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 2am2_1_A DATA FIRST_RESID 2 DATA SEQUENCE KLTIHEIAQV VGAKNDISIF EDTQLEKAEF DSRLIGTGDL FVPLKGARDG DATA SEQUENCE HDFIETAFEN GAAVTLSEKE VSNHPYILVD DVLTAFQSLA SYYLEKTTVD DATA SEQUENCE VFAVTGSNGK TTTKDXLAHL LSTRYKTYKT QGNYNNEIGL PYTVLHXPEG DATA SEQUENCE TEKLVLEXGQ DHLGDIHLLS ELARPKTAIV TLVGEAHLAF FKDRSEIAKG DATA SEQUENCE KXQIADGXAS GSLLLAPADP IVEDYLPIDK KVVRFGQGAE LEITDLVERK DATA SEQUENCE DSLTFKANFL EQALDLPVTG KYNATNAXIA SYVALQEGVS EEQIRLAFQH DATA SEQUENCE LELTRNRTEW KKAANGADIL SDVYNANPTA XKLILETFSA IPANEGGKKI DATA SEQUENCE AVLADXKELG DQSVQLHNQX ILSLSPDVLD IVIFYGEDIA QLAQLASQXF DATA SEQUENCE PIGHVYYFKK TEDQDQFEDL VKQVKESLGA HDQILLKGSN SXNLAKLVES DATA SEQUENCE LEN 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.708 176.600 0.179 0.000 0.988 2 K CA 0.000 56.374 56.287 0.146 0.000 0.838 2 K CB 0.000 32.611 32.500 0.185 0.000 1.064 3 L N 0.297 121.578 121.223 0.097 0.000 2.502 3 L HA 0.625 4.965 4.340 -0.001 0.000 0.253 3 L C -0.759 176.153 176.870 0.071 0.000 1.070 3 L CA -0.917 53.987 54.840 0.107 0.000 0.871 3 L CB 2.469 44.575 42.059 0.080 0.000 1.487 3 L HN 0.423 nan 8.230 nan 0.000 0.408 4 T N -2.224 112.376 114.554 0.076 0.000 2.912 4 T HA 0.341 4.691 4.350 -0.001 0.000 0.299 4 T C 0.590 175.337 174.700 0.079 0.000 1.052 4 T CA -0.570 61.577 62.100 0.078 0.000 0.996 4 T CB 1.646 70.574 68.868 0.099 0.000 1.070 4 T HN 0.603 nan 8.240 nan 0.000 0.465 5 I N 0.392 121.008 120.570 0.076 0.000 2.300 5 I HA -0.224 3.945 4.170 -0.001 0.000 0.252 5 I C 1.967 178.147 176.117 0.106 0.000 1.119 5 I CA 1.721 63.058 61.300 0.062 0.000 1.384 5 I CB -0.725 37.300 38.000 0.042 0.000 1.062 5 I HN 0.960 nan 8.210 nan 0.000 0.426 6 H N 0.057 119.137 119.070 0.016 0.000 2.333 6 H HA -0.158 4.397 4.556 -0.001 0.000 0.302 6 H C 2.256 177.576 175.328 -0.014 0.000 1.075 6 H CA 1.312 57.367 56.048 0.011 0.000 1.348 6 H CB 0.120 29.898 29.762 0.026 0.000 1.393 6 H HN 0.596 nan 8.280 nan 0.000 0.509 7 E N 0.715 120.960 120.200 0.075 0.000 2.058 7 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 7 E C 2.228 178.766 176.600 -0.102 0.000 0.997 7 E CA 1.457 57.833 56.400 -0.039 0.000 0.801 7 E CB -0.027 29.682 29.700 0.015 0.000 0.746 7 E HN 0.530 nan 8.360 nan 0.000 0.450 8 I N 1.081 121.623 120.570 -0.048 0.000 2.179 8 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 8 I C 2.715 178.792 176.117 -0.067 0.000 1.088 8 I CA 1.026 62.281 61.300 -0.074 0.000 1.357 8 I CB -0.546 37.445 38.000 -0.015 0.000 1.051 8 I HN 0.201 nan 8.210 nan 0.000 0.409 9 A N 0.617 123.427 122.820 -0.017 0.000 1.892 9 A HA -0.340 3.980 4.320 -0.001 0.000 0.218 9 A C 2.248 179.813 177.584 -0.030 0.000 1.188 9 A CA 2.383 54.416 52.037 -0.006 0.000 0.631 9 A CB -0.804 18.221 19.000 0.042 0.000 0.822 9 A HN 0.482 nan 8.150 nan 0.000 0.447 10 Q N 0.263 120.031 119.800 -0.053 0.000 2.045 10 Q HA -0.156 4.183 4.340 -0.001 0.000 0.206 10 Q C 1.840 177.768 