 0.027 nan 8.280 nan 0.000 0.517 60 V N 7.730 127.533 119.914 -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 -0.634 61.573 62.300 -0.155 0.000 0.935 60 V CB 0.246 32.087 31.823 0.031 0.000 1.061 60 V HN 0.560 nan 8.190 nan 0.000 0.484 61 K N 4.560 124.651 120.400 -0.515 0.000 2.250 61 K HA 0.285 4.605 4.320 0.000 0.000 0.285 61 K C -0.421 176.079 176.600 -0.166 0.000 1.097 61 K CA -0.494 55.521 56.287 -0.452 0.000 0.913 61 K CB 0.131 32.394 32.500 -0.396 0.000 1.179 61 K HN 0.726 nan 8.250 nan 0.000 0.462 62 c N 3.187 121.710 118.600 -0.128 0.000 2.632 62 c HA 0.082 4.652 4.570 0.000 0.000 0.415 62 c C 1.199 175.269 174.090 -0.034 0.000 1.332 62 c CA -0.687 55.590 56.329 -0.087 0.000 1.874 62 c CB -0.972 41.440 42.510 -0.164 0.000 2.596 62 c HN 1.086 nan 8.230 nan 0.000 0.590 63 c N 2.601 121.202 118.600 0.003 0.000 4.326 63 c HA -0.067 4.503 4.570 0.000 0.000 0.284 63 c C 0.993 175.098 174.090 0.024 0.000 1.419 63 c CA 0.892 57.242 56.329 0.034 0.000 1.920 63 c CB -2.621 39.940 42.510 0.085 0.000 1.306 63 c HN 1.299 nan 8.230 nan 0.000 0.786 64 G N -0.811 107.994 108.800 0.009 0.000 2.708 64 G HA2 0.752 4.713 3.960 0.000 0.000 0.289 64 G HA3 0.752 4.713 3.960 0.000 0.000 0.289 64 G C -0.606 174.303 174.900 0.015 0.000 1.416 64 G CA 0.457 45.568 45.100 0.018 0.000 0.829 64 G HN 0.813 nan 8.290 nan 0.000 0.480 65 T N -1.506 113.068 114.554 0.032 0.000 2.756 65 T HA 0.711 5.061 4.350 0.000 0.000 0.290 65 T C 0.379 175.120 174.700 0.068 0.000 0.985 65 T CA 0.032 62.153 62.100 0.036 0.000 0.955 65 T CB 1.330 70.215 68.868 0.028 0.000 0.930 65 T HN 1.244 nan 8.240 nan 0.000 0.451 66 A N 3.349 126.220 122.820 0.085 0.000 2.351 66 A HA 0.563 4.883 4.320 0.000 0.000 0.257 66 A C 0.202 177.849 177.584 0.104 0.000 1.087 66 A CA -0.694 51.448 52.037 0.175 0.000 0.798 66 A CB 0.242 19.385 19.000 0.239 0.000 1.033 66 A HN 0.906 nan 8.150 nan 0.000 0.488 67 E N 0.261 120.523 120.200 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 0.043 0.000 0.882 67 E CA -0.545 55.885 56.400 0.049 0.000 0.759 67 E CB 1.689 31.410 29.700 0.035 0.000 1.148 67 E HN 0.634 nan 8.360 nan 0.000 0.412 68 c N 3.787 122.404 118.600 0.027 0.000 2.499 68 c HA 0.204 4.774 4.570 0.000 0.000 0.386 68 c C 0.162 174.281 174.090 0.048 0.000 1.293 68 c CA -0.476 55.878 56.329 0.042 0.000 1.884 68 c CB -0.850 41.668 42.510 0.014 0.000 2.509 68 c HN 0.624 nan 8.230 nan 0.000 0.566 69 K N 1.949 122.389 120.400 0.067 0.000 2.221 69 K HA 0.457 4.777 4.320 0.000 0.000 0.258 69 K C -0.974 175.648 176.600 0.036 0.000 0.944 69 K CA -0.477 55.826 56.287 0.027 0.000 0.823 69 K CB 1.417 33.907 32.500 -0.018 0.000 1.113 69 K HN 0.540 nan 8.250 nan 0.000 0.431 70 D N 2.606 123.004 120.400 -0.004 0.000 2.342 70 D HA 0.010 4.650 4.640 0.000 0.000 0.260 70 D C -0.766 175.416 176.300 -0.198 0.000 1.278 70 D CA 0.065 54.047 54.000 -0.031 0.000 0.910 70 D CB 0.540 41.333 40.800 -0.013 0.000 1.079 70 D HN 0.240 nan 8.370 nan 0.000 0.496 71 K N 3.202 123.295 120.400 -0.511 0.000 2.185 71 K HA 0.175 4.495 4.320 0.000 0.000 0.269 71 K C -0.291 175.999 176.600 -0.516 0.000 0.987 71 K CA -0.856 55.004 56.287 -0.712 0.000 0.865 71 K CB 1.261 32.986 32.500 -1.293 0.000 1.090 71 K HN 0.344 nan 8.250 nan 0.000 0.450 72 N N 4.128 122.645 118.700 -0.306 0.000 2.819 72 N HA 0.120 4.860 4.740 0.000 0.000 0.284 72 N C -1.289 174.108 175.510 -0.188 0.000 1.196 72 N CA 0.134 53.074 53.050 -0.183 0.000 1.114 72 N CB -0.268 38.148 38.487 -0.118 0.000 1.437 72 N HN 0.389 nan 8.380 nan 0.000 0.518 73 L N 2.078 123.193 121.223 -0.180 0.000 2.371 73 L HA 0.614 4.954 4.340 0.000 0.000 0.262 73 L C -2.207 174.652 176.870 -0.018 0.000 1.006 73 L CA -2.345 52.412 54.840 -0.138 0.000 0.818 73 L CB 2.337 44.242 42.059 -0.255 0.000 1.354 73 L HN 0.247 nan 8.230 nan 0.000 0.415 74 P HA 0.122 nan 4.420 nan 0.000 0.271 74 P C -0.708 176.560 177.300 -0.052 0.000 1.226 74 P CA 0.097 63.149 63.100 -0.079 0.000 0.765 74 P CB 0.396 32.017 31.700 -0.131 0.000 0.835 75 D N 0.443 120.780 120.400 -0.106 0.000 2.772 75 D HA -0.248 4.392 4.640 0.000 0.000 0.233 75 D C -0.434 175.853 176.300 -0.021 0.000 1.143 75 D CA 0.723 54.660 54.000 -0.104 0.000 0.700 75 D CB -1.546 39.134 40.800 -0.201 0.000 1.076 75 D HN 0.439 nan 8.370 nan 0.000 0.430 76 Y N 0.863 121.127 120.300 -0.060 0.000 2.650 76 Y HA 0.213 4.763 4.550 0.000 0.000 0.331 76 Y C 0.182 176.059 175.900 -0.038 0.000 1.165 76 Y CA 0.315 58.396 58.100 -0.031 0.000 1.473 76 Y CB 0.546 38.979 38.460 -0.046 0.000 1.224 76 Y HN -0.129 nan 8.280 nan 0.000 0.533 77 S N 5.534 120.837 115.700 -0.663 0.000 2.532 77 S HA 0.559 5.029 4.470 0.000 0.000 0.299 77 S C -1.432 172.777 174.600 -0.652 0.000 1.105 77 S CA -0.736 57.172 58.200 -0.486 0.000 1.018 77 S CB 1.316 64.363 63.200 -0.255 0.000 1.021 77 S HN 0.766 nan 8.310 nan 0.000 0.483 78 c N 3.557 121.904 118.600 -0.421 0.000 2.535 78 c HA 0.783 5.353 4.570 0.000 0.000 0.319 78 c C -1.131 172.841 174.090 -0.196 0.000 1.171 78 c CA -0.482 55.679 56.329 -0.281 0.000 1.394 78 c CB 0.740 43.151 42.510 -0.165 0.000 1.990 78 c HN 1.018 nan 8.230 nan 0.000 0.466 79 K N 4.210 124.471 120.400 -0.231 0.000 2.535 79 K HA 0.658 4.978 4.320 0.000 0.000 0.251 79 K C -1.643 174.597 176.600 -0.599 0.000 0.942 79 K CA -0.463 55.560 56.287 -0.439 0.000 0.798 79 K CB 1.999 34.167 32.500 -0.552 0.000 1.267 79 K HN 0.505 nan 8.250 nan 0.000 0.434 80 V N 5.157 124.755 119.914 -0.526 0.000 2.350 80 V HA 0.435 4.555 4.120 0.000 0.000 0.276 80 V C -0.853 174.966 176.094 -0.459 0.000 1.028 80 V CA -0.564 61.523 62.300 -0.355 0.000 0.860 80 V CB 0.445 32.191 31.823 -0.129 0.000 0.990 80 V HN 0.531 nan 8.190 nan 0.000 0.453 81 F N 3.026 122.982 119.950 0.010 0.000 2.415 81 F HA 0.537 5.064 4.527 0.000 0.000 0.348 81 F C 0.996 176.803 175.800 0.012 0.000 1.119 81 F CA -0.624 57.381 58.000 0.009 0.000 1.069 81 F CB 1.516 40.519 39.000 0.006 0.000 1.124 81 F HN 0.520 nan 8.300 nan 0.000 0.472 82 T N -1.190 113.461 114.554 0.162 0.000 2.918 82 T HA 0.563 4.913 4.350 0.000 0.000 0.283 82 T C 0.829 175.590 174.700 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 0.499 109.344 108.800 0.075 0.000 2.225 83 G HA2 -0.158 3.802 3.960 0.000 0.000 0.264 83 G HA3 -0.158 3.802 3.960 0.000 0.000 0.264 83 G C -0.100 174.853 174.900 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 0.007 119.982 119.914 0.101 0.000 2.509 84 V HA 0.560 4.680 4.120 0.000 0.000 0.284 84 V C 0.012 176.192 176.094 0.143 0.000 1.047 84 V CA -0.502 61.864 62.300 0.109 0.000 0.952 84 V CB 1.617 33.497 31.823 0.094 0.000 0.988 84 V HN 0.366 nan 8.190 nan 0.000 0.469 85 Y N 7.309 127.601 120.300 -0.014 0.000 2.592 85 Y HA 0.476 5.026 4.550 0.000 0.000 0.354 85 Y C -2.492 173.336 175.900 -0.119 0.000 1.063 85 Y CA -2.449 55.597 58.100 -0.088 0.000 1.205 85 Y CB 1.378 39.782 38.460 -0.093 0.000 1.106 85 Y HN 0.518 nan 8.280 nan 0.000 0.649 86 P HA 0.323 nan 4.420 nan 0.000 0.281 86 P C -1.157 175.940 177.300 -0.339 0.000 1.249 86 P CA 0.031 63.044 63.100 -0.146 0.000 0.810 86 P CB 1.435 33.104 31.700 -0.052 0.000 1.008 87 F N 0.573 120.480 119.950 -0.073 0.000 2.522 87 F HA 0.530 5.057 4.527 0.000 0.000 0.324 87 F C 0.922 176.698 175.800 -0.041 0.000 1.077 87 F CA -0.667 57.294 58.000 -0.065 0.000 0.944 87 F CB 1.860 40.845 39.000 -0.025 0.000 1.175 87 F HN 0.096 nan 8.300 nan 0.000 0.468 88 M N 1.743 121.431 119.600 0.146 0.000 2.861 88 M HA 0.195 4.675 4.480 0.000 0.000 0.294 88 M C 0.772 177.121 176.300 0.081 0.000 1.185 88 M CA -0.705 54.644 55.300 0.081 0.000 0.809 88 M CB 1.450 34.050 32.600 0.000 0.000 1.722 88 M HN 0.824 nan 8.290 nan 0.000 0.496 89 W N -0.192 121.152 121.300 0.074 0.000 2.342 89 W HA -0.004 4.656 4.660 0.000 0.000 0.297 89 W C 0.666 177.227 176.519 0.070 0.000 1.213 89 W CA 1.456 58.835 57.345 0.057 0.000 1.251 89 W CB -1.094 28.387 29.460 0.035 0.000 1.136 89 W HN 0.681 nan 8.180 nan 0.000 0.526 90 G N 0.976 109.232 108.800 -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 -0.338 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 -0.651 108.095 108.800 -0.090 0.000 2.500 91 G HA2 0.393 4.353 3.960 0.000 0.000 0.209 91 G HA3 0.393 4.353 3.960 0.000 0.000 0.209 91 G C 0.190 175.151 174.900 0.103 0.000 1.283 91 G CA -0.319 44.851 45.100 0.115 0.000 0.960 91 G HN 1.355 nan 8.290 nan 0.000 0.528 92 A N -0.941 121.816 122.820 -0.104 0.000 2.477 92 A HA 0.533 4.853 4.320 0.000 0.000 0.246 92 A C 0.730 178.119 177.584 -0.325 0.000 1.078 92 A CA 1.150 52.829 52.037 -0.596 0.000 0.770 92 A CB 0.359 18.828 19.000 -0.886 0.000 1.011 92 A HN 1.878 nan 8.150 nan 0.000 0.494 93 Y N 1.652 121.687 120.300 -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 0.345 58.283 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 0.715 119.082 118.600 -0.389 0.000 2.391 94 c HA 0.190 4.760 4.570 0.000 0.000 0.339 94 c C 1.520 175.506 174.090 -0.174 0.000 1.205 94 c CA -1.106 55.036 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 1.546 121.382 119.950 -0.190 0.000 2.206 95 F HA 0.082 4.609 4.527 0.000 0.000 0.298 95 F C 1.340 177.129 175.800 -0.020 0.000 1.090 95 F CA 0.605 58.544 58.000 -0.101 0.000 1.323 95 F CB -0.167 38.775 39.000 -0.096 0.000 1.028 95 F HN 0.490 nan 8.300 nan 0.000 0.492 96 c N 2.637 121.144 118.600 -0.155 0.000 2.605 96 c HA 0.087 4.657 4.570 0.000 0.000 0.404 96 c C 1.688 175.781 174.090 0.005 0.000 1.284 96 c CA -0.724 55.494 56.329 -0.186 0.000 2.199 96 c CB 0.552 43.038 42.510 -0.040 0.000 2.647 96 c HN 0.504 nan 8.230 nan 0.000 0.604 97 D N 0.702 121.062 120.400 -0.066 0.000 2.149 97 D HA 0.054 4.694 4.640 0.000 0.000 0.206 97 D C 0.911 177.184 176.300 -0.045 0.000 0.967 97 D CA 1.191 55.125 54.000 -0.111 0.000 0.848 97 D CB 0.162 40.818 40.800 -0.240 0.000 0.998 97 D HN 0.699 nan 8.370 nan 0.000 0.474 98 A N -0.017 122.778 122.820 -0.041 0.000 2.312 98 A HA 0.438 4.758 4.320 0.000 0.000 0.310 98 A C 0.169 177.759 177.584 0.010 0.000 1.139 98 A CA -0.304 51.726 52.037 -0.012 0.000 0.886 98 A CB 1.114 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 0.019 0.000 0.862 99 E CB -1.279 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 1.114 119.834 118.700 0.033 0.000 2.400 100 N HA 0.261 5.001 4.740 0.000 0.000 0.288 100 N C -0.161 175.367 175.510 0.030 0.000 1.024 100 N CA 0.049 53.112 53.050 0.022 0.000 0.894 100 N CB 1.727 40.229 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 0.006 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 0.012 0.000 1.021 101 T CA -0.905 61.212 62.100 0.027 0.000 1.000 101 T CB 2.386 71.266 68.868 0.019 0.000 1.034 101 T HN 0.369 nan 8.240 nan 0.000 0.467 102 Q N 1.896 121.752 119.800 0.092 0.000 2.333 102 Q HA 0.519 4.859 4.340 0.000 0.000 0.268 102 Q C -1.544 174.551 176.000 0.157 0.000 1.007 102 Q CA -0.899 54.972 55.803 0.114 0.000 0.810 102 Q CB 1.639 30.472 28.738 0.159 0.000 1.264 102 