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 1ejd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKFRVQGPT RLQGEVTISG AKNAALPILF AALLAEEPVE IQNVPKLKDI DATA SEQUENCE DTTMKLLTQL GTKVERDGSV WIDASNVNNF SAPYDLVKTM RASIWALGPL DATA SEQUENCE VARFGQGQVS LPGGCAIGAR PVDLHIFGLE KLGAEIKLEE GYVKASVNGR DATA SEQUENCE LKGAHIVMDK VSVGATVTIM SAATLAEGTT IIENAAREPE IVDTANFLVA DATA SEQUENCE LGAKISGQGT DRITIEGVER LGGGVYRVLP DRIETGTFLV AAAISGGKIV DATA SEQUENCE CRNAQPDTLD AVLAKLREAG ADIETGEDWI SLDMHGKRPK AVTVRTAPHP DATA SEQUENCE AFPTDMQAQF TLLNLVAEGT GVITETIFEN RFMHVPELIR MGAHAEIESN DATA SEQUENCE TVICHGVEKL SGAQVMATDL RASASLVLAG CIAEGTTVVD RIYHIDRGYE DATA SEQUENCE RIEDKLRALG ANIERVKGE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 D N 3.601 123.974 120.400 -0.045 0.000 2.399 2 D HA 0.459 5.100 4.640 0.002 0.000 0.241 2 D C -0.289 175.924 176.300 -0.146 0.000 1.133 2 D CA 0.562 54.506 54.000 -0.094 0.000 0.890 2 D CB 0.845 41.563 40.800 -0.136 0.000 1.201 2 D HN 0.499 nan 8.370 nan 0.000 0.432 3 K N 0.469 120.774 120.400 -0.159 0.000 2.480 3 K HA 0.515 4.837 4.320 0.002 0.000 0.258 3 K C -1.062 175.453 176.600 -0.142 0.000 0.990 3 K CA -0.850 55.345 56.287 -0.154 0.000 0.857 3 K CB 1.592 34.073 32.500 -0.032 0.000 1.384 3 K HN 0.140 nan 8.250 nan 0.000 0.446 4 F N 1.371 121.328 119.950 0.011 0.000 2.444 4 F HA 0.400 4.929 4.527 0.002 0.000 0.342 4 F C 0.241 176.042 175.800 0.002 0.000 1.121 4 F CA -0.848 57.154 58.000 0.004 0.000 0.997 4 F CB 1.563 40.558 39.000 -0.008 0.000 1.130 4 F HN 0.263 nan 8.300 nan 0.000 0.454 5 R N 3.506 124.137 120.500 0.218 0.000 2.229 5 R HA 0.720 5.062 4.340 0.002 0.000 0.332 5 R C -1.883 174.461 176.300 0.074 0.000 0.989 5 R CA -0.313 55.854 56.100 0.112 0.000 0.842 5 R CB 0.888 31.235 30.300 0.079 0.000 1.119 5 R HN 0.510 nan 8.270 nan 0.000 0.456 6 V N 4.665 124.607 119.914 0.046 0.000 2.555 6 V HA 0.356 4.477 4.120 0.002 0.000 0.302 6 V C -0.532 175.564 176.094 0.003 0.000 1.038 6 V CA -0.845 61.457 62.300 0.004 0.000 0.887 6 V CB 1.851 33.666 31.823 -0.013 0.000 0.991 6 V HN 0.792 nan 8.190 nan 0.000 0.434 7 Q N 1.951 121.747 119.800 -0.007 0.000 2.330 7 Q HA 0.735 5.076 4.340 0.002 0.000 0.269 7 Q C 0.030 176.024 176.000 -0.011 0.000 1.022 7 Q CA -0.408 55.393 55.803 -0.004 0.000 0.796 7 Q CB 2.661 31.399 28.738 -0.001 0.000 1.271 7 Q HN 0.973 nan 8.270 nan 0.000 0.450 8 G N 1.920 110.715 108.800 -0.009 0.000 3.015 8 G HA2 0.717 4.678 3.960 0.002 0.000 0.281 8 G HA3 0.717 4.678 3.960 0.002 0.000 0.281 8 G C -2.853 172.042 174.900 -0.008 0.000 1.386 8 G CA -1.325 43.767 45.100 -0.012 0.000 0.959 8 G HN 0.370 nan 8.290 nan 0.000 0.522 9 P HA 0.360 nan 4.420 nan 0.000 0.282 9 P C -0.648 176.644 177.300 -0.013 0.000 1.249 9 P CA -0.041 63.051 63.100 -0.013 0.000 0.806 9 P CB 1.596 33.289 31.700 -0.012 0.000 0.984 10 T N -0.609 113.935 114.554 -0.016 0.000 2.893 10 T HA 0.500 4.851 4.350 0.002 0.000 0.293 10 T C -0.405 174.285 174.700 -0.016 0.000 1.027 10 T CA -1.059 61.032 62.100 -0.016 0.000 0.988 10 T CB 1.808 70.665 68.868 -0.018 0.000 1.043 10 T HN 0.429 nan 8.240 nan 0.000 0.461 11 R N 2.394 122.886 120.500 -0.013 0.000 2.254 11 R HA 0.574 4.916 4.340 0.002 0.000 0.318 11 R C -0.803 175.490 176.300 -0.012 0.000 1.031 11 R CA -0.756 55.337 56.100 -0.013 0.000 0.905 11 R CB 0.325 30.619 30.300 -0.011 0.000 1.050 11 R HN 0.696 nan 8.270 nan 0.000 0.456 12 L N 6.099 127.317 121.223 -0.008 0.000 2.264 12 L HA 0.332 4.673 4.340 0.002 0.000 0.289 12 L C -0.218 176.652 176.870 -0.001 0.000 1.044 12 L CA -0.322 54.519 54.840 0.001 0.000 0.807 12 L CB 1.174 43.244 42.059 0.018 0.000 1.192 12 L HN 0.722 nan 8.230 nan 0.000 0.425 13 Q N 2.823 122.618 119.800 -0.009 0.000 2.391 13 Q HA 0.858 5.199 4.340 0.002 0.000 0.279 13 Q C -0.434 175.550 176.000 -0.027 0.000 1.028 13 Q CA -0.738 55.054 55.803 -0.018 0.000 0.836 13 Q CB 3.122 31.845 28.738 -0.025 0.000 1.414 13 Q HN 0.684 nan 8.270 nan 0.000 0.397 14 G N 1.188 109.966 108.800 -0.036 0.000 2.247 14 G HA2 0.054 4.015 3.960 0.002 0.000 0.229 14 G HA3 0.054 4.015 3.960 0.002 0.000 0.229 14 G C -1.665 173.198 174.900 -0.063 0.000 1.345 14 G CA -0.679 44.391 45.100 -0.050 0.000 1.100 14 G HN 0.621 nan 8.290 nan 0.000 0.473 15 E N -1.302 118.849 120.200 -0.081 0.000 2.288 15 E HA 0.638 4.989 4.350 0.002 0.000 0.268 15 E C -1.351 175.165 176.600 -0.141 0.000 0.885 15 E CA -0.892 55.450 56.400 -0.097 0.000 0.767 15 E CB 3.175 32.819 29.700 -0.094 0.000 1.220 15 E HN 0.780 nan 8.360 nan 0.000 0.427 16 V N 1.396 121.207 119.914 -0.173 0.000 2.888 16 V HA 0.419 4.540 4.120 0.002 0.000 0.309 16 V C -1.269 174.707 176.094 -0.197 0.000 1.114 16 V CA -0.283 61.846 62.300 -0.284 0.000 0.940 16 V CB 2.430 33.891 31.823 -0.604 0.000 1.021 16 V HN 0.720 nan 8.190 nan 0.000 0.426 17 T N 7.564 122.013 114.554 -0.174 0.000 2.767 17 T HA 0.532 4.884 4.350 0.002 0.000 0.284 17 T C -0.166 174.485 174.700 -0.081 0.000 0.973 17 T CA -0.249 61.795 62.100 -0.092 0.000 0.996 17 T CB 0.662 69.492 68.868 -0.063 0.000 0.927 17 T HN 0.465 nan 8.240 nan 0.000 0.456 18 I N 3.091 123.644 120.570 -0.028 0.000 2.529 18 I HA 0.186 4.357 4.170 0.002 0.000 0.284 18 I C 1.111 177.239 176.117 0.018 0.000 1.082 18 I CA -0.056 61.257 61.300 0.020 0.000 1.406 18 I CB 0.681 38.712 38.000 0.051 0.000 1.405 18 I HN 0.561 nan 8.210 nan 0.000 0.548 19 S N 3.882 119.605 115.700 0.038 0.000 2.632 19 S HA 0.494 4.965 4.470 0.002 0.000 0.267 19 S C 0.621 175.223 174.600 0.002 0.000 1.276 19 S CA -0.606 57.606 58.200 0.019 0.000 0.998 19 S CB 1.339 64.561 63.200 0.036 0.000 0.953 19 S HN 0.845 nan 8.310 nan 0.000 0.547 20 G N 0.225 109.016 108.800 -0.015 0.000 2.544 20 G HA2 0.459 4.421 3.960 0.002 0.000 0.242 20 G HA3 0.459 4.421 3.960 0.002 0.000 0.242 20 G C -0.158 174.725 174.900 -0.028 0.000 1.247 20 G CA -0.458 44.625 45.100 -0.028 0.000 0.840 20 G HN 0.892 nan 8.290 nan 0.000 0.578 21 A N 1.261 124.063 122.820 -0.031 0.000 2.404 21 A HA 0.310 4.632 4.320 0.002 0.000 0.273 21 A C 1.518 179.085 177.584 -0.027 0.000 1.144 21 A CA -0.149 51.867 52.037 -0.034 0.000 0.806 21 A CB 0.450 19.430 19.000 -0.033 0.000 1.080 21 A HN 0.859 nan 8.150 nan 0.000 0.509 22 K N 2.268 122.654 120.400 -0.024 0.000 2.097 22 K HA -0.157 4.164 4.320 0.002 0.000 0.206 22 K C 0.783 177.406 176.600 0.037 0.000 1.049 22 K CA 1.756 58.044 56.287 0.002 0.000 0.933 22 K CB -0.051 32.452 32.500 0.004 0.000 0.717 22 K HN 0.766 nan 8.250 nan 0.000 0.442 23 N N 0.144 118.866 118.700 0.037 0.000 2.550 23 N HA -0.070 4.671 4.740 0.002 0.000 0.186 23 N C 0.986 176.524 175.510 0.046 0.000 1.110 23 N CA 0.916 54.018 53.050 0.086 0.000 0.912 23 N CB 0.366 38.897 38.487 0.073 0.000 0.968 23 N HN 0.301 nan 8.380 nan 0.000 0.448 24 A N 0.137 122.951 122.820 -0.009 0.000 2.013 24 A HA 0.435 4.756 4.320 0.002 0.000 0.204 24 A C 2.201 179.729 177.584 -0.094 0.000 1.262 24 A CA 0.717 52.720 52.037 -0.058 0.000 0.800 24 A CB -0.385 18.591 19.000 -0.039 0.000 0.909 24 A HN 0.179 nan 8.150 nan 0.000 0.472 25 A N 0.369 123.149 122.820 -0.067 0.000 1.902 25 A HA -0.053 4.268 4.320 0.002 0.000 0.217 25 A C 2.121 179.646 177.584 -0.098 0.000 1.181 25 A CA 1.533 53.508 52.037 -0.103 0.000 0.623 25 A CB -0.669 18.286 19.000 -0.075 0.000 0.818 25 A HN 0.448 nan 8.150 nan 0.000 0.443 26 L N -0.119 121.111 121.223 0.013 0.000 1.994 26 L HA -0.114 4.227 4.340 0.002 0.000 0.208 26 L C -0.272 176.665 176.870 0.112 0.000 1.071 26 L CA 1.738 56.669 54.840 0.151 0.000 0.745 26 L CB -1.422 40.884 42.059 0.413 0.000 0.892 26 L HN 0.291 nan 8.230 nan 0.000 0.431 27 P HA -0.167 nan 4.420 nan 0.000 0.218 27 P C 1.809 178.927 177.300 -0.304 0.000 1.149 27 P CA 1.584 64.334 63.100 -0.584 0.000 0.817 27 P CB 0.044 31.144 31.700 -1.000 0.000 0.785 28 I N -0.816 119.564 120.570 -0.318 0.000 2.252 28 I HA -0.189 3.982 4.170 0.002 0.000 0.245 28 I C 2.572 178.417 176.117 -0.452 0.000 1.102 28 I CA 1.039 62.032 61.300 -0.512 0.000 1.385 28 I CB -0.521 37.059 38.000 -0.700 0.000 1.064 28 I HN -0.154 nan 8.210 nan 0.000 0.414 29 L N -0.523 120.507 121.223 -0.321 0.000 2.083 29 L HA -0.211 4.131 4.340 0.002 0.000 0.209 29 L C 2.368 179.085 176.870 -0.254 0.000 1.083 29 L CA 1.465 56.119 54.840 -0.309 0.000 0.752 29 L CB -0.493 41.350 42.059 -0.361 0.000 0.899 29 L HN 0.128 nan 8.230 nan 0.000 0.433 30 F N -0.332 119.598 119.950 -0.033 0.000 2.259 30 F HA -0.091 4.437 4.527 0.002 0.000 0.298 30 F C 2.537 178.358 175.800 0.034 0.000 1.088 30 F CA 0.942 58.965 58.000 0.039 0.000 1.358 30 F CB -0.737 38.331 39.000 0.112 0.000 1.040 30 F HN -0.017 nan 8.300 nan 0.000 0.505 31 A N -0.015 122.895 122.820 0.150 0.000 2.019 31 A HA -0.015 4.306 4.320 0.002 0.000 0.219 31 A C 2.341 180.073 177.584 0.247 0.000 1.164 31 A CA 1.353 53.492 52.037 0.171 0.000 0.644 31 A CB -1.135 17.983 19.000 0.196 0.000 0.805 31 A HN 0.270 nan 8.150 nan 0.000 0.449 32 A N -0.342 122.617 122.820 0.231 0.000 2.125 32 A HA 0.046 4.367 4.320 0.002 0.000 0.219 32 A C 1.907 179.589 177.584 0.164 0.000 1.156 32 A CA 1.072 53.256 52.037 0.245 0.000 0.671 32 A CB -0.556 18.531 19.000 0.144 0.000 0.794 32 A HN 0.494 nan 8.150 nan 0.000 0.459 33 L N -0.849 120.473 121.223 0.164 0.000 2.362 33 L HA -0.107 4.235 4.340 0.002 0.000 0.219 33 L C 1.984 178.944 176.870 0.150 0.000 1.134 33 L CA 0.556 55.510 54.840 0.191 0.000 0.807 33 L CB -0.301 41.905 42.059 0.244 0.000 0.927 33 L HN 0.408 nan 8.230 nan 0.000 0.447 34 L N -0.495 120.781 121.223 0.088 0.000 2.418 34 L HA 0.104 4.445 4.340 0.002 0.000 0.218 34 L C 1.357 178.212 176.870 -0.025 0.000 1.125 34 L CA -0.355 54.481 54.840 -0.006 0.000 0.835 34 L CB -0.322 41.721 42.059 -0.026 0.000 0.953 34 L HN 0.112 nan 8.230 nan 0.000 0.454 35 A N 0.381 123.216 122.820 0.025 0.000 2.409 35 A HA 0.113 4.434 4.320 0.002 0.000 0.267 35 A C 0.989 178.592 177.584 0.031 0.000 1.127 35 A CA -0.214 51.829 52.037 0.010 0.000 0.795 35 A CB 0.188 19.215 19.000 0.044 0.000 1.061 35 A HN 0.312 nan 8.150 nan 0.000 0.502 36 E N 1.423 121.626 120.200 0.005 0.000 2.385 36 E HA -0.023 4.329 4.350 0.002 0.000 0.194 36 E C -0.048 176.576 176.600 0.040 0.000 1.013 36 E CA 0.631 57.046 56.400 0.025 0.000 0.866 36 E CB 0.316 30.015 29.700 -0.001 0.000 0.832 36 E HN 0.847 nan 8.360 nan 0.000 0.500 37 E N 0.641 120.861 120.200 0.034 0.000 2.320 37 E HA 0.316 4.668 4.350 0.002 0.000 0.264 37 E C -2.663 173.975 176.600 0.064 0.000 0.923 37 E CA -2.566 53.860 56.400 0.044 0.000 0.796 37 E CB 1.427 31.144 29.700 0.028 0.000 1.262 37 E HN -0.171 nan 8.360 nan 0.000 0.428 38 P HA -0.023 nan 4.420 nan 0.000 0.265 38 P C -1.061 176.311 177.300 0.119 0.000 1.187 38 P CA 0.212 63.377 63.100 0.109 0.000 0.766 38 P CB 0.469 32.238 31.700 0.115 0.000 0.820 39 V N 2.643 122.643 119.914 0.142 0.000 2.735 39 V HA 0.371 4.492 4.120 0.002 0.000 0.310 39 V C -0.113 176.048 176.094 0.110 0.000 1.061 39 V CA -0.540 61.847 62.300 0.146 0.000 0.913 39 V CB 2.057 33.997 31.823 0.196 0.000 1.005 39 V HN 0.493 nan 8.190 nan 0.000 0.428 40 E N 3.877 124.106 120.200 0.048 0.000 2.165 40 E HA 0.555 4.906 4.350 0.002 0.000 0.266 40 E C -1.498 175.004 176.600 -0.163 0.000 0.889 40 E CA -0.582 55.699 56.400 -0.199 0.000 0.756 40 E CB 1.487 31.064 29.700 -0.206 0.000 1.131 40 E HN 0.646 nan 8.360 nan 0.000 0.411 41 I N 4.676 125.086 120.570 -0.267 0.000 2.328 41 I HA 0.173 4.344 4.170 0.002 0.000 0.287 41 I C 0.150 176.103 176.117 -0.275 0.000 1.012 41 I CA -0.469 60.716 61.300 -0.192 0.000 1.195 41 I CB 1.383 39.251 38.000 -0.221 0.000 1.350 41 I HN 0.433 nan 8.210 nan 0.000 0.464 42 Q N 4.060 123.737 119.800 -0.204 0.000 2.193 42 Q HA 0.310 4.652 4.340 0.002 0.000 0.246 42 Q C 0.312 176.217 176.000 -0.157 0.000 0.959 42 Q CA -0.750 54.927 55.803 -0.211 0.000 0.904 42 Q CB 0.800 29.436 28.738 -0.170 0.000 1.238 42 Q HN 0.562 nan 8.270 nan 0.000 0.469 43 N N -0.510 118.110 118.700 -0.134 0.000 2.758 43 N HA -0.159 4.583 4.740 0.002 0.000 0.248 43 N C -1.785 173.673 175.510 -0.086 0.000 1.076 43 N CA 0.246 53.239 53.050 -0.094 0.000 0.696 43 N CB -0.915 37.520 38.487 -0.086 0.000 0.979 43 N HN 0.320 nan 8.380 nan 0.000 0.550 44 V N 1.772 121.626 119.914 -0.101 0.000 2.406 44 V HA 0.450 4.572 4.120 0.002 0.000 0.272 44 V C -1.413 174.650 176.094 -0.052 0.000 1.043 44 V CA -1.126 61.122 62.300 -0.086 0.000 0.915 44 V CB 1.369 33.124 31.823 -0.114 0.000 0.988 44 V HN 0.199 nan 8.190 nan 0.000 0.466 45 P HA 0.193 nan 4.420 nan 0.000 0.272 45 P C -0.843 176.457 177.300 -0.000 0.000 1.230 45 P CA -0.525 62.570 63.100 -0.008 0.000 0.788 45 P CB 0.941 32.640 31.700 -0.001 0.000 0.949 46 K N 2.155 122.565 120.400 0.017 0.000 2.244 46 K HA 0.433 4.754 4.320 0.002 0.000 0.263 46 K C -0.256 176.365 176.600 0.035 0.000 1.103 46 K CA -0.195 56.106 56.287 0.024 0.000 0.966 46 K CB -0.039 32.480 32.500 0.031 0.000 1.429 46 K HN 0.412 nan 8.250 nan 0.000 0.434 47 L N 1.130 122.370 121.223 0.030 0.000 2.350 47 L HA 0.335 4.676 4.340 0.002 0.000 0.260 47 L C 1.439 178.331 176.870 0.035 0.000 1.015 47 L CA -0.907 53.957 54.840 0.041 0.000 0.821 47 L CB 1.730 43.813 42.059 0.040 0.000 1.370 47 L HN 0.369 nan 8.230 nan 0.000 0.416 48 K N 0.448 120.873 120.400 0.042 0.000 2.059 48 K HA -0.222 4.099 4.320 0.002 0.000 0.212 48 K C 0.997 177.617 176.600 0.032 0.000 1.050 48 K CA 2.275 58.583 56.287 0.034 0.000 0.927 48 K CB 0.108 32.631 32.500 0.037 0.000 0.714 48 K HN 0.643 nan 8.250 nan 0.000 0.447 49 D N 0.538 120.964 120.400 0.043 0.000 2.218 49 D HA -0.138 4.504 4.640 0.002 0.000 0.204 49 D C 1.842 178.168 176.300 0.044 0.000 0.976 49 D CA 0.744 54.777 54.000 0.054 0.000 0.853 49 D CB -0.005 40.841 40.800 0.076 0.000 0.939 49 D HN 0.253 nan 8.370 nan 0.000 0.481 50 I N 1.201 121.785 120.570 0.023 0.000 2.286 50 I HA -0.171 4.001 4.170 0.002 0.000 0.245 50 I C 1.707 177.817 176.117 -0.012 0.000 1.104 50 I CA 1.050 62.346 61.300 -0.006 0.000 1.397 50 I CB -0.820 37.172 38.000 -0.013 0.000 1.072 50 I HN -0.070 nan 8.210 nan 0.000 0.417 51 D N 0.805 121.207 120.400 0.003 0.000 2.097 51 D HA -0.132 4.509 4.640 0.002 0.000 0.195 51 D C 2.179 178.480 176.300 0.002 0.000 0.989 51 D CA 1.606 55.608 54.000 0.003 0.000 0.827 51 D CB -0.298 40.507 40.800 0.009 0.000 0.966 51 D HN 0.246 nan 8.370 nan 0.000 0.456 52 T N 0.324 114.886 114.554 0.012 0.000 2.720 52 T HA -0.119 4.232 4.350 0.002 0.000 0.268 52 T C 2.017 176.732 174.700 0.025 0.000 1.037 52 T CA 1.718 63.830 62.100 0.020 0.000 1.144 52 T CB -0.501 68.387 68.868 0.032 0.000 0.864 52 T HN 0.150 nan 8.240 nan 0.000 0.444 53 T N 2.195 116.754 114.554 0.009 0.000 2.746 53 T HA 0.014 4.365 4.350 0.002 0.000 0.267 53 T C 2.061 176.694 174.700 -0.111 0.000 1.039 