176.000 -0.120 0.000 0.991 10 Q CA 2.783 58.531 55.803 -0.092 0.000 0.851 10 Q CB -1.042 27.612 28.738 -0.140 0.000 0.911 10 Q HN 0.330 nan 8.270 nan 0.000 0.418 11 V N -0.228 119.562 119.914 -0.207 0.000 2.332 11 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 11 V C 2.370 178.388 176.094 -0.126 0.000 1.055 11 V CA 1.731 63.871 62.300 -0.267 0.000 1.038 11 V CB -0.553 30.956 31.823 -0.524 0.000 0.651 11 V HN 0.317 nan 8.190 nan 0.000 0.450 12 V N -0.260 119.605 119.914 -0.082 0.000 2.488 12 V HA 0.240 4.360 4.120 -0.001 0.000 0.246 12 V C 1.675 177.764 176.094 -0.010 0.000 1.046 12 V CA 1.582 63.867 62.300 -0.025 0.000 1.053 12 V CB -0.362 31.461 31.823 0.000 0.000 0.679 12 V HN 0.781 nan 8.190 nan 0.000 0.458 13 G N -0.098 108.692 108.800 -0.016 0.000 2.181 13 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.152 13 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.152 13 G C 0.195 175.100 174.900 0.008 0.000 1.026 13 G CA -0.078 45.020 45.100 -0.002 0.000 0.699 13 G HN 1.097 nan 8.290 nan 0.000 0.497 14 A N 0.180 123.001 122.820 0.003 0.000 2.415 14 A HA 0.158 4.478 4.320 -0.001 0.000 0.298 14 A C 1.512 179.103 177.584 0.012 0.000 1.070 14 A CA 1.834 53.872 52.037 0.000 0.000 1.116 14 A CB -0.277 18.715 19.000 -0.013 0.000 0.849 14 A HN 0.768 nan 8.150 nan 0.000 0.478 15 K N 1.444 121.860 120.400 0.027 0.000 2.520 15 K HA -0.191 4.129 4.320 -0.001 0.000 0.197 15 K C 1.635 178.261 176.600 0.044 0.000 1.043 15 K CA 1.563 57.873 56.287 0.039 0.000 0.944 15 K CB -0.024 32.507 32.500 0.052 0.000 0.770 15 K HN 0.971 nan 8.250 nan 0.000 0.480 16 N N 0.123 118.838 118.700 0.025 0.000 2.308 16 N HA -0.063 4.676 4.740 -0.001 0.000 0.224 16 N C 0.899 176.423 175.510 0.023 0.000 1.024 16 N CA 1.544 54.610 53.050 0.026 0.000 1.118 16 N CB -0.211 38.244 38.487 -0.053 0.000 1.399 16 N HN 0.209 nan 8.380 nan 0.000 0.594 17 D N -1.929 118.473 120.400 0.003 0.000 2.128 17 D HA 0.064 4.703 4.640 -0.001 0.000 0.071 17 D C 0.608 176.946 176.300 0.065 0.000 1.462 17 D CA 0.035 54.060 54.000 0.042 0.000 1.109 17 D CB 0.886 41.715 40.800 0.048 0.000 2.816 17 D HN 0.192 nan 8.370 nan 0.000 0.199 18 I N 0.217 120.844 120.570 0.094 0.000 2.773 18 I HA -0.277 3.892 4.170 -0.001 0.000 0.271 18 I C 1.929 178.026 176.117 -0.033 0.000 0.441 18 I CA 1.270 62.641 61.300 0.118 0.000 0.775 18 I CB -2.139 35.902 38.000 0.068 0.000 4.082 18 I HN 0.393 nan 8.210 nan 0.000 1.107 19 S N 1.256 116.916 115.700 -0.066 0.000 2.440 19 S HA -0.069 4.400 4.470 -0.001 0.000 0.240 19 S C 1.801 176.319 174.600 -0.136 0.000 1.014 19 S CA 1.717 59.843 58.200 -0.123 0.000 0.980 19 S CB -0.527 62.660 63.200 -0.021 0.000 0.775 19 S HN 0.651 nan 8.310 nan 0.000 0.499 20 I N -0.126 120.352 120.570 -0.154 0.000 2.286 20 I HA 0.033 4.202 4.170 -0.001 0.000 0.245 20 I C 0.323 176.160 176.117 -0.466 0.000 1.104 20 I CA 0.608 61.699 61.300 -0.347 0.000 1.397 20 I CB -0.233 37.435 38.000 -0.554 0.000 1.072 