Q HN 0.797 nan 8.270 nan 0.000 0.452 103 L N 3.284 124.585 121.223 0.129 0.000 2.255 103 L HA 0.407 4.747 4.340 0.000 0.000 0.289 103 L C -0.941 176.014 176.870 0.143 0.000 1.046 103 L CA 0.014 54.933 54.840 0.132 0.000 0.816 103 L CB 1.312 43.512 42.059 0.234 0.000 1.197 103 L HN 0.519 nan 8.230 nan 0.000 0.427 104 S N 4.370 120.143 115.700 0.122 0.000 2.457 104 S HA 0.406 4.876 4.470 0.000 0.000 0.289 104 S C -0.524 174.084 174.600 0.014 0.000 1.163 104 S CA -0.513 57.761 58.200 0.123 0.000 1.078 104 S CB 0.956 64.321 63.200 0.274 0.000 0.987 104 S HN 0.628 nan 8.310 nan 0.000 0.482 105 E N 1.229 121.428 120.200 -0.002 0.000 2.238 105 E HA 0.739 5.089 4.350 0.000 0.000 0.267 105 E C -1.026 175.519 176.600 -0.092 0.000 0.887 105 E CA -0.689 55.672 56.400 -0.064 0.000 0.769 105 E CB 1.878 31.609 29.700 0.050 0.000 1.187 105 E HN 0.682 nan 8.360 nan 0.000 0.416 106 A N 3.165 125.875 122.820 -0.184 0.000 2.594 106 A HA 0.525 4.845 4.320 0.000 0.000 0.296 106 A C -1.604 175.925 177.584 -0.093 0.000 1.061 106 A CA -0.797 51.141 52.037 -0.166 0.000 0.689 106 A CB 1.433 20.278 19.000 -0.257 0.000 1.280 106 A HN 0.750 nan 8.150 nan 0.000 0.406 107 H N -0.568 118.439 119.070 -0.104 0.000 3.037 107 H HA 0.691 5.247 4.556 0.000 0.000 0.355 107 H C -2.167 173.102 175.328 -0.098 0.000 1.263 107 H CA -0.883 55.135 56.048 -0.049 0.000 1.129 107 H CB 1.374 31.197 29.762 0.102 0.000 1.861 107 H HN 0.511 nan 8.280 nan 0.000 0.546 108 V N 3.332 123.187 119.914 -0.099 0.000 2.277 108 V HA 0.133 4.253 4.120 0.000 0.000 0.269 108 V C 0.438 176.507 176.094 -0.041 0.000 1.036 108 V CA -0.404 61.773 62.300 -0.205 0.000 0.821 108 V CB 0.407 31.971 31.823 -0.433 0.000 1.052 108 V HN 0.795 nan 8.190 nan 0.000 0.462 109 E N 4.569 124.815 120.200 0.075 0.000 2.267 109 E HA 0.499 4.849 4.350 0.000 0.000 0.258 109 E C -0.466 176.169 176.600 0.059 0.000 1.074 109 E CA -1.080 55.373 56.400 0.088 0.000 0.915 109 E CB 1.423 31.205 29.700 0.136 0.000 1.186 109 E HN 0.362 nan 8.360 nan 0.000 0.439 110 K N 0.887 121.310 120.400 0.038 0.000 2.401 110 K HA 0.054 4.374 4.320 0.000 0.000 0.278 110 K C 0.122 176.733 176.600 0.019 0.000 1.018 110 K CA -0.067 56.231 56.287 0.018 0.000 0.981 110 K CB 1.113 33.606 32.500 -0.011 0.000 0.933 110 K HN 0.432 nan 8.250 nan 0.000 0.477 111 S N 1.614 117.322 115.700 0.013 0.000 2.600 111 S HA -0.003 4.467 4.470 0.000 0.000 0.265 111 S C 0.825 175.428 174.600 0.005 0.000 1.325 111 S CA -0.344 57.862 58.200 0.010 0.000 1.002 111 S CB 0.694 63.895 63.200 0.002 0.000 0.921 111 S HN 0.514 nan 8.310 nan 0.000 0.554 112 E N 1.146 121.354 120.200 0.012 0.000 2.265 112 E HA -0.092 4.258 4.350 0.000 0.000 0.196 112 E C 2.067 178.681 176.600 0.022 0.000 0.996 112 E CA 1.422 57.830 56.400 0.014 0.000 0.832 112 E CB -0.204 29.508 29.700 0.019 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 1.973 176.611 174.600 0.064 0.000 0.996 113 S CA 0.529 58.766 58.200 0.063 0.000 0.942 113 S CB -0.595 62.655 63.200 0.084 0.000 0.768 113 S HN 0.349 nan 8.310 nan 0.000 0.520 114 c N 1.970 120.574 118.600 0.008 0.000 2.403 114 c HA -0.003 4.567 4.570 0.000 0.000 0.282 114 c C 2.640 176.690 174.090 -0.067 0.000 1.297 114 c CA 0.919 57.224 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 -0.377 120.000 120.400 -0.039 0.000 2.243 115 K HA -0.041 4.279 4.320 0.000 0.000 0.201 115 K C 1.881 178.558 176.600 0.129 0.000 1.051 115 K CA 1.289 57.539 56.287 -0.063 0.000 0.970 115 K CB -0.052 32.426 32.500 -0.036 0.000 0.755 115 K HN 0.488 nan 8.250 nan 0.000 0.465 116 T N 0.308 114.980 114.554 0.196 0.000 3.044 116 T HA 0.064 4.414 4.350 0.000 0.000 0.237 116 T C 0.254 175.147 174.700 0.322 0.000 1.001 116 T CA 0.501 62.742 62.100 0.235 0.000 1.160 116 T CB 0.301 69.257 68.868 0.146 0.000 0.889 116 T HN -0.033 nan 8.240 nan 0.000 0.442 117 E N 1.859 122.253 120.200 0.324 0.000 2.063 117 E HA 0.487 4.837 4.350 0.000 0.000 0.265 117 E C -1.175 175.614 176.600 0.316 0.000 0.919 117 E CA -0.408 56.234 56.400 0.403 0.000 0.756 117 E CB 0.682 30.645 29.700 0.438 0.000 1.120 117 E HN 0.517 nan 8.360 nan 0.000 0.414 118 F N -0.084 119.970 119.950 0.173 0.000 2.693 118 F HA 0.799 5.326 4.527 0.000 0.000 0.309 118 F C -1.524 174.462 175.800 0.311 0.000 1.129 118 F CA -1.316 56.625 58.000 -0.099 0.000 0.948 118 F CB 1.088 40.016 39.000 -0.120 0.000 1.315 118 F HN 0.201 nan 8.300 nan 0.000 0.447 119 A N 1.475 124.464 122.820 0.281 0.000 2.350 119 A HA 0.800 5.120 4.320 0.000 0.000 0.324 119 A C -1.117 176.560 177.584 0.155 0.000 1.118 119 A CA -0.783 51.452 52.037 0.330 0.000 0.783 119 A CB 1.256 20.498 19.000 0.405 0.000 1.236 119 A HN 0.785 nan 8.150 nan 0.000 0.457 120 S N 0.897 116.637 115.700 0.066 0.000 2.449 120 S HA 0.635 5.105 4.470 0.000 0.000 0.310 120 S C -0.028 174.315 174.600 -0.428 0.000 1.096 120 S CA -0.285 57.798 58.200 -0.196 0.000 1.095 120 S CB 1.574 64.630 63.200 -0.241 0.000 1.007 120 S HN 1.256 nan 8.310 nan 0.000 0.474 121 A N 3.446 125.802 122.820 -0.773 0.000 2.260 121 A HA 0.663 4.983 4.320 0.000 0.000 0.312 121 A C -1.158 175.926 177.584 -0.834 0.000 1.321 121 A CA -0.342 51.024 52.037 -1.119 0.000 0.928 121 A CB -0.178 17.523 19.000 -2.165 0.000 1.158 121 A HN 0.733 nan 8.150 nan 0.000 0.542 122 Y N 0.811 120.977 120.300 -0.223 0.000 2.487 122 Y HA 0.522 5.072 4.550 0.000 0.000 0.337 122 Y C 0.775 176.775 175.900 0.167 0.000 1.076 122 Y CA -0.653 57.435 58.100 -0.020 0.000 1.115 122 Y CB 1.728 40.157 38.460 -0.053 0.000 1.235 122 Y HN 0.587 nan 8.280 nan 0.000 0.468 123 R N 1.823 122.522 120.500 0.331 0.000 2.215 123 R HA 0.649 4.989 4.340 0.000 0.000 0.337 123 R C -0.841 175.535 176.300 0.126 0.000 1.010 123 R CA -0.629 55.639 56.100 0.280 0.000 0.871 123 R CB 0.799 31.285 30.300 0.309 0.000 1.134 123 R HN 0.723 nan 8.270 nan 0.000 0.477 124 A N 4.784 127.635 122.820 0.052 0.000 2.289 124 A HA 0.366 4.686 4.320 0.000 0.000 0.298 124 A C -0.545 177.004 177.584 -0.057 0.000 1.208 124 A CA -0.443 51.502 52.037 -0.152 0.000 0.845 124 A CB 0.366 19.277 19.000 -0.147 0.000 1.125 124 A HN 0.869 nan 8.150 nan 0.000 0.517 125 H N -0.380 118.676 119.070 -0.023 0.000 3.038 125 H HA 0.480 5.036 4.556 0.000 0.000 0.362 125 H C -0.720 174.599 175.328 -0.016 0.000 1.167 125 H CA -0.273 55.774 56.048 -0.002 0.000 1.197 125 H CB 0.295 30.065 29.762 0.013 0.000 1.840 125 H HN 0.625 nan 8.280 nan 0.000 0.540 126 T N 0.770 115.397 114.554 0.121 0.000 2.413 126 T HA -0.108 4.242 4.350 0.000 0.000 0.516 126 T C 0.485 175.192 174.700 0.011 0.000 0.823 126 T CA 0.808 62.951 62.100 0.072 0.000 2.731 126 T CB -1.531 67.393 68.868 0.092 0.000 1.694 126 T HN 0.967 nan 8.240 nan 0.000 0.469 127 A N 3.035 125.853 122.820 -0.002 0.000 2.450 127 A HA 0.566 4.886 4.320 0.000 0.000 0.255 127 A C 0.815 178.403 177.584 0.007 0.000 1.096 127 A CA -0.055 51.967 52.037 -0.025 0.000 0.778 127 A CB 0.623 19.604 19.000 -0.032 0.000 1.031 127 A HN 0.893 nan 8.150 nan 0.000 0.494 128 S N 1.789 117.492 115.700 0.004 0.000 2.430 128 S HA 0.529 4.999 4.470 0.000 0.000 0.289 128 S C 0.248 174.884 174.600 0.060 0.000 1.143 128 S CA -0.098 58.127 58.200 0.042 0.000 1.067 128 S CB 0.012 63.242 63.200 0.051 0.000 0.964 128 S HN 1.302 nan 8.310 nan 0.000 0.485 129 A N 4.409 127.272 122.820 0.071 0.000 2.320 129 A HA 0.664 4.984 4.320 0.000 0.000 0.287 129 A C 0.226 177.852 177.584 0.070 0.000 1.181 129 A CA -0.547 51.527 52.037 0.061 0.000 0.831 129 A CB 0.335 19.370 19.000 0.057 0.000 1.102 129 A HN 1.037 nan 8.150 nan 0.000 0.513 130 S N 0.702 116.420 115.700 0.030 0.000 2.548 130 S HA 0.903 5.373 4.470 0.000 0.000 0.286 130 S C -0.658 173.927 174.600 -0.024 0.000 1.098 130 S CA -0.118 58.070 58.200 -0.019 0.000 0.930 130 S CB 1.888 65.030 63.200 -0.097 0.000 1.070 130 S HN 2.271 nan 8.310 nan 0.000 0.480 131 A N 1.844 124.642 122.820 -0.037 0.000 2.530 131 A HA 0.614 4.934 4.320 0.000 0.000 0.297 131 A C -1.291 176.265 177.584 -0.046 0.000 1.059 131 A CA -0.955 51.066 52.037 -0.027 0.000 0.782 131 A CB 0.944 19.947 19.000 0.004 0.000 1.301 131 A HN 0.744 nan 8.150 nan 0.000 0.394 132 K N 1.453 121.820 120.400 -0.055 0.000 2.284 132 K HA 0.402 4.722 4.320 0.000 0.000 0.287 132 K C -0.673 175.887 176.600 -0.067 0.000 1.081 132 K CA -0.230 56.011 56.287 -0.078 0.000 0.910 132 K CB 1.133 33.587 32.500 -0.077 0.000 1.088 132 K HN 0.511 nan 8.250 nan 0.000 0.478 133 L N 4.200 125.366 121.223 -0.095 0.000 2.270 133 L HA 0.189 4.529 4.340 0.000 0.000 0.286 133 L C 0.050 176.861 176.870 -0.098 0.000 1.059 133 L CA -0.230 54.570 54.840 -0.066 0.000 0.839 133 L CB 0.388 42.423 42.059 -0.040 0.000 1.221 133 L HN 0.491 nan 8.230 nan 0.000 0.431 134 R N 4.159 124.630 120.500 -0.048 0.000 2.458 134 R HA 0.294 4.634 4.340 0.000 0.000 0.303 134 R C -1.400 174.896 176.300 -0.007 0.000 1.013 134 R CA -0.045 56.032 56.100 -0.039 0.000 1.026 134 R CB 0.311 30.602 30.300 -0.014 0.000 0.948 134 R HN 0.532 nan 8.270 nan 0.000 0.417 135 V N 7.044 126.951 119.914 -0.011 0.000 2.444 135 V HA 0.214 4.334 4.120 0.000 0.000 0.294 135 V C 0.248 176.405 176.094 0.106 0.000 1.022 135 V CA -0.802 61.540 62.300 0.070 0.000 0.850 135 V CB 1.696 33.581 31.823 0.105 0.000 0.992 135 V HN 0.730 nan 8.190 nan 0.000 0.426 136 L N 5.637 126.928 121.223 0.113 0.000 2.401 136 L HA 0.355 4.695 4.340 0.000 0.000 0.283 136 L C -1.152 175.809 176.870 0.151 0.000 1.151 136 L CA -0.170 54.728 54.840 0.097 0.000 0.942 136 L CB -0.108 41.985 42.059 0.056 0.000 1.283 136 L HN 0.744 nan 8.230 nan 0.000 0.442 137 Y N 4.172 124.482 120.300 0.016 0.000 2.328 137 Y HA 0.220 4.770 4.550 0.000 0.000 0.333 137 Y C 0.332 176.224 175.900 -0.014 0.000 0.958 137 Y CA -0.755 57.350 58.100 0.009 0.000 1.167 137 Y CB 0.804 39.297 38.460 0.055 0.000 1.151 137 Y HN 0.611 nan 8.280 nan 0.000 0.470 138 Q N 4.402 123.962 119.800 -0.401 0.000 2.468 138 Q HA -0.237 4.103 4.340 0.000 0.000 0.289 138 Q C 1.013 176.929 176.000 -0.139 0.000 1.299 138 Q CA 1.023 56.627 55.803 -0.331 0.000 0.838 138 Q CB -1.629 26.859 28.738 -0.416 0.000 1.195 138 Q HN 1.349 nan 8.270 nan 0.000 0.456 139 G N -0.806 107.939 108.800 -0.090 0.000 2.168 139 G HA2 -0.309 3.651 3.960 0.000 0.000 0.263 139 G HA3 -0.309 3.651 3.960 0.000 0.000 0.263 139 G C -0.096 174.792 174.900 -0.019 0.000 0.977 139 G CA 0.373 45.444 45.100 -0.048 0.000 0.659 139 G HN 0.434 nan 8.290 nan 0.000 0.533 140 N N 0.124 118.826 118.700 0.003 0.000 2.240 140 N HA 0.319 5.059 4.740 0.000 0.000 0.302 140 N C -1.170 174.371 175.510 0.052 0.000 1.106 140 N CA -0.786 52.280 53.050 0.026 0.000 0.778 140 N CB 1.068 39.575 38.487 0.033 0.000 1.431 140 N HN 0.049 nan 8.380 nan 0.000 0.479 141 N N 1.667 120.387 118.700 0.034 0.000 2.422 141 N HA 0.324 5.064 4.740 0.000 0.000 0.264 141 N C -0.257 175.266 175.510 0.022 0.000 1.063 141 N CA -0.173 52.895 53.050 0.030 0.000 0.959 141 N CB 1.077 39.570 38.487 0.010 