53 T CA 1.072 63.127 62.100 -0.074 0.000 1.142 53 T CB -0.336 68.409 68.868 -0.205 0.000 0.866 53 T HN 0.331 nan 8.240 nan 0.000 0.444 54 M N 0.551 120.107 119.600 -0.074 0.000 2.159 54 M HA -0.081 4.401 4.480 0.002 0.000 0.263 54 M C 2.308 178.596 176.300 -0.020 0.000 1.063 54 M CA 1.593 56.862 55.300 -0.052 0.000 1.110 54 M CB -0.362 32.223 32.600 -0.025 0.000 1.374 54 M HN 0.142 nan 8.290 nan 0.000 0.411 55 K N 0.183 120.579 120.400 -0.007 0.000 2.097 55 K HA -0.148 4.173 4.320 0.002 0.000 0.205 55 K C 1.891 178.501 176.600 0.016 0.000 1.050 55 K CA 1.025 57.316 56.287 0.006 0.000 0.938 55 K CB -0.282 32.221 32.500 0.006 0.000 0.718 55 K HN 0.144 nan 8.250 nan 0.000 0.442 56 L N 1.431 122.672 121.223 0.029 0.000 2.027 56 L HA -0.120 4.221 4.340 0.002 0.000 0.206 56 L C 1.813 178.721 176.870 0.063 0.000 1.074 56 L CA 1.525 56.406 54.840 0.067 0.000 0.745 56 L CB -0.361 41.782 42.059 0.141 0.000 0.898 56 L HN 0.121 nan 8.230 nan 0.000 0.433 57 L N -1.094 120.143 121.223 0.022 0.000 2.079 57 L HA -0.224 4.117 4.340 0.002 0.000 0.210 57 L C 2.341 179.231 176.870 0.033 0.000 1.081 57 L CA 1.738 56.592 54.840 0.023 0.000 0.752 57 L CB -1.113 40.923 42.059 -0.038 0.000 0.896 57 L HN 0.290 nan 8.230 nan 0.000 0.433 58 T N -1.225 113.341 114.554 0.020 0.000 2.788 58 T HA -0.260 4.091 4.350 0.002 0.000 0.268 58 T C 1.826 176.536 174.700 0.016 0.000 1.044 58 T CA 1.502 63.614 62.100 0.019 0.000 1.139 58 T CB -0.135 68.741 68.868 0.013 0.000 0.867 58 T HN 0.237 nan 8.240 nan 0.000 0.454 59 Q N 0.829 120.641 119.800 0.019 0.000 2.226 59 Q HA 0.064 4.406 4.340 0.002 0.000 0.204 59 Q C 1.775 177.780 176.000 0.008 0.000 0.975 59 Q CA 1.265 57.075 55.803 0.012 0.000 0.866 59 Q CB -0.579 28.171 28.738 0.020 0.000 0.915 59 Q HN 0.516 nan 8.270 nan 0.000 0.440 60 L N -1.569 119.673 121.223 0.031 0.000 2.554 60 L HA 0.263 4.604 4.340 0.002 0.000 0.226 60 L C 1.164 178.034 176.870 0.001 0.000 1.137 60 L CA 0.507 55.367 54.840 0.032 0.000 0.863 60 L CB -0.072 42.047 42.059 0.100 0.000 0.985 60 L HN 0.501 nan 8.230 nan 0.000 0.451 61 G N -0.293 108.509 108.800 0.003 0.000 2.168 61 G HA2 -0.208 3.754 3.960 0.002 0.000 0.197 61 G HA3 -0.208 3.754 3.960 0.002 0.000 0.197 61 G C 0.226 175.144 174.900 0.031 0.000 0.997 61 G CA -0.063 45.035 45.100 -0.002 0.000 0.658 61 G HN 0.223 nan 8.290 nan 0.000 0.513 62 T N 1.502 116.084 114.554 0.047 0.000 2.897 62 T HA 0.483 4.835 4.350 0.002 0.000 0.294 62 T C 0.340 175.069 174.700 0.049 0.000 1.004 62 T CA 0.034 62.171 62.100 0.062 0.000 1.106 62 T CB 1.505 70.411 68.868 0.064 0.000 0.949 62 T HN 0.255 nan 8.240 nan 0.000 0.520 63 K N 2.285 122.719 120.400 0.057 0.000 2.248 63 K HA 0.555 4.877 4.320 0.002 0.000 0.281 63 K C -0.972 175.669 176.600 0.069 0.000 1.054 63 K CA -0.536 55.782 56.287 0.053 0.000 0.903 63 K CB 1.101 33.632 32.500 0.052 0.000 1.077 63 K HN 0.293 nan 8.250 nan 0.000 0.474 64 V N 2.869 122.821 119.914 0.063 0.000 2.709 64 V HA 0.428 4.549 4.120 0.002 0.000 0.308 64 V C -0.512 175.639 176.094 0.095 0.000 1.062 64 V CA -0.929 61.419 62.300 0.081 0.000 0.901 64 V CB 2.097 33.947 31.823 0.046 0.000 1.003 64 V HN 0.690 nan 8.190 nan 0.000 0.425 65 E N 2.926 123.224 120.200 0.163 0.000 2.390 65 E HA 0.680 5.031 4.350 0.002 0.000 0.277 65 E C -1.048 175.746 176.600 0.323 0.000 0.939 65 E CA -0.819 55.688 56.400 0.179 0.000 0.769 65 E CB 3.631 33.401 29.700 0.115 0.000 1.251 65 E HN 0.888 nan 8.360 nan 0.000 0.450 66 R N -0.375 120.289 120.500 0.273 0.000 2.781 66 R HA 0.438 4.780 4.340 0.002 0.000 0.269 66 R C -0.160 176.323 176.300 0.305 0.000 1.025 66 R CA -0.590 55.708 56.100 0.330 0.000 0.914 66 R CB 0.691 31.071 30.300 0.134 0.000 1.236 66 R HN 0.362 nan 8.270 nan 0.000 0.465 67 D N 0.746 121.334 120.400 0.313 0.000 1.992 67 D HA 0.038 4.680 4.640 0.002 0.000 0.280 67 D C 1.345 177.714 176.300 0.114 0.000 1.060 67 D CA 1.065 55.198 54.000 0.222 0.000 0.877 67 D CB -0.998 39.938 40.800 0.228 0.000 1.010 67 D HN 0.633 nan 8.370 nan 0.000 0.385 68 G N -1.132 107.699 108.800 0.052 0.000 2.744 68 G HA2 0.184 4.145 3.960 0.002 0.000 0.211 68 G HA3 0.184 4.145 3.960 0.002 0.000 0.211 68 G C 0.446 175.271 174.900 -0.126 0.000 1.146 68 G CA 0.078 45.163 45.100 -0.024 0.000 0.787 68 G HN 0.347 nan 8.290 nan 0.000 0.534 69 S N -0.980 114.565 115.700 -0.258 0.000 2.681 69 S HA 0.645 5.117 4.470 0.002 0.000 0.299 69 S C -0.724 173.526 174.600 -0.582 0.000 1.113 69 S CA -0.443 57.410 58.200 -0.578 0.000 1.013 69 S CB 2.408 64.919 63.200 -1.149 0.000 1.076 69 S HN -0.056 nan 8.310 nan 0.000 0.534 70 V N 2.098 121.685 119.914 -0.545 0.000 2.444 70 V HA 0.372 4.493 4.120 0.002 0.000 0.294 70 V C -0.962 174.932 176.094 -0.335 0.000 1.022 70 V CA -0.640 61.499 62.300 -0.269 0.000 0.850 70 V CB 1.182 32.916 31.823 -0.149 0.000 0.992 70 V HN 0.778 nan 8.190 nan 0.000 0.426 71 W N 5.695 126.996 121.300 0.001 0.000 2.390 71 W HA 0.659 5.321 4.660 0.002 0.000 0.312 71 W C -0.536 175.992 176.519 0.013 0.000 1.123 71 W CA -0.546 56.808 57.345 0.014 0.000 1.202 71 W CB 1.661 31.130 29.460 0.015 0.000 1.251 71 W HN 0.382 nan 8.180 nan 0.000 0.511 72 I N 2.903 123.589 120.570 0.192 0.000 2.498 72 I HA 0.144 4.316 4.170 0.002 0.000 0.290 72 I C -0.612 175.587 176.117 0.137 0.000 1.032 72 I CA -0.476 60.903 61.300 0.131 0.000 1.073 72 I CB 2.333 40.379 38.000 0.077 0.000 1.251 72 I HN 0.159 nan 8.210 nan 0.000 0.426 73 D N 5.351 125.820 120.400 0.116 0.000 2.421 73 D HA 0.448 5.089 4.640 0.002 0.000 0.254 73 D C -0.076 176.285 176.300 0.102 0.000 1.238 73 D CA -0.316 53.747 54.000 0.105 0.000 0.919 73 D CB 1.933 42.788 40.800 0.091 0.000 1.152 73 D HN 0.618 nan 8.370 nan 0.000 0.552 74 A N 2.587 125.476 122.820 0.116 0.000 2.460 74 A HA 0.131 4.452 4.320 0.002 0.000 0.258 74 A C 1.770 179.455 177.584 0.168 0.000 1.300 74 A CA 0.375 52.499 52.037 0.144 0.000 0.913 74 A CB -0.227 18.871 19.000 0.163 0.000 1.031 74 A HN 0.479 nan 8.150 nan 0.000 0.512 75 S N 0.382 116.159 115.700 0.129 0.000 2.399 75 S HA -0.177 4.294 4.470 0.002 0.000 0.231 75 S C 0.855 175.549 174.600 0.157 0.000 1.022 75 S CA 1.599 59.877 58.200 0.129 0.000 0.983 75 S CB -0.568 62.686 63.200 0.090 0.000 0.803 75 S HN 0.686 nan 8.310 nan 0.000 0.480 76 N N 0.801 119.579 118.700 0.130 0.000 2.389 76 N HA 0.339 5.080 4.740 0.002 0.000 0.260 76 N C -1.177 174.378 175.510 0.076 0.000 1.191 76 N CA -0.279 52.835 53.050 0.105 0.000 0.885 76 N CB 1.164 39.687 38.487 0.061 0.000 1.162 76 N HN 0.095 nan 8.380 nan 0.000 0.512 77 V N 2.377 122.365 119.914 0.123 0.000 2.557 77 V HA -0.074 4.048 4.120 0.002 0.000 0.301 77 V C 0.942 176.949 176.094 -0.146 0.000 1.026 77 V CA 0.819 63.133 62.300 0.024 0.000 1.137 77 V CB 0.093 31.985 31.823 0.115 0.000 0.917 77 V HN 0.648 nan 8.190 nan 0.000 0.484 78 N N 2.019 120.599 118.700 -0.201 0.000 2.217 78 N HA 0.154 4.895 4.740 0.002 0.000 0.239 78 N C -0.281 174.870 175.510 -0.599 0.000 1.330 78 N CA -0.509 52.312 53.050 -0.381 0.000 0.838 78 N CB 0.423 38.784 38.487 -0.211 0.000 1.287 78 N HN 0.580 nan 8.380 nan 0.000 0.498 79 N N 0.452 118.841 118.700 -0.518 0.000 2.500 79 N HA 0.246 4.987 4.740 0.002 0.000 0.291 79 N C -1.447 173.931 175.510 -0.221 0.000 1.092 79 N CA -0.690 52.089 53.050 -0.451 0.000 0.890 79 N CB 0.893 39.260 38.487 -0.201 0.000 1.466 79 N HN 0.039 nan 8.380 nan 0.000 0.507 80 F N 0.557 120.447 119.950 -0.101 0.000 2.668 80 F HA 0.399 4.928 4.527 0.002 0.000 0.297 80 F C 1.048 176.841 175.800 -0.012 0.000 1.124 80 F CA -0.592 57.373 58.000 -0.057 0.000 1.353 80 F CB -0.224 38.749 39.000 -0.046 0.000 0.992 80 F HN 0.326 nan 8.300 nan 0.000 0.524 81 S N 1.051 116.813 115.700 0.103 0.000 2.498 81 S HA 0.792 5.264 4.470 0.002 0.000 0.317 81 S C -0.316 174.318 174.600 0.056 0.000 1.090 81 S CA -0.501 57.736 58.200 0.062 0.000 1.089 81 S CB 0.762 63.963 63.200 0.001 0.000 0.997 81 S HN 0.184 nan 8.310 nan 0.000 0.470 82 A N 7.233 130.095 122.820 0.070 0.000 2.294 82 A HA 0.644 4.965 4.320 0.002 0.000 0.316 82 A C -2.405 175.214 177.584 0.058 0.000 1.359 82 A CA -1.656 50.424 52.037 0.072 0.000 0.956 82 A CB 0.164 19.216 19.000 0.088 0.000 1.155 82 A HN 0.681 nan 8.150 nan 0.000 0.544 83 P HA -0.014 nan 4.420 nan 0.000 0.274 83 P C 0.286 177.642 177.300 0.093 0.000 1.231 83 P CA -0.084 63.056 63.100 0.067 0.000 0.790 83 P CB 0.713 32.441 31.700 0.046 0.000 0.951 84 Y N 3.411 123.714 120.300 0.006 0.000 2.114 84 Y HA -0.315 4.236 4.550 0.002 0.000 0.282 84 Y C 1.974 177.879 175.900 0.008 0.000 1.165 84 Y CA 2.872 60.978 58.100 0.009 0.000 1.148 84 Y CB -1.073 37.393 38.460 0.009 0.000 0.972 84 Y HN 0.469 nan 8.280 nan 0.000 0.504 85 D N -0.653 119.734 120.400 -0.022 0.000 2.221 85 D HA -0.220 4.422 4.640 0.002 0.000 0.204 85 D C 1.616 177.839 176.300 -0.129 0.000 0.982 85 D CA 1.938 55.875 54.000 -0.106 0.000 0.857 85 D CB -0.665 40.139 40.800 0.005 0.000 0.934 85 D HN 0.483 nan 8.370 nan 0.000 0.475 86 L N 0.070 121.246 121.223 -0.078 0.000 2.513 86 L HA 0.157 4.498 4.340 0.002 0.000 0.222 86 L C 1.945 178.785 176.870 -0.051 0.000 1.096 86 L CA 0.164 54.976 54.840 -0.047 0.000 0.857 86 L CB 0.421 42.482 42.059 0.003 0.000 1.026 86 L HN 0.203 nan 8.230 nan 0.000 0.469 87 V N -3.033 116.828 119.914 -0.088 0.000 3.661 87 V HA 0.017 4.139 4.120 0.002 0.000 0.271 87 V C 2.177 178.182 176.094 -0.148 0.000 1.315 87 V CA 0.284 62.541 62.300 -0.072 0.000 1.072 87 V CB -0.177 31.631 31.823 -0.026 0.000 0.830 87 V HN 0.435 nan 8.190 nan 0.000 0.443 88 K N 2.477 122.684 120.400 -0.322 0.000 2.211 88 K HA -0.165 4.156 4.320 0.002 0.000 0.204 88 K C 1.683 178.170 176.600 -0.189 0.000 1.047 88 K CA 2.166 58.215 56.287 -0.397 0.000 0.935 88 K CB -0.938 31.054 32.500 -0.846 0.000 0.728 88 K HN 0.647 nan 8.250 nan 0.000 0.452 89 T N -2.070 112.402 114.554 -0.137 0.000 3.122 89 T HA 0.246 4.597 4.350 0.002 0.000 0.250 89 T C 0.366 175.043 174.700 -0.039 0.000 1.067 89 T CA -0.558 61.498 62.100 -0.072 0.000 0.966 89 T CB -0.006 68.827 68.868 -0.058 0.000 1.002 89 T HN 0.255 nan 8.240 nan 0.000 0.542 90 M N 1.357 120.929 119.600 -0.047 0.000 2.164 90 M HA 0.438 4.919 4.480 0.002 0.000 0.260 90 M C 0.123 176.378 176.300 -0.076 0.000 0.974 90 M CA -0.846 54.437 55.300 -0.030 0.000 1.020 90 M CB 1.338 33.952 32.600 0.022 0.000 1.903 90 M HN -0.228 nan 8.290 nan 0.000 0.469 91 R N 1.762 122.196 120.500 -0.109 0.000 2.152 91 R HA -0.016 4.325 4.340 0.002 0.000 0.232 91 R C 1.641 177.744 176.300 -0.329 0.000 1.117 91 R CA 1.475 57.461 56.100 -0.191 0.000 0.981 91 R CB -0.880 29.312 30.300 -0.179 0.000 0.870 91 R HN 0.820 nan 8.270 nan 0.000 0.451 92 A N 0.752 123.393 122.820 -0.298 0.000 2.131 92 A HA -0.102 4.220 4.320 0.002 0.000 0.220 92 A C 2.111 179.421 177.584 -0.458 0.000 1.158 92 A CA 1.367 53.128 52.037 -0.460 0.000 0.665 92 A CB -0.407 18.568 19.000 -0.042 0.000 0.795 92 A HN 0.243 nan 8.150 nan 0.000 0.460 93 S N -0.347 115.180 115.700 -0.289 0.000 2.440 93 S HA -0.170 4.301 4.470 0.002 0.000 0.238 93 S C 1.656 175.981 174.600 -0.458 0.000 1.010 93 S CA 1.227 59.237 58.200 -0.316 0.000 0.972 93 S CB -0.433 62.717 63.200 -0.083 0.000 0.774 93 S HN 0.623 nan 8.310 nan 0.000 0.501 94 I N 0.934 121.214 120.570 -0.484 0.000 2.530 94 I HA -0.107 4.064 4.170 0.002 0.000 0.257 94 I C 1.357 177.267 176.117 -0.345 0.000 1.179 94 I CA 0.892 61.920 61.300 -0.454 0.000 1.440 94 I CB -0.412 37.176 38.000 -0.686 0.000 1.087 94 I HN 0.368 nan 8.210 nan 0.000 0.440 95 W N 0.535 121.500 121.300 -0.559 0.000 2.721 95 W HA 0.081 4.743 4.660 0.003 0.000 0.245 95 W C 2.333 178.587 176.519 -0.442 0.000 1.276 95 W CA 0.735 57.795 57.345 -0.475 0.000 1.342 95 W CB -1.199 27.980 29.460 -0.468 0.000 1.135 95 W HN 0.317 nan 8.180 nan 0.000 0.654 96 A N -0.368 122.261 122.820 -0.317 0.000 2.067 96 A HA -0.050 4.271 4.320 0.002 0.000 0.217 96 A C 1.954 179.597 177.584 0.099 0.000 1.156 96 A CA 0.736 52.810 52.037 0.062 0.000 0.683 96 A CB -0.501 18.588 19.000 0.148 0.000 0.808 96 A HN 0.143 nan 8.150 nan 0.000 0.455 97 L N 0.142 121.389 121.223 0.040 0.000 1.994 97 L HA -0.012 4.330 4.340 0.002 0.000 0.208 97 L C 2.439 179.355 176.870 0.078 0.000 1.071 97 L CA 2.337 57.212 54.840 0.059 0.000 0.745 97 L CB -1.036 41.038 42.059 0.025 0.000 0.892 97 L HN 0.299 nan 8.230 nan 0.000 0.431 98 G N -0.674 108.184 108.800 0.097 0.000 2.446 98 G HA2 -0.197 3.764 3.960 0.002 0.000 0.217 98 G HA3 -0.197 3.764 3.960 0.002 0.000 0.217 98 G C -0.695 174.244 174.900 0.065 0.000 1.168 98 G CA 0.912 46.063 45.100 0.085 0.000 0.771 98 G HN 0.378 nan 8.290 nan 0.000 0.551 99 P HA 0.003 nan 4.420 nan 0.000 0.217 99 P C 2.041 179.382 177.300 0.069 0.000 1.150 99 P CA 0.594 63.739 63.100 0.075 0.000 0.832 99 P CB -0.058 31.723 31.700 0.135 0.000 0.787 100 L N -1.267 120.025 121.223 0.115 0.000 2.056 100 L HA -0.139 4.202 4.340 0.002 0.000 0.207 100 L C 2.289 179.159 176.870 -0.000 0.000 1.078 100 L CA 1.359 56.270 54.840 0.118 0.000 0.749 100 L CB -1.074 41.048 42.059 0.106 0.000 0.901 100 L HN -0.128 nan 8.230 nan 0.000 0.433 101 V N -0.101 119.813 119.914 0.000 0.000 2.358 101 V HA -0.226 3.896 4.120 0.002 0.000 0.246 101 V C 2.730 178.793 176.094 -0.051 0.000 1.047 101 V CA 1.644 63.930 62.300 -0.023 0.000 1.035 101 V CB -0.965 30.864 31.823 0.009 0.000 0.658 101 V HN 0.454 nan 8.190 nan 0.000 0.452 102 A N 0.083 122.873 122.820 -0.049 0.000 1.902 102 A HA -0.231 4.090 4.320 0.002 0.000 0.217 102 A C 2.438 179.929 177.584 -0.155 0.000 1.181 102 A CA 2.143 54.134 52.037 -0.077 0.000 0.623 102 A CB -0.440 18.525 19.000 -0.058 0.000 0.818 102 A HN 0.495 nan 8.150 nan 0.000 0.443 103 R N -2.493 117.857 120.500 -0.251 0.000 2.128 103 R HA 0.111 4.453 4.340 0.002 0.000 0.211 103 R C 0.973 176.866 176.300 -0.677 0.000 1.067 103 R CA 1.026 56.819 56.100 -0.511 0.000 1.010 103 R CB -0.042 29.816 30.300 -0.736 0.000 0.922 103 R HN 0.449 nan 8.270 nan 0.000 0.457 104 F N -1.004 118.795 119.950 -0.252 0.000 2.720 104 F HA 0.399 4.927 4.527 0.002 0.000 0.301 104 F C 1.410 177.027 175.800 -0.304 0.000 1.103 104 F CA 0.485 58.254 58.000 -0.386 0.000 1.291 104 F CB 1.212 39.603 39.000 -1.014 0.000 1.086 104 F HN 0.289 nan 8.300 nan 0.000 0.592 105 G N 0.463 109.213 108.800 -0.083 0.000 2.179 105 G HA2 -0.241 3.721 3.960 0.002 0.000 0.260 105 G HA3 -0.241 3.721 3.960 0.002 0.000 0.260 105 G C 0.129 175.021 174.900 -0.014 0.000 0.977 105 G CA 0.088 45.168 45.100 -0.032 0.000 0.641 105 G HN 0.401 nan 8.290 nan 0.000 0.533 106 Q N -1.238 118.522 119.800 -0.068 0.000 2.391 106 Q HA 0.616 4.957 4.340 0.002 0.000 0.279 106 Q C -0.304 175.699 176.000 0.004 0.000 1.028 106 Q CA -0.396 55.419 55.803 0.020 0.000 0.836 106 Q CB 2.408 31.241 