20 I HN 0.198 nan 8.210 nan 0.000 0.417 21 F N 1.009 120.902 119.950 -0.095 0.000 2.384 21 F HA 0.103 4.629 4.527 -0.001 0.000 0.338 21 F C 1.697 177.444 175.800 -0.089 0.000 1.103 21 F CA -0.391 57.568 58.000 -0.069 0.000 1.157 21 F CB 0.342 39.316 39.000 -0.043 0.000 1.167 21 F HN -0.042 nan 8.300 nan 0.000 0.529 22 E N 1.403 121.665 120.200 0.103 0.000 2.236 22 E HA -0.411 3.938 4.350 -0.001 0.000 0.205 22 E C 0.191 176.811 176.600 0.034 0.000 1.028 22 E CA 1.709 58.138 56.400 0.048 0.000 0.827 22 E CB -0.060 29.679 29.700 0.065 0.000 0.735 22 E HN 0.758 nan 8.360 nan 0.000 0.470 23 D N 0.346 120.779 120.400 0.055 0.000 2.800 23 D HA -0.138 4.501 4.640 -0.001 0.000 0.248 23 D C -1.021 175.321 176.300 0.070 0.000 1.091 23 D CA 1.154 55.181 54.000 0.045 0.000 0.746 23 D CB -1.537 39.268 40.800 0.009 0.000 1.062 23 D HN 0.244 nan 8.370 nan 0.000 0.431 24 T N 0.899 115.499 114.554 0.077 0.000 2.889 24 T HA 0.229 4.578 4.350 -0.001 0.000 0.291 24 T C 0.052 174.791 174.700 0.065 0.000 0.995 24 T CA -0.277 61.865 62.100 0.070 0.000 1.092 24 T CB 1.308 70.222 68.868 0.077 0.000 0.954 24 T HN 0.255 nan 8.240 nan 0.000 0.506 25 Q N 4.198 124.031 119.800 0.055 0.000 2.286 25 Q HA 0.205 4.545 4.340 -0.001 0.000 0.267 25 Q C -0.150 175.871 176.000 0.035 0.000 1.028 25 Q CA -0.158 55.674 55.803 0.048 0.000 0.901 25 Q CB 0.382 29.145 28.738 0.042 0.000 1.183 25 Q HN 0.644 nan 8.270 nan 0.000 0.392 26 L N 2.748 123.987 121.223 0.027 0.000 2.464 26 L HA 0.012 4.351 4.340 -0.001 0.000 0.264 26 L C 1.191 178.050 176.870 -0.019 0.000 1.199 26 L CA -0.090 54.754 54.840 0.006 0.000 0.818 26 L CB 0.272 42.328 42.059 -0.006 0.000 1.102 26 L HN 0.697 nan 8.230 nan 0.000 0.473 27 E N 0.707 120.887 120.200 -0.033 0.000 2.175 27 E HA 0.072 4.421 4.350 -0.001 0.000 0.195 27 E C -0.542 175.988 176.600 -0.117 0.000 0.934 27 E CA 0.623 56.989 56.400 -0.057 0.000 0.870 27 E CB 0.579 30.258 29.700 -0.036 0.000 0.838 27 E HN 0.587 nan 8.360 nan 0.000 0.474 28 K N -2.316 118.008 120.400 -0.127 0.000 2.931 28 K HA 0.626 4.945 4.320 -0.001 0.000 0.292 28 K C -1.599 174.915 176.600 -0.143 0.000 1.077 28 K CA -0.611 55.543 56.287 -0.222 0.000 0.829 28 K CB 0.448 32.748 32.500 -0.332 0.000 1.488 28 K HN -0.014 nan 8.250 nan 0.000 0.358 29 A N 1.042 123.767 122.820 -0.159 0.000 2.306 29 A HA 0.756 5.075 4.320 -0.001 0.000 0.330 29 A C -1.008 176.623 177.584 0.078 0.000 1.146 29 A CA -0.411 51.617 52.037 -0.016 0.000 0.827 29 A CB 0.887 19.944 19.000 0.096 0.000 1.178 29 A HN 0.613 nan 8.150 nan 0.000 0.490 30 E N 0.387 120.580 120.200 -0.011 0.000 2.372 30 E HA 0.322 4.671 4.350 -0.001 0.000 0.279 30 E C -0.840 175.595 176.600 -0.275 0.000 0.946 30 E CA -0.267 56.080 56.400 -0.088 0.000 0.769 30 E CB 1.327 31.024 29.700 -0.005 0.000 1.230 30 E HN 0.649 nan 8.360 nan 0.000 0.442 31 F N -1.362 118.491 119.950 -0.161 0.000 2.724 31 F HA 0.367 4.893 4.527 -0.001 0.000 0.306 31 F C 0.583 176.245 175.800 -0.231 0.000 1.100 31 F CA -0.568 57.183 58.000 -0.414 0.000 1.255 31 F CB 0.779 39.542 39.000 -0.395 0.000 1.072 31 F HN 0.187 nan 8.300 nan 0.000 0.589 32 D N 1.702 122.128 120.400 0.043 0.000 2.499 32 D HA 0.119 4.759 4.640 -0.001 0.000 0.225 32 D C 1.368 177.772 176.300 0.173 0.000 1.124 32 D CA 0.075 54.153 54.000 0.131 0.000 0.938 32 D CB 1.083 41.908 40.800 0.042 0.000 1.014 32 D HN 0.194 nan 8.370 nan 0.000 0.517 33 S N 3.632 119.552 115.700 0.368 0.000 2.421 33 S HA -0.358 4.112 4.470 -0.001 0.000 0.239 33 S C 1.840 176.511 174.600 0.119 0.000 1.054 33 S CA 1.012 59.378 58.200 0.275 0.000 1.035 33 S CB -0.372 62.920 63.200 0.154 0.000 0.840 33 S HN 0.594 nan 8.310 nan 0.000 0.475 34 R N 0.070 120.644 120.500 0.123 0.000 2.357 34 R HA 0.134 4.473 4.340 -0.001 0.000 0.202 34 R C 1.302 177.634 176.300 0.054 0.000 1.047 34 R CA 0.518 56.668 56.100 0.083 0.000 1.034 34 R CB -0.103 30.251 30.300 0.090 0.000 0.875 34 R HN 0.382 nan 8.270 nan 0.000 0.473 35 L N 0.421 121.674 121.223 0.050 0.000 2.642 35 L HA 0.239 4.579 4.340 -0.001 0.000 0.233 35 L C 0.517 177.410 176.870 0.039 0.000 1.077 35 L CA 0.111 54.969 54.840 0.031 0.000 0.879 35 L CB -0.053 42.002 42.059 -0.007 0.000 1.151 35 L HN 0.037 nan 8.230 nan 0.000 0.495 36 I N 0.499 121.100 120.570 0.052 0.000 2.932 36 I HA 0.107 4.276 4.170 -0.001 0.000 0.295 36 I C 0.977 177.102 176.117 0.013 0.000 1.227 36 I CA 0.744 62.069 61.300 0.040 0.000 1.429 36 I CB 0.156 38.174 38.000 0.030 0.000 1.339 36 I HN 0.108 nan 8.210 nan 0.000 0.589 37 G N 3.713 112.517 108.800 0.007 0.000 3.015 37 G HA2 0.537 4.496 3.960 -0.001 0.000 0.281 37 G HA3 0.537 4.496 3.960 -0.001 0.000 0.281 37 G C -0.649 174.254 174.900 0.005 0.000 1.386 37 G CA -0.481 44.623 45.100 0.006 0.000 0.959 37 G HN 0.608 nan 8.290 nan 0.000 0.522 38 T N -1.900 112.662 114.554 0.015 0.000 2.867 38 T HA 0.404 4.753 4.350 -0.001 0.000 0.297 38 T C 1.419 176.134 174.700 0.025 0.000 0.989 38 T CA 0.951 63.067 62.100 0.027 0.000 1.159 38 T CB 0.818 69.705 68.868 0.032 0.000 0.928 38 T HN 2.335 nan 8.240 nan 0.000 0.538 39 G N 2.415 111.240 108.800 0.041 0.000 2.143 39 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.248 39 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.248 39 G C -0.252 174.659 174.900 0.018 0.000 0.991 39 G CA 0.012 45.135 45.100 0.040 0.000 0.689 39 G HN 0.831 nan 8.290 nan 0.000 0.522 40 D N -0.823 119.580 120.400 0.005 0.000 2.388 40 D HA 0.605 5.245 4.640 -0.001 0.000 0.254 40 D C 0.434 176.729 176.300 -0.008 0.000 1.111 40 D CA -0.497 53.495 54.000 -0.012 0.000 0.993 40 D CB 1.395 42.188 40.800 -0.011 0.000 1.118 40 D HN 0.284 nan 8.370 nan 0.000 0.502 41 L N 1.411 122.628 121.223 -0.011 0.000 2.272 41 L HA 0.414 4.754 4.340 -0.001 0.000 0.289 41 L C -1.151 175.726 176.870 0.011 0.000 1.032 41 L CA -0.557 54.283 54.840 -0.000 0.000 0.810 41 L CB 0.537 42.593 42.059 -0.005 0.000 1.205 41 L HN 0.130 nan 8.230 nan 0.000 