0.000 1.087 141 N HN 0.507 nan 8.380 nan 0.000 0.483 142 I N -1.227 119.353 120.570 0.017 0.000 2.441 142 I HA 0.507 4.677 4.170 0.000 0.000 0.295 142 I C -0.205 175.851 176.117 -0.101 0.000 0.994 142 I CA -0.622 60.659 61.300 -0.031 0.000 1.144 142 I CB 1.903 39.891 38.000 -0.021 0.000 1.314 142 I HN 0.043 nan 8.210 nan 0.000 0.445 143 T N 5.472 119.956 114.554 -0.116 0.000 2.771 143 T HA 0.533 4.883 4.350 0.000 0.000 0.281 143 T C -0.259 174.314 174.700 -0.212 0.000 0.982 143 T CA -0.439 61.576 62.100 -0.142 0.000 0.978 143 T CB 1.487 70.301 68.868 -0.089 0.000 0.930 143 T HN 0.430 nan 8.240 nan 0.000 0.447 144 V N 4.098 123.839 119.914 -0.288 0.000 2.409 144 V HA 0.433 4.553 4.120 0.000 0.000 0.291 144 V C 0.118 176.082 176.094 -0.216 0.000 1.020 144 V CA -0.762 61.328 62.300 -0.349 0.000 0.848 144 V CB 1.745 33.138 31.823 -0.717 0.000 0.990 144 V HN 0.956 nan 8.190 nan 0.000 0.430 145 T N 4.708 119.169 114.554 -0.154 0.000 2.788 145 T HA 0.779 5.129 4.350 0.000 0.000 0.296 145 T C -0.042 174.609 174.700 -0.081 0.000 1.009 145 T CA -0.239 61.792 62.100 -0.116 0.000 0.949 145 T CB 1.282 70.088 68.868 -0.104 0.000 0.946 145 T HN 0.941 nan 8.240 nan 0.000 0.453 146 A N 2.856 125.640 122.820 -0.061 0.000 2.539 146 A HA 0.741 5.061 4.320 0.000 0.000 0.296 146 A C -1.576 176.045 177.584 0.060 0.000 1.073 146 A CA -0.896 51.197 52.037 0.093 0.000 0.700 146 A CB 1.001 20.038 19.000 0.062 0.000 1.296 146 A HN 0.694 nan 8.150 nan 0.000 0.405 147 Y N 0.789 121.262 120.300 0.288 0.000 2.465 147 Y HA 0.342 4.892 4.550 0.000 0.000 0.331 147 Y C 1.300 177.260 175.900 0.100 0.000 1.102 147 Y CA 0.874 59.031 58.100 0.095 0.000 1.358 147 Y CB 1.081 39.522 38.460 -0.032 0.000 1.213 147 Y HN 0.738 nan 8.280 nan 0.000 0.525 148 A N 3.373 126.307 122.820 0.191 0.000 2.958 148 A HA 0.023 4.343 4.320 0.000 0.000 0.247 148 A C 0.945 178.599 177.584 0.116 0.000 1.679 148 A CA 0.219 52.332 52.037 0.126 0.000 1.345 148 A CB -1.490 17.559 19.000 0.083 0.000 1.013 148 A HN 1.007 nan 8.150 nan 0.000 0.641 149 N N -1.275 117.505 118.700 0.133 0.000 2.227 149 N HA 0.318 5.058 4.740 0.000 0.000 0.196 149 N C 1.044 176.597 175.510 0.072 0.000 1.142 149 N CA 0.422 53.524 53.050 0.087 0.000 0.887 149 N CB 0.300 38.825 38.487 0.064 0.000 1.022 149 N HN 0.503 nan 8.380 nan 0.000 0.500 150 G N 0.936 109.789 108.800 0.088 0.000 2.148 150 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 150 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 150 G C -0.120 174.818 174.900 0.065 0.000 0.981 150 G CA 0.573 45.712 45.100 0.065 0.000 0.670 150 G HN 0.563 nan 8.290 nan 0.000 0.528 151 D N -1.020 119.436 120.400 0.093 0.000 2.908 151 D HA 0.368 5.008 4.640 0.000 0.000 0.361 151 D C -0.397 176.003 176.300 0.167 0.000 1.416 151 D CA -0.443 53.610 54.000 0.089 0.000 0.796 151 D CB 0.089 40.919 40.800 0.049 0.000 1.185 151 D HN 0.364 nan 8.370 nan 0.000 0.451 152 H N -0.045 119.064 119.070 0.065 0.000 3.162 152 H HA 0.626 5.182 4.556 0.000 0.000 0.309 152 H C -1.320 174.059 175.328 0.086 0.000 1.156 152 H CA -0.584 55.519 56.048 0.092 0.000 1.586 152 H CB 0.558 30.423 29.762 0.172 0.000 1.740 152 H HN 0.056 nan 8.280 nan 0.000 0.525 153 A N 4.476 127.222 122.820 -0.124 0.000 2.309 153 A HA 0.565 4.885 4.320 0.000 0.000 0.290 153 A C -0.655 176.785 177.584 -0.239 0.000 1.206 153 A CA -0.450 51.509 52.037 -0.129 0.000 0.850 153 A CB 0.305 19.279 19.000 -0.044 0.000 1.118 153 A HN 0.413 nan 8.150 nan 0.000 0.523 154 V N 3.430 123.241 119.914 -0.171 0.000 2.409 154 V HA 0.391 4.511 4.120 0.000 0.000 0.291 154 V C 0.070 176.183 176.094 0.031 0.000 1.020 154 V CA -0.332 61.891 62.300 -0.129 0.000 0.848 154 V CB 1.746 33.462 31.823 -0.179 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 0.015 0.000 2.743 155 T HA 0.588 4.938 4.350 0.000 0.000 0.292 155 T C -0.348 174.374 174.700 0.037 0.000 0.972 155 T CA -0.355 61.774 62.100 0.049 0.000 0.967 155 T CB 1.280 70.155 68.868 0.013 0.000 0.926 155 T HN 0.337 nan 8.240 nan 0.000 0.459 156 V N 4.458 124.414 119.914 0.070 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 0.004 0.000 1.027 156 V CA -1.185 61.123 62.300 0.012 0.000 0.855 156 V CB 1.435 33.220 31.823 -0.063 0.000 0.995 156 V HN 0.881 nan 8.190 nan 0.000 0.424 157 K N 3.217 123.628 120.400 0.019 0.000 3.096 157 K HA -0.228 4.092 4.320 0.000 0.000 0.266 157 K C 0.507 177.140 176.600 0.054 0.000 1.043 157 K CA 1.110 57.433 56.287 0.059 0.000 0.758 157 K CB -1.312 31.272 32.500 0.140 0.000 1.260 157 K HN 0.984 nan 8.250 nan 0.000 0.481 158 D N -3.427 116.988 120.400 0.026 0.000 2.978 158 D HA -0.223 4.417 4.640 0.000 0.000 0.205 158 D C -0.310 175.975 176.300 -0.024 0.000 1.093 158 D CA 1.655 55.665 54.000 0.017 0.000 1.006 158 D CB -0.752 40.073 40.800 0.041 0.000 1.116 158 D HN 0.595 nan 8.370 nan 0.000 0.419 159 A N 0.765 123.530 122.820 -0.091 0.000 2.269 159 A HA 0.455 4.775 4.320 0.000 0.000 0.302 159 A C 0.314 177.781 177.584 -0.193 0.000 1.266 159 A CA -0.313 51.586 52.037 -0.231 0.000 0.894 159 A CB 0.709 19.399 19.000 -0.517 0.000 1.147 159 A HN 0.161 nan 8.150 nan 0.000 0.537 160 K N 3.005 123.275 120.400 -0.217 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 0.023 56.231 56.287 -0.132 0.000 0.934 160 K CB 0.252 32.698 32.500 -0.090 0.000 1.027 160 K HN 0.550 nan 8.250 nan 0.000 0.478 161 F N 5.203 125.096 119.950 -0.095 0.000 2.444 161 F HA 0.425 4.952 4.527 0.000 0.000 0.342 161 F C 0.081 175.836 175.800 -0.074 0.000 1.121 161 F CA -0.792 57.160 58.000 -0.080 0.000 0.997 161 F CB 1.249 40.196 39.000 -0.088 0.000 1.130 161 F HN 0.272 nan 8.300 nan 0.000 0.454 162 I N 4.500 125.129 120.570 0.098 0.000 2.420 162 I HA 0.319 4.489 4.170 0.000 0.000 0.282 162 I C -0.998 175.170 176.117 0.085 0.000 1.019 162 I CA -0.658 60.680 61.300 0.064 0.000 1.130 162 I CB 1.460 39.471 38.000 0.020 0.000 1.262 162 I HN 0.206 nan 8.210 nan 0.000 0.454 163 V N 6.037 126.011 119.914 0.100 0.000 2.439 163 V HA 0.835 4.955 4.120 0.000 0.000 0.282 163 V C 0.792 176.935 176.094 0.082 0.000 1.039 163 V CA 0.207 62.563 62.300 0.092 0.000 0.913 163 V CB 0.872 32.748 31.823 0.087 0.000 0.983 163 V HN 1.050 nan 8.190 nan 0.000 0.460 164 G N 6.677 115.513 108.800 0.060 0.000 2.660 164 G HA2 -0.105 3.855 3.960 0.000 0.000 0.215 164 G HA3 -0.105 3.855 3.960 0.000 0.000 0.215 164 G C -2.881 172.041 174.900 0.037 0.000 1.345 164 G CA -0.455 44.675 45.100 0.050 0.000 0.877 164 G HN 0.704 nan 8.290 nan 0.000 0.549 165 P HA 0.358 nan 4.420 nan 0.000 0.275 165 P C 0.319 177.638 177.300 0.033 0.000 1.228 165 P CA -0.250 62.873 63.100 0.039 0.000 0.786 165 P CB 0.494 32.213 31.700 0.032 0.000 0.927 166 M N 2.113 121.737 119.600 0.041 0.000 2.260 166 M HA -0.043 4.437 4.480 0.000 0.000 0.348 166 M C 1.796 178.116 176.300 0.033 0.000 1.342 166 M CA 0.627 55.950 55.300 0.038 0.000 1.040 166 M CB -0.258 32.373 32.600 0.051 0.000 1.810 166 M HN 0.502 nan 8.290 nan 0.000 0.453 167 S N 1.356 117.068 115.700 0.021 0.000 2.402 167 S HA -0.041 4.429 4.470 0.000 0.000 0.229 167 S C 0.950 175.568 174.600 0.030 0.000 1.021 167 S CA 0.559 58.768 58.200 0.015 0.000 0.974 167 S CB 0.086 63.283 63.200 -0.004 0.000 0.800 167 S HN 0.691 nan 8.310 nan 0.000 0.484 168 S N 0.084 115.813 115.700 0.048 0.000 2.449 168 S HA 0.726 5.196 4.470 0.000 0.000 0.310 168 S C 0.211 174.888 174.600 0.129 0.000 1.096 168 S CA -0.323 57.931 58.200 0.091 0.000 1.095 168 S CB 1.419 64.678 63.200 0.098 0.000 1.007 168 S HN 0.522 nan 8.310 nan 0.000 0.474 169 A N 4.575 127.483 122.820 0.146 0.000 2.379 169 A HA 0.295 4.615 4.320 0.000 0.000 0.236 169 A C 0.091 177.791 177.584 0.193 0.000 1.272 169 A CA -0.627 51.492 52.037 0.137 0.000 0.886 169 A CB -0.322 18.741 19.000 0.106 0.000 0.962 169 A HN 0.865 nan 8.150 nan 0.000 0.504 170 W N -0.008 121.320 121.300 0.047 0.000 2.169 170 W HA 0.561 5.221 4.660 0.000 0.000 0.447 170 W C -0.047 176.521 176.519 0.082 0.000 1.829 170 W CA 0.641 58.027 57.345 0.067 0.000 2.025 170 W CB 0.867 30.359 29.460 0.052 0.000 1.542 170 W HN 0.244 nan 8.180 nan 0.000 0.727 171 T N 1.604 115.010 114.554 -1.914 0.000 4.349 171 T HA 0.095 4.445 4.350 0.000 0.000 0.404 171 T C -2.534 170.625 174.700 -2.568 0.000 0.993 171 T CA -0.921 60.011 62.100 -1.947 0.000 1.025 171 T CB 0.276 68.862 68.868 -0.470 0.000 1.219 171 T HN 0.236 nan 8.240 nan 0.000 0.451 172 P HA -0.076 nan 4.420 nan 0.000 0.032 172 P C -0.746 175.955 177.300 -0.999 0.000 0.805 172 P CA 1.177 63.778 63.100 -0.830 0.000 1.022 172 P CB -1.147 30.148 31.700 -0.675 0.000 1.877 173 F N -1.517 118.161 119.950 -0.455 0.000 2.581 173 F HA 0.347 4.874 4.527 0.000 0.000 0.311 173 F C 0.612 176.390 175.800 -0.037 0.000 1.113 173 F CA -1.165 56.726 58.000 -0.181 0.000 0.935 173 F CB 1.320 40.174 39.000 -0.244 0.000 1.232 173 F HN -0.340 nan 8.300 nan 0.000 0.445 174 D N 0.235 120.796 120.400 0.268 0.000 2.478 174 D HA 0.090 4.730 4.640 0.000 0.000 0.269 174 D C 1.032 177.435 176.300 0.172 0.000 1.232 174 D CA -0.148 53.988 54.000 0.227 0.000 1.059 174 D CB 0.659 41.577 40.800 0.197 0.000 1.104 174 D HN 0.575 nan 8.370 nan 0.000 0.566 175 N N -0.421 118.364 118.700 0.141 0.000 2.188 175 N HA -0.115 4.625 4.740 0.000 0.000 0.184 175 N C -0.326 175.254 175.510 0.117 0.000 1.018 175 N CA 1.248 54.370 53.050 0.121 0.000 0.858 175 N CB 0.270 38.814 38.487 0.096 0.000 0.989 175 N HN 0.121 nan 8.380 nan 0.000 0.426 176 K N 0.267 120.723 120.400 0.094 0.000 2.307 176 K HA 0.353 4.673 4.320 0.000 0.000 0.263 176 K C -0.953 175.791 176.600 0.239 0.000 0.973 176 K CA -0.679 55.672 56.287 0.107 0.000 0.846 176 K CB 1.809 34.168 32.500 -0.234 0.000 1.100 176 K HN 0.204 nan 8.250 nan 0.000 0.438 177 I N -0.998 119.786 120.570 0.357 0.000 2.785 177 I HA 0.610 4.780 4.170 0.000 0.000 0.302 177 I C -0.916 175.373 176.117 0.286 0.000 1.069 177 I CA -1.151 60.331 61.300 0.304 0.000 1.045 177 I CB 2.061 40.190 38.000 0.215 0.000 1.236 177 I HN 0.106 nan 8.210 nan 0.000 0.429 178 V N 4.876 124.939 119.914 0.249 0.000 2.531 178 V HA 0.509 4.629 4.120 0.000 0.000 0.301 178 V C -0.372 175.931 176.094 0.349 0.000 1.034 178 V CA -0.602 61.793 62.300 0.157 0.000 0.865 178 V CB 1.900 33.649 31.823 -0.122 0.000 0.995 178 V HN 0.600 nan 8.190 nan 0.000 0.424 179 V N 5.369 125.478 119.914 0.325 0.000 2.417 179 V HA 0.446 4.566 4.120 0.000 0.000 0.291 179 V C -1.115 175.219 176.094 0.399 0.000 1.024 179 V CA -0.746 61.774 62.300 0.367 0.000 0.861 179 V CB 1.554 33.569 31.823 0.321 0.000 0.985 179 V HN 0.792 nan 8.190 nan 0.000 0.436 180 Y N 5.500 126.016 120.300 0.361 0.000 2.363 180 Y HA 0.516 5.066 4.550 0.000 0.000 0.325 180 Y C 0.608 176.616 175.900 0.179 0.000 0.984 180 Y CA -0.933 57.356 58.100 0.316 0.000 1.248 180 Y CB 0.637 39.453 38.460 0.595 0.000 1.116 180 Y HN 0.790 nan 8.280 nan 0.000 0.470 181 K N 2.525 122.669 120.400 -0.427 0.000 2.554 181 K HA -0.297 4.023 