28.738 0.158 0.000 1.414 106 Q HN 1.059 nan 8.270 nan 0.000 0.397 107 G N 0.847 109.698 108.800 0.084 0.000 2.667 107 G HA2 0.521 4.482 3.960 0.002 0.000 0.294 107 G HA3 0.521 4.482 3.960 0.002 0.000 0.294 107 G C -2.114 172.851 174.900 0.110 0.000 1.467 107 G CA -0.320 44.848 45.100 0.113 0.000 0.852 107 G HN 0.356 nan 8.290 nan 0.000 0.521 108 Q N -0.534 119.332 119.800 0.109 0.000 2.309 108 Q HA 0.625 4.967 4.340 0.002 0.000 0.273 108 Q C -1.396 174.650 176.000 0.077 0.000 1.040 108 Q CA -0.907 54.948 55.803 0.087 0.000 0.834 108 Q CB 2.942 31.703 28.738 0.037 0.000 1.345 108 Q HN 1.173 nan 8.270 nan 0.000 0.414 109 V N -0.077 119.888 119.914 0.085 0.000 2.760 109 V HA 0.702 4.823 4.120 0.002 0.000 0.309 109 V C -0.365 175.790 176.094 0.102 0.000 1.077 109 V CA -0.791 61.547 62.300 0.063 0.000 0.910 109 V CB 1.503 33.330 31.823 0.006 0.000 1.008 109 V HN 0.738 nan 8.190 nan 0.000 0.424 110 S N 4.508 120.272 115.700 0.107 0.000 2.576 110 S HA 0.743 5.214 4.470 0.002 0.000 0.276 110 S C -0.512 174.160 174.600 0.120 0.000 1.339 110 S CA -0.291 58.008 58.200 0.164 0.000 1.039 110 S CB 0.271 63.603 63.200 0.221 0.000 0.902 110 S HN 0.747 nan 8.310 nan 0.000 0.516 111 L N 4.465 125.762 121.223 0.122 0.000 2.388 111 L HA 0.576 4.917 4.340 0.002 0.000 0.264 111 L C -2.185 174.742 176.870 0.095 0.000 0.998 111 L CA -2.264 52.612 54.840 0.059 0.000 0.817 111 L CB 2.375 44.430 42.059 -0.006 0.000 1.338 111 L HN 0.572 nan 8.230 nan 0.000 0.414 112 P HA 0.163 nan 4.420 nan 0.000 0.275 112 P C -0.187 177.137 177.300 0.040 0.000 1.228 112 P CA -0.117 63.047 63.100 0.107 0.000 0.786 112 P CB 1.276 33.025 31.700 0.081 0.000 0.927 113 G N 0.379 109.196 108.800 0.028 0.000 2.553 113 G HA2 0.591 4.553 3.960 0.002 0.000 0.278 113 G HA3 0.591 4.553 3.960 0.002 0.000 0.278 113 G C -0.204 174.699 174.900 0.003 0.000 1.349 113 G CA -0.311 44.788 45.100 -0.001 0.000 1.037 113 G HN 0.820 nan 8.290 nan 0.000 0.508 114 G N -3.474 105.324 108.800 -0.004 0.000 2.384 114 G HA2 0.381 4.342 3.960 0.002 0.000 0.300 114 G HA3 0.381 4.342 3.960 0.002 0.000 0.300 114 G C 0.366 175.265 174.900 -0.002 0.000 1.582 114 G CA 0.304 45.405 45.100 0.001 0.000 0.875 114 G HN 1.463 nan 8.290 nan 0.000 0.628 115 C N 0.189 119.490 119.300 0.002 0.000 2.481 115 C HA 0.622 5.084 4.460 0.002 0.000 0.275 115 C C 1.651 176.644 174.990 0.003 0.000 1.419 115 C CA 0.734 59.753 59.018 0.001 0.000 1.773 115 C CB -1.211 26.531 27.740 0.003 0.000 1.862 115 C HN 1.601 nan 8.230 nan 0.000 0.530 116 A N 1.926 124.750 122.820 0.006 0.000 2.363 116 A HA 0.710 5.032 4.320 0.002 0.000 0.270 116 A C -0.143 177.447 177.584 0.009 0.000 1.121 116 A CA -0.403 51.640 52.037 0.010 0.000 0.800 116 A CB 0.020 19.029 19.000 0.014 0.000 1.052 116 A HN 0.882 nan 8.150 nan 0.000 0.493 117 I N -0.937 119.641 120.570 0.013 0.000 2.785 117 I HA 0.925 5.096 4.170 0.002 0.000 0.302 117 I C 0.129 176.263 176.117 0.027 0.000 1.069 117 I CA -0.549 60.761 61.300 0.018 0.000 1.045 117 I CB 2.224 40.234 38.000 0.016 0.000 1.236 117 I HN 1.439 nan 8.210 nan 0.000 0.429 118 G N 3.276 112.099 108.800 0.039 0.000 3.355 118 G HA2 0.416 4.377 3.960 0.002 0.000 0.686 118 G HA3 0.416 4.377 3.960 0.002 0.000 0.686 118 G C 0.229 175.160 174.900 0.051 0.000 1.097 118 G CA -0.392 44.737 45.100 0.049 0.000 0.881 118 G HN 2.347 nan 8.290 nan 0.000 0.550 119 A N 0.650 123.511 122.820 0.068 0.000 2.745 119 A HA -0.162 4.159 4.320 0.002 0.000 0.296 119 A C 1.205 178.822 177.584 0.054 0.000 1.500 119 A CA 2.227 54.304 52.037 0.066 0.000 0.766 119 A CB -1.002 18.029 19.000 0.051 0.000 1.030 119 A HN 1.458 nan 8.150 nan 0.000 0.489 120 R N -1.282 119.246 120.500 0.047 0.000 2.531 120 R HA 0.329 4.670 4.340 0.002 0.000 0.273 120 R C -1.377 174.941 176.300 0.030 0.000 1.070 120 R CA -1.635 54.480 56.100 0.026 0.000 1.112 120 R CB -0.157 30.145 30.300 0.004 0.000 1.049 120 R HN 0.196 nan 8.270 nan 0.000 0.508 121 P HA -0.200 nan 4.420 nan 0.000 0.216 121 P C 1.341 178.677 177.300 0.060 0.000 1.157 121 P CA 0.936 64.053 63.100 0.029 0.000 0.880 121 P CB 0.201 31.888 31.700 -0.022 0.000 0.791 122 V N -0.259 119.634 119.914 -0.035 0.000 2.759 122 V HA -0.197 3.924 4.120 0.002 0.000 0.256 122 V C 1.412 177.507 176.094 0.001 0.000 1.080 122 V CA 1.953 64.205 62.300 -0.079 0.000 1.101 122 V CB -1.116 30.602 31.823 -0.175 0.000 0.698 122 V HN 0.021 nan 8.190 nan 0.000 0.477 123 D N 0.453 120.842 120.400 -0.019 0.000 2.116 123 D HA -0.222 4.419 4.640 0.002 0.000 0.193 123 D C 2.009 178.268 176.300 -0.068 0.000 0.998 123 D CA 1.842 55.776 54.000 -0.110 0.000 0.836 123 D CB -0.419 40.419 40.800 0.065 0.000 0.951 123 D HN 0.440 nan 8.370 nan 0.000 0.449 124 L N 0.180 121.470 121.223 0.111 0.000 2.201 124 L HA -0.142 4.199 4.340 0.002 0.000 0.212 124 L C 2.415 179.313 176.870 0.047 0.000 1.105 124 L CA 0.888 55.801 54.840 0.123 0.000 0.775 124 L CB -0.409 41.683 42.059 0.054 0.000 0.913 124 L HN 0.239 nan 8.230 nan 0.000 0.440 125 H N -0.238 118.816 119.070 -0.027 0.000 2.326 125 H HA -0.120 4.437 4.556 0.002 0.000 0.301 125 H C 2.442 177.734 175.328 -0.061 0.000 1.081 125 H CA 1.598 57.634 56.048 -0.020 0.000 1.334 125 H CB 0.119 29.853 29.762 -0.047 0.000 1.385 125 H HN 0.323 nan 8.280 nan 0.000 0.504 126 I N 0.522 121.066 120.570 -0.042 0.000 2.127 126 I HA -0.299 3.873 4.170 0.002 0.000 0.241 126 I C 2.105 178.127 176.117 -0.159 0.000 1.075 126 I CA 1.393 62.569 61.300 -0.208 0.000 1.334 126 I CB -0.304 37.390 38.000 -0.511 0.000 1.040 126 I HN 0.049 nan 8.210 nan 0.000 0.405 127 F N 0.712 120.690 119.950 0.046 0.000 2.293 127 F HA -0.039 4.490 4.527 0.002 0.000 0.300 127 F C 2.453 178.269 175.800 0.027 0.000 1.086 127 F CA 1.006 59.023 58.000 0.029 0.000 1.375 127 F CB -1.574 37.438 39.000 0.019 0.000 1.045 127 F HN 0.009 nan 8.300 nan 0.000 0.516 128 G N 0.245 109.147 108.800 0.169 0.000 2.404 128 G HA2 -0.170 3.792 3.960 0.002 0.000 0.215 128 G HA3 -0.170 3.792 3.960 0.002 0.000 0.215 128 G C 1.789 176.741 174.900 0.087 0.000 1.174 128 G CA 0.602 45.766 45.100 0.107 0.000 0.780 128 G HN 0.320 nan 8.290 nan 0.000 0.537 129 L N 0.155 121.424 121.223 0.077 0.000 2.093 129 L HA -0.025 4.316 4.340 0.002 0.000 0.208 129 L C 2.736 179.645 176.870 0.066 0.000 1.085 129 L CA 1.294 56.172 54.840 0.062 0.000 0.755 129 L CB -0.340 41.751 42.059 0.054 0.000 0.904 129 L HN 0.355 nan 8.230 nan 0.000 0.435 130 E N 0.393 120.646 120.200 0.087 0.000 2.110 130 E HA -0.226 4.125 4.350 0.002 0.000 0.193 130 E C 2.011 178.663 176.600 0.086 0.000 0.988 130 E CA 0.969 57.428 56.400 0.097 0.000 0.804 130 E CB 0.242 30.037 29.700 0.157 0.000 0.745 130 E HN 0.245 nan 8.360 nan 0.000 0.458 131 K N 0.313 120.769 120.400 0.093 0.000 2.209 131 K HA -0.084 4.238 4.320 0.002 0.000 0.204 131 K C 1.970 178.602 176.600 0.053 0.000 1.048 131 K CA 0.631 56.959 56.287 0.070 0.000 0.940 131 K CB -0.136 32.406 32.500 0.071 0.000 0.729 131 K HN 0.315 nan 8.250 nan 0.000 0.451 132 L N -0.193 121.059 121.223 0.049 0.000 2.599 132 L HA 0.037 4.378 4.340 0.002 0.000 0.230 132 L C 1.063 177.951 176.870 0.029 0.000 1.141 132 L CA 0.500 55.361 54.840 0.034 0.000 0.877 132 L CB -0.186 41.891 42.059 0.029 0.000 1.009 132 L HN 0.381 nan 8.230 nan 0.000 0.447 133 G N -0.498 108.323 108.800 0.036 0.000 2.179 133 G HA2 -0.211 3.750 3.960 0.002 0.000 0.220 133 G HA3 -0.211 3.750 3.960 0.002 0.000 0.220 133 G C 0.354 175.273 174.900 0.032 0.000 0.990 133 G CA -0.129 44.989 45.100 0.031 0.000 0.646 133 G HN 0.444 nan 8.290 nan 0.000 0.517 134 A N 0.149 122.991 122.820 0.036 0.000 2.371 134 A HA 0.633 4.954 4.320 0.002 0.000 0.257 134 A C 0.434 178.043 177.584 0.042 0.000 1.089 134 A CA 0.623 52.682 52.037 0.036 0.000 0.794 134 A CB 0.508 19.530 19.000 0.037 0.000 1.029 134 A HN 0.771 nan 8.150 nan 0.000 0.488 135 E N 1.910 122.134 120.200 0.041 0.000 2.174 135 E HA 0.433 4.784 4.350 0.002 0.000 0.282 135 E C -1.031 175.596 176.600 0.045 0.000 0.992 135 E CA -0.548 55.878 56.400 0.043 0.000 0.803 135 E CB 0.506 30.231 29.700 0.042 0.000 1.090 135 E HN 0.460 nan 8.360 nan 0.000 0.396 136 I N 4.128 124.723 120.570 0.042 0.000 2.441 136 I HA 0.344 4.516 4.170 0.002 0.000 0.295 136 I C -0.086 176.050 176.117 0.031 0.000 0.994 136 I CA -0.736 60.583 61.300 0.031 0.000 1.144 136 I CB 1.430 39.433 38.000 0.005 0.000 1.314 136 I HN 0.555 nan 8.210 nan 0.000 0.445 137 K N 6.722 127.147 120.400 0.042 0.000 2.376 137 K HA 0.713 5.034 4.320 0.002 0.000 0.257 137 K C -1.265 175.320 176.600 -0.025 0.000 0.939 137 K CA -0.634 55.677 56.287 0.041 0.000 0.809 137 K CB 2.596 35.160 32.500 0.107 0.000 1.121 137 K HN 0.429 nan 8.250 nan 0.000 0.425 138 L N 2.379 123.532 121.223 -0.117 0.000 2.362 138 L HA 0.515 4.856 4.340 0.002 0.000 0.275 138 L C -0.355 176.292 176.870 -0.371 0.000 0.998 138 L CA -0.684 53.991 54.840 -0.275 0.000 0.820 138 L CB 1.923 43.871 42.059 -0.185 0.000 1.270 138 L HN 0.538 nan 8.230 nan 0.000 0.415 139 E N 1.643 121.417 120.200 -0.711 0.000 2.340 139 E HA 0.256 4.607 4.350 0.002 0.000 0.273 139 E C -1.215 175.109 176.600 -0.460 0.000 0.891 139 E CA -1.008 55.090 56.400 -0.504 0.000 0.757 139 E CB 2.527 31.967 29.700 -0.432 0.000 1.231 139 E HN 0.408 nan 8.360 nan 0.000 0.439 140 E N 0.325 120.394 120.200 -0.219 0.000 2.652 140 E HA -0.005 4.347 4.350 0.002 0.000 0.255 140 E C 0.854 177.386 176.600 -0.113 0.000 0.952 140 E CA 1.447 57.760 56.400 -0.144 0.000 0.947 140 E CB 0.648 30.300 29.700 -0.079 0.000 0.912 140 E HN 0.902 nan 8.360 nan 0.000 0.489 141 G N 2.701 111.450 108.800 -0.084 0.000 2.213 141 G HA2 -0.272 3.689 3.960 0.002 0.000 0.226 141 G HA3 -0.272 3.689 3.960 0.002 0.000 0.226 141 G C -0.274 174.693 174.900 0.111 0.000 0.992 141 G CA 0.382 45.487 45.100 0.008 0.000 0.632 141 G HN 0.623 nan 8.290 nan 0.000 0.511 142 Y N -2.310 117.977 120.300 -0.022 0.000 2.713 142 Y HA 0.763 5.315 4.550 0.002 0.000 0.335 142 Y C -1.302 174.582 175.900 -0.026 0.000 1.222 142 Y CA -1.168 56.922 58.100 -0.016 0.000 1.061 142 Y CB 1.292 39.749 38.460 -0.004 0.000 1.314 142 Y HN 0.945 nan 8.280 nan 0.000 0.453 143 V N 2.733 122.776 119.914 0.214 0.000 2.638 143 V HA 0.615 4.736 4.120 0.002 0.000 0.306 143 V C -1.493 174.750 176.094 0.248 0.000 1.052 143 V CA -0.675 61.689 62.300 0.107 0.000 0.885 143 V CB 1.637 33.453 31.823 -0.011 0.000 0.999 143 V HN 0.963 nan 8.190 nan 0.000 0.424 144 K N 5.057 125.600 120.400 0.238 0.000 2.316 144 K HA 0.905 5.226 4.320 0.002 0.000 0.251 144 K C -1.039 175.626 176.600 0.108 0.000 0.934 144 K CA -0.330 56.069 56.287 0.187 0.000 0.802 144 K CB 2.089 34.724 32.500 0.225 0.000 1.171 144 K HN 0.990 nan 8.250 nan 0.000 0.426 145 A N 1.580 124.451 122.820 0.085 0.000 2.475 145 A HA 0.675 4.996 4.320 0.002 0.000 0.301 145 A C -1.227 176.393 177.584 0.059 0.000 1.059 145 A CA -0.580 51.494 52.037 0.061 0.000 0.710 145 A CB 1.530 20.559 19.000 0.047 0.000 1.288 145 A HN 0.803 nan 8.150 nan 0.000 0.408 146 S N -0.283 115.447 115.700 0.050 0.000 2.596 146 S HA 0.824 5.296 4.470 0.002 0.000 0.270 146 S C -1.431 173.190 174.600 0.034 0.000 1.155 146 S CA -0.505 57.722 58.200 0.045 0.000 0.827 146 S CB 1.356 64.590 63.200 0.056 0.000 1.130 146 S HN 2.110 nan 8.310 nan 0.000 0.467 147 V N 1.130 121.060 119.914 0.027 0.000 2.888 147 V HA 0.551 4.673 4.120 0.002 0.000 0.309 147 V C -1.157 174.951 176.094 0.022 0.000 1.114 147 V CA -0.868 61.445 62.300 0.022 0.000 0.940 147 V CB 1.914 33.743 31.823 0.011 0.000 1.021 147 V HN 1.093 nan 8.190 nan 0.000 0.426 148 N N 4.568 123.280 118.700 0.021 0.000 2.482 148 N HA 0.510 5.251 4.740 0.002 0.000 0.242 148 N C 0.468 175.987 175.510 0.014 0.000 1.100 148 N CA 0.845 53.908 53.050 0.021 0.000 0.946 148 N CB 0.587 39.087 38.487 0.022 0.000 1.227 148 N HN 1.307 nan 8.380 nan 0.000 0.508 149 G N 2.997 111.804 108.800 0.012 0.000 2.603 149 G HA2 -0.249 3.712 3.960 0.002 0.000 0.245 149 G HA3 -0.249 3.712 3.960 0.002 0.000 0.245 149 G C -0.550 174.346 174.900 -0.006 0.000 1.195 149 G CA -0.597 44.506 45.100 0.004 0.000 0.953 149 G HN 0.583 nan 8.290 nan 0.000 0.566 150 R N -0.443 120.051 120.500 -0.011 0.000 2.787 150 R HA 0.679 5.020 4.340 0.002 0.000 0.271 150 R C 0.525 176.818 176.300 -0.013 0.000 0.993 150 R CA -0.874 55.214 56.100 -0.021 0.000 0.993 150 R CB 1.184 31.468 30.300 -0.026 0.000 1.155 150 R HN 0.476 nan 8.270 nan 0.000 0.486 151 L N 1.449 122.662 121.223 -0.017 0.000 2.479 151 L HA 0.148 4.489 4.340 0.002 0.000 0.270 151 L C 0.418 177.284 176.870 -0.007 0.000 1.236 151 L CA 0.492 55.328 54.840 -0.007 0.000 0.823 151 L CB 0.190 42.244 42.059 -0.008 0.000 1.098 151 L HN 0.403 nan 8.230 nan 0.000 0.500 152 K N 0.510 120.911 120.400 0.001 0.000 2.376 152 K HA 0.408 4.729 4.320 0.002 0.000 0.257 152 K C -0.205 176.397 176.600 0.004 0.000 0.939 152 K CA -0.636 55.651 56.287 0.001 0.000 0.809 152 K CB 1.672 34.176 32.500 0.007 0.000 1.121 152 K HN 0.675 nan 8.250 nan 0.000 0.425 153 G N 1.885 110.683 108.800 -0.003 0.000 2.414 153 G HA2 0.389 4.351 3.960 0.002 0.000 0.236 153 G HA3 0.389 4.351 3.960 0.002 0.000 0.236 153 G C -0.727 174.178 174.900 0.009 0.000 1.293 153 G CA -0.072 45.025 45.100 -0.004 0.000 0.869 153 G HN 0.692 nan 8.290 nan 0.000 0.556 154 A N 1.511 124.342 122.820 0.018 0.000 2.556 154 A HA 0.671 4.993 4.320 0.002 0.000 0.294 154 A C -0.932 176.699 177.584 0.078 0.000 1.091 154 A CA -0.748 51.318 52.037 0.049 0.000 0.704 154 A CB 1.178 20.209 19.000 0.052 0.000 1.300 154 A HN 0.929 nan 8.150 nan 0.000 0.406 155 H N 0.773 119.843 119.070 0.000 0.000 2.640 155 H HA 0.618 5.175 4.556 0.002 0.000 0.297 155 H C -0.979 174.350 175.328 0.001 0.000 1.073 155 H CA -0.355 55.692 56.048 -0.001 0.000 1.305 155 H CB 0.259 30.020 29.762 -0.003 0.000 1.404 155 H HN 0.477 nan 8.280 nan 0.000 0.459 156 I N 6.127 126.836 120.570 0.232 0.000 2.406 156 I HA 0.178 4.349 4.170 0.002 0.000 0.290 156 I C -0.655 175.522 176.117 0.099 0.000 0.999 156 I CA -0.962 60.407 61.300 0.115 0.000 1.124 156 I CB 1.924 39.971 38.000 0.079 0.000 1.289 156 I HN 0.319 nan 8.210 nan 0.000 0.441 157 V N 6.959 126.894 119.914 0.034 0.000 2.347 157 V HA 0.379 4.500 4.120 0.002 0.000 0.280 157 V C 0.277 176.378 176.094 0.011 0.000 1.021 157 V CA -0.544 61.764 62.300 0.013 0.000 0.847 157 V CB 1.445 33.248 31.823 -0.034 0.000 0.990 157 V HN 0.642 nan 8.190 nan 0.000 0.444 158 M N 3.012 122.623 119.600 0.018 0.000 2.120 158 M HA 0.235 4.716 4.480 0.002 0.000 0.354 158 M C 0.994 177.297 176.300 0.005 0.000 1.287 158 M CA -0.251 55.058 55.300 0.015 0.000 1.103 158 M CB 0.798 33.408 32.600 0.017 0.000 1.623 158 M HN 0.670 nan 8.290 nan 0.000 0.471 159 D N 2.984 123.385 120.400 0.002 0.000 2.178 159 D HA -0.051 4.591 4.640 0.002 0.000 0.202 159 D C -0.231 176.068 176.300 -0.002 0.000 0.974 159 D CA 1.589 55.586 54.000 -0.006 0.000 0.841 159 D CB 0.576 41.370 40.800 -0.010 0.000 0.953 159 D HN 0.491 nan 8.370 nan 0.000 0.478 160 K N -0.716 119.686 120.400 0.004 0.000 2.477 160 K HA 0.430 4.751 4.320 0.002 0.000 0.255 160 K C -1.312 175.289 176.600 0.003 0.000 0.952 160 K CA -1.019 55.269 56.287 0.001 0.000 0.826 160 K CB 3.089 35.591 32.500 0.003 0.000 1.331 160 K HN -0.297 nan 8.250 nan 0.000 0.437 161 V N 1.711 121.624 119.914 -0.002 0.000 2.521 161 V HA 0.163 4.284 4.120 0.002 0.000 0.286 161 V C -0.109 175.988 176.094 0.004 0.000 1.034 161 V CA 0.157 62.458 62.300 0.002 0.000 1.045 161 V CB 1.080 32.903 31.823 0.000 0.000 0.974 161 V HN 0.742 nan 8.190 nan 0.000 0.480 162 S N 3.899 119.605 115.700 0.010 0.000 2.733 162 S HA 0.368 4.839 4.470 0.002 0.000 0.294 162 S C 0.441 175.061 174.600 0.034 0.000 1.149 162 S CA -0.609 57.601 58.200 0.015 0.000 1.034 162 S CB 1.776 64.970 63.200 -0.011 0.000 1.015 162 S HN 0.350 nan 8.310 nan 0.000 0.486 163 V N 5.367 125.325 119.914 0.074 0.000 2.295 163 V HA -0.027 4.094 4.120 0.002 0.000 0.246 163 V C 2.660 178.883 176.094 0.215 0.000 1.049 163 V CA 2.625 64.999 62.300 0.123 0.000 1.024 163 V CB -1.144 30.770 31.823 0.151 0.000 0.648 163 V HN 0.943 nan 8.190 nan 0.000 0.447 164 G N -0.438 108.509 108.800 0.245 0.000 2.446 164 G HA2 -0.230 3.731 3.960 0.002 0.000 0.217 164 G HA3 -0.230 3.731 3.960 0.002 0.000 0.217 164 G C 1.731 176.688 174.900 0.095 0.000 1.168 164 G CA 1.071 46.412 45.100 0.401 0.000 0.771 164 G HN 0.620 nan 8.290 nan 0.000 0.551 165 A N -0.104 122.509 122.820 -0.344 0.000 1.968 165 A HA 0.077 4.398 4.320 0.002 0.000 0.217 165 A C 2.494 180.013 177.584 -0.108 0.000 1.169 165 A CA 2.234 53.995 52.037 -0.460 0.000 0.638 165 A CB -0.701 18.089 19.000 -0.350 0.000 0.812 165 A HN 0.291 nan 8.150 nan 0.000 0.446 166 T N -0.311 114.229 114.554 -0.023 0.000 2.746 166 T HA -0.119 4.232 4.350 0.002 0.000 0.267 166 T C 1.883 176.588 174.700 0.009 0.000 1.039 166 T CA 1.611 63.712 62.100 0.003 0.000 1.142 166 T CB -0.357 68.519 68.868 0.013 0.000 0.866 166 T HN 0.159 nan 8.240 nan 0.000 0.444 167 V N 1.362 121.301 119.914 0.041 0.000 2.295 167 V HA -0.193 3.928 4.120 0.002 0.000 0.246 167 V C 2.800 178.889 176.094 -0.009 0.000 1.049 167 V CA 2.015 64.282 62.300 -0.054 0.000 1.024 167 V CB -1.083 30.587 31.823 -0.254 0.000 0.648 167 V HN 0.508 nan 8.190 nan 0.000 0.447 168 T N 0.227 114.874 114.554 0.154 0.000 2.684 168 T HA -0.147 4.204 4.350 0.002 0.000 0.267 168 T C 1.786 176.535 174.700 0.081 0.000 1.036 168 T CA 1.940 64.156 62.100 0.192 0.000 1.148 168 T CB -0.276 68.789 68.868 0.328 0.000 0.863 168 T HN 0.347 nan 8.240 nan 0.000 0.436 169 I N 0.638 121.233 120.570 0.041 0.000 2.202 169 I HA -0.144 4.027 4.170 0.002 0.000 0.242 169 I C 2.572 178.694 176.117 0.007 0.000 1.091 169 I CA 1.210 62.525 61.300 0.025 0.000 1.368 169 I CB -0.371 37.639 38.000 0.017 0.000 1.058 169 I HN 0.252 nan 8.210 nan 0.000 0.410 170 M N 0.399 119.995 119.600 -0.006 0.000 2.086 170 M HA -0.222 4.259 4.480 0.002 0.000 0.261 170 M C 2.429 178.711 176.300 -0.030 0.000 1.067 170 M CA 1.961 57.247 55.300 -0.023 0.000 1.116 170 M CB -0.025 32.555 32.600 -0.034 0.000 1.348 170 M HN 0.124 nan 8.290 nan 0.000 0.407 171 S N 0.782 116.464 115.700 -0.030 0.000 2.355 171 S HA -0.050 4.421 4.470 0.002 0.000 0.222 171 S C 2.028 176.619 174.600 -0.016 0.000 1.031 171 S CA 1.284 59.468 58.200 -0.028 0.000 0.993 171 S CB -0.544 62.640 63.200 -0.027 0.000 0.859 171 S HN 0.692 nan 8.310 nan 0.000 0.453 172 A N 1.454 124.275 122.820 0.002 0.000 1.969 172 A HA 0.221 4.542 4.320 0.002 0.000 0.218 172 A C 2.283 179.857 177.584 -0.017 0.000 1.169 172 A CA 1.450 53.487 52.037 -0.001 0.000 0.635 172 A CB -0.900 18.112 19.000 0.020 0.000 0.810 172 A HN 0.503 nan 8.150 nan 0.000 0.445 173 A N -0.015 122.796 122.820 -0.016 0.000 2.070 173 A HA -0.057 4.264 4.320 0.002 0.000 0.220 173 A C 2.290 179.852 177.584 -0.037 0.000 1.159 173 A CA 2.141 54.165 52.037 -0.023 0.000 0.656 173 A CB -1.293 17.694 19.000 -0.021 0.000 0.800 173 A HN 0.770 nan 8.150 nan 0.000 0.453 174 T N -2.173 112.353 114.554 -0.046 0.000 2.929 174 T HA 0.005 4.356 4.350 0.002 0.000 0.271 174 T C 1.261 175.923 174.700 -0.063 0.000 1.085 174 T CA 1.371 63.435 62.100 -0.060 0.000 1.125 174 T CB -0.322 68.502 68.868 -0.074 0.000 0.874 174 T HN 0.335 nan 8.240 nan 0.000 0.494 175 L N 0.404 121.590 121.223 -0.062 0.000 2.857 175 L HA 0.549 4.890 4.340 0.002 0.000 0.249 175 L C 1.282 178.119 176.870 -0.056 0.000 1.172 175 L CA -0.580 54.218 54.840 -0.070 0.000 0.980 175 L CB -0.190 41.813 42.059 -0.092 0.000 1.299 175 L HN 0.281 nan 8.230 nan 0.000 0.535 176 A N 0.477 123.271 122.820 -0.043 0.000 2.287 176 A HA 0.234 4.556 4.320 0.002 0.000 0.273 176 A C 0.137 177.702 177.584 -0.031 0.000 1.091 176 A CA -0.250 51.768 52.037 -0.032 0.000 0.817 176 A CB 0.409 19.396 19.000 -0.022 0.000 1.069 176 A HN 0.282 nan 8.150 nan 0.000 0.492 177 E N 0.193 120.379 120.200 -0.024 0.000 2.194 177 E HA 0.459 4.810 4.350 0.002 0.000 0.284 177 E C 0.566 177.155 176.600 -0.019 0.000 1.035 177 E CA 0.627 57.014 56.400 -0.021 0.000 0.836 177 E CB 0.118 29.808 29.700 -0.016 0.000 1.070 177 E HN 1.527 nan 8.360 nan 0.000 0.401 178 G N 3.020 111.806 108.800 -0.023 0.000 2.627 178 G HA2 -0.197 3.765 3.960 0.002 0.000 0.214 178 G HA3 -0.197 3.765 3.960 0.002 0.000 0.214 178 G C -0.536 174.347 174.900 -0.029 0.000 1.331 178 G CA -0.405 44.681 45.100 -0.023 0.000 0.891 178 G HN 0.563 nan 8.290 nan 0.000 0.539 179 T N 1.207 115.741 114.554 -0.033 0.000 2.799 179 T HA 0.658 5.009 4.350 0.002 0.000 0.286 179 T C 0.153 174.822 174.700 -0.051 0.000 0.973 179 T CA 0.328 62.400 62.100 -0.047 0.000 1.035 179 T CB 1.484 70.317 68.868 -0.057 0.000 0.932 179 T HN 0.737 nan 8.240 nan 0.000 0.469 180 T N 3.661 118.182 114.554 -0.054 0.000 2.823 180 T HA 0.627 4.978 4.350 0.002 0.000 0.279 180 T C -0.252 174.398 174.700 -0.085 0.000 0.998 180 T CA -0.496 61.574 62.100 -0.050 0.000 0.994 180 T CB 0.595 69.447 68.868 -0.026 0.000 0.960 180 T HN 0.417 nan 8.240 nan 0.000 0.448 181 I N 3.571 124.070 120.570 -0.118 0.000 2.447 181 I HA 0.451 4.622 4.170 0.002 0.000 0.287 181 I C -0.621 175.480 176.117 -0.026 0.000 1.023 181 I CA -0.772 60.432 61.300 -0.159 0.000 1.083 181 I CB 1.774 39.491 38.000 -0.473 0.000 1.245 181 I HN 0.461 nan 8.210 nan 0.000 0.434 182 I N 6.086 126.656 120.570 -0.000 0.000 2.312 182 I HA 0.269 4.440 4.170 0.002 0.000 0.290 182 I C -0.014 176.135 176.117 0.052 0.000 1.008 182 I CA -0.594 60.730 61.300 0.039 0.000 1.226 182 I CB 0.859 38.869 38.000 0.017 0.000 1.371 182 I HN 0.451 nan 8.210 nan 0.000 0.468 183 E N 5.116 125.368 120.200 0.087 0.000 2.266 183 E HA 0.161 4.512 4.350 0.002 0.000 0.277 183 E C 0.086 176.711 176.600 0.040 0.000 1.018 183 E CA -0.487 55.957 56.400 0.073 0.000 0.840 183 E CB 1.081 30.835 29.700 0.090 0.000 1.082 183 E HN 0.543 nan 8.360 nan 0.000 0.395 184 N N 0.373 119.091 118.700 0.029 0.000 2.754 184 N HA -0.208 4.533 4.740 0.002 0.000 0.248 184 N C -1.124 174.397 175.510 0.018 0.000 1.093 184 N CA 0.788 53.849 53.050 0.019 0.000 0.699 184 N CB -0.992 37.503 38.487 0.012 0.000 1.016 184 N HN 0.610 nan 8.380 nan 0.000 0.552 185 A N -0.041 122.791 122.820 0.020 0.000 2.445 185 A HA 0.655 4.976 4.320 0.002 0.000 0.242 185 A C 0.987 178.583 177.584 0.020 0.000 1.075 185 A CA 0.222 52.269 52.037 0.017 0.000 0.777 185 A CB 0.284 19.293 19.000 0.014 0.000 1.013 185 A HN 0.865 nan 8.150 nan 0.000 0.493 186 A N 1.512 124.344 122.820 0.021 0.000 2.462 186 A HA 0.415 4.736 4.320 0.002 0.000 0.243 186 A C 0.966 178.570 177.584 0.033 0.000 1.076 186 A CA -0.155 51.900 52.037 0.029 0.000 0.773 186 A CB 0.033 19.053 19.000 0.032 0.000 1.010 186 A HN 0.853 nan 8.150 nan 0.000 0.493 187 R N 0.589 121.123 120.500 0.056 0.000 2.397 187 R HA 0.090 4.431 4.340 0.002 0.000 0.241 187 R C -0.472 175.880 176.300 0.088 0.000 0.914 187 R CA -0.167 55.984 56.100 0.085 0.000 1.071 187 R CB 0.235 30.608 30.300 0.121 0.000 1.116 187 R HN 0.799 nan 8.270 nan 0.000 0.524 188 E N 1.284 121.482 120.200 -0.003 0.000 2.467 188 E HA -0.066 4.285 4.350 0.002 0.000 0.264 188 E C -1.714 174.747 176.600 -0.232 0.000 1.020 188 E CA -0.914 55.361 56.400 -0.209 0.000 0.945 188 E CB 0.450 30.076 29.700 -0.123 0.000 0.942 188 E HN -0.113 nan 8.360 nan 0.000 0.449 189 P HA -0.165 nan 4.420 nan 0.000 0.218 189 P C 0.267 177.505 177.300 -0.104 0.000 1.148 189 P CA 1.174 64.155 63.100 -0.198 0.000 0.822 189 P CB 0.284 31.854 31.700 -0.217 0.000 0.784 190 E N -1.156 118.980 120.200 -0.105 0.000 2.204 190 E HA -0.106 4.246 4.350 0.002 0.000 0.194 190 E C 1.879 178.440 176.600 -0.064 0.000 0.989 190 E CA 0.714 57.075 56.400 -0.065 0.000 0.824 190 E CB -0.711 28.962 29.700 -0.045 0.000 0.756 190 E HN 0.198 nan 8.360 nan 0.000 0.477 191 I N 0.097 120.632 120.570 -0.058 0.000 2.252 191 I HA -0.176 3.996 4.170 0.002 0.000 0.245 191 I C 2.087 178.180 176.117 -0.040 0.000 1.102 191 I CA 0.853 62.123 61.300 -0.050 0.000 1.385 191 I CB -0.895 37.090 38.000 -0.026 0.000 1.064 191 I HN 0.020 nan 8.210 nan 0.000 0.414 192 V N 1.044 120.942 119.914 -0.027 0.000 2.343 192 V HA -0.294 3.828 4.120 0.002 0.000 0.247 192 V C 2.285 178.386 176.094 0.012 0.000 1.051 192 V CA 2.143 64.441 62.300 -0.004 0.000 1.036 192 V CB -0.667 31.160 31.823 0.006 0.000 0.654 192 V HN 0.317 nan 8.190 nan 0.000 0.451 193 D N -0.286 120.124 120.400 0.018 0.000 2.117 193 D HA -0.136 4.506 4.640 0.002 0.000 0.198 193 D C 2.267 178.565 176.300 -0.004 0.000 0.982 193 D CA 1.716 55.762 54.000 0.078 0.000 0.828 193 D CB -0.116 40.733 40.800 0.081 0.000 0.967 193 D HN 0.397 nan 8.370 nan 0.000 0.464 194 T N -0.341 114.177 114.554 -0.061 0.000 2.777 194 T HA -0.090 4.261 4.350 0.002 0.000 0.266 194 T C 1.925 176.588 174.700 -0.061 0.000 1.040 194 T CA 1.389 63.434 62.100 -0.092 0.000 1.141 194 T CB -0.428 68.350 68.868 -0.149 0.000 0.868 194 T HN 0.213 nan 8.240 nan 0.000 0.444 195 A N 2.504 125.287 122.820 -0.060 0.000 1.877 195 A HA -0.167 4.155 4.320 0.002 0.000 0.216 195 A C 2.241 179.776 177.584 -0.080 0.000 1.186 195 A CA 1.572 53.572 52.037 -0.061 0.000 0.620 195 A CB -0.646 18.330 19.000 -0.041 0.000 0.822 195 A HN 0.379 nan 8.150 nan 0.000 0.443 196 N N -1.046 117.621 118.700 -0.055 0.000 2.244 196 N HA -0.119 4.623 4.740 0.002 0.000 0.183 196 N C 1.360 176.724 175.510 -0.243 0.000 1.016 196 N CA 1.396 54.422 53.050 -0.040 0.000 0.866 196 N CB -0.587 37.984 38.487 0.140 0.000 0.980 196 N HN 0.569 nan 8.380 nan 0.000 0.430 197 F N 1.602 121.118 119.950 -0.723 0.000 2.146 197 F HA -0.001 4.527 4.527 0.002 0.000 0.298 197 F C 1.946 177.485 175.800 -0.435 0.000 1.096 197 F CA 0.950 58.332 58.000 -1.030 0.000 1.275 197 F CB -0.402 38.012 39.000 -0.976 0.000 1.008 197 F HN -0.085 nan 8.300 nan 0.000 0.480 198 L N -0.524 120.450 121.223 -0.415 0.000 2.083 198 L HA -0.210 4.132 4.340 0.002 0.000 0.209 198 L C 2.385 179.058 176.870 -0.329 0.000 1.083 198 L CA 0.958 55.557 54.840 -0.401 0.000 0.752 198 L CB -0.829 41.121 42.059 -0.183 0.000 0.899 198 L HN 0.027 nan 8.230 nan 0.000 0.433 199 V N -0.002 119.774 119.914 -0.231 0.000 2.427 199 V HA -0.256 3.865 4.120 0.002 0.000 0.248 199 V C 2.710 178.705 176.094 -0.164 0.000 1.051 199 V CA 1.648 63.855 62.300 -0.154 0.000 1.048 199 V CB -0.769 31.001 31.823 -0.087 0.000 0.666 199 V HN 0.480 nan 8.190 nan 0.000 0.456 200 A N -0.289 122.407 122.820 -0.208 0.000 2.019 200 A HA -0.105 4.217 4.320 0.002 0.000 0.219 200 A C 2.079 179.537 177.584 -0.210 0.000 1.164 200 A CA 1.466 53.415 52.037 -0.146 0.000 0.644 200 A CB -0.438 18.526 19.000 -0.061 0.000 0.805 200 A HN 0.547 nan 8.150 nan 0.000 0.449 201 L N -1.876 119.136 121.223 -0.352 0.000 2.554 201 L HA 0.204 4.545 4.340 0.002 0.000 0.226 201 L C 1.637 178.394 176.870 -0.188 0.000 1.137 201 L CA 0.627 55.286 54.840 -0.302 0.000 0.863 201 L CB -0.062 41.740 42.059 -0.429 0.000 0.985 201 L HN 0.579 nan 8.230 nan 0.000 0.451 202 G N -0.593 108.110 108.800 -0.162 0.000 2.205 202 G HA2 -0.139 3.822 3.960 0.002 0.000 0.180 202 G HA3 -0.139 3.822 3.960 0.002 0.000 0.180 202 G C 0.319 175.154 174.900 -0.108 0.000 1.004 202 G CA -0.195 44.837 45.100 -0.113 0.000 0.670 202 G HN 0.392 nan 8.290 nan 0.000 0.496 203 A N 0.029 122.770 122.820 -0.132 0.000 2.346 203 A HA 0.706 5.027 4.320 0.002 0.000 0.252 203 A C 0.395 177.927 177.584 -0.086 0.000 1.089 203 A CA 0.293 52.264 52.037 -0.110 0.000 0.797 203 A CB 0.417 19.342 19.000 -0.126 0.000 1.047 203 A HN 0.339 nan 8.150 nan 0.000 0.494 204 K N 0.875 121.233 120.400 -0.071 0.000 2.464 204 K HA 0.585 4.906 4.320 0.002 0.000 0.252 204 K C -1.490 175.078 176.600 -0.054 0.000 1.000 204 K CA 0.332 56.585 56.287 -0.057 0.000 0.951 204 K CB 1.027 33.498 32.500 -0.049 0.000 1.183 204 K HN 0.576 nan 8.250 nan 0.000 0.445 205 I N 1.562 122.101 120.570 -0.052 0.000 2.619 205 I HA 0.312 4.483 4.170 0.002 0.000 0.292 205 I C -0.432 175.663 176.117 -0.037 0.000 1.100 205 I CA -0.698 60.574 61.300 -0.046 0.000 1.043 205 I CB 2.337 40.306 38.000 -0.052 0.000 1.239 205 I HN 0.543 nan 8.210 nan 0.000 0.420 206 S N 2.307 117.988 115.700 -0.033 0.000 2.588 206 S HA 0.837 5.309 4.470 0.002 0.000 0.275 206 S C 0.252 174.839 174.600 -0.021 0.000 1.130 206 S CA -0.021 58.164 58.200 -0.025 0.000 0.855 206 S CB 2.055 65.240 63.200 -0.024 0.000 1.116 206 S HN 1.352 nan 8.310 nan 0.000 0.472 207 G N 0.736 109.528 108.800 -0.014 0.000 2.175 207 G HA2 -0.239 3.723 3.960 0.002 0.000 0.244 207 G HA3 -0.239 3.723 3.960 0.002 0.000 0.244 207 G C 0.111 175.009 174.900 -0.003 0.000 0.982 207 G CA 0.139 45.234 45.100 -0.009 0.000 0.641 207 G HN 1.272 nan 8.290 nan 0.000 0.527 208 Q N 0.336 120.133 119.800 -0.005 0.000 2.300 208 Q HA 0.400 4.741 4.340 0.002 0.000 0.280 208 Q C 1.172 177.178 176.000 0.011 0.000 1.033 208 Q CA 1.046 56.848 55.803 -0.001 0.000 0.903 208 Q CB 1.002 29.735 28.738 -0.008 0.000 1.195 208 Q HN 1.801 nan 8.270 nan 0.000 0.386 209 G N 2.304 111.116 108.800 0.021 0.000 2.232 209 G HA2 -0.289 3.672 3.960 0.002 0.000 0.226 209 G HA3 -0.289 3.672 3.960 0.002 0.000 0.226 209 G C 0.264 175.190 174.900 0.044 0.000 0.996 209 G CA 0.295 45.421 45.100 0.042 0.000 0.626 209 G HN 1.144 nan 8.290 nan 0.000 0.509 210 T N -1.349 113.220 114.554 0.026 0.000 2.937 210 T HA 0.544 4.895 4.350 0.002 0.000 0.283 210 T C 0.917 175.628 174.700 0.019 0.000 1.012 210 T CA 0.654 62.766 62.100 0.020 0.000 0.997 210 T CB 1.723 70.597 68.868 0.010 0.000 1.136 210 T HN 0.228 nan 8.240 nan 0.000 0.551 211 