0.422 42 F N 5.666 125.519 119.950 -0.162 0.000 2.379 42 F HA 0.599 5.126 4.527 -0.001 0.000 0.332 42 F C -0.481 175.243 175.800 -0.126 0.000 1.096 42 F CA -0.357 57.539 58.000 -0.173 0.000 1.105 42 F CB 1.637 40.476 39.000 -0.268 0.000 1.189 42 F HN 0.283 nan 8.300 nan 0.000 0.515 43 V N 7.995 127.274 119.914 -1.059 0.000 2.501 43 V HA 0.460 4.579 4.120 -0.001 0.000 0.277 43 V C -2.669 172.812 176.094 -1.023 0.000 1.004 43 V CA -1.973 59.853 62.300 -0.790 0.000 0.862 43 V CB 1.467 32.901 31.823 -0.650 0.000 1.035 43 V HN 0.672 nan 8.190 nan 0.000 0.448 44 P HA 0.244 nan 4.420 nan 0.000 0.271 44 P C -0.381 176.610 177.300 -0.516 0.000 1.380 44 P CA 0.177 62.921 63.100 -0.593 0.000 0.992 44 P CB 0.653 32.120 31.700 -0.388 0.000 1.230 45 L N 3.429 124.403 121.223 -0.415 0.000 2.400 45 L HA 0.396 4.736 4.340 -0.001 0.000 0.264 45 L C 1.208 177.921 176.870 -0.261 0.000 1.061 45 L CA -1.084 53.562 54.840 -0.324 0.000 0.799 45 L CB 0.983 42.835 42.059 -0.345 0.000 1.240 45 L HN 0.127 nan 8.230 nan 0.000 0.461 46 K N 1.211 121.495 120.400 -0.193 0.000 2.127 46 K HA 0.229 4.549 4.320 -0.001 0.000 0.261 46 K C 0.168 176.677 176.600 -0.151 0.000 1.129 46 K CA -0.231 55.976 56.287 -0.133 0.000 0.993 46 K CB 0.433 32.884 32.500 -0.082 0.000 1.410 46 K HN 0.764 nan 8.250 nan 0.000 0.380 47 G N 0.685 109.385 108.800 -0.165 0.000 2.849 47 G HA2 0.313 4.273 3.960 -0.001 0.000 0.174 47 G HA3 0.313 4.273 3.960 -0.001 0.000 0.174 47 G C 0.939 175.775 174.900 -0.106 0.000 1.370 47 G CA 0.015 45.011 45.100 -0.172 0.000 1.040 47 G HN 0.437 nan 8.290 nan 0.000 0.582 48 A N -0.836 121.926 122.820 -0.097 0.000 1.908 48 A HA 0.096 4.416 4.320 -0.001 0.000 0.218 48 A C 1.546 179.122 177.584 -0.013 0.000 1.181 48 A CA 1.099 53.109 52.037 -0.045 0.000 0.627 48 A CB -0.207 18.768 19.000 -0.041 0.000 0.818 48 A HN 0.462 nan 8.150 nan 0.000 0.445 49 R N -0.336 120.153 120.500 -0.019 0.000 2.740 49 R HA 0.288 4.628 4.340 -0.001 0.000 0.282 49 R C -1.147 175.154 176.300 0.003 0.000 0.969 49 R CA -0.842 55.289 56.100 0.051 0.000 0.918 49 R CB 1.164 31.570 30.300 0.176 0.000 1.175 49 R HN 0.402 nan 8.270 nan 0.000 0.464 50 D N 0.934 121.373 120.400 0.065 0.000 2.443 50 D HA -0.041 4.599 4.640 -0.001 0.000 0.239 50 D C 0.926 177.243 176.300 0.028 0.000 1.136 50 D CA 0.467 54.488 54.000 0.036 0.000 0.879 50 D CB 1.387 42.253 40.800 0.111 0.000 1.195 50 D HN 0.700 nan 8.370 nan 0.000 0.443 51 G N 3.285 112.020 108.800 -0.110 0.000 2.418 51 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.217 51 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.217 51 G C 1.398 176.434 174.900 0.226 0.000 1.158 51 G CA 0.574 45.620 45.100 -0.089 0.000 0.771 51 G HN 0.671 nan 8.290 nan 0.000 0.545 52 H N 1.417 120.629 119.070 0.237 0.000 2.362 52 H HA -0.110 4.446 4.556 -0.001 0.000 0.294 52 H C 1.980 177.479 175.328 0.286 0.000 1.113 52 H CA 1.616 57.819 56.048 0.259 0.000 1.253 52 H CB -0.367 29.487 29.762 