4.320 0.000 0.000 0.167 181 K C 1.027 177.543 176.600 -0.139 0.000 0.814 181 K CA 1.964 58.025 56.287 -0.376 0.000 0.416 181 K CB -1.588 30.576 32.500 -0.560 0.000 0.752 181 K HN 0.819 nan 8.250 nan 0.000 0.770 182 G N 1.455 110.201 108.800 -0.090 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 -0.480 174.433 174.900 0.022 0.000 1.137 182 G CA 0.004 45.091 45.100 -0.022 0.000 0.763 182 G HN 0.330 nan 8.290 nan 0.000 0.549 183 D N 0.483 120.932 120.400 0.083 0.000 2.362 183 D HA 0.451 5.091 4.640 0.000 0.000 0.247 183 D C -0.789 175.584 176.300 0.122 0.000 1.050 183 D CA -0.153 53.896 54.000 0.081 0.000 0.839 183 D CB 2.992 43.897 40.800 0.175 0.000 1.283 183 D HN -0.168 nan 8.370 nan 0.000 0.477 184 V N 2.590 122.485 119.914 -0.032 0.000 2.555 184 V HA 0.401 4.521 4.120 0.000 0.000 0.302 184 V C -0.999 175.044 176.094 -0.085 0.000 1.038 184 V CA -0.676 61.682 62.300 0.098 0.000 0.887 184 V CB 1.219 33.163 31.823 0.201 0.000 0.991 184 V HN 0.432 nan 8.190 nan 0.000 0.434 185 Y N 1.771 122.234 120.300 0.272 0.000 2.425 185 Y HA 0.462 5.012 4.550 0.000 0.000 0.344 185 Y C 0.344 176.375 175.900 0.219 0.000 0.969 185 Y CA -0.969 57.279 58.100 0.247 0.000 1.052 185 Y CB 1.745 40.395 38.460 0.316 0.000 1.215 185 Y HN 0.490 nan 8.280 nan 0.000 0.451 186 N N 4.056 122.952 118.700 0.327 0.000 2.402 186 N HA 0.269 5.009 4.740 0.000 0.000 0.252 186 N C -1.030 174.613 175.510 0.223 0.000 1.118 186 N CA 0.172 53.377 53.050 0.257 0.000 0.945 186 N CB 0.557 39.171 38.487 0.212 0.000 1.147 186 N HN 0.654 nan 8.380 nan 0.000 0.495 187 M N 1.470 121.185 119.600 0.191 0.000 2.324 187 M HA 0.127 4.607 4.480 0.000 0.000 0.288 187 M C -1.266 175.080 176.300 0.076 0.000 1.097 187 M CA -0.722 54.648 55.300 0.116 0.000 0.928 187 M CB 1.742 34.356 32.600 0.024 0.000 1.648 187 M HN 0.203 nan 8.290 nan 0.000 0.460 188 D N 4.750 125.161 120.400 0.018 0.000 2.608 188 D HA 0.154 4.794 4.640 0.000 0.000 0.224 188 D C -0.641 175.627 176.300 -0.054 0.000 1.123 188 D CA -0.028 53.928 54.000 -0.073 0.000 1.030 188 D CB -0.344 40.441 40.800 -0.025 0.000 1.093 188 D HN 0.343 nan 8.370 nan 0.000 0.497 189 Y N 0.863 121.188 120.300 0.042 0.000 2.578 189 Y HA 0.323 4.873 4.550 0.000 0.000 0.339 189 Y C -2.137 173.891 175.900 0.214 0.000 1.231 189 Y CA -2.573 55.597 58.100 0.116 0.000 1.461 189 Y CB -0.788 37.763 38.460 0.150 0.000 1.323 189 Y HN 0.154 nan 8.280 nan 0.000 0.590 190 P HA 0.115 nan 4.420 nan 0.000 0.271 190 P C -2.556 174.967 177.300 0.371 0.000 1.216 190 P CA -1.192 62.076 63.100 0.280 0.000 0.776 190 P CB 0.624 32.447 31.700 0.206 0.000 0.881 191 P HA 0.085 nan 4.420 nan 0.000 0.273 191 P C -0.138 177.211 177.300 0.082 0.000 1.250 191 P CA -0.290 62.965 63.100 0.257 0.000 0.793 191 P CB 0.396 32.177 31.700 0.135 0.000 1.011 192 F N 0.658 120.583 119.950 -0.042 0.000 2.578 192 F HA 0.304 4.831 4.527 0.000 0.000 0.376 192 F C 1.565 177.105 175.800 -0.434 0.000 1.085 192 F CA 1.870 59.686 58.000 -0.307 0.000 1.260 192 F CB -0.374 38.544 39.000 -0.138 0.000 1.095 192 F HN 0.696 nan 8.300 nan 0.000 0.573 193 G N 3.606 111.670 108.800 -1.227 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 0.269 174.588 174.900 -0.968 0.000 0.989 193 G CA 0.166 44.360 45.100 -1.510 0.000 0.682 193 G HN 1.528 nan 8.290 nan 0.000 0.522 194 A N -0.610 121.823 122.820 -0.646 0.000 2.628 194 A HA 0.724 5.044 4.320 0.000 0.000 0.267 194 A C 1.268 178.821 177.584 -0.052 0.000 1.159 194 A CA 1.242 53.153 52.037 -0.210 0.000 0.972 194 A CB 0.250 19.191 19.000 -0.099 0.000 1.211 194 A HN 1.804 nan 8.150 nan 0.000 0.576 195 G N 0.449 109.235 108.800 -0.022 0.000 2.398 195 G HA2 0.421 4.381 3.960 0.000 0.000 0.246 195 G HA3 0.421 4.381 3.960 0.000 0.000 0.246 195 G C 0.012 174.997 174.900 0.143 0.000 1.289 195 G CA -0.287 44.877 45.100 0.108 0.000 0.869 195 G HN 0.423 nan 8.290 nan 0.000 0.543 196 R N 2.348 122.909 120.500 0.102 0.000 2.536 196 R HA 0.289 4.629 4.340 0.000 0.000 0.279 196 R C -2.430 173.898 176.300 0.045 0.000 1.001 196 R CA -1.552 54.591 56.100 0.072 0.000 1.027 196 R CB 1.377 31.722 30.300 0.076 0.000 1.096 196 R HN 0.321 nan 8.270 nan 0.000 0.502 197 P HA 0.036 nan 4.420 nan 0.000 0.271 197 P C 0.422 177.730 177.300 0.013 0.000 1.216 197 P CA 0.409 63.505 63.100 -0.007 0.000 0.776 197 P CB 0.667 32.348 31.700 -0.032 0.000 0.881 198 G N 0.513 109.337 108.800 0.040 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 0.109 175.026 174.900 0.029 0.000 0.977 198 G CA 0.009 45.113 45.100 0.007 0.000 0.659 198 G HN 0.550 nan 8.290 nan 0.000 0.533 199 Q N -1.403 118.476 119.800 0.131 0.000 2.445 199 Q HA 0.561 4.901 4.340 0.000 0.000 0.281 199 Q C -0.235 175.942 176.000 0.295 0.000 1.101 199 Q CA -1.230 54.724 55.803 0.250 0.000 0.833 199 Q CB 1.170 30.031 28.738 0.206 0.000 1.416 199 Q HN 0.288 nan 8.270 nan 0.000 0.451 200 F N 0.919 120.996 119.950 0.211 0.000 2.571 200 F HA 0.239 4.766 4.527 0.000 0.000 0.390 200 F C 1.174 177.046 175.800 0.121 0.000 1.043 200 F CA 1.997 60.075 58.000 0.130 0.000 1.164 200 F CB -0.014 38.965 39.000 -0.035 0.000 1.049 200 F HN 0.786 nan 8.300 nan 0.000 0.552 201 G N 4.043 112.713 108.800 -0.217 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 0.693 175.553 174.900 -0.066 0.000 0.993 201 G CA 0.239 45.246 45.100 -0.156 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 -0.013 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 1.266 55.250 54.000 -0.027 0.000 0.857 202 D CB 0.443 41.270 40.800 0.045 0.000 0.934 202 D HN 0.757 nan 8.370 nan 0.000 0.475 203 I N -0.345 120.167 120.570 -0.096 0.000 2.447 203 I HA 0.253 4.423 4.170 0.000 0.000 0.287 203 I C -1.550 174.478 176.117 -0.149 0.000 1.023 203 I CA -0.604 60.621 61.300 -0.125 0.000 1.083 203 I CB 1.581 39.566 38.000 -0.026 0.000 1.245 203 I HN -0.237 nan 8.210 nan 0.000 0.434 204 Q N 5.106 124.793 119.800 -0.188 0.000 2.321 204 Q HA 0.457 4.797 4.340 0.000 0.000 0.270 204 Q C -1.225 174.792 176.000 0.030 0.000 1.032 204 Q CA -0.644 54.992 55.803 -0.278 0.000 0.784 204 Q CB 2.327 30.523 28.738 -0.903 0.000 1.264 204 Q HN 0.591 nan 8.270 nan 0.000 0.448 205 S N 1.878 117.706 115.700 0.215 0.000 2.552 205 S HA 0.294 4.764 4.470 0.000 0.000 0.314 205 S C 0.754 175.535 174.600 0.301 0.000 1.099 205 S CA -0.548 57.809 58.200 0.262 0.000 1.070 205 S CB 0.635 63.884 63.200 0.082 0.000 0.998 205 S HN 0.635 nan 8.310 nan 0.000 0.474 206 R N 1.782 122.414 120.500 0.220 0.000 2.103 206 R HA -0.061 4.279 4.340 0.000 0.000 0.242 206 R C 0.928 177.229 176.300 0.002 0.000 1.142 206 R CA 1.563 57.664 56.100 0.002 0.000 0.960 206 R CB -0.734 29.411 30.300 -0.259 0.000 0.858 206 R HN 0.817 nan 8.270 nan 0.000 0.439 207 T N -3.226 111.318 114.554 -0.016 0.000 2.896 207 T HA 0.327 4.677 4.350 0.000 0.000 0.297 207 T C -2.383 172.268 174.700 -0.082 0.000 1.108 207 T CA -1.788 60.282 62.100 -0.050 0.000 1.004 207 T CB 2.988 71.826 68.868 -0.050 0.000 1.159 207 T HN -0.168 nan 8.240 nan 0.000 0.499 208 P HA 0.091 nan 4.420 nan 0.000 0.230 208 P C 0.512 177.721 177.300 -0.152 0.000 1.158 208 P CA 0.766 63.726 63.100 -0.232 0.000 0.769 208 P CB 0.192 31.642 31.700 -0.417 0.000 0.807 209 E N -0.685 119.456 120.200 -0.099 0.000 2.452 209 E HA 0.061 4.411 4.350 0.000 0.000 0.197 209 E C 0.800 177.373 176.600 -0.046 0.000 1.022 209 E CA -0.054 56.305 56.400 -0.067 0.000 0.890 209 E CB -0.280 29.387 29.700 -0.054 0.000 0.918 209 E HN 0.041 nan 8.360 nan 0.000 0.496 210 S N 0.877 116.553 115.700 -0.040 0.000 2.558 210 S HA -0.067 4.403 4.470 0.000 0.000 0.293 210 S C 1.102 175.697 174.600 -0.009 0.000 1.292 210 S CA 0.045 58.233 58.200 -0.020 0.000 1.063 210 S CB 0.451 63.648 63.200 -0.004 0.000 0.831 210 S HN -0.006 nan 8.310 nan 0.000 0.499 211 K N 2.530 122.927 120.400 -0.005 0.000 2.078 211 K HA 0.048 4.369 4.320 0.000 0.000 0.203 211 K C -0.143 176.464 176.600 0.012 0.000 1.043 211 K CA 0.918 57.204 56.287 -0.002 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 1.795 122.209 120.400 0.022 0.000 2.295 212 D HA 0.214 4.854 4.640 0.000 0.000 0.248 212 D C 0.083 176.445 176.300 0.102 0.000 1.154 212 D CA -0.548 53.479 54.000 0.045 0.000 0.857 212 D CB 1.296 42.119 40.800 0.039 0.000 1.117 212 D HN -0.100 nan 8.370 nan 0.000 0.468 213 V N 0.024 119.997 119.914 0.099 0.000 2.769 213 V HA 0.575 4.695 4.120 0.000 0.000 0.312 213 V C -0.794 175.366 176.094 0.110 0.000 1.058 213 V CA -1.300 61.081 62.300 0.135 0.000 0.952 213 V CB 1.445 33.305 31.823 0.062 0.000 1.019 213 V HN 0.550 nan 8.190 nan 0.000 0.445 214 Y N 2.667 122.909 120.300 -0.096 0.000 2.308 214 Y HA 0.756 5.306 4.550 0.000 0.000 0.329 214 Y C 0.052 175.813 175.900 -0.231 0.000 1.111 214 Y CA -0.069 57.880 58.100 -0.253 0.000 1.179 214 Y CB 0.999 39.054 38.460 -0.675 0.000 1.201 214 Y HN 1.184 nan 8.280 nan 0.000 0.483 215 A N 5.170 127.418 122.820 -0.953 0.000 2.427 215 A HA 0.516 4.836 4.320 0.000 0.000 0.298 215 A C -1.659 175.411 177.584 -0.857 0.000 1.036 215 A CA -0.797 50.781 52.037 -0.766 0.000 0.701 215 A CB 1.036 19.807 19.000 -0.382 0.000 1.250 215 A HN 0.734 nan 8.150 nan 0.000 0.412 216 N N 1.558 119.864 118.700 -0.657 0.000 2.710 216 N HA 0.252 4.992 4.740 0.000 0.000 0.244 216 N C -0.672 174.680 175.510 -0.264 0.000 1.321 216 N CA 0.278 53.092 53.050 -0.393 0.000 0.758 216 N CB 1.103 39.429 38.487 -0.268 0.000 1.284 216 N HN 0.627 nan 8.380 nan 0.000 0.530 217 T N -0.469 113.910 114.554 -0.291 0.000 3.326 217 T HA 0.162 4.512 4.350 0.000 0.000 0.274 217 T C 0.428 175.024 174.700 -0.174 0.000 1.608 217 T CA -0.514 61.411 62.100 -0.291 0.000 1.433 217 T CB -0.145 68.350 68.868 -0.621 0.000 1.034 217 T HN 0.354 nan 8.240 nan 0.000 0.694 218 Q N 1.270 121.028 119.800 -0.071 0.000 2.108 218 Q HA -0.123 4.217 4.340 0.000 0.000 0.351 218 Q C -0.035 175.953 176.000 -0.020 0.000 1.135 218 Q CA 0.180 55.961 55.803 -0.037 0.000 1.164 218 Q CB -0.759 27.969 28.738 -0.017 0.000 1.462 218 Q HN 0.713 nan 8.270 nan 0.000 0.357 219 L N 1.005 122.199 121.223 -0.049 0.000 2.433 219 L HA 0.114 4.454 4.340 0.000 0.000 0.275 219 L C -0.458 176.406 176.870 -0.010 0.000 1.128 219 L CA -0.120 54.704 54.840 -0.027 0.000 0.875 219 L CB 0.619 42.613 42.059 -0.108 0.000 1.171 219 L HN -0.044 nan 8.230 nan 0.000 0.463 220 V N 6.472 126.413 119.914 0.046 0.000 2.482 220 V HA 0.315 4.435 4.120 0.000 0.000 0.295 220 V C 0.065 176.216 176.094 0.095 0.000 1.026 220 V CA -0.612 61.715 62.300 0.045 0.000 0.856 220 V CB 1.844 33.690 31.823 0.038 0.000 1.001 220 V HN 0.555 nan 8.190 nan 0.000 0.424 221 L N 4.734 126.011 121.223 0.090 0.000 2.349 221 L HA 0.451 4.791 4.340 0.000 0.000 0.275 221 L C 0.321 177.312 176.870 0.201 0.000 1.115 221 L CA 0.023 54.955 54.840 0.153 0.000 0.820 221 L CB 0.759 42.906 42.059 0.147 0.000 1.135 221 L HN 0.638 nan 8.230 nan 0.000 0.445 222 Q N 2.170 122.037 119.800 0.111 0.000 2.248 222 Q HA 0.418 4.758 4.340 0.000 