D N -0.890 119.519 120.400 0.016 0.000 2.363 211 D HA 0.025 4.667 4.640 0.002 0.000 0.226 211 D C 0.618 176.929 176.300 0.018 0.000 1.020 211 D CA 0.122 54.132 54.000 0.017 0.000 0.892 211 D CB -0.089 40.720 40.800 0.015 0.000 0.900 211 D HN 0.581 nan 8.370 nan 0.000 0.531 212 R N 0.354 120.861 120.500 0.013 0.000 2.502 212 R HA 0.486 4.828 4.340 0.002 0.000 0.298 212 R C -1.428 174.871 176.300 -0.003 0.000 1.018 212 R CA -0.576 55.531 56.100 0.011 0.000 0.899 212 R CB 0.834 31.142 30.300 0.013 0.000 1.181 212 R HN -0.012 nan 8.270 nan 0.000 0.444 213 I N 2.981 123.547 120.570 -0.008 0.000 2.377 213 I HA 0.338 4.510 4.170 0.002 0.000 0.293 213 I C -0.223 175.872 176.117 -0.036 0.000 0.987 213 I CA -0.696 60.592 61.300 -0.019 0.000 1.185 213 I CB 2.392 40.382 38.000 -0.016 0.000 1.341 213 I HN 0.497 nan 8.210 nan 0.000 0.455 214 T N 6.888 121.417 114.554 -0.043 0.000 2.792 214 T HA 0.647 4.999 4.350 0.002 0.000 0.280 214 T C -0.421 174.249 174.700 -0.051 0.000 0.990 214 T CA -0.314 61.751 62.100 -0.059 0.000 0.960 214 T CB 1.156 69.986 68.868 -0.062 0.000 0.939 214 T HN 0.185 nan 8.240 nan 0.000 0.439 215 I N 2.786 123.324 120.570 -0.053 0.000 2.436 215 I HA 0.431 4.602 4.170 0.002 0.000 0.289 215 I C -0.178 175.910 176.117 -0.049 0.000 1.010 215 I CA -0.774 60.496 61.300 -0.049 0.000 1.098 215 I CB 2.026 39.999 38.000 -0.044 0.000 1.266 215 I HN 0.424 nan 8.210 nan 0.000 0.434 216 E N 4.593 124.764 120.200 -0.048 0.000 2.092 216 E HA 0.571 4.923 4.350 0.002 0.000 0.271 216 E C 0.074 176.647 176.600 -0.045 0.000 0.919 216 E CA -0.490 55.884 56.400 -0.044 0.000 0.760 216 E CB 1.188 30.863 29.700 -0.042 0.000 1.106 216 E HN 0.705 nan 8.360 nan 0.000 0.408 217 G N 2.713 111.488 108.800 -0.042 0.000 2.491 217 G HA2 0.404 4.365 3.960 0.002 0.000 0.238 217 G HA3 0.404 4.365 3.960 0.002 0.000 0.238 217 G C -0.121 174.751 174.900 -0.046 0.000 1.277 217 G CA 0.158 45.231 45.100 -0.045 0.000 0.851 217 G HN 0.622 nan 8.290 nan 0.000 0.573 218 V N -0.555 119.327 119.914 -0.053 0.000 3.113 218 V HA 0.572 4.693 4.120 0.002 0.000 0.316 218 V C 0.822 176.882 176.094 -0.056 0.000 1.125 218 V CA -0.756 61.512 62.300 -0.053 0.000 1.026 218 V CB 1.937 33.725 31.823 -0.059 0.000 1.080 218 V HN 0.775 nan 8.190 nan 0.000 0.444 219 E N 0.873 121.042 120.200 -0.052 0.000 2.107 219 E HA 0.021 4.372 4.350 0.002 0.000 0.191 219 E C 0.405 176.963 176.600 -0.069 0.000 0.982 219 E CA 1.399 57.766 56.400 -0.055 0.000 0.809 219 E CB 0.152 29.826 29.700 -0.044 0.000 0.756 219 E HN 0.765 nan 8.360 nan 0.000 0.459 220 R N -0.715 119.743 120.500 -0.070 0.000 2.692 220 R HA 0.453 4.794 4.340 0.002 0.000 0.269 220 R C -1.713 174.538 176.300 -0.082 0.000 1.030 220 R CA -0.624 55.426 56.100 -0.082 0.000 0.882 220 R CB 0.645 30.902 30.300 -0.071 0.000 1.250 220 R HN -0.146 nan 8.270 nan 0.000 0.465 221 L N 1.206 122.374 121.223 -0.092 0.000 2.334 221 L HA 0.729 5.071 4.340 0.002 0.000 0.273 221 L C 0.662 177.482 176.870 -0.082 0.000 1.013 221 L CA -0.586 54.193 54.840 -0.101 0.000 0.816 221 L CB 2.122 44.104 42.059 -0.128 0.000 1.278 221 L HN 1.008 nan 8.230 nan 0.000 0.431 222 G N 0.615 109.364 108.800 -0.085 0.000 3.348 222 G HA2 0.646 4.607 3.960 0.002 0.000 0.180 222 G HA3 0.646 4.607 3.960 0.002 0.000 0.180 222 G C -0.027 174.844 174.900 -0.049 0.000 1.915 222 G CA 0.380 45.447 45.100 -0.055 0.000 0.937 222 G HN 0.784 nan 8.290 nan 0.000 0.564 223 G N -3.137 105.639 108.800 -0.039 0.000 2.815 223 G HA2 0.695 4.657 3.960 0.002 0.000 0.305 223 G HA3 0.695 4.657 3.960 0.002 0.000 0.305 223 G C -0.333 174.563 174.900 -0.007 0.000 1.277 223 G CA 0.237 45.331 45.100 -0.011 0.000 0.795 223 G HN 1.874 nan 8.290 nan 0.000 0.528 224 G N -2.517 106.309 108.800 0.045 0.000 2.339 224 G HA2 0.503 4.464 3.960 0.002 0.000 0.275 224 G HA3 0.503 4.464 3.960 0.002 0.000 0.275 224 G C -1.854 173.111 174.900 0.108 0.000 1.323 224 G CA 0.228 45.364 45.100 0.060 0.000 0.927 224 G HN 1.489 nan 8.290 nan 0.000 0.486 225 V N 0.275 120.259 119.914 0.117 0.000 2.656 225 V HA 0.787 4.909 4.120 0.002 0.000 0.307 225 V C -1.126 175.088 176.094 0.200 0.000 1.051 225 V CA -0.583 61.790 62.300 0.121 0.000 0.893 225 V CB 1.650 33.511 31.823 0.063 0.000 0.999 225 V HN 1.039 nan 8.190 nan 0.000 0.426 226 Y N 3.637 123.974 120.300 0.062 0.000 2.479 226 Y HA 0.596 5.147 4.550 0.002 0.000 0.338 226 Y C -0.392 175.504 175.900 -0.006 0.000 1.055 226 Y CA -0.845 57.307 58.100 0.086 0.000 1.023 226 Y CB 1.705 40.345 38.460 0.300 0.000 1.287 226 Y HN 0.668 nan 8.280 nan 0.000 0.447 227 R N 5.215 125.359 120.500 -0.594 0.000 2.295 227 R HA 0.658 5.000 4.340 0.002 0.000 0.324 227 R C -1.507 174.573 176.300 -0.366 0.000 0.968 227 R CA -0.564 55.315 56.100 -0.369 0.000 0.837 227 R CB 0.976 31.100 30.300 -0.294 0.000 1.133 227 R HN 0.586 nan 8.270 nan 0.000 0.450 228 V N 6.418 126.258 119.914 -0.124 0.000 2.740 228 V HA 0.014 4.135 4.120 0.002 0.000 0.303 228 V C 0.979 177.039 176.094 -0.056 0.000 1.054 228 V CA -0.190 62.094 62.300 -0.026 0.000 1.106 228 V CB 0.639 32.434 31.823 -0.046 0.000 0.957 228 V HN 0.729 nan 8.190 nan 0.000 0.486 229 L N 5.456 126.671 121.223 -0.014 0.000 2.472 229 L HA 0.495 4.837 4.340 0.002 0.000 0.260 229 L C -2.362 174.491 176.870 -0.027 0.000 1.209 229 L CA -1.452 53.372 54.840 -0.027 0.000 0.817 229 L CB 0.150 42.206 42.059 -0.005 0.000 1.106 229 L HN 0.364 nan 8.230 nan 0.000 0.479 230 P HA 0.018 nan 4.420 nan 0.000 0.269 230 P C -1.223 176.071 177.300 -0.010 0.000 1.215 230 P CA -0.063 63.031 63.100 -0.010 0.000 0.780 230 P CB 0.359 32.060 31.700 0.002 0.000 0.898 231 D N 2.233 122.630 120.400 -0.004 0.000 2.348 231 D HA -0.016 4.626 4.640 0.002 0.000 0.259 231 D C 1.351 177.652 176.300 0.002 0.000 1.296 231 D CA -0.045 53.945 54.000 -0.017 0.000 0.931 231 D CB 0.417 41.199 40.800 -0.029 0.000 1.067 231 D HN 0.320 nan 8.370 nan 0.000 0.503 232 R N 3.841 124.334 120.500 -0.013 0.000 2.148 232 R HA -0.106 4.236 4.340 0.002 0.000 0.227 232 R C 1.321 177.626 176.300 0.007 0.000 1.103 232 R CA 0.560 56.660 56.100 0.000 0.000 0.983 232 R CB -0.128 30.160 30.300 -0.021 0.000 0.874 232 R HN 0.337 nan 8.270 nan 0.000 0.451 233 I N 1.750 122.309 120.570 -0.018 0.000 2.406 233 I HA -0.112 4.060 4.170 0.002 0.000 0.249 233 I C 2.529 178.664 176.117 0.031 0.000 1.122 233 I CA 1.128 62.421 61.300 -0.012 0.000 1.431 233 I CB -1.167 36.804 38.000 -0.048 0.000 1.087 233 I HN 0.354 nan 8.210 nan 0.000 0.424 234 E N 1.109 121.315 120.200 0.010 0.000 2.077 234 E HA -0.209 4.143 4.350 0.002 0.000 0.193 234 E C 2.023 178.782 176.600 0.266 0.000 0.989 234 E CA 2.121 58.610 56.400 0.149 0.000 0.800 234 E CB 0.150 29.941 29.700 0.151 0.000 0.746 234 E HN 0.379 nan 8.360 nan 0.000 0.452 235 T N -0.119 114.556 114.554 0.201 0.000 2.652 235 T HA -0.161 4.190 4.350 0.002 0.000 0.267 235 T C 1.748 176.561 174.700 0.189 0.000 1.039 235 T CA 1.393 63.620 62.100 0.213 0.000 1.153 235 T CB -0.746 68.198 68.868 0.127 0.000 0.863 235 T HN 0.432 nan 8.240 nan 0.000 0.428 236 G N 0.860 109.738 108.800 0.130 0.000 2.422 236 G HA2 -0.211 3.751 3.960 0.002 0.000 0.218 236 G HA3 -0.211 3.751 3.960 0.002 0.000 0.218 236 G C 1.712 176.672 174.900 0.099 0.000 1.146 236 G CA 1.430 46.609 45.100 0.132 0.000 0.769 236 G HN 0.464 nan 8.290 nan 0.000 0.547 237 T N 0.991 115.577 114.554 0.053 0.000 2.746 237 T HA -0.075 4.276 4.350 0.002 0.000 0.267 237 T C 2.011 176.587 174.700 -0.207 0.000 1.039 237 T CA 1.019 63.063 62.100 -0.092 0.000 1.142 237 T CB -0.299 68.498 68.868 -0.118 0.000 0.866 237 T HN 0.219 nan 8.240 nan 0.000 0.444 238 F N 0.923 120.912 119.950 0.065 0.000 2.259 238 F HA 0.179 4.707 4.527 0.002 0.000 0.298 238 F C 2.052 177.861 175.800 0.016 0.000 1.088 238 F CA 0.349 58.367 58.000 0.030 0.000 1.358 238 F CB -0.653 38.373 39.000 0.043 0.000 1.040 238 F HN 0.081 nan 8.300 nan 0.000 0.505 239 L N -1.013 120.317 121.223 0.178 0.000 2.046 239 L HA -0.193 4.148 4.340 0.002 0.000 0.208 239 L C 2.320 179.206 176.870 0.026 0.000 1.077 239 L CA 0.707 55.613 54.840 0.110 0.000 0.747 239 L CB -0.785 41.345 42.059 0.119 0.000 0.896 239 L HN -0.057 nan 8.230 nan 0.000 0.432 240 V N -0.041 119.852 119.914 -0.036 0.000 2.515 240 V HA -0.237 3.884 4.120 0.002 0.000 0.250 240 V C 2.724 178.756 176.094 -0.104 0.000 1.058 240 V CA 1.549 63.760 62.300 -0.149 0.000 1.064 240 V CB -0.681 30.996 31.823 -0.242 0.000 0.675 240 V HN 0.463 nan 8.190 nan 0.000 0.461 241 A N 0.130 122.910 122.820 -0.066 0.000 1.908 241 A HA -0.165 4.156 4.320 0.002 0.000 0.218 241 A C 2.407 179.984 177.584 -0.013 0.000 1.181 241 A CA 2.245 54.254 52.037 -0.046 0.000 0.627 241 A CB -0.686 18.309 19.000 -0.008 0.000 0.818 241 A HN 0.565 nan 8.150 nan 0.000 0.445 242 A N -0.395 122.434 122.820 0.015 0.000 1.897 242 A HA 0.279 4.601 4.320 0.002 0.000 0.215 242 A C 2.478 180.053 177.584 -0.016 0.000 1.181 242 A CA 1.739 53.781 52.037 0.008 0.000 0.620 242 A CB -0.982 18.033 19.000 0.025 0.000 0.821 242 A HN 1.079 nan 8.150 nan 0.000 0.443 243 A N 0.480 123.283 122.820 -0.029 0.000 2.019 243 A HA -0.058 4.263 4.320 0.002 0.000 0.219 243 A C 1.975 179.528 177.584 -0.051 0.000 1.164 243 A CA 1.481 53.494 52.037 -0.041 0.000 0.644 243 A CB -0.767 18.193 19.000 -0.066 0.000 0.805 243 A HN 0.998 nan 8.150 nan 0.000 0.449 244 I N -3.146 117.386 120.570 -0.063 0.000 3.860 244 I HA 0.138 4.309 4.170 0.002 0.000 0.319 244 I C 1.265 177.360 176.117 -0.038 0.000 1.279 244 I CA 1.034 62.299 61.300 -0.057 0.000 1.220 244 I CB 0.307 38.262 38.000 -0.075 0.000 1.027 244 I HN 0.209 nan 8.210 nan 0.000 0.428 245 S N -0.082 115.600 115.700 -0.030 0.000 2.650 245 S HA 0.446 4.917 4.470 0.002 0.000 0.240 245 S C 1.424 176.015 174.600 -0.016 0.000 1.007 245 S CA 0.153 58.339 58.200 -0.022 0.000 0.984 245 S CB 0.257 63.445 63.200 -0.021 0.000 0.910 245 S HN 0.731 nan 8.310 nan 0.000 0.509 246 G N 0.654 109.446 108.800 -0.014 0.000 2.179 246 G HA2 -0.144 3.818 3.960 0.002 0.000 0.257 246 G HA3 -0.144 3.818 3.960 0.002 0.000 0.257 246 G C 0.545 175.435 174.900 -0.017 0.000 1.010 246 G CA 0.049 45.144 45.100 -0.008 0.000 0.736 246 G HN 1.075 nan 8.290 nan 0.000 0.513 247 G N -0.979 107.808 108.800 -0.022 0.000 2.535 247 G HA2 0.603 4.564 3.960 0.002 0.000 0.282 247 G HA3 0.603 4.564 3.960 0.002 0.000 0.282 247 G C -0.106 174.766 174.900 -0.046 0.000 1.350 247 G CA 0.031 45.115 45.100 -0.027 0.000 1.039 247 G HN 0.624 nan 8.290 nan 0.000 0.509 248 K N -0.730 119.645 120.400 -0.042 0.000 2.581 248 K HA 0.557 4.878 4.320 0.002 0.000 0.249 248 K C -1.752 174.830 176.600 -0.029 0.000 0.966 248 K CA -0.591 55.663 56.287 -0.056 0.000 0.811 248 K CB 1.784 34.237 32.500 -0.078 0.000 1.223 248 K HN 0.432 nan 8.250 nan 0.000 0.438 249 I N 3.179 123.743 120.570 -0.011 0.000 2.994 249 I HA 0.487 4.658 4.170 0.002 0.000 0.306 249 I C -1.637 174.489 176.117 0.015 0.000 1.195 249 I CA -1.030 60.271 61.300 0.001 0.000 1.001 249 I CB 2.326 40.346 38.000 0.032 0.000 1.244 249 I HN 0.350 nan 8.210 nan 0.000 0.437 250 V N 5.261 125.172 119.914 -0.005 0.000 2.483 250 V HA 0.333 4.454 4.120 0.002 0.000 0.297 250 V C -0.714 175.392 176.094 0.021 0.000 1.027 250 V CA -0.566 61.742 62.300 0.013 0.000 0.855 250 V CB 1.366 33.140 31.823 -0.081 0.000 0.995 250 V HN 0.760 nan 8.190 nan 0.000 0.424 251 C N 6.701 126.056 119.300 0.093 0.000 2.265 251 C HA 0.569 5.030 4.460 0.002 0.000 0.332 251 C C 0.792 175.852 174.990 0.116 0.000 1.248 251 C CA -0.967 58.095 59.018 0.073 0.000 1.727 251 C CB -0.422 27.386 27.740 0.113 0.000 2.348 251 C HN 0.890 nan 8.230 nan 0.000 0.519 252 R N 2.464 122.997 120.500 0.054 0.000 2.674 252 R HA 0.465 4.807 4.340 0.002 0.000 0.266 252 R C -0.095 176.244 176.300 0.065 0.000 1.016 252 R CA -0.627 55.523 56.100 0.084 0.000 1.062 252 R CB 0.281 30.590 30.300 0.016 0.000 1.142 252 R HN 0.612 nan 8.270 nan 0.000 0.517 253 N N -1.412 117.337 118.700 0.081 0.000 2.754 253 N HA -0.180 4.561 4.740 0.002 0.000 0.248 253 N C -1.132 174.404 175.510 0.043 0.000 1.093 253 N CA 1.122 54.200 53.050 0.046 0.000 0.699 253 N CB -1.112 37.385 38.487 0.015 0.000 1.016 253 N HN 0.806 nan 8.380 nan 0.000 0.552 254 A N -0.186 122.675 122.820 0.067 0.000 2.261 254 A HA 0.713 5.034 4.320 0.002 0.000 0.323 254 A C 0.264 177.858 177.584 0.016 0.000 1.107 254 A CA -0.372 51.695 52.037 0.050 0.000 0.883 254 A CB 1.101 20.148 19.000 0.077 0.000 1.251 254 A HN 0.220 nan 8.150 nan 0.000 0.502 255 Q N 0.270 120.072 119.800 0.003 0.000 2.891 255 Q HA 0.314 4.656 4.340 0.002 0.000 0.242 255 Q C -2.311 173.677 176.000 -0.020 0.000 0.959 255 Q CA -1.732 54.060 55.803 -0.018 0.000 0.707 255 Q CB 1.281 30.011 28.738 -0.014 0.000 1.283 255 Q HN 0.420 nan 8.270 nan 0.000 0.480 256 P HA -0.228 nan 4.420 nan 0.000 0.217 256 P C 0.559 177.844 177.300 -0.024 0.000 1.151 256 P CA 1.703 64.776 63.100 -0.046 0.000 0.849 256 P CB 0.192 31.828 31.700 -0.107 0.000 0.787 257 D N -1.556 118.829 120.400 -0.024 0.000 2.378 257 D HA -0.105 4.537 4.640 0.002 0.000 0.222 257 D C 1.139 177.459 176.300 0.033 0.000 0.980 257 D CA 1.287 55.285 54.000 -0.003 0.000 0.907 257 D CB -1.468 39.328 40.800 -0.007 0.000 0.899 257 D HN 0.227 nan 8.370 nan 0.000 0.527 258 T N -2.679 111.896 114.554 0.036 0.000 3.107 258 T HA 0.193 4.544 4.350 0.002 0.000 0.249 258 T C 1.278 176.035 174.700 0.094 0.000 1.096 258 T CA -0.190 61.956 62.100 0.076 0.000 1.012 258 T CB -0.226 68.651 68.868 0.015 0.000 0.977 258 T HN 0.192 nan 8.240 nan 0.000 0.527 259 L N 0.595 121.846 121.223 0.046 0.000 3.267 259 L HA 0.354 4.696 4.340 0.002 0.000 0.289 259 L C 0.913 177.788 176.870 0.008 0.000 1.260 259 L CA -0.265 54.588 54.840 0.021 0.000 1.034 259 L CB 0.491 42.564 42.059 0.023 0.000 1.413 259 L HN -0.018 nan 8.230 nan 0.000 0.594 260 D N 1.561 121.963 120.400 0.004 0.000 2.126 260 D HA -0.248 4.393 4.640 0.002 0.000 0.190 260 D C 2.148 178.448 176.300 -0.000 0.000 1.001 260 D CA 1.869 55.866 54.000 -0.005 0.000 0.841 260 D CB 0.203 40.990 40.800 -0.022 0.000 0.949 260 D HN 0.403 nan 8.370 nan 0.000 0.446 261 A N 0.485 123.292 122.820 -0.022 0.000 1.902 261 A HA -0.130 4.191 4.320 0.002 0.000 0.217 261 A C 2.593 180.205 177.584 0.046 0.000 1.181 261 A CA 1.332 53.375 52.037 0.010 0.000 0.623 261 A CB -0.725 18.274 19.000 -0.002 0.000 0.818 261 A HN 0.162 nan 8.150 nan 0.000 0.443 262 V N 0.262 120.153 119.914 -0.039 0.000 2.295 262 V HA -0.250 3.871 4.120 0.002 0.000 0.246 262 V C 2.565 178.757 176.094 0.165 0.000 1.049 262 V CA 1.936 64.242 62.300 0.011 0.000 1.024 262 V CB -0.741 31.059 31.823 -0.038 0.000 0.648 262 V HN 0.572 nan 8.190 nan 0.000 0.447 263 L N 0.027 121.315 121.223 0.108 0.000 2.083 263 L HA -0.142 4.199 4.340 0.002 0.000 0.209 263 L C 2.744 179.684 176.870 0.118 0.000 1.083 263 L CA 1.527 56.437 54.840 0.116 0.000 0.752 263 L CB -0.886 41.213 42.059 0.067 0.000 0.899 263 L HN 0.370 nan 8.230 nan 0.000 0.433 264 A N -0.151 122.724 122.820 0.092 0.000 1.902 264 A HA -0.174 4.148 4.320 0.002 0.000 0.217 264 A C 2.328 179.981 177.584 0.114 0.000 1.181 264 A CA 1.379 53.466 52.037 0.083 0.000 0.623 264 A CB -0.261 18.773 19.000 0.056 0.000 0.818 264 A HN 0.179 nan 8.150 nan 0.000 0.443 265 K N -0.183 120.308 120.400 0.151 0.000 2.097 265 K HA 0.018 4.339 4.320 0.002 0.000 0.205 265 K C 1.849 178.636 176.600 0.311 0.000 1.050 265 K CA 0.935 57.337 56.287 0.191 0.000 0.938 265 K CB -0.616 31.951 32.500 0.110 0.000 0.718 265 K HN 0.557 nan 8.250 nan 0.000 0.442 266 L N 0.392 121.821 121.223 0.345 0.000 2.093 266 L HA -0.124 4.217 4.340 0.002 0.000 0.208 266 L C 2.538 179.505 176.870 0.163 0.000 1.085 266 L CA 1.099 56.101 54.840 0.270 0.000 0.755 266 L CB -0.262 41.936 42.059 0.230 0.000 0.904 266 L HN 0.132 nan 8.230 nan 0.000 0.435 267 R N 0.055 120.637 120.500 0.137 0.000 2.096 267 R HA -0.163 4.178 4.340 0.002 0.000 0.235 267 R C 2.070 178.424 176.300 0.091 0.000 1.127 267 R CA 1.296 57.456 56.100 0.099 0.000 0.968 267 R CB -0.254 30.095 30.300 0.081 0.000 0.861 267 R HN 0.467 nan 8.270 nan 0.000 0.440 268 E N 0.454 120.713 120.200 0.099 0.000 2.204 268 E HA -0.119 4.233 4.350 0.002 0.000 0.194 268 E C 1.656 178.306 176.600 0.083 0.000 0.989 268 E CA 0.989 57.437 56.400 0.080 0.000 0.824 268 E CB 0.016 29.761 29.700 0.074 0.000 0.756 268 E HN 0.330 nan 8.360 nan 0.000 0.477 269 A N 0.116 123.000 122.820 0.106 0.000 2.235 269 A HA 0.229 4.550 4.320 0.002 0.000 0.208 269 A C 1.712 179.336 177.584 0.066 0.000 1.172 269 A CA 0.884 52.973 52.037 0.087 0.000 0.786 269 A CB -0.182 18.876 19.000 0.097 0.000 0.804 269 A HN 0.344 nan 8.150 nan 0.000 0.479 270 G N -2.410 106.433 108.800 0.072 0.000 2.179 270 G HA2 0.149 4.110 3.960 0.002 0.000 0.220 270 G HA3 0.149 4.110 3.960 0.002 0.000 0.220 270 G C 0.373 175.323 174.900 0.083 0.000 0.990 270 G CA 0.096 45.237 45.100 0.069 0.000 0.646 270 G HN 1.500 nan 8.290 nan 0.000 0.517 271 A N 0.172 123.041 122.820 0.082 0.000 2.388 271 A HA 0.548 4.869 4.320 0.002 0.000 0.257 271 A C 0.104 177.747 177.584 0.098 0.000 1.095 271 A CA 0.555 52.641 52.037 0.082 0.000 0.791 271 A CB 0.565 19.608 19.000 0.072 0.000 1.029 271 A HN 0.437 nan 8.150 nan 0.000 0.489 272 D N 2.030 122.495 120.400 0.110 0.000 2.396 272 D HA 0.474 5.115 4.640 0.002 0.000 0.225 272 D C -0.617 175.742 176.300 0.099 0.000 1.121 272 D CA 0.084 54.163 54.000 0.132 0.000 0.853 272 D CB 0.072 41.014 40.800 0.236 0.000 1.043 272 D HN 0.354 nan 8.370 nan 0.000 0.500 273 I N 2.675 123.303 120.570 0.096 0.000 2.474 273 I HA 0.375 4.547 4.170 0.002 0.000 0.294 273 I C 0.327 176.500 176.117 0.093 0.000 1.005 273 I CA -0.786 60.571 61.300 0.094 0.000 1.113 273 I CB 1.927 39.975 38.000 0.081 0.000 1.289 273 I HN 0.230 nan 8.210 nan 0.000 0.436 274 E N 2.890 123.164 120.200 0.123 0.000 2.317 274 E HA 0.566 4.917 4.350 0.002 0.000 0.270 274 E C -1.193 175.394 176.600 -0.022 0.000 0.885 274 E CA -0.726 55.737 56.400 0.105 0.000 0.760 274 E CB 2.767 32.615 29.700 0.247 0.000 1.227 274 E HN 0.667 nan 8.360 nan 0.000 0.434 275 T N -1.128 113.256 114.554 -0.282 0.000 2.900 275 T HA 0.775 5.126 4.350 0.002 0.000 0.295 275 T C 0.082 174.133 174.700 -1.081 0.000 1.044 275 T CA -0.794 60.932 62.100 -0.623 0.000 0.995 275 T CB 1.817 70.488 68.868 -0.328 0.000 1.072 275 T HN 0.485 nan 8.240 nan 0.000 0.473 276 G N 0.242 107.967 108.800 -1.792 0.000 3.075 276 G HA2 0.486 4.447 3.960 0.002 0.000 0.253 276 G HA3 0.486 4.447 3.960 0.002 0.000 0.253 276 G C 0.408 174.853 174.900 -0.760 0.000 1.353 276 G CA -0.419 43.764 45.100 -1.529 0.000 1.051 276 G HN 0.885 nan 8.290 nan 0.000 0.553 277 E N -0.761 119.210 120.200 -0.383 0.000 2.077 277 E HA -0.147 4.204 4.350 0.002 0.000 0.193 277 E C 0.599 177.114 176.600 -0.142 0.000 0.989 277 E CA 1.846 58.142 56.400 -0.172 0.000 0.800 277 E CB 0.118 29.793 29.700 -0.042 0.000 0.746 277 E HN 0.440 nan 8.360 nan 0.000 0.452 278 D N -0.752 119.599 120.400 -0.082 0.000 2.819 278 D HA 0.080 4.721 4.640 0.002 0.000 0.326 278 D C -0.557 175.833 176.300 0.150 0.000 1.408 278 D CA -0.582 53.434 54.000 0.026 0.000 0.811 278 D CB -0.698 40.151 40.800 0.081 0.000 1.148 278 D HN 0.329 nan 8.370 nan 0.000 0.457 279 W N -0.319 120.981 121.300 -0.001 0.000 3.066 279 W HA 0.641 5.301 4.660 0.001 0.000 0.330 279 W C -2.136 174.389 176.519 0.009 0.000 1.253 279 W CA -1.283 56.062 57.345 0.001 0.000 1.187 279 W CB 0.389 29.846 29.460 -0.005 0.000 1.434 279 W HN -0.273 nan 8.180 nan 0.000 0.572 280 I N 2.939 123.739 120.570 0.384 0.000 2.569 280 I HA 0.314 4.485 4.170 0.002 0.000 0.290 280 I C -0.119 176.229 176.117 0.384 0.000 1.088 280 I CA -0.702 60.757 61.300 0.264 0.000 1.047 280 I CB 2.498 40.571 38.000 0.123 0.000 1.237 280 I HN 0.446 nan 8.210 nan 0.000 0.421 281 S N 6.758 122.697 115.700 0.400 0.000 2.532 281 S HA 0.864 5.336 4.470 0.002 0.000 0.301 281 S C -0.937 173.757 174.600 0.157 0.000 1.083 281 S CA -0.767 57.588 58.200 0.259 0.000 1.025 281 S CB 2.453 65.809 63.200 0.261 0.000 1.056 281 S HN 0.635 nan 8.310 nan 0.000 0.494 282 L N 1.823 123.101 121.223 0.091 0.000 2.436 282 L HA 0.685 5.027 4.340 0.002 0.000 0.268 282 L C -2.032 174.833 176.870 -0.007 0.000 0.974 282 L CA -0.295 54.578 54.840 0.055 0.000 0.826 282 L CB 1.992 44.088 42.059 0.062 0.000 1.291 282 L HN 0.827 nan 8.230 nan 0.000 0.406 283 D N 4.634 125.001 120.400 -0.055 0.000 2.696 283 D HA 0.330 4.971 4.640 0.002 0.000 0.251 283 D C 0.225 176.401 176.300 -0.206 0.000 1.188 283 D CA -0.440 53.436 54.000 -0.207 0.000 0.876 283 D CB 1.801 42.364 40.800 -0.395 0.000 1.334 283 D HN 0.452 nan 8.370 nan 0.000 0.540 284 M N 1.561 121.071 119.600 -0.150 0.000 2.509 284 M HA 0.047 4.529 4.480 0.002 0.000 0.250 284 M C 0.208 176.534 176.300 0.042 0.000 1.132 284 M CA 0.261 55.545 55.300 -0.027 0.000 1.080 284 M CB -0.674 31.923 32.600 -0.005 0.000 1.408 284 M HN 0.514 nan 8.290 nan 0.000 0.484 285 H N 0.125 119.206 119.070 0.017 0.000 2.791 285 H HA -0.154 4.403 4.556 0.002 0.000 0.302 285 H C 1.311 176.645 175.328 0.010 0.000 1.198 285 H CA 0.884 56.940 56.048 0.014 0.000 1.145 285 H CB -2.097 27.675 29.762 0.016 0.000 1.385 285 H HN 0.648 nan 8.280 nan 0.000 0.409 286 G N -0.306 108.529 108.800 0.058 0.000 2.168 286 G HA2 -0.351 3.610 3.960 0.002 0.000 0.263 286 G HA3 -0.351 3.610 3.960 0.002 0.000 0.263 286 G C 0.359 175.284 174.900 0.041 0.000 0.977 286 G CA 0.966 46.090 45.100 0.041 0.000 0.659 286 G HN 0.536 nan 8.290 nan 0.000 0.533 287 K N -0.039 120.394 120.400 0.056 0.000 2.098 287 K HA 0.522 4.843 4.320 0.002 0.000 0.261 287 K C 0.735 177.351 176.600 0.027 0.000 0.987 287 K CA -0.846 55.468 56.287 0.045 0.000 0.916 287 K CB 1.224 33.761 32.500 0.061 0.000 1.039 287 K HN 0.267 nan 8.250 nan 0.000 0.455 288 R N 2.656 123.168 120.500 0.020 0.000 2.594 288 R HA 0.140 4.482 4.340 0.002 0.000 0.272 288 R C -2.141 174.168 176.300 0.014 0.000 1.074 288 R CA -1.213 54.893 56.100 0.010 0.000 1.105 288 R CB 0.394 30.699 30.300 0.008 0.000 1.008 288 R HN 0.400 nan 8.270 nan 0.000 0.472 289 P HA 0.128 nan 4.420 nan 0.000 0.276 289 P C -1.298 176.014 177.300 0.019 0.000 1.252 289 P CA -0.255 62.852 63.100 0.012 0.000 0.802 289 P CB 0.748 32.444 31.700 -0.007 0.000 1.035 290 K N 0.378 120.796 120.400 0.030 0.000 2.130 290 K HA 0.543 4.864 4.320 0.002 0.000 0.268 290 K C 0.186 176.808 176.600 0.037 0.000 0.983 290 K CA -0.694 55.613 56.287 0.032 0.000 0.893 290 K CB 1.317 33.840 32.500 0.037 0.000 1.066 290 K HN 0.556 nan 8.250 nan 0.000 0.450 291 A N 1.884 124.723 122.820 0.031 0.000 2.483 291 A HA 0.346 4.667 4.320 0.002 0.000 0.238 291 A C 0.304 177.912 177.584 0.039 0.000 1.070 291 A CA -0.340 51.716 52.037 0.031 0.000 0.770 291 A CB 0.054 19.064 19.000 0.016 0.000 1.008 291 A HN 0.540 nan 8.150 nan 0.000 0.497 292 V N -0.799 119.145 119.914 0.050 0.000 3.126 292 V HA 0.860 4.981 4.120 0.002 0.000 0.314 292 V C -0.113 175.981 176.094 0.000 0.000 1.138 292 V CA -0.629 61.697 62.300 0.042 0.000 1.034 292 V CB 1.678 33.556 31.823 0.093 0.000 1.075 292 V HN 0.776 nan 8.190 nan 0.000 0.442 293 T N 1.830 116.365 114.554 -0.032 0.000 2.771 293 T HA 0.724 5.076 4.350 0.002 0.000 0.281 293 T C -0.580 174.037 174.700 -0.139 0.000 0.982 293 T CA -0.289 61.772 62.100 -0.066 0.000 0.978 293 T CB 1.270 70.110 68.868 -0.048 0.000 0.930 293 T HN 0.748 nan 8.240 nan 0.000 0.447 294 V N 3.873 123.671 119.914 -0.194 0.000 2.709 294 V HA 0.619 4.740 4.120 0.002 0.000 0.308 294 V C -0.196 175.742 176.094 -0.260 0.000 1.062 294 V CA -0.989 61.080 62.300 -0.384 0.000 0.901 294 V CB 2.130 33.563 31.823 -0.651 0.000 1.003 294 V HN 0.737 nan 8.190 nan 0.000 0.425 295 R N 2.522 122.880 120.500 -0.238 0.000 2.483 295 R HA 0.538 4.879 4.340 0.002 0.000 0.303 295 R C -0.078 176.203 176.300 -0.031 0.000 0.987 295 R CA -0.303 55.742 56.100 -0.091 0.000 0.881 295 R CB 1.752 32.025 30.300 -0.045 0.000 1.177 295 R HN 0.927 nan 8.270 nan 0.000 0.451 296 T N 1.039 115.621 114.554 0.047 0.000 2.898 296 T HA 0.680 5.032 4.350 0.002 0.000 0.301 296 T C 0.104 174.856 174.700 0.087 0.000 1.049 296 T CA -0.279 61.920 62.100 0.164 0.000 1.095 296 T CB 1.591 70.563 68.868 0.173 0.000 0.976 296 T HN 0.675 nan 8.240 nan 0.000 0.539 297 A N 2.556 125.427 122.820 0.084 0.000 2.586 297 A HA 0.743 5.065 4.320 0.002 0.000 0.290 297 A C -3.156 174.441 177.584 0.022 0.000 1.086 297 A CA -1.760 50.295 52.037 0.030 0.000 0.665 297 A CB 0.370 19.384 19.000 0.022 0.000 1.279 297 A HN 0.657 nan 8.150 nan 0.000 0.423 298 P HA 0.256 nan 4.420 nan 0.000 0.269 298 P C -0.375 176.946 177.300 0.035 0.000 1.209 298 P CA 0.363 63.474 63.100 0.019 0.000 0.776 298 P CB 0.159 31.862 31.700 0.006 0.000 0.876 299 H N 4.599 123.658 119.070 -0.020 0.000 3.038 299 H HA 0.003 4.560 4.556 0.002 0.000 0.338 299 H C -1.098 174.222 175.328 -0.015 0.000 1.041 299 H CA -0.578 55.457 56.048 -0.022 0.000 1.394 299 H CB 0.253 30.002 29.762 -0.022 0.000 1.357 299 H HN 0.338 nan 8.280 nan 0.000 0.600 300 P HA 0.111 nan 4.420 nan 0.000 0.255 300 P C -0.372 176.684 177.300 -0.408 0.000 1.357 300 P CA 0.217 62.731 63.100 -0.976 0.000 0.839 300 P CB -0.090 31.200 31.700 -0.683 0.000 1.356 301 A N 0.437 123.142 122.820 -0.192 0.000 2.251 301 A HA 0.291 4.613 4.320 0.002 0.000 0.278 301 A C -0.206 177.369 177.584 -0.015 0.000 1.206 301 A CA -0.561 51.439 52.037 -0.062 0.000 0.822 301 A CB -0.504 18.491 19.000 -0.009 0.000 1.187 301 A HN 0.150 nan 8.150 nan 0.000 0.504 302 F N 1.666 121.565 119.950 -0.085 0.000 2.578 302 F HA 0.307 4.836 4.527 0.002 0.000 0.381 302 F C -1.733 174.035 175.800 -0.053 0.000 1.069 302 F CA -1.722 56.219 58.000 -0.098 0.000 1.231 302 F CB 0.568 39.477 39.000 -0.152 0.000 1.086 302 F HN 0.228 nan 8.300 nan 0.000 0.564 303 P HA 0.012 nan 4.420 nan 0.000 0.281 303 P C 0.329 177.609 177.300 -0.034 0.000 1.252 303 P CA -0.121 62.865 63.100 -0.189 0.000 0.778 303 P CB 1.522 33.094 31.700 -0.214 0.000 0.895 304 T N 1.372 115.985 114.554 0.098 0.000 2.849 304 T HA -0.146 4.205 4.350 0.002 0.000 0.270 304 T C 0.990 175.769 174.700 0.133 0.000 1.066 304 T CA 1.638 63.840 62.100 0.169 0.000 1.130 304 T CB -0.685 68.310 68.868 0.213 0.000 0.864 304 T HN 0.287 nan 8.240 nan 0.000 0.481 305 D N 0.348 120.794 120.400 0.075 0.000 2.378 305 D HA 0.036 4.677 4.640 0.002 0.000 0.222 305 D C 1.364 177.688 176.300 0.041 0.000 0.980 305 D CA 0.533 54.559 54.000 0.045 0.000 0.907 305 D CB 0.032 40.845 40.800 0.022 0.000 0.899 305 D HN 0.406 nan 8.370 nan 0.000 0.527 306 M N -0.246 119.380 119.600 0.043 0.000 2.333 306 M HA 0.055 4.536 4.480 0.002 0.000 0.257 306 M C 1.665 178.203 176.300 0.397 0.000 1.078 306 M CA 0.121 55.511 55.300 0.150 0.000 1.005 306 M CB 0.303 32.858 32.600 -0.075 0.000 1.444 306 M HN -0.010 nan 8.290 nan 0.000 0.496 307 Q N 1.057 121.056 119.800 0.331 0.000 2.050 307 Q HA -0.123 4.218 4.340 0.002 0.000 0.202 307 Q C 1.741 177.843 176.000 0.171 0.000 0.980 307 Q CA 2.161 58.154 55.803 0.317 0.000 0.840 307 Q CB 0.075 28.931 28.738 0.197 0.000 0.898 307 Q HN 0.461 nan 8.270 nan 0.000 0.424 308 A N 0.654 123.423 122.820 -0.084 0.000 1.933 308 A HA -0.223 4.098 4.320 0.002 0.000 0.218 308 A C 2.020 179.522 177.584 -0.137 0.000 1.175 308 A CA 1.622 53.364 52.037 -0.492 0.000 0.628 308 A CB -0.499 18.084 19.000 -0.696 0.000 0.814 308 A HN 0.546 nan 8.150 nan 0.000 0.444 309 Q N -1.715 118.098 119.800 0.021 0.000 2.119 309 Q HA -0.100 4.241 4.340 0.002 0.000 0.201 309 Q C 1.638 177.663 176.000 0.043 0.000 0.972 309 Q CA 1.528 57.350 55.803 0.031 0.000 0.847 309 Q CB -0.243 28.528 28.738 0.055 0.000 0.903 309 Q HN 0.707 nan 8.270 nan 0.000 0.433 310 F N -0.005 120.010 119.950 0.107 0.000 2.456 310 F HA -0.077 4.451 4.527 0.002 0.000 0.298 310 F C 2.286 178.134 175.800 0.080 0.000 1.104 310 F CA 0.958 59.023 58.000 0.110 0.000 1.435 310 F CB -0.142 38.947 39.000 0.148 0.000 1.078 310 F HN -0.006 nan 8.300 nan 0.000 0.546 311 T N 0.628 115.339 114.554 0.262 0.000 2.708 311 T HA -0.199 4.152 4.350 0.002 0.000 0.266 311 T C 2.043 176.835 174.700 0.154 0.000 1.037 311 T CA 1.378 63.626 62.100 0.247 0.000 1.146 311 T CB -0.552 68.584 68.868 0.446 0.000 0.865 311 T HN 0.158 nan 8.240 nan 0.000 0.435 312 L N 1.307 122.598 121.223 0.113 0.000 2.042 312 L HA 0.036 4.377 4.340 0.002 0.000 0.210 312 L C 2.209 179.078 176.870 -0.002 0.000 1.076 312 L CA 1.526 56.396 54.840 0.050 0.000 0.749 312 L CB -0.889 41.176 42.059 0.010 0.000 0.893 312 L HN 0.272 nan 8.230 nan 0.000 0.432 313 L N -0.418 120.774 121.223 -0.051 0.000 2.012 313 L HA -0.260 4.081 4.340 0.002 0.000 0.210 313 L C 2.242 179.097 176.870 -0.025 0.000 1.073 313 L CA 1.833 56.617 54.840 -0.093 0.000 0.748 313 L CB -0.558 41.354 42.059 -0.245 0.000 0.891 313 L HN 0.388 nan 8.230 nan 0.000 0.431 314 N N -0.018 118.695 118.700 0.022 0.000 2.166 314 N HA -0.146 4.596 4.740 0.002 0.000 0.186 314 N C 1.798 177.315 175.510 0.012 0.000 1.019 314 N CA 1.332 54.398 53.050 0.027 0.000 0.856 314 N CB -0.357 38.154 38.487 0.041 0.000 0.993 314 N HN 0.378 nan 8.380 nan 0.000 0.426 315 L N 0.402 121.636 121.223 0.018 0.000 2.456 315 L HA -0.039 4.303 4.340 0.002 0.000 0.224 315 L C 1.391 178.254 176.870 -0.012 0.000 1.148 315 L CA 0.527 55.372 54.840 0.009 0.000 0.825 315 L CB -0.041 42.033 42.059 0.026 0.000 0.937 315 L HN 0.085 nan 8.230 nan 0.000 0.450 316 V N -5.043 114.862 119.914 -0.014 0.000 3.253 316 V HA 0.513 4.634 4.120 0.002 