0.000 0.263 222 Q C -0.509 175.272 176.000 -0.365 0.000 1.007 222 Q CA -0.975 54.819 55.803 -0.015 0.000 0.877 222 Q CB 2.128 30.832 28.738 -0.056 0.000 1.315 222 Q HN 0.405 nan 8.270 nan 0.000 0.454 223 R N 2.514 122.700 120.500 -0.522 0.000 2.449 223 R HA 0.141 4.481 4.340 0.000 0.000 0.296 223 R C -2.123 173.812 176.300 -0.608 0.000 1.047 223 R CA -1.136 54.347 56.100 -1.029 0.000 1.018 223 R CB 0.279 30.306 30.300 -0.455 0.000 0.962 223 R HN 0.374 nan 8.270 nan 0.000 0.428 224 P HA 0.036 nan 4.420 nan 0.000 0.272 224 P C -0.926 176.373 177.300 -0.001 0.000 1.223 224 P CA -0.240 62.704 63.100 -0.259 0.000 0.784 224 P CB 0.757 32.337 31.700 -0.200 0.000 0.923 225 A N 2.143 125.122 122.820 0.265 0.000 2.466 225 A HA 0.417 4.737 4.320 0.000 0.000 0.238 225 A C 0.714 178.351 177.584 0.088 0.000 1.074 225 A CA -0.011 52.098 52.037 0.120 0.000 0.774 225 A CB -0.586 18.446 19.000 0.054 0.000 1.015 225 A HN 0.663 nan 8.150 nan 0.000 0.498 226 A N 1.154 124.014 122.820 0.067 0.000 2.561 226 A HA 0.454 4.774 4.320 0.000 0.000 0.251 226 A C 1.620 179.292 177.584 0.148 0.000 1.062 226 A CA 0.775 52.873 52.037 0.102 0.000 0.761 226 A CB -1.137 17.915 19.000 0.086 0.000 0.986 226 A HN 2.768 nan 8.150 nan 0.000 0.510 227 G N 2.716 111.651 108.800 0.225 0.000 2.203 227 G HA2 -0.189 3.772 3.960 0.000 0.000 0.263 227 G HA3 -0.189 3.772 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 46.044 45.100 0.355 0.000 0.749 227 G HN 1.283 nan 8.290 nan 0.000 0.512 228 T N -0.128 114.504 114.554 0.131 0.000 2.812 228 T HA 0.519 4.870 4.350 0.000 0.000 0.282 228 T C 0.115 174.899 174.700 0.139 0.000 0.990 228 T CA -0.480 61.667 62.100 0.079 0.000 0.960 228 T CB 2.444 71.282 68.868 -0.050 0.000 0.948 228 T HN 0.455 nan 8.240 nan 0.000 0.438 229 V N 6.961 126.930 119.914 0.091 0.000 2.334 229 V HA 0.491 4.611 4.120 0.000 0.000 0.267 229 V C 0.034 176.232 176.094 0.174 0.000 1.040 229 V CA -0.446 61.903 62.300 0.081 0.000 0.866 229 V CB -0.614 31.185 31.823 -0.040 0.000 1.019 229 V HN 1.016 nan 8.190 nan 0.000 0.468 230 H N 2.865 121.927 119.070 -0.013 0.000 2.987 230 H HA 0.486 5.042 4.556 0.000 0.000 0.316 230 H C -1.902 173.436 175.328 0.017 0.000 1.380 230 H CA -1.195 54.857 56.048 0.006 0.000 1.160 230 H CB 1.742 31.508 29.762 0.006 0.000 1.865 230 H HN 0.138 nan 8.280 nan 0.000 0.521 231 V N 2.976 122.817 119.914 -0.120 0.000 2.235 231 V HA 0.283 4.403 4.120 0.000 0.000 0.266 231 V C -2.266 173.779 176.094 -0.081 0.000 1.055 231 V CA -1.169 61.054 62.300 -0.128 0.000 0.844 231 V CB 0.331 32.156 31.823 0.003 0.000 1.097 231 V HN 0.528 nan 8.190 nan 0.000 0.453 232 P HA 0.394 nan 4.420 nan 0.000 0.275 232 P C -1.192 176.142 177.300 0.057 0.000 1.227 232 P CA 0.029 63.046 63.100 -0.138 0.000 0.781 232 P CB 0.820 32.378 31.700 -0.237 0.000 0.906 233 Y N -1.407 118.859 120.300 -0.056 0.000 2.609 233 Y HA 0.644 5.194 4.550 0.000 0.000 0.336 233 Y C -1.051 174.841 175.900 -0.014 0.000 1.129 233 Y CA -1.255 56.827 58.100 -0.031 0.000 1.040 233 Y CB 0.856 39.300 38.460 -0.027 0.000 1.310 233 Y HN 0.406 nan 8.280 nan 0.000 0.460 234 S N 2.176 117.916 115.700 0.066 0.000 2.478 234 S HA 0.726 5.196 4.470 0.000 0.000 0.312 234 S C -0.994 173.672 174.600 0.110 0.000 1.094 234 S CA -0.580 57.622 58.200 0.004 0.000 1.081 234 S CB 2.035 65.236 63.200 0.002 0.000 1.007 234 S HN 0.930 nan 8.310 nan 0.000 0.475 235 Q N 0.924 120.780 119.800 0.092 0.000 2.648 235 Q HA 0.679 5.019 4.340 0.000 0.000 0.300 235 Q C -1.880 174.170 176.000 0.083 0.000 0.954 235 Q CA -1.094 54.788 55.803 0.131 0.000 0.757 235 Q CB 2.058 30.965 28.738 0.282 0.000 1.482 235 Q HN 1.009 nan 8.270 nan 0.000 0.437 236 A N 2.272 125.139 122.820 0.078 0.000 2.292 236 A HA 0.682 5.002 4.320 0.000 0.000 0.319 236 A C -2.500 175.188 177.584 0.173 0.000 1.206 236 A CA -1.391 50.689 52.037 0.072 0.000 0.835 236 A CB 0.459 19.472 19.000 0.021 0.000 1.164 236 A HN 0.403 nan 8.150 nan 0.000 0.505 237 P HA 0.052 nan 4.420 nan 0.000 0.270 237 P C 0.301 177.720 177.300 0.198 0.000 1.223 237 P CA -0.095 63.099 63.100 0.155 0.000 0.785 237 P CB 0.480 32.221 31.700 0.068 0.000 0.923 238 S N 1.076 116.829 115.700 0.087 0.000 2.885 238 S HA -0.010 4.460 4.470 0.000 0.000 0.334 238 S C 1.862 176.589 174.600 0.213 0.000 1.224 238 S CA 0.444 58.681 58.200 0.062 0.000 1.080 238 S CB -0.819 62.293 63.200 -0.146 0.000 0.801 238 S HN 0.618 nan 8.310 nan 0.000 0.510 239 G N 4.569 113.537 108.800 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 45.911 45.100 0.310 0.000 0.775 239 G HN 0.779 nan 8.290 nan 0.000 0.545 240 F N 1.391 121.444 119.950 0.172 0.000 2.146 240 F HA 0.137 4.664 4.527 0.000 0.000 0.298 240 F C 2.581 178.512 175.800 0.219 0.000 1.096 240 F CA 1.479 59.594 58.000 0.192 0.000 1.275 240 F CB -0.053 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 -1.056 119.397 120.400 0.089 0.000 2.097 241 K HA -0.234 4.086 4.320 0.000 0.000 0.206 241 K C 2.049 178.639 176.600 -0.018 0.000 1.049 241 K CA 1.715 57.974 56.287 -0.047 0.000 0.933 241 K CB -0.650 31.872 32.500 0.036 0.000 0.717 241 K HN 0.370 nan 8.250 nan 0.000 0.442 242 Y N -0.084 120.219 120.300 0.005 0.000 2.200 242 Y HA -0.254 4.296 4.550 0.000 0.000 0.290 242 Y C 2.117 178.027 175.900 0.018 0.000 1.137 242 Y CA 1.412 59.525 58.100 0.022 0.000 1.163 242 Y CB -0.375 38.136 38.460 0.085 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 1.743 178.048 176.519 -0.357 0.000 1.212 243 W CA 1.941 59.190 57.345 -0.160 0.000 1.260 243 W CB -0.542 28.993 29.460 0.125 0.000 1.131 243 W HN 0.080 nan 8.180 nan 0.000 0.530 244 L N 1.197 122.056 121.223 -0.606 0.000 2.129 244 L HA -0.268 4.072 4.340 0.000 0.000 0.212 244 L C 2.536 179.000 176.870 -0.676 0.000 1.087 244 L CA 2.246 56.570 54.840 -0.859 0.000 0.757 244 L CB -0.834 40.787 42.059 -0.729 0.000 0.896 244 L HN 0.168 nan 8.230 nan 0.000 0.434 245 K N -1.621 118.469 120.400 -0.518 0.000 2.334 245 K HA 0.020 4.340 4.320 0.000 0.000 0.195 245 K C 1.305 177.637 176.600 -0.448 0.000 1.045 245 K CA 0.296 56.339 56.287 -0.408 0.000 1.004 245 K CB 0.228 32.556 32.500 -0.286 0.000 0.837 245 K HN 0.095 nan 8.250 nan 0.000 0.510 246 E N 1.731 121.587 120.200 -0.574 0.000 2.476 246 E HA 0.003 4.353 4.350 0.000 0.000 0.199 246 E C 1.693 178.019 176.600 -0.456 0.000 1.021 246 E CA 0.100 56.203 56.400 -0.496 0.000 0.907 246 E CB 0.401 29.736 29.700 -0.608 0.000 0.974 246 E HN 0.456 nan 8.360 nan 0.000 0.489 247 R N 1.089 121.131 120.500 -0.763 0.000 2.127 247 R HA -0.051 4.289 4.340 0.000 0.000 0.238 247 R C 1.219 177.313 176.300 -0.344 0.000 1.134 247 R CA 1.122 56.697 56.100 -0.876 0.000 0.975 247 R CB -0.646 28.549 30.300 -1.840 0.000 0.865 247 R HN 0.022 nan 8.270 nan 0.000 0.447 248 G N 0.705 109.364 108.800 -0.235 0.000 2.642 248 G HA2 -0.157 3.803 3.960 0.000 0.000 0.231 248 G HA3 -0.157 3.803 3.960 0.000 0.000 0.231 248 G C -0.376 174.566 174.900 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 -0.030 122.826 122.820 0.061 0.000 2.440 249 A HA 0.719 5.039 4.320 0.000 0.000 0.251 249 A C 1.148 178.813 177.584 0.135 0.000 1.089 249 A CA 1.157 53.221 52.037 0.045 0.000 0.779 249 A CB 0.096 19.081 19.000 -0.026 0.000 1.022 249 A HN 2.435 nan 8.150 nan 0.000 0.492 250 S N 2.041 117.761 115.700 0.033 0.000 2.617 250 S HA 0.305 4.775 4.470 0.000 0.000 0.259 250 S C 1.088 175.617 174.600 -0.119 0.000 1.301 250 S CA -0.352 57.620 58.200 -0.380 0.000 0.984 250 S CB 0.199 63.097 63.200 -0.503 0.000 0.954 250 S HN 0.564 nan 8.310 nan 0.000 0.572 251 L N 0.307 121.417 121.223 -0.188 0.000 2.187 251 L HA -0.165 4.175 4.340 0.000 0.000 0.213 251 L C 2.976 179.777 176.870 -0.115 0.000 1.100 251 L CA 1.603 56.384 54.840 -0.098 0.000 0.765 251 L CB -0.650 41.350 42.059 -0.099 0.000 0.904 251 L HN 0.824 nan 8.230 nan 0.000 0.437 252 Q N -0.522 119.173 119.800 -0.174 0.000 2.234 252 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 252 Q C 1.874 177.638 176.000 -0.393 0.000 0.980 252 Q CA 1.737 57.361 55.803 -0.298 0.000 0.869 252 Q CB -0.038 28.463 28.738 -0.396 0.000 0.912 252 Q HN 0.568 nan 8.270 nan 0.000 0.436 253 H N -2.099 116.935 119.070 -0.060 0.000 2.604 253 H HA 0.177 4.733 4.556 0.000 0.000 0.273 253 H C 1.626 176.929 175.328 -0.040 0.000 0.971 253 H CA 1.438 57.459 56.048 -0.045 0.000 1.249 253 H CB 0.319 30.057 29.762 -0.040 0.000 1.449 253 H HN 0.500 nan 8.280 nan 0.000 0.512 254 T N -1.373 113.222 114.554 0.067 0.000 3.037 254 T HA 0.357 4.707 4.350 0.000 0.000 0.252 254 T C 1.220 175.922 174.700 0.003 0.000 1.073 254 T CA 0.177 62.298 62.100 0.034 0.000 1.091 254 T CB -0.093 68.803 68.868 0.047 0.000 0.935 254 T HN 0.251 nan 8.240 nan 0.000 0.488 255 A N 3.636 126.451 122.820 -0.008 0.000 2.511 255 A HA 0.529 4.849 4.320 0.000 0.000 0.242 255 A C -1.958 175.621 177.584 -0.007 0.000 1.069 255 A CA -1.041 51.002 52.037 0.010 0.000 0.763 255 A CB -0.378 18.618 19.000 -0.006 0.000 1.001 255 A HN 0.370 nan 8.150 nan 0.000 0.498 256 P HA 0.412 nan 4.420 nan 0.000 0.275 256 P C -0.066 177.197 177.300 -0.061 0.000 1.266 256 P CA -0.359 62.610 63.100 -0.219 0.000 0.793 256 P CB -0.043 31.361 31.700 -0.492 0.000 1.074 257 F N -2.371 117.572 119.950 -0.012 0.000 3.069 257 F HA -0.193 4.334 4.527 0.000 0.000 0.285 257 F C 1.300 177.100 175.800 0.001 0.000 0.827 257 F CA 0.785 58.785 58.000 -0.000 0.000 1.108 257 F CB -2.654 36.357 39.000 0.019 0.000 1.252 257 F HN 0.630 nan 8.300 nan 0.000 0.483 258 G N -0.652 108.195 108.800 0.078 0.000 2.249 258 G HA2 -0.335 3.625 3.960 0.000 0.000 0.273 258 G HA3 -0.335 3.625 3.960 0.000 0.000 0.273 258 G C 0.252 175.174 174.900 0.036 0.000 1.036 258 G CA -0.202 44.916 45.100 0.030 0.000 0.824 258 G HN 0.697 nan 8.290 nan 0.000 0.504 259 c N 0.903 119.536 118.600 0.055 0.000 2.642 259 c HA 0.380 4.950 4.570 0.000 0.000 0.420 259 c C 0.741 174.808 174.090 -0.039 0.000 1.349 259 c CA -0.359 55.983 56.329 0.022 0.000 1.821 259 c CB 0.592 43.113 42.510 0.019 0.000 2.637 259 c HN 0.562 nan 8.230 nan 0.000 0.605 260 Q N 3.253 123.029 119.800 -0.040 0.000 2.307 260 Q HA 0.523 4.863 4.340 0.000 0.000 0.262 260 Q C -0.466 175.500 176.000 -0.056 0.000 0.961 260 Q CA -0.278 55.489 55.803 -0.060 0.000 0.882 260 Q CB 1.714 30.429 28.738 -0.040 0.000 1.264 260 Q HN 0.550 nan 8.270 nan 0.000 0.446 261 I N 1.621 122.148 120.570 -0.071 0.000 2.354 261 I HA 0.599 4.769 4.170 0.000 0.000 0.292 261 I C -0.018 176.094 176.117 -0.008 0.000 0.989 261 I CA -0.661 60.625 61.300 -0.023 0.000 1.188 261 I CB 1.048 39.028 38.000 -0.033 0.000 1.342 261 I HN 0.528 nan 8.210 nan 0.000 0.457 262 A N 5.001 127.835 122.820 0.025 0.000 2.386 262 A HA 0.936 5.256 4.320 0.000 0.000 0.308 262 A C -0.043 177.545 177.584 0.007 0.000 1.128 262 A CA -0.414 51.627 52.037 0.006 0.000 0.789 262 A CB 1.688 20.686 19.000 -0.003 0.000 1.325 262 A HN 0.742 nan 8.150 nan 0.000 0.437 263 T N -1.921 112.627 114.554 -0.011 0.000 2.926 263 T HA 0.571 4.921 4.350 0.000 0.000 0.289 263 T C -0.044 174.636 174.700 -0.033 0.000 1.054 263 T CA -0.332 61.753 62.100 -0.025 0.000 1.015 263 T CB 1.052 69.912 68.868 -0.014 0.000 1.167 263 T HN 1.430 nan 8.240 nan 0.000 0.526 264 N N 1.776 120.451 118.700 -0.042 0.000 2.641 264 N HA -0.102 4.638 4.740 0.000 0.000 0.267 264 N C -2.445 173.042 175.510 -0.039 0.000 1.087 264 N CA 0.363 53.393 53.050 -0.034 0.000 0.731 264 N CB -0.807 37.672 38.487 -0.012 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 -0.210 177.018 177.300 -0.120 0.000 1.264 265 P CA -0.770 62.268 63.100 -0.103 0.000 0.824 265 P CB 0.904 32.539 31.700 -0.108 0.000 1.092 266 V N 0.278 120.074 119.914 -0.198 0.000 2.529 266 V HA 0.443 4.563 4.120 0.000 0.000 0.292 266 V C 0.139 176.112 176.094 -0.203 0.000 1.028 266 V CA -0.183 61.992 62.300 -0.207 0.000 1.074 266 V CB -0.468 31.172 31.823 -0.304 0.000 0.958 266 V HN 0.830 nan 8.190 nan 0.000 0.481 267 R N 3.762 124.251 120.500 -0.018 0.000 2.680 267 R HA 0.806 5.146 4.340 0.000 0.000 0.269 267 R C -1.063 175.388 176.300 0.251 0.000 1.026 267 R CA -0.452 55.701 56.100 0.089 0.000 0.889 267 R CB 1.821 32.129 30.300 0.013 0.000 1.241 267 R HN 1.032 nan 8.270 nan 0.000 0.463 268 A N 2.154 125.119 122.820 0.242 0.000 2.249 268 A HA 0.551 4.871 4.320 0.000 0.000 0.314 268 A C -0.409 177.187 177.584 0.019 0.000 1.290 268 A CA -0.672 51.388 52.037 0.038 0.000 0.893 268 A CB 0.941 19.852 19.000 -0.149 0.000 1.165 268 A HN 0.415 nan 8.150 nan 0.000 0.530 269 V N 3.420 123.337 119.914 0.006 0.000 2.459 269 V HA 0.336 4.456 4.120 0.000 0.000 0.295 269 V C -0.102 175.999 176.094 0.012 0.000 1.029 269 V CA -0.884 61.421 62.300 0.008 0.000 0.874 269 V CB 1.115 32.940 31.823 0.003 0.000 0.985 269 V HN 0.971 nan 8.190 nan 0.000 0.438 270 N N 1.269 119.983 118.700 0.025 0.000 2.738 270 N HA -0.167 4.573 4.740 0.000 0.000 0.249 270 N C -0.115 175.431 175.510 0.059 0.000 1.047 270 N CA 0.660 53.733 53.050 0.039 0.000 0.707 270 N CB -1.590 36.917 38.487 0.033 0.000 0.937 270 N HN 0.720 nan 8.380 nan 0.000 0.545 271 c N -0.203 118.439 118.600 0.070 0.000 2.365 271 c HA 0.819 5.389 4.570 0.000 0.000 0.374 271 c C 1.344 175.487 174.090 0.089 0.000 1.318 271 c CA -0.283 56.117 56.329 0.119 0.000 2.239 271 c CB 1.235 43.840 42.510 0.157 0.000 2.144 271 c HN 0.619 nan 8.230 nan 0.000 0.581 272 A N 0.627 123.487 122.820 0.066 0.000 2.978 272 A HA 0.580 4.900 4.320 0.000 0.000 0.341 272 A C -0.880 176.237 177.584 -0.779 0.000 1.105 272 A CA -0.101 51.831 52.037 -0.174 0.000 0.819 272 A CB 0.398 19.415 19.000 0.027 0.000 1.080 272 A HN 0.830 nan 8.150 nan 0.000 0.476 273 V N 2.122 121.786 119.914 -0.416 0.000 2.488 273 V HA 0.727 4.847 4.120 0.000 0.000 0.293 273 V C 0.428 176.412 176.094 -0.183 0.000 1.027 273 V CA 1.131 63.169 62.300 -0.437 0.000 0.862 273 V CB 0.826 32.589 31.823 -0.099 0.000 1.008 273 V HN 2.335 nan 8.190 nan 0.000 0.428 274 G N 6.040 114.719 108.800 -0.202 0.000 2.796 274 G HA2 -0.188 3.772 3.960 0.000 0.000 0.226 274 G HA3 -0.188 3.772 3.960 0.000 0.000 0.226 274 G C -0.420 174.433 174.900 -0.078 0.000 1.381 274 G CA 0.104 45.145 45.100 -0.098 0.000 0.867 274 G HN 1.352 nan 8.290 nan 0.000 0.552 275 N N -1.218 117.451 118.700 -0.051 0.000 2.815 275 N HA 0.689 5.429 4.740 0.000 0.000 0.315 275 N C -0.396 175.096 175.510 -0.029 0.000 1.320 275 N CA -0.911 52.109 53.050 -0.051 0.000 0.846 275 N CB 1.954 40.403 38.487 -0.063 0.000 1.344 275 N HN 0.835 nan 8.380 nan 0.000 0.593 276 M N 0.514 120.093 119.600 -0.035 0.000 2.124 276 M HA 0.364 4.844 4.480 0.000 0.000 0.280 276 M C -3.024 173.267 176.300 -0.016 0.000 0.954 276 M CA -1.671 53.622 55.300 -0.011 0.000 0.958 276 M CB 2.300 34.904 32.600 0.008 0.000 1.611 276 M HN 0.285 nan 8.290 nan 0.000 0.449 277 P HA 0.394 nan 4.420 nan 0.000 0.275 277 P C -1.207 176.098 177.300 0.008 0.000 1.227 277 P CA -0.007 63.085 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 1.341 121.915 120.570 0.006 0.000 2.466 278 I HA 0.301 4.471 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 -0.488 60.839 61.300 0.044 0.000 1.078 278 I CB 2.005 40.063 38.000 0.097 0.000 1.249 278 I HN 0.202 nan 8.210 nan 0.000 0.429 279 S N 7.444 123.146 115.700 0.003 0.000 2.498 279 S HA 0.716 5.186 4.470 0.000 0.000 0.317 279 S C -0.773 173.760 174.600 -0.110 0.000 1.090 279 S CA -0.443 57.722 58.200 -0.059 0.000 1.089 279 S CB 0.427 63.590 63.200 -0.061 0.000 0.997 279 S HN 0.430 nan 8.310 nan 0.000 0.470 280 I N 4.006 124.479 120.570 -0.162 0.000 2.411 280 I HA 0.335 4.505 4.170 0.000 0.000 0.284 280 I C -0.338 175.632 176.117 -0.246 0.000 1.012 280 I CA -0.551 60.526 61.300 -0.372 0.000 1.119 280 I CB 1.721 39.458 38.000 -0.439 0.000 1.261 280 I HN 0.508 nan 8.210 nan 0.000 0.448 281 D N 8.137 128.374 120.400 -0.272 0.000 2.468 281 D HA 0.295 4.935 4.640 0.000 0.000 0.218 281 D C -0.137 176.097 176.300 -0.109 0.000 1.155 281 D CA -0.329 53.583 54.000 -0.147 0.000 0.924 281 D CB 0.604 41.333 40.800 -0.119 0.000 1.029 281 D HN 0.374 nan 8.370 nan 0.000 0.515 282 I N 5.564 126.142 120.570 0.013 0.000 2.471 282 I HA 0.119 4.289 4.170 0.000 0.000 0.286 282 I C -1.657 174.569 176.117 0.182 0.000 1.079 282 I CA -1.421 59.929 61.300 0.083 0.000 1.398 282 I CB 0.801 38.870 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 0.416 177.828 177.300 0.187 0.000 1.223 283 P CA -0.207 62.966 63.100 0.121 0.000 0.784 283 P CB 0.949 32.698 31.700 0.080 0.000 0.923 284 E N 2.230 122.526 120.200 0.159 0.000 2.097 284 E HA -0.239 4.111 4.350 0.000 0.000 0.196 284 E C 1.968 178.653 176.600 0.142 0.000 1.000 284 E CA 2.057 58.544 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 0.578 123.451 122.820 0.089 0.000 1.972 285 A HA -0.087 4.233 4.320 0.000 0.000 0.219 285 A C 2.349 179.939 177.584 0.011 0.000 1.169 285 A CA 1.702 53.773 52.037 0.056 0.000 0.635 285 A CB -0.746 18.279 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 0.611 178.010 177.584 -0.308 0.000 1.163 286 A CA 0.257 52.154 52.037 -0.233 0.000 0.646 286 A CB -0.406 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 0.825 120.730 119.950 -0.076 0.000 2.399 287 F HA 0.416 4.943 4.527 0.000 0.000 0.342 287 F C 0.949 176.783 175.800 0.056 0.000 1.106 287 F CA 0.300 58.258 58.000 -0.069 0.000 1.196 287 F CB 1.233 40.063 39.000 -0.284 0.000 1.163 287 F HN 0.027 nan 8.300 nan 0.000 0.547 288 T N 0.765 115.503 114.554 0.308 0.000 2.824 288 T HA 0.550 4.900 4.350 0.000 0.000 0.282 288 T C -0.239 174.610 174.700 0.249 0.000 0.993 288 T CA -1.214 61.018 62.100 0.219 0.000 0.967 288 T CB 1.155 70.077 68.868 0.089 0.000 0.960 288 T HN 0.480 nan 8.240 nan 0.000 0.441 289 R N 1.519 122.095 120.500 0.126 0.000 2.694 289 R HA 0.226 4.566 4.340 0.000 0.000 0.268 289 R C 1.988 178.246 176.300 -0.070 0.000 1.061 289 R CA -0.049 55.986 56.100 -0.107 0.000 1.133 289 R CB 0.588 30.770 30.300 -0.197 0.000 1.020 289 R HN 0.700 nan 8.270 nan 0.000 0.475 290 V N 0.396 120.239 119.914 -0.119 0.000 2.392 290 V HA -0.209 3.911 4.120 0.000 0.000 0.249 290 V C 1.822 177.882 176.094 -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 31.094 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 2.185 64.454 62.300 -0.052 0.000 1.049 291 V CB -0.864 30.924 31.823 -0.060 0.000 0.672 291 V HN 0.536 nan 8.190 nan 0.000 0.457 292 D N 0.503 120.883 120.400 -0.033 0.000 2.312 292 D HA 0.089 4.729 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 41.011 40.800 -0.001 0.000 0.924 292 D HN 0.490 nan 8.370 nan 0.000 0.515 293 A N 1.554 124.367 122.820 -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 -1.294 50.736 52.037 -0.011 0.000 0.822 293 A CB 0.667 19.663 19.000 -0.007 0.000 1.131 293 A HN -0.161 nan 8.150 nan 0.000 0.493 294 P HA 0.164 nan 4.420 nan 0.000 0.271 294 P C -0.309 176.980 177.300 -0.018 0.000 1.218 294 P CA -0.022 63.069 63.100 -0.016 0.000 0.780 294 P CB 0.809 32.497 31.700 -0.021 0.000 0.901 295 S N 2.384 118.080 115.700 -0.006 0.000 2.457 295 S HA 0.376 4.846 4.470 0.000 0.000 0.289 295 S C -0.486 174.120 174.600 0.009 0.000 1.163 295 S CA -0.638 57.561 58.200 -0.003 0.000 1.078 295 S CB -0.340 62.860 63.200 0.000 0.000 0.987 295 S HN 0.210 nan 8.310 nan 0.000 0.482 296 L N 5.650 126.875 121.223 0.004 0.000 2.275 296 L HA 0.518 4.858 4.340 0.000 0.000 0.288 296 L C 0.495 177.386 176.870 0.035 0.000 1.046 296 L CA -0.043 54.809 54.840 0.020 0.000 0.805 296 L CB 0.792 42.845 42.059 -0.009 0.000 1.193 296 L HN 0.871 nan 8.230 nan 0.000 0.426 297 T N -1.616 112.974 114.554 0.059 0.000 2.864 297 T HA 0.376 4.726 4.350 0.000 0.000 0.299 297 T C -0.404 174.330 174.700 0.058 0.000 1.166 297 T CA -0.827 61.300 62.100 0.046 0.000 1.007 297 T CB 2.194 71.082 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 0.038 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 0.503 120.132 119.600 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 0.034 0.000 1.205 299 M CA -0.002 55.333 55.300 0.058 0.000 1.122 299 M CB 1.720 34.356 32.600 0.061 0.000 1.571 299 M HN 0.122 nan 8.290 nan 0.000 0.464 300 S N 1.886 117.605 115.700 0.031 0.000 2.546 300 S HA 0.646 5.116 4.470 0.000 0.000 0.274 300 S C -1.202 173.400 174.600 0.004 0.000 1.121 300 S CA -0.969 57.238 58.200 0.012 0.000 0.887 300 S CB 2.044 65.249 63.200 0.008 0.000 1.094 300 S HN 0.900 nan 8.310 nan 0.000 0.474 301 c N 2.863 121.448 118.600 -0.025 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 56.122 56.329 -0.055 0.000 1.432 301 c CB 0.348 42.774 42.510 -0.140 0.000 2.062 301 c HN 1.087 nan 8.230 nan 0.000 0.471 302 E N 4.154 124.342 120.200 -0.020 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 0.044 0.000 0.877 302 E CA -0.759 55.643 56.400 0.004 0.000 0.759 302 E CB 1.824 31.535 29.700 0.018 0.000 1.182 302 E HN 0.366 nan 8.360 nan 0.000 0.418 303 V N 4.616 124.569 119.914 0.066 0.000 2.275 303 V HA 0.193 4.313 4.120 0.000 0.000 0.272 303 V C -1.362 174.808 176.094 0.127 0.000 1.028 303 V CA -1.106 61.286 62.300 0.153 0.000 0.810 303 V CB 0.766 32.725 31.823 0.227 0.000 1.043 303 V HN 0.757 nan 8.190 nan 0.000 0.453 304 P HA 0.182 nan 4.420 nan 0.000 0.227 304 P C 0.271 177.623 177.300 0.087 0.000 1.161 304 P CA 0.597 63.747 63.100 0.084 0.000 0.788 304 P CB 0.810 32.550 31.700 0.066 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 0.044 0.000 1.039 305 A CA -0.478 51.602 52.037 0.071 0.000 0.698 305 A CB 0.988 20.011 19.000 0.038 0.000 1.261 305 A HN 0.178 nan 8.150 nan 0.000 0.405 306 c N 1.377 120.003 118.600 0.042 0.000 2.891 306 c HA 0.870 5.440 4.570 0.000 0.000 0.342 306 c C -0.662 173.415 174.090 -0.022 0.000 1.126 306 c CA 0.080 56.391 56.329 -0.031 0.000 1.322 306 c CB 1.229 43.775 42.510 0.060 0.000 1.763 306 c HN 0.963 nan 8.230 nan 0.000 0.491 307 T N 3.514 118.014 114.554 -0.090 0.000 2.949 307 T HA 0.351 4.702 4.350 0.000 0.000 