0.000 0.320 316 V C 0.810 176.895 176.094 -0.015 0.000 1.442 316 V CA -0.206 62.080 62.300 -0.023 0.000 1.097 316 V CB -0.255 31.552 31.823 -0.028 0.000 1.008 316 V HN 0.095 nan 8.190 nan 0.000 0.463 317 A N 0.595 123.412 122.820 -0.006 0.000 2.246 317 A HA 0.670 4.992 4.320 0.002 0.000 0.291 317 A C 0.107 177.697 177.584 0.011 0.000 1.103 317 A CA -0.570 51.469 52.037 0.003 0.000 0.844 317 A CB 0.329 19.334 19.000 0.010 0.000 1.136 317 A HN 0.571 nan 8.150 nan 0.000 0.500 318 E N -0.077 120.133 120.200 0.017 0.000 2.130 318 E HA 0.477 4.828 4.350 0.002 0.000 0.284 318 E C 0.319 176.936 176.600 0.029 0.000 1.018 318 E CA 0.541 56.954 56.400 0.023 0.000 0.817 318 E CB 0.877 30.590 29.700 0.022 0.000 1.078 318 E HN 1.259 nan 8.360 nan 0.000 0.396 319 G N 2.374 111.198 108.800 0.039 0.000 2.498 319 G HA2 -0.161 3.801 3.960 0.002 0.000 0.651 319 G HA3 -0.161 3.801 3.960 0.002 0.000 0.651 319 G C -0.583 174.344 174.900 0.045 0.000 1.284 319 G CA -1.013 44.113 45.100 0.045 0.000 0.950 319 G HN 0.397 nan 8.290 nan 0.000 0.511 320 T N 0.614 115.191 114.554 0.038 0.000 2.794 320 T HA 0.728 5.079 4.350 0.002 0.000 0.280 320 T C 0.584 175.259 174.700 -0.042 0.000 0.987 320 T CA 0.492 62.585 62.100 -0.012 0.000 0.993 320 T CB 1.516 70.407 68.868 0.038 0.000 0.939 320 T HN 1.660 nan 8.240 nan 0.000 0.449 321 G N 1.098 109.847 108.800 -0.085 0.000 2.612 321 G HA2 0.643 4.604 3.960 0.002 0.000 0.298 321 G HA3 0.643 4.604 3.960 0.002 0.000 0.298 321 G C -1.525 173.325 174.900 -0.083 0.000 1.336 321 G CA -0.523 44.544 45.100 -0.056 0.000 0.953 321 G HN 0.670 nan 8.290 nan 0.000 0.482 322 V N 2.325 122.202 119.914 -0.061 0.000 2.540 322 V HA 0.474 4.596 4.120 0.002 0.000 0.302 322 V C -0.557 175.511 176.094 -0.042 0.000 1.035 322 V CA -0.835 61.426 62.300 -0.065 0.000 0.873 322 V CB 1.717 33.504 31.823 -0.061 0.000 0.992 322 V HN 0.575 nan 8.190 nan 0.000 0.428 323 I N 3.432 123.993 120.570 -0.014 0.000 2.362 323 I HA 0.428 4.599 4.170 0.002 0.000 0.289 323 I C 0.152 176.327 176.117 0.097 0.000 0.994 323 I CA -0.028 61.297 61.300 0.042 0.000 1.158 323 I CB 1.671 39.770 38.000 0.164 0.000 1.315 323 I HN 0.538 nan 8.210 nan 0.000 0.451 324 T N 5.066 119.667 114.554 0.078 0.000 2.779 324 T HA 0.291 4.642 4.350 0.002 0.000 0.280 324 T C -0.126 174.676 174.700 0.170 0.000 0.987 324 T CA -0.483 61.693 62.100 0.126 0.000 0.966 324 T CB 1.663 70.559 68.868 0.047 0.000 0.933 324 T HN 0.423 nan 8.240 nan 0.000 0.442 325 E N 1.963 122.330 120.200 0.278 0.000 2.113 325 E HA 0.372 4.723 4.350 0.002 0.000 0.273 325 E C 0.882 177.550 176.600 0.113 0.000 0.924 325 E CA -0.588 55.913 56.400 0.169 0.000 0.764 325 E CB 0.778 30.515 29.700 0.062 0.000 1.104 325 E HN 0.649 nan 8.360 nan 0.000 0.406 326 T N 2.185 116.773 114.554 0.055 0.000 3.054 326 T HA 0.179 4.531 4.350 0.002 0.000 0.255 326 T C 1.151 175.823 174.700 -0.047 0.000 1.035 326 T CA -0.090 62.020 62.100 0.017 0.000 0.941 326 T CB -0.002 68.871 68.868 0.009 0.000 1.026 326 T HN 0.403 nan 8.240 nan 0.000 0.533 327 I N -0.200 120.312 120.570 -0.096 0.000 2.729 327 I HA 0.385 4.556 4.170 0.002 0.000 0.256 327 I C 0.130 175.957 176.117 -0.482 0.000 1.115 327 I CA 0.186 61.296 61.300 -0.317 0.000 1.446 327 I CB -0.548 37.211 38.000 -0.401 0.000 1.176 327 I HN 0.189 nan 8.210 nan 0.000 0.446 328 F N 1.156 121.095 119.950 -0.019 0.000 2.492 328 F HA 0.359 4.887 4.527 0.002 0.000 0.327 328 F C 1.611 177.397 175.800 -0.024 0.000 1.079 328 F CA -0.709 57.274 58.000 -0.030 0.000 0.967 328 F CB 1.145 40.110 39.000 -0.059 0.000 1.169 328 F HN -0.114 nan 8.300 nan 0.000 0.472 329 E N 0.857 121.176 120.200 0.198 0.000 2.371 329 E HA 0.023 4.374 4.350 0.002 0.000 0.194 329 E C -0.217 176.466 176.600 0.139 0.000 1.012 329 E CA 0.639 57.122 56.400 0.139 0.000 0.860 329 E CB 0.118 29.885 29.700 0.111 0.000 0.811 329 E HN 0.509 nan 8.360 nan 0.000 0.502 330 N N 0.654 119.418 118.700 0.107 0.000 2.646 330 N HA 0.089 4.830 4.740 0.002 0.000 0.296 330 N C -0.324 175.179 175.510 -0.011 0.000 1.886 330 N CA -0.030 53.068 53.050 0.080 0.000 0.855 330 N CB 0.973 39.497 38.487 0.061 0.000 1.336 330 N HN -0.073 nan 8.380 nan 0.000 0.496 331 R N 0.641 121.047 120.500 -0.157 0.000 3.130 331 R HA 0.298 4.639 4.340 0.002 0.000 0.348 331 R C -0.631 175.446 176.300 -0.371 0.000 1.241 331 R CA -0.181 55.769 56.100 -0.250 0.000 1.141 331 R CB -0.191 29.963 30.300 -0.244 0.000 1.453 331 R HN -0.025 nan 8.270 nan 0.000 0.590 332 F N -0.304 119.701 119.950 0.092 0.000 2.791 332 F HA 0.184 4.713 4.527 0.002 0.000 0.316 332 F C 1.109 176.807 175.800 -0.171 0.000 1.134 332 F CA -0.439 57.530 58.000 -0.051 0.000 1.222 332 F CB 0.770 39.724 39.000 -0.076 0.000 1.034 332 F HN 0.151 nan 8.300 nan 0.000 0.516 333 M N 0.148 119.813 119.600 0.108 0.000 2.446 333 M HA -0.128 4.353 4.480 0.002 0.000 0.263 333 M C 2.534 178.865 176.300 0.051 0.000 1.066 333 M CA 1.333 56.668 55.300 0.058 0.000 1.087 333 M CB -0.958 31.668 32.600 0.043 0.000 1.406 333 M HN 0.281 nan 8.290 nan 0.000 0.459 334 H N -2.478 116.631 119.070 0.065 0.000 2.495 334 H HA 0.075 4.633 4.556 0.002 0.000 0.287 334 H C 1.890 177.261 175.328 0.073 0.000 1.033 334 H CA 1.204 57.284 56.048 0.055 0.000 1.307 334 H CB -1.201 28.594 29.762 0.055 0.000 1.401 334 H HN 0.236 nan 8.280 nan 0.000 0.555 335 V N 2.288 121.992 119.914 -0.349 0.000 2.295 335 V HA -0.142 3.979 4.120 0.002 0.000 0.246 335 V C -0.304 175.756 176.094 -0.056 0.000 1.049 335 V CA 1.917 64.100 62.300 -0.194 0.000 1.024 335 V CB -1.347 30.339 31.823 -0.228 0.000 0.648 335 V HN 0.399 nan 8.190 nan 0.000 0.447 336 P HA -0.115 nan 4.420 nan 0.000 0.216 336 P C 1.588 178.895 177.300 0.011 0.000 1.150 336 P CA 1.162 64.258 63.100 -0.006 0.000 0.837 336 P CB -0.018 31.681 31.700 -0.001 0.000 0.786 337 E N -0.401 119.811 120.200 0.020 0.000 2.072 337 E HA -0.095 4.256 4.350 0.002 0.000 0.191 337 E C 2.115 178.737 176.600 0.037 0.000 0.985 337 E CA 0.980 57.399 56.400 0.033 0.000 0.801 337 E CB -0.878 28.849 29.700 0.045 0.000 0.750 337 E HN 0.324 nan 8.360 nan 0.000 0.452 338 L N 0.409 121.658 121.223 0.043 0.000 2.141 338 L HA -0.075 4.266 4.340 0.002 0.000 0.209 338 L C 2.494 179.385 176.870 0.036 0.000 1.094 338 L CA 0.551 55.417 54.840 0.044 0.000 0.763 338 L CB -0.296 41.801 42.059 0.064 0.000 0.908 338 L HN 0.069 nan 8.230 nan 0.000 0.437 339 I N -0.373 120.218 120.570 0.035 0.000 2.286 339 I HA -0.265 3.906 4.170 0.002 0.000 0.248 339 I C 2.540 178.684 176.117 0.045 0.000 1.115 339 I CA 1.193 62.522 61.300 0.049 0.000 1.392 339 I CB -0.222 37.802 38.000 0.040 0.000 1.065 339 I HN 0.203 nan 8.210 nan 0.000 0.418 340 R N 0.115 120.635 120.500 0.033 0.000 2.235 340 R HA -0.010 4.332 4.340 0.002 0.000 0.213 340 R C 1.760 178.077 176.300 0.028 0.000 1.059 340 R CA 0.876 56.994 56.100 0.029 0.000 0.997 340 R CB -0.065 30.250 30.300 0.025 0.000 0.884 340 R HN 0.372 nan 8.270 nan 0.000 0.462 341 M N -0.791 118.824 119.600 0.026 0.000 2.431 341 M HA 0.170 4.651 4.480 0.002 0.000 0.237 341 M C 0.592 176.898 176.300 0.010 0.000 1.130 341 M CA 0.330 55.641 55.300 0.018 0.000 1.002 341 M CB 1.297 33.906 32.600 0.016 0.000 1.524 341 M HN 0.396 nan 8.290 nan 0.000 0.482 342 G N 0.549 109.362 108.800 0.022 0.000 2.159 342 G HA2 -0.169 3.792 3.960 0.002 0.000 0.227 342 G HA3 -0.169 3.792 3.960 0.002 0.000 0.227 342 G C 0.155 175.037 174.900 -0.029 0.000 0.986 342 G CA -0.047 45.061 45.100 0.013 0.000 0.651 342 G HN 0.638 nan 8.290 nan 0.000 0.523 343 A N -0.013 122.810 122.820 0.006 0.000 2.332 343 A HA 0.677 4.998 4.320 0.002 0.000 0.258 343 A C 0.032 177.709 177.584 0.155 0.000 1.087 343 A CA 0.009 52.042 52.037 -0.007 0.000 0.802 343 A CB 0.290 19.305 19.000 0.025 0.000 1.042 343 A HN 0.620 nan 8.150 nan 0.000 0.489 344 H N 0.167 119.271 119.070 0.056 0.000 2.685 344 H HA 0.563 5.120 4.556 0.002 0.000 0.307 344 H C -0.066 175.339 175.328 0.129 0.000 1.017 344 H CA -0.026 56.076 56.048 0.090 0.000 1.237 344 H CB 1.272 31.099 29.762 0.109 0.000 1.409 344 H HN 0.885 nan 8.280 nan 0.000 0.488 345 A N 3.309 126.246 122.820 0.196 0.000 2.572 345 A HA 0.556 4.877 4.320 0.002 0.000 0.295 345 A C -1.136 176.478 177.584 0.050 0.000 1.072 345 A CA -0.916 51.176 52.037 0.092 0.000 0.691 345 A CB 1.856 20.862 19.000 0.009 0.000 1.291 345 A HN 0.642 nan 8.150 nan 0.000 0.404 346 E N 0.985 121.189 120.200 0.007 0.000 2.234 346 E HA 0.536 4.887 4.350 0.002 0.000 0.266 346 E C -0.918 175.619 176.600 -0.104 0.000 0.877 346 E CA -0.458 55.929 56.400 -0.022 0.000 0.758 346 E CB 1.986 31.700 29.700 0.024 0.000 1.170 346 E HN 0.486 nan 8.360 nan 0.000 0.415 347 I N 2.619 123.115 120.570 -0.123 0.000 2.325 347 I HA 0.201 4.372 4.170 0.002 0.000 0.291 347 I C -0.173 175.862 176.117 -0.136 0.000 1.019 347 I CA -0.109 61.072 61.300 -0.198 0.000 1.302 347 I CB 0.827 38.719 38.000 -0.180 0.000 1.401 347 I HN 0.562 nan 8.210 nan 0.000 0.485 348 E N 4.781 124.889 120.200 -0.152 0.000 2.437 348 E HA 0.315 4.667 4.350 0.002 0.000 0.238 348 E C 0.197 176.752 176.600 -0.076 0.000 0.969 348 E CA -0.133 56.214 56.400 -0.087 0.000 0.759 348 E CB 1.419 31.080 29.700 -0.066 0.000 1.283 348 E HN 0.746 nan 8.360 nan 0.000 0.416 349 S N 3.165 118.839 115.700 -0.044 0.000 4.064 349 S HA -0.335 4.136 4.470 0.002 0.000 0.625 349 S C 0.548 175.161 174.600 0.022 0.000 2.010 349 S CA 1.679 59.879 58.200 0.001 0.000 4.186 349 S CB -0.986 62.221 63.200 0.011 0.000 0.211 349 S HN 0.790 nan 8.310 nan 0.000 0.605 350 N N 1.704 120.451 118.700 0.079 0.000 2.362 350 N HA 0.239 4.980 4.740 0.002 0.000 0.211 350 N C -0.328 175.289 175.510 0.179 0.000 1.170 350 N CA 0.563 53.748 53.050 0.225 0.000 0.828 350 N CB 0.217 38.828 38.487 0.206 0.000 1.034 350 N HN 0.706 nan 8.380 nan 0.000 0.475 351 T N -3.286 111.217 114.554 -0.086 0.000 2.906 351 T HA 0.582 4.933 4.350 0.002 0.000 0.295 351 T C -0.576 173.867 174.700 -0.428 0.000 1.061 351 T CA -0.735 61.269 62.100 -0.160 0.000 1.000 351 T CB 2.202 71.024 68.868 -0.076 0.000 1.103 351 T HN -0.305 nan 8.240 nan 0.000 0.486 352 V N 2.605 122.289 119.914 -0.384 0.000 2.483 352 V HA 0.459 4.580 4.120 0.002 0.000 0.297 352 V C -0.330 175.647 176.094 -0.195 0.000 1.027 352 V CA -0.912 61.165 62.300 -0.372 0.000 0.855 352 V CB 1.495 33.064 31.823 -0.422 0.000 0.995 352 V HN 0.886 nan 8.190 nan 0.000 0.424 353 I N 4.129 124.591 120.570 -0.180 0.000 2.312 353 I HA 0.371 4.542 4.170 0.002 0.000 0.291 353 I C -0.229 175.707 176.117 -0.303 0.000 1.031 353 I CA -0.033 61.142 61.300 -0.208 0.000 1.293 353 I CB 0.845 38.753 38.000 -0.153 0.000 1.403 353 I HN 0.514 nan 8.210 nan 0.000 0.484 354 C N 4.986 124.087 119.300 -0.332 0.000 2.329 354 C HA 0.446 4.908 4.460 0.002 0.000 0.329 354 C C -0.055 174.679 174.990 -0.427 0.000 1.275 354 C CA -0.766 58.089 59.018 -0.272 0.000 1.726 354 C CB -0.046 27.635 27.740 -0.098 0.000 2.291 354 C HN 0.657 nan 8.230 nan 0.000 0.514 355 H N 0.474 119.576 119.070 0.053 0.000 2.718 355 H HA 0.461 5.019 4.556 0.002 0.000 0.295 355 H C 0.740 176.095 175.328 0.046 0.000 1.051 355 H CA 0.139 56.224 56.048 0.063 0.000 1.260 355 H CB 0.781 30.605 29.762 0.102 0.000 1.403 355 H HN 0.953 nan 8.280 nan 0.000 0.488 356 G N 2.035 110.885 108.800 0.084 0.000 2.353 356 G HA2 0.309 4.270 3.960 0.002 0.000 0.239 356 G HA3 0.309 4.270 3.960 0.002 0.000 0.239 356 G C 0.151 175.052 174.900 0.002 0.000 1.295 356 G CA -0.097 45.021 45.100 0.029 0.000 0.884 356 G HN 0.534 nan 8.290 nan 0.000 0.537 357 V N 0.198 120.075 119.914 -0.062 0.000 2.919 357 V HA 0.572 4.694 4.120 0.002 0.000 0.316 357 V C 1.056 177.113 176.094 -0.063 0.000 1.077 357 V CA -0.518 61.718 62.300 -0.108 0.000 0.977 357 V CB 1.990 33.657 31.823 -0.260 0.000 1.039 357 V HN 0.854 nan 8.190 nan 0.000 0.441 358 E N 1.872 122.042 120.200 -0.050 0.000 2.072 358 E HA -0.031 4.320 4.350 0.002 0.000 0.190 358 E C 0.545 177.126 176.600 -0.033 0.000 0.982 358 E CA 1.257 57.639 56.400 -0.030 0.000 0.803 358 E CB 0.219 29.908 29.700 -0.018 0.000 0.755 358 E HN 0.824 nan 8.360 nan 0.000 0.453 359 K N -0.201 120.174 120.400 -0.042 0.000 2.502 359 K HA 0.402 4.723 4.320 0.002 0.000 0.257 359 K C -1.020 175.555 176.600 -0.043 0.000 0.938 359 K CA -0.778 55.488 56.287 -0.035 0.000 0.819 359 K CB 1.617 34.103 32.500 -0.023 0.000 1.333 359 K HN -0.050 nan 8.250 nan 0.000 0.434 360 L N 0.999 122.203 121.223 -0.033 0.000 2.365 360 L HA 0.489 4.830 4.340 0.002 0.000 0.267 360 L C -0.184 176.677 176.870 -0.015 0.000 1.033 360 L CA -1.066 53.757 54.840 -0.028 0.000 0.802 360 L CB 2.008 44.055 42.059 -0.020 0.000 1.267 360 L HN 0.728 nan 8.230 nan 0.000 0.457 361 S N -0.619 115.076 115.700 -0.007 0.000 2.513 361 S HA 0.532 5.003 4.470 0.002 0.000 0.299 361 S C 0.022 174.625 174.600 0.005 0.000 1.087 361 S CA -0.681 57.518 58.200 -0.000 0.000 1.012 361 S CB 1.817 65.019 63.200 0.004 0.000 1.044 361 S HN 0.771 nan 8.310 nan 0.000 0.485 362 G N 1.104 109.907 108.800 0.006 0.000 2.491 362 G HA2 0.515 4.476 3.960 0.002 0.000 0.238 362 G HA3 0.515 4.476 3.960 0.002 0.000 0.238 362 G C -0.262 174.646 174.900 0.014 0.000 1.277 362 G CA 0.146 45.252 45.100 0.010 0.000 0.851 362 G HN 0.995 nan 8.290 nan 0.000 0.573 363 A N 1.472 124.302 122.820 0.018 0.000 2.599 363 A HA 0.680 5.002 4.320 0.002 0.000 0.290 363 A C -0.579 177.019 177.584 0.024 0.000 1.101 363 A CA -0.722 51.327 52.037 0.020 0.000 0.674 363 A CB 1.030 20.042 19.000 0.020 0.000 1.277 363 A HN 0.622 nan 8.150 nan 0.000 0.419 364 Q N 0.489 120.303 119.800 0.024 0.000 2.314 364 Q HA 0.505 4.846 4.340 0.002 0.000 0.257 364 Q C -0.341 175.675 176.000 0.026 0.000 0.975 364 Q CA -0.421 55.398 55.803 0.026 0.000 0.933 364 Q CB 1.342 30.094 28.738 0.024 0.000 1.195 364 Q HN 0.868 nan 8.270 nan 0.000 0.426 365 V N -0.042 119.889 119.914 0.030 0.000 3.141 365 V HA 0.814 4.936 4.120 0.002 0.000 0.312 365 V C -0.729 175.382 176.094 0.028 0.000 1.157 365 V CA -1.042 61.276 62.300 0.029 0.000 1.041 365 V CB 2.597 34.439 31.823 0.032 0.000 1.071 365 V HN 0.753 nan 8.190 nan 0.000 0.441 366 M N 1.820 121.434 119.600 0.024 0.000 2.426 366 M HA 0.809 5.290 4.480 0.002 0.000 0.289 366 M C -1.822 174.480 176.300 0.004 0.000 1.168 366 M CA -0.071 55.240 55.300 0.017 0.000 0.933 366 M CB 1.728 34.342 32.600 0.024 0.000 1.750 366 M HN 1.580 nan 8.290 nan 0.000 0.494 367 A N 2.064 124.869 122.820 -0.025 0.000 2.486 367 A HA 0.672 4.993 4.320 0.002 0.000 0.300 367 A C 0.398 177.864 177.584 -0.197 0.000 1.048 367 A CA 0.150 52.147 52.037 -0.066 0.000 0.696 367 A CB 1.181 20.162 19.000 -0.032 0.000 1.278 367 A HN 0.952 nan 8.150 nan 0.000 0.405 368 T N -1.469 112.916 114.554 -0.281 0.000 3.054 368 T HA 0.078 4.430 4.350 