0.300 307 T C -0.875 173.747 174.700 -0.129 0.000 0.988 307 T CA -0.258 61.775 62.100 -0.112 0.000 0.993 307 T CB 0.505 69.305 68.868 -0.113 0.000 0.984 307 T HN 0.833 nan 8.240 nan 0.000 0.442 308 H N 1.237 120.276 119.070 -0.052 0.000 3.015 308 H HA 0.666 5.222 4.556 0.000 0.000 0.268 308 H C 0.222 175.515 175.328 -0.059 0.000 1.113 308 H CA -0.550 55.467 56.048 -0.053 0.000 1.479 308 H CB 0.105 29.855 29.762 -0.020 0.000 1.493 308 H HN 0.490 nan 8.280 nan 0.000 0.486 309 S N 1.629 117.310 115.700 -0.032 0.000 2.752 309 S HA 0.317 4.787 4.470 0.000 0.000 0.284 309 S C 0.600 175.141 174.600 -0.099 0.000 1.189 309 S CA -0.504 57.657 58.200 -0.064 0.000 0.835 309 S CB 1.200 64.333 63.200 -0.112 0.000 1.192 309 S HN 0.420 nan 8.310 nan 0.000 0.506 310 S N 1.534 117.170 115.700 -0.106 0.000 2.402 310 S HA -0.012 4.458 4.470 0.000 0.000 0.229 310 S C 0.730 175.143 174.600 -0.311 0.000 1.021 310 S CA 1.482 59.587 58.200 -0.159 0.000 0.974 310 S CB -0.747 62.396 63.200 -0.095 0.000 0.800 310 S HN 0.880 nan 8.310 nan 0.000 0.484 311 D N 0.057 120.277 120.400 -0.301 0.000 2.506 311 D HA 0.119 4.759 4.640 0.000 0.000 0.272 311 D C -0.698 175.333 176.300 -0.448 0.000 1.214 311 D CA -0.826 52.939 54.000 -0.392 0.000 1.067 311 D CB 0.014 40.692 40.800 -0.203 0.000 1.117 311 D HN 0.130 nan 8.370 nan 0.000 0.578 312 F N -0.056 119.813 119.950 -0.135 0.000 2.679 312 F HA 0.355 4.882 4.527 0.000 0.000 0.351 312 F C 1.720 177.396 175.800 -0.206 0.000 1.279 312 F CA -0.367 57.534 58.000 -0.165 0.000 1.227 312 F CB 0.289 39.214 39.000 -0.125 0.000 1.623 312 F HN 0.514 nan 8.300 nan 0.000 0.666 313 G N 1.140 109.844 108.800 -0.160 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 0.796 175.516 174.900 -0.301 0.000 1.157 313 G CA 0.126 45.115 45.100 -0.185 0.000 0.779 313 G HN 0.694 nan 8.290 nan 0.000 0.539 314 G N -0.468 107.970 108.800 -0.602 0.000 2.371 314 G HA2 0.489 4.449 3.960 0.000 0.000 0.326 314 G HA3 0.489 4.449 3.960 0.000 0.000 0.326 314 G C -1.338 173.147 174.900 -0.691 0.000 1.127 314 G CA -0.309 44.110 45.100 -1.135 0.000 0.885 314 G HN 0.108 nan 8.290 nan 0.000 0.477 315 V N 0.922 120.716 119.914 -0.200 0.000 2.487 315 V HA 0.772 4.892 4.120 0.000 0.000 0.298 315 V C 0.100 176.401 176.094 0.345 0.000 1.028 315 V CA -0.676 61.682 62.300 0.097 0.000 0.860 315 V CB 1.389 33.240 31.823 0.046 0.000 0.991 315 V HN 1.149 nan 8.190 nan 0.000 0.427 316 A N 5.780 128.823 122.820 0.372 0.000 2.374 316 A HA 0.901 5.221 4.320 0.000 0.000 0.305 316 A C -1.019 176.664 177.584 0.165 0.000 1.053 316 A CA -0.487 51.729 52.037 0.299 0.000 0.726 316 A CB 1.120 20.316 19.000 0.328 0.000 1.229 316 A HN 0.760 nan 8.150 nan 0.000 0.431 317 I N 2.946 123.582 120.570 0.110 0.000 2.330 317 I HA 0.347 4.517 4.170 0.000 0.000 0.289 317 I C -0.816 175.340 176.117 0.065 0.000 1.001 317 I CA -0.146 61.202 61.300 0.081 0.000 1.193 317 I CB 1.307 39.345 38.000 0.063 0.000 1.345 317 I HN 0.486 nan 8.210 nan 0.000 0.461 318 I N 7.078 127.699 120.570 0.085 0.000 2.355 318 I HA 0.304 4.474 4.170 0.000 0.000 0.288 318 I C -0.033 176.173 176.117 0.148 0.000 0.999 318 I CA -0.564 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 6.509 126.964 120.400 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 55.840 56.287 0.038 0.000 0.932 319 K CB 1.315 33.804 32.500 -0.017 0.000 1.032 319 K HN 0.516 nan 8.250 nan 0.000 0.466 320 Y N -1.682 118.618 120.300 0.000 0.000 2.644 320 Y HA 0.716 5.266 4.550 0.000 0.000 0.338 320 Y C -1.484 174.415 175.900 -0.000 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 0.002 0.000 1.294 320 Y HN 0.419 nan 8.280 nan 0.000 0.472 321 A N 1.441 124.381 122.820 0.200 0.000 2.702 321 A HA 0.800 5.120 4.320 0.000 0.000 0.305 321 A C -0.889 176.802 177.584 0.178 0.000 1.213 321 A CA -0.222 51.884 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 1.435 124.413 122.820 0.263 0.000 2.331 322 A HA 0.569 4.889 4.320 0.000 0.000 0.283 322 A C 1.429 179.069 177.584 0.093 0.000 1.142 322 A CA 0.239 52.381 52.037 0.175 0.000 0.812 322 A CB 0.293 19.418 19.000 0.208 0.000 1.074 322 A HN 1.755 nan 8.150 nan 0.000 0.497 323 S N 1.903 117.635 115.700 0.053 0.000 2.383 323 S HA -0.051 4.419 4.470 0.000 0.000 0.227 323 S C 0.725 175.342 174.600 0.029 0.000 1.026 323 S CA 1.287 59.507 58.200 0.032 0.000 0.981 323 S CB -0.450 62.761 63.200 0.018 0.000 0.818 323 S HN 0.901 nan 8.310 nan 0.000 0.472 324 K N -0.124 120.293 120.400 0.029 0.000 2.499 324 K HA 0.518 4.838 4.320 0.000 0.000 0.277 324 K C -1.425 175.192 176.600 0.029 0.000 1.025 324 K CA -1.200 55.101 56.287 0.024 0.000 0.900 324 K CB 1.385 33.892 32.500 0.011 0.000 1.494 324 K HN -0.038 nan 8.250 nan 0.000 0.442 325 K N 0.139 120.554 120.400 0.024 0.000 2.174 325 K HA 0.526 4.846 4.320 0.000 0.000 0.275 325 K C -0.586 176.017 176.600 0.006 0.000 1.015 325 K CA -0.001 56.300 56.287 0.023 0.000 0.933 325 K CB 1.014 33.528 32.500 0.023 0.000 1.025 325 K HN 0.840 nan 8.250 nan 0.000 0.463 326 G N 2.309 111.108 108.800 -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 -1.854 173.026 174.900 -0.032 0.000 1.399 326 G CA -0.996 44.094 45.100 -0.016 0.000 0.833 326 G HN 0.439 nan 8.290 nan 0.000 0.565 327 K N -0.626 119.752 120.400 -0.036 0.000 2.276 327 K HA 0.626 4.946 4.320 0.000 0.000 0.283 327 K C -0.516 176.050 176.600 -0.056 0.000 1.044 327 K CA -0.068 56.190 56.287 -0.048 0.000 0.944 327 K CB 1.231 33.701 32.500 -0.049 0.000 1.012 327 K HN 0.527 nan 8.250 nan 0.000 0.472 328 c N 2.634 121.191 118.600 -0.070 0.000 2.455 328 c HA 0.704 5.274 4.570 0.000 0.000 0.320 328 c C -0.017 174.040 174.090 -0.056 0.000 1.226 328 c CA -1.050 55.236 56.329 -0.073 0.000 1.569 328 c CB 1.131 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 2.953 125.751 122.820 -0.036 0.000 2.363 329 A HA 0.651 4.971 4.320 0.000 0.000 0.270 329 A C -0.462 177.129 177.584 0.010 0.000 1.121 329 A CA -0.127 51.901 52.037 -0.014 0.000 0.800 329 A CB 0.325 19.318 19.000 -0.011 0.000 1.052 329 A HN 0.768 nan 8.150 nan 0.000 0.493 330 V N 4.279 124.213 119.914 0.034 0.000 2.417 330 V HA 0.449 4.569 4.120 0.000 0.000 0.291 330 V C -0.072 176.107 176.094 0.143 0.000 1.024 330 V CA -0.330 62.005 62.300 0.058 0.000 0.861 330 V CB 1.061 32.899 31.823 0.025 0.000 0.985 330 V HN 0.969 nan 8.190 nan 0.000 0.436 331 H N 2.383 121.469 119.070 0.027 0.000 2.954 331 H HA 0.344 4.900 4.556 0.000 0.000 0.361 331 H C -0.878 174.485 175.328 0.059 0.000 1.122 331 H CA -0.312 55.762 56.048 0.044 0.000 1.217 331 H CB 2.433 32.222 29.762 0.044 0.000 1.776 331 H HN 0.616 nan 8.280 nan 0.000 0.533 332 S N 3.994 119.471 115.700 -0.372 0.000 2.474 332 S HA 0.110 4.580 4.470 0.000 0.000 0.276 332 S C 1.285 175.831 174.600 -0.090 0.000 1.227 332 S CA -0.663 57.435 58.200 -0.170 0.000 1.050 332 S CB 0.274 63.353 63.200 -0.202 0.000 0.939 332 S HN 0.547 nan 8.310 nan 0.000 0.490 333 M N 3.510 123.150 119.600 0.066 0.000 2.595 333 M HA 0.076 4.556 4.480 0.000 0.000 0.248 333 M C 0.439 176.792 176.300 0.089 0.000 1.119 333 M CA 0.525 55.894 55.300 0.115 0.000 1.079 333 M CB -1.063 31.605 32.600 0.113 0.000 1.472 333 M HN 0.461 nan 8.290 nan 0.000 0.501 334 T N 1.329 115.923 114.554 0.067 0.000 2.758 334 T HA 0.282 4.632 4.350 0.000 0.000 0.285 334 T C 1.107 175.818 174.700 0.019 0.000 0.981 334 T CA -0.561 61.576 62.100 0.061 0.000 0.965 334 T CB 1.177 70.105 68.868 0.100 0.000 0.927 334 T HN 0.170 nan 8.240 nan 0.000 0.448 335 N N 2.073 120.793 118.700 0.033 0.000 2.453 335 N HA -0.066 4.674 4.740 0.000 0.000 0.183 335 N C 1.913 177.429 175.510 0.009 0.000 1.041 335 N CA 0.468 53.534 53.050 0.027 0.000 0.900 335 N CB -0.036 38.477 38.487 0.044 0.000 0.961 335 N HN 0.713 nan 8.380 nan 0.000 0.443 336 A N 0.748 123.569 122.820 0.002 0.000 2.014 336 A HA 0.017 4.337 4.320 0.000 0.000 0.218 336 A C 1.183 178.739 177.584 -0.047 0.000 1.163 336 A CA 0.686 52.718 52.037 -0.009 0.000 0.652 336 A CB -0.053 18.951 19.000 0.007 0.000 0.808 336 A HN 0.148 nan 8.150 nan 0.000 0.449 337 V N -1.971 117.879 119.914 -0.106 0.000 2.769 337 V HA 0.769 4.889 4.120 0.000 0.000 0.312 337 V C -0.913 175.094 176.094 -0.144 0.000 1.061 337 V CA -0.255 61.929 62.300 -0.192 0.000 0.931 337 V CB 2.016 33.515 31.823 -0.539 0.000 1.010 337 V HN 0.138 nan 8.190 nan 0.000 0.433 338 T N 6.327 120.850 114.554 -0.052 0.000 2.848 338 T HA 0.651 5.001 4.350 0.000 0.000 0.285 338 T C -0.407 174.412 174.700 0.198 0.000 0.995 338 T CA -0.184 61.938 62.100 0.037 0.000 0.970 338 T CB 1.317 70.232 68.868 0.079 0.000 0.976 338 T HN 0.703 nan 8.240 nan 0.000 0.441 339 I N 2.579 123.212 120.570 0.106 0.000 2.353 339 I HA 0.393 4.563 4.170 0.000 0.000 0.293 339 I C 1.845 177.937 176.117 -0.041 0.000 0.992 339 I CA -0.828 60.523 61.300 0.086 0.000 1.268 339 I CB 1.366 39.380 38.000 0.023 0.000 1.387 339 I HN 0.602 nan 8.210 nan 0.000 0.478 340 R N 4.466 124.700 120.500 -0.442 0.000 2.073 340 R HA -0.088 4.252 4.340 0.000 0.000 0.234 340 R C 0.356 176.448 176.300 -0.347 0.000 1.134 340 R CA 1.148 56.727 56.100 -0.868 0.000 0.952 340 R CB 0.158 29.641 30.300 -1.363 0.000 0.850 340 R HN 0.698 nan 8.270 nan 0.000 0.433 341 E N -0.398 119.675 120.200 -0.213 0.000 2.283 341 E HA 0.176 4.526 4.350 0.000 0.000 0.278 341 E C -0.206 176.367 176.600 -0.044 0.000 1.027 341 E CA 0.249 56.584 56.400 -0.109 0.000 0.843 341 E CB 1.720 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 2.969 125.775 122.820 -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 19.196 19.000 0.014 0.000 0.857 342 A HN 0.688 nan 8.150 nan 0.000 0.468 343 E N -0.356 119.829 120.200 -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 -0.729 55.649 56.400 -0.036 0.000 0.754 343 E CB 1.771 31.442 29.700 -0.047 0.000 1.207 343 E HN 0.400 nan 8.360 nan 0.000 0.426 344 I N -0.307 120.236 120.570 -0.045 0.000 2.730 344 I HA 0.498 4.668 4.170 0.000 0.000 0.298 344 I C -0.604 175.483 176.117 -0.050 0.000 1.089 344 I CA -0.734 60.541 61.300 -0.043 0.000 1.041 344 I CB 1.958 39.932 38.000 -0.043 0.000 1.235 344 I HN 0.388 nan 8.210 nan 0.000 0.423 345 E N 3.695 123.878 120.200 -0.028 0.000 2.152 345 E HA 0.385 4.735 4.350 0.000 0.000 0.285 345 E C -1.224 175.370 176.600 -0.010 0.000 1.043 345 E CA -0.550 55.839 56.400 -0.019 0.000 0.839 345 E CB 1.353 31.052 29.700 -0.002 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 0.579 176.724 176.094 0.085 0.000 1.049 346 V CA 0.084 62.355 62.300 -0.048 0.000 0.969 346 V CB 1.544 33.239 31.823 -0.213 0.000 0.995 346 V HN 0.808 nan 8.190 nan 0.000 0.471 347 E N 2.707 123.050 120.200 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 0.934 57.433 56.400 0.165 0.000 1.096 347 E CB 0.808 30.581 29.700 0.123 0.000 2.013 347 E HN 0.789 nan 8.360 nan 0.000 0.537 348 G N 1.469 110.362 108.800 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 0.199 nan 8.290 nan 0.000 0.731 349 N N 1.270 119.910 118.700 -0.099 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 0.110 53.052 53.050 -0.180 0.000 1.192 349 N CB 1.274 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 -0.561 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 -0.817 0.000 1.114 350 S CA -0.541 57.341 58.200 -0.529 0.000 0.973 350 S CB 1.233 64.268 63.200 -0.273 0.000 1.250 350 S HN 0.577 nan 8.310 nan 0.000 0.549 351 Q N 0.580 120.177 119.800 -0.338 0.000 2.423 351 Q HA 0.736 5.076 4.340 0.000 0.000 0.278 351 Q C -1.306 174.806 176.000 0.186 0.000 1.097 351 Q CA -1.063 54.699 55.803 -0.070 0.000 0.809 351 Q CB 1.428 30.143 28.738 -0.039 0.000 1.391 351 Q HN 0.605 nan 8.270 nan 0.000 0.428 352 L N -1.539 119.844 121.223 0.267 0.000 2.341 352 L HA 0.655 4.995 4.340 0.000 0.000 0.267 352 L C -0.825 176.114 176.870 0.114 0.000 1.009 352 L CA -0.812 54.142 54.840 0.190 0.000 0.819 352 L CB 2.221 44.379 42.059 0.166 0.000 1.323 352 L HN 0.774 nan 8.230 nan 0.000 0.425 353 Q N 2.795 122.644 119.800 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 30.837 28.738 0.056 0.000 1.276 353 Q HN 0.821 nan 8.270 nan 0.000 0.450 354 I N -0.582 120.045 120.570 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 3.899 119.630 115.700 0.051 0.000 2.449 355 S HA 0.739 5.209 4.470 0.000 0.000 0.310 355 S C -0.742 173.942 174.600 0.141 0.000 1.096 355 S CA -0.516 57.699 58.200 0.026 0.000 1.095 355 S CB 0.865 63.988 63.200 -0.129 0.000 1.007 355 S HN 0.565 nan 8.310 nan 0.000 0.474 356 F N 0.139 120.172 119.950 0.138 0.000 2.577 356 F HA 0.865 5.392 4.527 0.000 0.000 0.318 356 F C -0.296 175.621 175.800 0.195 0.000 1.065 356 F CA -0.994 57.110 58.000 0.173 0.000 0.929 356 F CB 1.365 40.296 39.000 -0.115 0.000 1.237 356 F HN 0.399 nan 8.300 nan 0.000 0.468 357 S N 1.323 117.142 115.700 0.199 0.000 2.502 357 S HA 0.730 5.200 4.470 0.000 0.000 0.304 357 S C -0.919 173.656 174.600 -0.041 0.000 1.097 357 S CA -0.170 57.941 58.200 -0.147 0.000 1.045 357 S CB 1.330 64.186 63.200 -0.573 0.000 1.019 357 S HN 1.084 nan 8.310 nan 0.000 0.481 358 T N 2.296 116.831 114.554 -0.031 0.000 2.843 358 T HA 0.686 5.036 4.350 0.000 0.000 0.302 358 T C 0.213 174.933 174.700 0.033 0.000 1.232 358 T CA 0.189 62.298 62.100 0.015 0.000 1.009 358 T CB 1.356 70.273 68.868 0.082 0.000 1.254 358 T HN 0.701 nan 8.240 nan 0.000 0.504 359 A N 2.067 124.898 122.820 0.018 0.000 2.229 359 A HA 0.524 4.844 4.320 0.000 0.000 0.211 359 A C 0.272 177.783 177.584 -0.123 0.000 1.193 359 A CA 0.055 52.101 52.037 0.014 0.000 0.879 359 A CB -0.111 18.891 19.000 0.002 0.000 0.911 359 A HN 0.553 nan 8.150 nan 0.000 0.492 360 L N -0.181 120.988 121.223 -0.090 0.000 2.380 360 L HA 0.392 4.732 4.340 0.000 0.000 0.273 360 L C 1.633 178.392 176.870 -0.186 0.000 1.138 360 L CA 0.440 55.200 54.840 -0.134 0.000 0.832 360 L CB 1.152 43.192 42.059 -0.031 0.000 1.124 360 L HN 0.262 nan 8.230 nan 0.000 0.454 361 A N 1.672 124.336 122.820 -0.260 0.000 1.929 361 A HA 0.008 4.328 4.320 0.000 0.000 0.216 361 A C 1.032 178.602 177.584 -0.023 0.000 1.176 361 A CA 0.874 52.822 52.037 -0.149 0.000 0.628 361 A CB -0.109 18.819 19.000 -0.119 0.000 0.816 361 A HN 0.610 nan 8.150 nan 0.000 0.444 362 S N 0.432 116.125 115.700 -0.011 0.000 2.505 362 S HA 0.589 5.059 4.470 0.000 0.000 0.280 362 S C -0.259 174.375 174.600 0.057 0.000 1.197 362 S CA -0.178 58.038 58.200 0.027 0.000 1.138 362 S CB 0.967 64.180 63.200 0.022 0.000 1.010 362 S HN 0.630 nan 8.310 nan 0.000 0.480 363 A N 3.034 125.919 122.820 0.109 0.000 2.316 363 A HA 0.558 4.878 4.320 0.000 0.000 0.311 363 A C -0.067 177.630 177.584 0.189 0.000 1.339 363 A CA -0.512 51.633 52.037 0.181 0.000 0.960 363 A CB 0.154 19.322 19.000 0.279 0.000 1.152 363 A HN 0.583 nan 8.150 nan 0.000 0.547 364 E N 1.993 122.280 120.200 0.144 0.000 2.092 364 E HA 0.595 4.945 4.350 0.000 0.000 0.271 364 E C -1.027 175.629 176.600 0.093 0.000 0.919 364 E CA 0.004 56.434 56.400 0.050 0.000 0.760 364 E CB 0.569 30.347 29.700 0.130 0.000 1.106 364 E HN 0.539 nan 8.360 nan 0.000 0.408 365 F N 0.252 120.022 119.950 -0.299 0.000 2.613 365 F HA 0.645 5.172 4.527 0.000 0.000 0.310 365 F C -0.707 174.931 175.800 -0.271 0.000 1.085 365 F CA -1.278 56.579 58.000 -0.237 0.000 0.945 365 F CB 1.320 40.174 39.000 -0.243 0.000 1.298 365 F HN 0.016 nan 8.300 nan 0.000 0.455 366 R N 1.895 122.413 120.500 0.029 0.000 2.338 366 R HA 0.721 5.061 4.340 0.000 0.000 0.317 366 R C -1.523 174.815 176.300 0.063 0.000 0.968 366 R CA -1.097 55.005 56.100 0.002 0.000 0.849 366 R CB 2.233 32.578 30.300 0.074 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 0.018 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 0.047 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 0.048 0.000 0.985 367 V HN 0.695 nan 8.190 nan 0.000 0.443 368 Q N 3.981 123.825 119.800 0.073 0.000 2.390 368 Q HA 0.470 4.810 4.340 0.000 0.000 0.249 368 Q C -1.292 174.736 176.000 0.046 0.000 0.996 368 Q CA -0.372 55.469 55.803 0.064 0.000 0.899 368 Q CB 1.483 30.275 28.738 0.090 0.000 1.216 368 Q HN 0.650 nan 8.270 nan 0.000 0.465 369 V N 4.881 124.801 119.914 0.009 0.000 2.333 369 V HA 0.167 4.287 4.120 0.000 0.000 0.274 369 V C 0.841 176.912 176.094 -0.038 0.000 1.028 369 V CA -0.519 61.763 62.300 -0.030 0.000 0.851 369 V CB 0.066 31.843 31.823 -0.077 0.000 1.000 369 V HN 1.152 nan 8.190 nan 0.000 0.456 370 c N 4.042 122.623 118.600 -0.032 0.000 1.690 370 c HA -0.278 4.292 4.570 0.000 0.000 0.095 370 c C 2.286 176.371 174.090 -0.007 0.000 0.715 370 c CA 1.274 57.588 56.329 -0.026 0.000 0.789 370 c CB -1.594 40.889 42.510 -0.045 0.000 3.214 370 c HN 0.883 nan 8.230 nan 0.000 1.074 371 S N 0.033 115.727 115.700 -0.009 0.000 2.578 371 S HA 0.244 4.714 4.470 0.000 0.000 0.231 371 S C -0.079 174.523 174.600 0.003 0.000 0.994 371 S CA 0.570 58.769 58.200 -0.001 0.000 0.956 371 S CB 0.506 63.701 63.200 -0.007 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 -0.611 61.494 62.100 0.009 0.000 0.997 372 T CB 1.913 70.785 68.868 0.008 0.000 0.992 372 T HN 0.086 nan 8.240 nan 0.000 0.454 373 Q N 1.009 120.822 119.800 0.023 0.000 2.235 373 Q HA 0.723 5.063 4.340 0.000 0.000 0.256 373 Q C -1.106 174.909 176.000 0.024 0.000 0.951 373 Q CA -0.808 55.012 55.803 0.029 0.000 0.890 373 Q CB 2.392 31.154 28.738 0.039 0.000 1.279 373 Q HN 0.434 nan 8.270 nan 0.000 0.444 374 V N 2.146 122.069 119.914 0.015 0.000 2.638 374 V HA 0.262 4.382 4.120 0.000 0.000 0.306 374 V C -1.478 174.596 176.094 -0.034 0.000 1.052 374 V CA -0.626 61.675 62.300 0.002 0.000 0.885 374 V CB 1.730 33.550 31.823 -0.005 0.000 0.999 374 V HN 0.861 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 -0.541 174.619 175.328 -0.280 0.000 1.075 375 H CA 0.147 56.088 56.048 -0.178 0.000 1.421 375 H CB 0.764 30.453 29.762 -0.122 0.000 1.461 375 H HN 0.803 nan 8.280 nan 0.000 0.525 376 c N 4.787 122.775 118.600 -1.020 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 -1.022 0.000 1.276 376 c CA -0.687 55.024 56.329 -1.030 0.000 1.543 376 c CB 0.036 41.607 42.510 -1.566 0.000 2.211 376 c HN 0.948 nan 8.230 nan 0.000 0.493 377 A N 2.620 125.149 122.820 -0.484 0.000 2.258 377 A HA 0.842 5.162 4.320 0.000 0.000 0.316 377 A C -0.227 177.295 177.584 -0.103 0.000 1.279 377 A CA -0.191 51.714 52.037 -0.220 0.000 0.876 377 A CB 0.511 19.485 19.000 -0.043 0.000 1.170 377 A HN 1.275 nan 8.150 nan 0.000 0.520 378 A N 2.303 125.122 122.820 -0.001 0.000 2.356 378 A HA 0.686 5.006 4.320 0.000 0.000 0.310 378 A C -0.481 177.164 177.584 0.102 0.000 1.075 378 A CA -0.425 51.694 52.037 0.136 0.000 0.746 378 A CB 1.011 20.239 19.000 0.380 0.000 1.221 378 A HN 0.768 nan 8.150 nan 0.000 0.443 379 E N 2.245 122.473 120.200 0.047 0.000 2.103 379 E HA 0.364 4.714 4.350 0.000 0.000 0.254 379 E C -1.068 175.397 176.600 -0.225 0.000 0.940 379 E CA -0.325 56.041 56.400 -0.058 0.000 0.771 379 E CB 0.415 30.087 29.700 -0.047 0.000 1.153 379 E HN 0.732 nan 8.360 nan 0.000 0.428 380 c N 3.320 121.851 118.600 -0.115 0.000 2.452 380 c HA 0.389 4.959 4.570 0.000 0.000 0.379 380 c C 0.250 174.277 174.090 -0.106 0.000 1.275 380 c CA -0.639 55.640 56.329 -0.084 0.000 2.056 380 c CB -0.498 42.097 42.510 0.142 0.000 2.506 380 c HN 0.713 nan 8.230 nan 0.000 0.560 381 H N 1.469 120.600 119.070 0.101 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 -0.300 0.000 1.168 381 H CA -1.474 54.581 56.048 0.011 0.000 1.247 381 H CB 0.463 30.217 29.762 -0.012 0.000 1.568 381 H HN 0.421 nan 8.280 nan 0.000 0.536 382 P HA 0.029 nan 4.420 nan 0.000 0.271 382 P C -2.273 174.853 177.300 -0.290 0.000 1.218 382 P CA -1.120 61.745 63.100 -0.392 0.000 0.780 382 P CB 0.043 31.719 31.700 -0.040 0.000 0.901 383 P HA 0.052 nan 4.420 nan 0.000 0.273 383 P C 0.335 177.507 177.300 -0.214 0.000 1.250 383 P CA -0.122 62.845 63.100 -0.222 0.000 0.793 383 P CB 0.912 32.496 31.700 -0.193 0.000 1.011 384 K N -0.789 119.507 120.400 -0.173 0.000 2.168 384 K HA 0.120 4.440 4.320 0.000 0.000 0.201 384 K C 0.402 176.879 176.600 -0.204 0.000 1.049 384 K CA 0.672 56.860 56.287 -0.166 0.000 0.974 384 K CB -0.134 32.306 32.500 -0.101 0.000 0.792 384 K HN 0.119 nan 8.250 nan 0.000 0.463 385 D N 1.003 121.308 120.400 -0.158 0.000 2.317 385 D HA 0.109 4.749 4.640 0.000 0.000 0.234 385 D C 0.327 176.556 176.300 -0.118 0.000 1.112 385 D CA -0.277 53.658 54.000 -0.108 0.000 0.840 385 D CB 0.778 41.553 40.800 -0.042 0.000 1.078 385 D HN 0.211 nan 8.370 nan 0.000 0.486 386 H N 2.203 121.272 119.070 -0.003 0.000 2.423 386 H HA -0.001 4.555 4.556 0.000 0.000 0.297 386 H C 0.470 175.802 175.328 0.007 0.000 1.075 386 H CA 0.828 56.878 56.048 0.003 0.000 1.342 386 H CB 0.890 30.654 29.762 0.004 0.000 1.395 386 H HN 0.347 nan 8.280 nan 0.000 0.530 387 I N 0.911 121.549 120.570 0.113 0.000 2.465 387 I HA 0.200 4.370 4.170 0.000 0.000 0.291 387 I C 0.024 176.168 176.117 0.045 0.000 1.014 387 I CA -0.609 60.731 61.300 0.067 0.000 1.093 387 I CB 2.408 40.438 38.000 0.050 0.000 1.267 387 I HN -0.241 nan 8.210 nan 0.000 0.431 388 V N 5.893 125.837 119.914 0.051 0.000 2.815 388 V HA 0.431 4.551 4.120 0.000 0.000 0.314 388 V C 0.239 176.373 176.094 0.067 0.000 1.064 388 V CA -0.559 61.781 62.300 0.066 0.000 0.952 388 V CB 2.360 34.238 31.823 0.092 0.000 1.020 388 V HN 0.934 nan 8.190 nan 0.000 0.439 389 N N 3.722 122.467 118.700 0.075 0.000 2.273 389 N HA 0.175 4.915 4.740 0.000 0.000 0.231 389 N C 0.324 175.922 175.510 0.147 0.000 1.134 389 N CA -0.189 52.895 53.050 0.057 0.000 0.856 389 N CB 0.074 38.579 38.487 0.031 0.000 1.068 389 N HN 0.613 nan 8.380 nan 0.000 0.510 390 Y N -1.016 119.275 120.300 -0.015 0.000 2.730 390 Y HA -0.330 4.220 4.550 0.000 0.000 0.479 390 Y C -0.756 175.134 175.900 -0.017 0.000 1.088 390 Y CA 1.216 59.304 58.100 -0.019 0.000 2.941 390 Y CB -2.194 36.256 38.460 -0.016 0.000 1.051 390 Y HN 0.474 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