0.002 0.000 0.259 368 T C 0.439 174.718 174.700 -0.701 0.000 1.092 368 T CA 1.166 62.872 62.100 -0.657 0.000 1.121 368 T CB -0.423 68.216 68.868 -0.380 0.000 0.912 368 T HN 0.663 nan 8.240 nan 0.000 0.489 369 D N 0.692 120.886 120.400 -0.342 0.000 2.351 369 D HA 0.224 4.865 4.640 0.002 0.000 0.251 369 D C 1.239 177.431 176.300 -0.180 0.000 1.137 369 D CA -0.557 53.296 54.000 -0.244 0.000 0.879 369 D CB 0.988 41.686 40.800 -0.171 0.000 1.181 369 D HN 0.025 nan 8.370 nan 0.000 0.448 370 L N 4.738 125.898 121.223 -0.105 0.000 2.021 370 L HA -0.214 4.128 4.340 0.002 0.000 0.215 370 L C 1.869 178.779 176.870 0.066 0.000 1.074 370 L CA 1.769 56.623 54.840 0.023 0.000 0.760 370 L CB -0.346 41.756 42.059 0.072 0.000 0.889 370 L HN 0.456 nan 8.230 nan 0.000 0.433 371 R N 0.084 120.600 120.500 0.027 0.000 2.090 371 R HA 0.094 4.435 4.340 0.002 0.000 0.228 371 R C 2.260 178.526 176.300 -0.056 0.000 1.110 371 R CA 1.256 57.372 56.100 0.026 0.000 0.973 371 R CB -1.510 28.790 30.300 0.001 0.000 0.869 371 R HN 0.556 nan 8.270 nan 0.000 0.440 372 A N 0.563 123.330 122.820 -0.088 0.000 1.898 372 A HA -0.141 4.180 4.320 0.002 0.000 0.216 372 A C 2.423 179.981 177.584 -0.044 0.000 1.181 372 A CA 1.885 53.871 52.037 -0.085 0.000 0.620 372 A CB -0.639 18.350 19.000 -0.019 0.000 0.819 372 A HN 0.323 nan 8.150 nan 0.000 0.442 373 S N -0.406 115.263 115.700 -0.051 0.000 2.356 373 S HA -0.051 4.420 4.470 0.002 0.000 0.223 373 S C 2.198 176.771 174.600 -0.045 0.000 1.032 373 S CA 1.580 59.759 58.200 -0.034 0.000 1.005 373 S CB -0.481 62.698 63.200 -0.034 0.000 0.867 373 S HN 0.813 nan 8.310 nan 0.000 0.449 374 A N 1.135 123.900 122.820 -0.091 0.000 1.933 374 A HA -0.070 4.251 4.320 0.002 0.000 0.218 374 A C 2.411 179.894 177.584 -0.169 0.000 1.175 374 A CA 2.198 54.105 52.037 -0.215 0.000 0.628 374 A CB -1.140 17.615 19.000 -0.409 0.000 0.814 374 A HN 0.801 nan 8.150 nan 0.000 0.444 375 S N -0.124 115.510 115.700 -0.111 0.000 2.402 375 S HA -0.058 4.413 4.470 0.002 0.000 0.229 375 S C 1.854 176.422 174.600 -0.052 0.000 1.021 375 S CA 1.316 59.463 58.200 -0.089 0.000 0.974 375 S CB -0.643 62.507 63.200 -0.084 0.000 0.800 375 S HN 0.462 nan 8.310 nan 0.000 0.484 376 L N 0.941 122.149 121.223 -0.026 0.000 2.093 376 L HA -0.007 4.335 4.340 0.002 0.000 0.208 376 L C 2.681 179.544 176.870 -0.012 0.000 1.085 376 L CA 0.762 55.602 54.840 0.001 0.000 0.755 376 L CB -0.593 41.479 42.059 0.022 0.000 0.904 376 L HN 0.249 nan 8.230 nan 0.000 0.435 377 V N 0.161 120.056 119.914 -0.032 0.000 2.343 377 V HA -0.278 3.843 4.120 0.002 0.000 0.247 377 V C 2.399 178.441 176.094 -0.088 0.000 1.051 377 V CA 1.530 63.800 62.300 -0.050 0.000 1.036 377 V CB -0.337 31.433 31.823 -0.088 0.000 0.654 377 V HN 0.348 nan 8.190 nan 0.000 0.451 378 L N 0.060 121.216 121.223 -0.112 0.000 2.046 378 L HA -0.161 4.180 4.340 0.002 0.000 0.208 378 L C 2.752 179.582 176.870 -0.067 0.000 1.077 378 L CA 1.578 56.354 54.840 -0.107 0.000 0.747 378 L CB -0.855 41.127 42.059 -0.129 0.000 0.896 378 L HN 0.379 nan 8.230 nan 0.000 0.432 379 A N 0.438 123.229 122.820 -0.047 0.000 1.933 379 A HA -0.133 4.188 4.320 0.002 0.000 0.218 379 A C 2.399 179.969 177.584 -0.023 0.000 1.175 379 A CA 1.712 53.733 52.037 -0.026 0.000 0.628 379 A CB -1.180 17.817 19.000 -0.006 0.000 0.814 379 A HN 0.449 nan 8.150 nan 0.000 0.444 380 G N -0.997 107.790 108.800 -0.022 0.000 2.432 380 G HA2 -0.248 3.714 3.960 0.002 0.000 0.219 380 G HA3 -0.248 3.714 3.960 0.002 0.000 0.219 380 G C 1.509 176.394 174.900 -0.026 0.000 1.135 380 G CA 1.280 46.370 45.100 -0.016 0.000 0.767 380 G HN 0.531 nan 8.290 nan 0.000 0.550 381 C N 0.662 119.937 119.300 -0.041 0.000 2.422 381 C HA 0.041 4.502 4.460 0.002 0.000 0.279 381 C C 2.589 177.561 174.990 -0.031 0.000 1.305 381 C CA 0.884 59.877 59.018 -0.041 0.000 1.757 381 C CB -0.909 26.800 27.740 -0.052 0.000 1.962 381 C HN 0.670 nan 8.230 nan 0.000 0.499 382 I N -1.298 119.254 120.570 -0.029 0.000 4.057 382 I HA 0.394 4.565 4.170 0.002 0.000 0.334 382 I C 0.971 177.076 176.117 -0.019 0.000 1.308 382 I CA -0.120 61.165 61.300 -0.024 0.000 1.125 382 I CB -0.341 37.642 38.000 -0.028 0.000 1.034 382 I HN 0.039 nan 8.210 nan 0.000 0.401 383 A N 1.812 124.622 122.820 -0.017 0.000 2.351 383 A HA 0.352 4.673 4.320 0.002 0.000 0.257 383 A C 0.048 177.627 177.584 -0.009 0.000 1.087 383 A CA -0.290 51.739 52.037 -0.012 0.000 0.798 383 A CB 0.148 19.143 19.000 -0.008 0.000 1.033 383 A HN 0.451 nan 8.150 nan 0.000 0.488 384 E N 0.622 120.817 120.200 -0.007 0.000 2.290 384 E HA 0.441 4.792 4.350 0.002 0.000 0.277 384 E C 0.735 177.335 176.600 -0.001 0.000 1.035 384 E CA 0.833 57.230 56.400 -0.005 0.000 0.873 384 E CB 0.645 30.343 29.700 -0.004 0.000 1.029 384 E HN 1.257 nan 8.360 nan 0.000 0.419 385 G N 2.834 111.634 108.800 -0.000 0.000 2.512 385 G HA2 -0.200 3.761 3.960 0.002 0.000 0.210 385 G HA3 -0.200 3.761 3.960 0.002 0.000 0.210 385 G C -0.499 174.404 174.900 0.005 0.000 1.295 385 G CA -0.675 44.427 45.100 0.003 0.000 0.934 385 G HN 0.468 nan 8.290 nan 0.000 0.554 386 T N 1.205 115.765 114.554 0.009 0.000 2.795 386 T HA 0.671 5.022 4.350 0.002 0.000 0.282 386 T C -0.034 174.676 174.700 0.017 0.000 0.980 386 T CA 0.284 62.392 62.100 0.013 0.000 1.012 386 T CB 1.545 70.423 68.868 0.016 0.000 0.936 386 T HN 0.740 nan 8.240 nan 0.000 0.457 387 T N 2.674 117.241 114.554 0.021 0.000 2.829 387 T HA 0.540 4.891 4.350 0.002 0.000 0.280 387 T C -0.495 174.231 174.700 0.043 0.000 0.999 387 T CA -0.515 61.601 62.100 0.027 0.000 0.983 387 T CB 1.269 70.150 68.868 0.022 0.000 0.968 387 T HN 0.321 nan 8.240 nan 0.000 0.446 388 V N 4.040 123.981 119.914 0.045 0.000 2.378 388 V HA 0.378 4.499 4.120 0.002 0.000 0.288 388 V C -0.248 175.881 176.094 0.059 0.000 1.016 388 V CA -0.745 61.590 62.300 0.058 0.000 0.840 388 V CB 1.664 33.513 31.823 0.044 0.000 0.994 388 V HN 0.720 nan 8.190 nan 0.000 0.431 389 V N 4.144 124.109 119.914 0.085 0.000 2.364 389 V HA 0.334 4.455 4.120 0.002 0.000 0.272 389 V C 0.048 176.162 176.094 0.033 0.000 1.036 389 V CA -0.404 61.939 62.300 0.072 0.000 0.880 389 V CB 1.473 33.368 31.823 0.119 0.000 0.991 389 V HN 0.875 nan 8.190 nan 0.000 0.460 390 D N 3.588 123.999 120.400 0.019 0.000 2.348 390 D HA 0.370 5.011 4.640 0.002 0.000 0.249 390 D C 0.674 176.970 176.300 -0.007 0.000 1.110 390 D CA -0.348 53.654 54.000 0.004 0.000 0.967 390 D CB 0.590 41.404 40.800 0.023 0.000 1.139 390 D HN 0.491 nan 8.370 nan 0.000 0.466 391 R N 1.057 121.558 120.500 0.001 0.000 3.333 391 R HA -0.166 4.175 4.340 0.002 0.000 0.256 391 R C 1.071 177.272 176.300 -0.165 0.000 1.010 391 R CA 0.670 56.771 56.100 0.003 0.000 0.680 391 R CB -2.124 28.213 30.300 0.061 0.000 1.102 391 R HN 0.557 nan 8.270 nan 0.000 0.440 392 I N -2.350 118.111 120.570 -0.183 0.000 3.334 392 I HA -0.155 4.016 4.170 0.002 0.000 0.282 392 I C 1.965 177.960 176.117 -0.203 0.000 1.313 392 I CA 0.530 61.676 61.300 -0.257 0.000 1.396 392 I CB -0.469 37.147 38.000 -0.640 0.000 1.054 392 I HN 0.339 nan 8.210 nan 0.000 0.495 393 Y N 0.117 120.304 120.300 -0.187 0.000 2.403 393 Y HA -0.163 4.388 4.550 0.002 0.000 0.291 393 Y C 2.344 178.171 175.900 -0.121 0.000 1.143 393 Y CA 1.033 59.029 58.100 -0.172 0.000 1.257 393 Y CB -1.378 36.951 38.460 -0.218 0.000 0.984 393 Y HN 0.169 nan 8.280 nan 0.000 0.550 394 H N 0.846 119.574 119.070 -0.570 0.000 2.321 394 H HA -0.110 4.447 4.556 0.002 0.000 0.300 394 H C 2.307 177.598 175.328 -0.061 0.000 1.087 394 H CA 2.053 57.899 56.048 -0.336 0.000 1.319 394 H CB -0.193 29.335 29.762 -0.389 0.000 1.379 394 H HN 0.461 nan 8.280 nan 0.000 0.501 395 I N 0.893 121.518 120.570 0.091 0.000 2.179 395 I HA -0.232 3.939 4.170 0.002 0.000 0.242 395 I C 1.985 178.245 176.117 0.239 0.000 1.088 395 I CA 1.168 62.579 61.300 0.185 0.000 1.357 395 I CB -0.229 37.855 38.000 0.140 0.000 1.051 395 I HN 0.066 nan 8.210 nan 0.000 0.409 396 D N 0.940 121.434 120.400 0.157 0.000 2.221 396 D HA -0.167 4.474 4.640 0.002 0.000 0.204 396 D C 2.235 178.626 176.300 0.152 0.000 0.982 396 D CA 1.139 55.236 54.000 0.162 0.000 0.857 396 D CB -0.233 40.632 40.800 0.109 0.000 0.934 396 D HN 0.359 nan 8.370 nan 0.000 0.475 397 R N -0.476 120.109 120.500 0.141 0.000 2.236 397 R HA 0.103 4.444 4.340 0.002 0.000 0.208 397 R C 1.901 178.259 176.300 0.097 0.000 1.036 397 R CA 0.939 57.108 56.100 0.115 0.000 1.001 397 R CB 0.193 30.564 30.300 0.119 0.000 0.896 397 R HN 0.117 nan 8.270 nan 0.000 0.464 398 G N -1.318 107.556 108.800 0.124 0.000 3.104 398 G HA2 0.079 4.040 3.960 0.002 0.000 0.237 398 G HA3 0.079 4.040 3.960 0.002 0.000 0.237 398 G C -0.400 174.437 174.900 -0.105 0.000 1.035 398 G CA -0.120 44.988 45.100 0.014 0.000 0.844 398 G HN 0.046 nan 8.290 nan 0.000 0.531 399 Y N 0.285 120.630 120.300 0.075 0.000 2.391 399 Y HA 0.448 5.000 4.550 0.002 0.000 0.341 399 Y C -0.169 175.795 175.900 0.106 0.000 0.965 399 Y CA -1.328 56.829 58.100 0.094 0.000 1.067 399 Y CB 1.969 40.488 38.460 0.098 0.000 1.199 399 Y HN -0.020 nan 8.280 nan 0.000 0.450 400 E N 3.337 123.678 120.200 0.235 0.000 2.029 400 E HA 0.180 4.531 4.350 0.002 0.000 0.276 400 E C -0.253 176.462 176.600 0.192 0.000 1.163 400 E CA -0.335 56.167 56.400 0.169 0.000 0.909 400 E CB 0.174 29.941 29.700 0.113 0.000 1.046 400 E HN 0.522 nan 8.360 nan 0.000 0.406 401 R N 3.655 124.264 120.500 0.182 0.000 2.965 401 R HA -0.223 4.118 4.340 0.002 0.000 0.245 401 R C 0.632 177.033 176.300 0.169 0.000 0.861 401 R CA 0.285 56.486 56.100 0.170 0.000 0.614 401 R CB -1.617 28.754 30.300 0.118 0.000 1.229 401 R HN 0.828 nan 8.270 nan 0.000 0.503 402 I N 0.927 121.614 120.570 0.195 0.000 2.361 402 I HA -0.289 3.882 4.170 0.002 0.000 0.251 402 I C 2.235 178.357 176.117 0.007 0.000 1.133 402 I CA 1.913 63.298 61.300 0.143 0.000 1.413 402 I CB -0.003 37.990 38.000 -0.012 0.000 1.073 402 I HN 0.659 nan 8.210 nan 0.000 0.424 403 E N 0.485 120.615 120.200 -0.117 0.000 2.153 403 E HA -0.277 4.074 4.350 0.002 0.000 0.194 403 E C 1.263 177.813 176.600 -0.083 0.000 0.988 403 E CA 1.554 57.800 56.400 -0.257 0.000 0.811 403 E CB -0.553 28.916 29.700 -0.386 0.000 0.746 403 E HN 0.497 nan 8.360 nan 0.000 0.466 404 D N 1.561 121.958 120.400 -0.005 0.000 2.144 404 D HA -0.074 4.567 4.640 0.002 0.000 0.200 404 D C 1.897 178.191 176.300 -0.009 0.000 0.978 404 D CA 1.132 55.133 54.000 0.001 0.000 0.833 404 D CB -0.114 40.699 40.800 0.021 0.000 0.961 404 D HN 0.299 nan 8.370 nan 0.000 0.470 405 K N 0.247 120.655 120.400 0.012 0.000 2.097 405 K HA -0.001 4.320 4.320 0.002 0.000 0.205 405 K C 2.309 178.908 176.600 -0.001 0.000 1.050 405 K CA 0.469 56.730 56.287 -0.043 0.000 0.938 405 K CB -0.054 32.395 32.500 -0.084 0.000 0.718 405 K HN 0.144 nan 8.250 nan 0.000 0.442 406 L N 0.510 121.782 121.223 0.082 0.000 2.093 406 L HA -0.117 4.224 4.340 0.002 0.000 0.208 406 L C 2.714 179.580 176.870 -0.007 0.000 1.085 406 L CA 0.947 55.830 54.840 0.072 0.000 0.755 406 L CB -0.296 41.761 42.059 -0.003 0.000 0.904 406 L HN 0.163 nan 8.230 nan 0.000 0.435 407 R N 0.421 120.900 120.500 -0.035 0.000 2.096 407 R HA -0.165 4.177 4.340 0.002 0.000 0.235 407 R C 2.187 178.469 176.300 -0.030 0.000 1.127 407 R CA 1.382 57.459 56.100 -0.038 0.000 0.968 407 R CB -0.201 30.076 30.300 -0.038 0.000 0.861 407 R HN 0.334 nan 8.270 nan 0.000 0.440 408 A N 0.288 123.087 122.820 -0.035 0.000 2.172 408 A HA -0.027 4.294 4.320 0.002 0.000 0.216 408 A C 1.767 179.325 177.584 -0.042 0.000 1.154 408 A CA 0.786 52.797 52.037 -0.042 0.000 0.701 408 A CB -0.138 18.827 19.000 -0.058 0.000 0.789 408 A HN 0.344 nan 8.150 nan 0.000 0.465 409 L N -2.002 119.202 121.223 -0.031 0.000 2.607 409 L HA 0.280 4.621 4.340 0.002 0.000 0.228 409 L C 1.530 178.391 176.870 -0.015 0.000 1.123 409 L CA 0.583 55.411 54.840 -0.020 0.000 0.890 409 L CB 0.243 42.308 42.059 0.010 0.000 1.103 409 L HN 0.528 nan 8.230 nan 0.000 0.468 410 G N -0.076 108.713 108.800 -0.019 0.000 2.184 410 G HA2 -0.187 3.774 3.960 0.002 0.000 0.206 410 G HA3 -0.187 3.774 3.960 0.002 0.000 0.206 410 G C 0.357 175.244 174.900 -0.021 0.000 0.995 410 G CA -0.163 44.926 45.100 -0.019 0.000 0.651 410 G HN 0.389 nan 8.290 nan 0.000 0.511 411 A N 0.107 122.911 122.820 -0.026 0.000 2.407 411 A HA 0.572 4.894 4.320 0.002 0.000 0.248 411 A C 0.516 178.075 177.584 -0.041 0.000 1.082 411 A CA 0.242 52.257 52.037 -0.038 0.000 0.785 411 A CB 0.352 19.319 19.000 -0.056 0.000 1.020 411 A HN 0.496 nan 8.150 nan 0.000 0.489 412 N N 1.759 120.436 118.700 -0.039 0.000 2.589 412 N HA 0.399 5.140 4.740 0.002 0.000 0.232 412 N C -1.415 174.070 175.510 -0.042 0.000 1.015 412 N CA -0.019 53.012 53.050 -0.031 0.000 0.931 412 N CB 0.424 38.900 38.487 -0.019 0.000 1.150 412 N HN 0.661 nan 8.380 nan 0.000 0.512 413 I N 1.485 122.021 120.570 -0.056 0.000 2.656 413 I HA 0.401 4.572 4.170 0.002 0.000 0.292 413 I C -1.396 174.698 176.117 -0.038 0.000 1.144 413 I CA -0.533 60.718 61.300 -0.081 0.000 1.038 413 I CB 1.822 39.699 38.000 -0.206 0.000 1.244 413 I HN 0.192 nan 8.210 nan 0.000 0.420 414 E N 6.140 126.360 120.200 0.032 0.000 2.314 414 E HA 0.357 4.708 4.350 0.002 0.000 0.272 414 E C -1.317 175.424 176.600 0.236 0.000 0.884 414 E CA -0.826 55.631 56.400 0.095 0.000 0.753 414 E CB 2.632 32.373 29.700 0.070 0.000 1.213 414 E HN 0.555 nan 8.360 nan 0.000 0.432 415 R N 1.599 122.254 120.500 0.258 0.000 2.234 415 R HA 0.361 4.702 4.340 0.002 0.000 0.324 415 R C -0.341 176.035 176.300 0.126 0.000 1.054 415 R CA -0.424 55.849 56.100 0.287 0.000 0.912 415 R CB 0.488 30.942 30.300 0.257 0.000 1.030 415 R HN 0.329 nan 8.270 nan 0.000 0.455 416 V N 2.428 122.389 119.914 0.078 0.000 2.417 416 V HA 0.461 4.582 4.120 0.002 0.000 0.291 416 V C -0.627 175.471 176.094 0.006 0.000 1.024 416 V CA -1.105 61.220 62.300 0.041 0.000 0.861 416 V CB 1.724 33.572 31.823 0.043 0.000 0.985 416 V HN 0.632 nan 8.190 nan 0.000 0.436 417 K N 4.706 125.110 120.400 0.006 0.000 2.183 417 K HA 0.593 4.914 4.320 0.002 0.000 0.272 417 K C 0.946 177.543 176.600 -0.005 0.000 1.113 417 K CA 0.514 56.798 56.287 -0.006 0.000 0.949 417 K CB 0.250 32.749 32.500 -0.002 0.000 1.365 417 K HN 1.492 nan 8.250 nan 0.000 0.420 418 G N 3.419 112.214 108.800 -0.009 0.000 3.597 418 G HA2 -0.286 3.676 3.960 0.002 0.000 0.256 418 G HA3 -0.286 3.676 3.960 0.002 0.000 0.256 418 G C -0.804 174.097 174.900 0.002 0.000 1.792 418 G CA 0.261 45.359 45.100 -0.005 0.000 1.219 418 G HN 0.557 nan 8.290 nan 0.000 0.577 419 E N 0.000 120.203 120.200 0.006 0.000 2.725 419 E HA 0.000 4.351 4.350 0.002 0.000 0.291 419 E CA 0.000 56.406 56.400 0.010 0.000 0.976 419 E CB 0.000 29.706 29.700 0.009 0.000 0.812 419 E HN 0.000 nan 8.360 nan 0.000 0.440