0.153 0.000 1.363 52 H HN 0.276 nan 8.280 nan 0.000 0.494 53 D N -0.042 120.629 120.400 0.452 0.000 2.411 53 D HA -0.118 4.521 4.640 -0.001 0.000 0.226 53 D C 0.642 177.111 176.300 0.282 0.000 0.988 53 D CA 0.705 54.913 54.000 0.347 0.000 0.938 53 D CB -0.327 40.681 40.800 0.347 0.000 0.883 53 D HN 0.353 nan 8.370 nan 0.000 0.525 54 F N -0.790 119.198 119.950 0.064 0.000 2.724 54 F HA 0.323 4.850 4.527 -0.001 0.000 0.310 54 F C 1.763 177.341 175.800 -0.370 0.000 1.107 54 F CA -0.796 57.158 58.000 -0.077 0.000 1.218 54 F CB -0.205 38.796 39.000 0.001 0.000 1.042 54 F HN -0.120 nan 8.300 nan 0.000 0.540 55 I N -0.314 120.217 120.570 -0.066 0.000 2.226 55 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 55 I C 2.379 178.350 176.117 -0.243 0.000 1.100 55 I CA 1.186 62.319 61.300 -0.278 0.000 1.374 55 I CB -0.091 37.978 38.000 0.116 0.000 1.057 55 I HN 0.018 nan 8.210 nan 0.000 0.413 56 E N 0.616 120.771 120.200 -0.074 0.000 2.072 56 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 56 E C 2.262 178.815 176.600 -0.079 0.000 0.985 56 E CA 1.480 57.871 56.400 -0.014 0.000 0.801 56 E CB -0.372 29.333 29.700 0.008 0.000 0.750 56 E HN 0.407 nan 8.360 nan 0.000 0.452 57 T N 1.025 115.489 114.554 -0.150 0.000 2.915 57 T HA -0.063 4.287 4.350 -0.001 0.000 0.269 57 T C 1.834 176.405 174.700 -0.215 0.000 1.071 57 T CA 1.060 63.076 62.100 -0.140 0.000 1.132 57 T CB -0.135 68.659 68.868 -0.124 0.000 0.878 57 T HN 0.242 nan 8.240 nan 0.000 0.479 58 A N 1.451 124.002 122.820 -0.449 0.000 1.841 58 A HA -0.072 4.248 4.320 -0.001 0.000 0.216 58 A C 1.948 179.264 177.584 -0.446 0.000 1.199 58 A CA 1.549 53.194 52.037 -0.653 0.000 0.621 58 A CB -1.220 16.983 19.000 -1.328 0.000 0.835 58 A HN 0.484 nan 8.150 nan 0.000 0.445 59 F N 0.272 120.051 119.950 -0.284 0.000 2.126 59 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 59 F C 2.479 178.220 175.800 -0.098 0.000 1.096 59 F CA 1.772 59.648 58.000 -0.206 0.000 1.255 59 F CB -0.393 38.362 39.000 -0.408 0.000 0.997 59 F HN 0.321 nan 8.300 nan 0.000 0.479 60 E N -0.103 120.139 120.200 0.071 0.000 2.267 60 E HA -0.209 4.141 4.350 -0.001 0.000 0.197 60 E C 1.557 178.170 176.600 0.022 0.000 0.998 60 E CA 1.011 57.441 56.400 0.050 0.000 0.830 60 E CB -0.278 29.433 29.700 0.018 0.000 0.751 60 E HN 0.479 nan 8.360 nan 0.000 0.491 61 N N -1.122 117.566 118.700 -0.020 0.000 2.405 61 N HA -0.007 4.733 4.740 -0.001 0.000 0.175 61 N C 1.269 176.775 175.510 -0.007 0.000 1.051 61 N CA 1.069 54.106 53.050 -0.021 0.000 0.899 61 N CB 1.501 39.959 38.487 -0.048 0.000 1.000 61 N HN 0.310 nan 8.380 nan 0.000 0.451 62 G N -0.112 108.687 108.800 -0.002 0.000 3.259 62 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.217 62 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.217 62 G C 0.143 175.060 174.900 0.028 0.000 0.993 62 G CA -0.051 45.066 45.100 0.028 0.000 0.836 62 G HN 0.447 nan 8.290 nan 0.000 0.514 63 A N 0.651 123.405 122.820 -0.109 0.000 2.622 63 A HA 0.461 4.781 4.320 -0.001 0.000 0.235 63 A C 1.662 179.309 177.584 0.105 0.000 1.013 63 A CA 1.728 53.629 52.037 -0.227 0.000 0.765 63 A CB 0.273 18.704 19.000 -0.949 0.000 0.921 63 A HN 1.850 nan 8.150 nan 0.000 0.506 64 A N 2.208 125.111 122.820 0.138 0.000 1.993 64 A HA 0.504 4.823 4.320 -0.001 0.000 0.207 64 A C 0.869 178.663 177.584 0.350 0.000 1.224 64 A CA 1.222 53.412 52.037 0.254 0.000 0.749 64 A CB 0.011 19.093 19.000 0.137 0.000 0.884 64 A HN 1.963 nan 8.150 nan 0.000 0.467 65 V N -1.025 119.027 119.914 0.230 0.000 3.087 65 V HA 0.671 4.790 4.120 -0.001 0.000 0.306 65 V C -1.194 174.978 176.094 0.131 0.000 1.187 65 V CA 0.224 62.649 62.300 0.209 0.000 0.999 65 V CB 2.171 34.036 31.823 0.071 0.000 1.049 65 V HN 0.342 nan 8.190 nan 0.000 0.431 66 T N 5.463 120.141 114.554 0.208 0.000 2.886 66 T HA 0.608 4.958 4.350 -0.001 0.000 0.292 66 T C -0.806 174.010 174.700 0.194 0.000 1.012 66 T CA -0.490 61.722 62.100 0.187 0.000 0.982 66 T CB 1.140 70.159 68.868 0.252 0.000 1.018 66 T HN 0.714 nan 8.240 nan 0.000 0.451 67 L N 3.279 124.579 121.223 0.129 0.000 2.436 67 L HA 0.678 5.017 4.340 -0.001 0.000 0.265 67 L C 0.409 177.415 176.870 0.226 0.000 1.168 67 L CA -0.337 54.574 54.840 0.119 0.000 0.815 67 L CB 1.500 43.574 42.059 0.025 0.000 1.109 67 L HN 0.746 nan 8.230 nan 0.000 0.462 68 S N 0.259 116.122 115.700 0.272 0.000 2.565 68 S HA 0.217 4.686 4.470 -0.001 0.000 0.274 68 S C -0.400 174.359 174.600 0.266 0.000 1.144 68 S CA -0.678 57.745 58.200 0.372 0.000 0.849 68 S CB 1.458 64.835 63.200 0.294 0.000 1.103 68 S HN 0.713 nan 8.310 nan 0.000 0.455 69 E N 1.611 121.920 120.200 0.181 0.000 2.476 69 E HA 0.206 4.556 4.350 -0.001 0.000 0.196 69 E C -0.054 176.538 176.600 -0.014 0.000 1.029 69 E CA -0.032 56.424 56.400 0.093 0.000 0.896 69 E CB 0.274 30.061 29.700 0.144 0.000 1.012 69 E HN 0.588 nan 8.360 nan 0.000 0.475 70 K N 0.128 120.483 120.400 -0.075 0.000 2.556 70 K HA 0.311 4.630 4.320 -0.001 0.000 0.274 70 K C -0.806 175.716 176.600 -0.130 0.000 0.966 70 K CA -0.981 55.252 56.287 -0.089 0.000 0.865 70 K CB 1.402 33.799 32.500 -0.172 0.000 1.444 70 K HN -0.320 nan 8.250 nan 0.000 0.433 71 E N 1.239 121.350 120.200 -0.147 0.000 2.502 71 E HA -0.016 4.334 4.350 -0.001 0.000 0.261 71 E C 0.489 176.787 176.600 -0.504 0.000 0.974 71 E CA 0.090 56.269 56.400 -0.368 0.000 0.936 71 E CB 1.002 30.614 29.700 -0.146 0.000 0.926 71 E HN 0.486 nan 8.360 nan 0.000 0.459 72 V N 1.055 120.408 119.914 -0.935 0.000 3.621 72 V HA -0.087 4.032 4.120 -0.001 0.000 0.263 72 V C 0.120 176.098 176.094 -0.194 0.000 1.272 72 V CA 0.683 62.719 62.300 -0.439 0.000 1.080 72 V CB -0.438 31.201 31.823 -0.306 0.000 0.816 72 V HN 0.888 nan 8.190 nan 0.000 0.451 73 S N 2.280 117.864 115.700 -0.194 0.000 3.452 73 S HA -0.282 4.187 4.470 -0.001 0.000 0.850 73 S C 0.339 174.925 174.600 -0.023 0.000 1.095 73 S CA 0.424 58.602 58.200 -0.037 0.000 1.136 73 S CB -1.376 61.797 63.200 -0.045 0.000 1.088 73 S HN 0.747 nan 8.310 nan 0.000 0.306 74 N N 0.922 119.607 118.700 -0.024 0.000 2.829 74 N HA -0.169 4.571 4.740 -0.001 0.000 0.250 74 N C -0.451 174.779 175.510 -0.467 0.000 1.090 74 N CA 1.790 54.721 53.050 -0.197 0.000 0.781 74 N CB -1.358 36.974 38.487 -0.260 0.000 1.124 74 N HN 0.987 nan 8.380 nan 0.000 0.559 75 H N -1.673 117.421 119.070 0.039 0.000 3.079 75 H HA 0.280 4.835 4.556 -0.001 0.000 0.356 75 H C -2.672 172.689 175.328 0.055 0.000 1.221 75 H CA -1.187 54.758 56.048 -0.172 0.000 1.185 75 H CB 2.006 31.362 29.762 -0.676 0.000 1.882 75 H HN -0.225 nan 8.280 nan 0.000 0.543 76 P HA 0.050 nan 4.420 nan 0.000 0.268 76 P C -0.984 176.136 177.300 -0.299 0.000 1.282 76 P CA 0.254 62.949 63.100 -0.676 0.000 0.880 76 P CB -0.609 31.047 31.700 -0.073 0.000 0.971 77 Y N 2.131 122.016 120.300 -0.692 0.000 2.499 77 Y HA 0.702 5.251 4.550 -0.001 0.000 0.347 77 Y C -0.998 174.789 175.900 -0.188 0.000 0.987 77 Y CA -2.018 55.959 58.100 -0.204 0.000 1.044 77 Y CB 1.184 39.631 38.460 -0.021 0.000 1.245 77 Y HN 0.065 nan 8.280 nan 0.000 0.461 78 I N 4.930 125.424 120.570 -0.126 0.000 2.328 78 I HA 0.232 4.402 4.170 -0.001 0.000 0.287 78 I C -0.986 175.142 176.117 0.018 0.000 1.012 78 I CA -0.816 60.399 61.300 -0.141 0.000 1.195 78 I CB 1.459 39.431 38.000 -0.045 0.000 1.350 78 I HN 0.572 nan 8.210 nan 0.000 0.464 79 L N 9.787 131.005 121.223 -0.008 0.000 2.315 79 L HA 0.494 4.833 4.340 -0.001 0.000 0.283 79 L C -0.183 176.746 176.870 0.098 0.000 1.089 79 L CA 0.137 55.069 54.840 0.153 0.000 0.833 79 L CB 0.888 43.086 42.059 0.231 0.000 1.170 79 L HN 0.463 nan 8.230 nan 0.000 0.442 80 V N 1.830 121.811 119.914 0.111 0.000 3.102 80 V HA 0.537 4.656 4.120 -0.001 0.000 0.312 80 V C 0.520 176.666 176.094 0.086 0.000 1.135 80 V CA -0.634 61.716 62.300 0.084 0.000 1.022 80 V CB 1.919 33.787 31.823 0.075 0.000 1.056 80 V HN 0.690 nan 8.190 nan 0.000 0.436 81 D N 0.824 121.265 120.400 0.068 0.000 2.218 81 D HA 0.005 4.645 4.640 -0.001 0.000 0.204 81 D C 0.035 176.377 176.300 0.070 0.000 0.976 81 D CA 2.445 56.483 54.000 0.063 0.000 0.853 81 D CB 0.388 41.217 40.800 0.048 0.000 0.939 81 D HN 0.902 nan 8.370 nan 0.000 0.481 82 D N -1.557 118.888 120.400 0.074 0.000 2.804 82 D HA 0.036 4.676 4.640 -0.001 0.000 0.209 82 D C 0.891 177.234 176.300 0.072 0.000 1.314 82 D CA -0.463 53.580 54.000 0.073 0.000 0.894 82 D CB 1.423 42.255 40.800 0.054 0.000 1.615 82 D HN -0.325 nan 8.370 nan 0.000 0.571 83 V N 3.264 123.215 119.914 0.062 0.000 2.287 83 V HA -0.176 3.944 4.120 -0.001 0.000 0.248 83 V C 2.363 178.490 176.094 0.055 0.000 1.053 83 V CA 1.569 63.887 62.300 0.030 0.000 1.027 83 V CB -0.691 31.090 31.823 -0.070 0.000 0.646 83 V HN 0.643 nan 8.190 nan 0.000 0.447 84 L N 0.063 121.312 121.223 0.043 0.000 2.083 84 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 84 L C 2.454 179.410 176.870 0.145 0.000 1.083 84 L CA 2.412 57.317 54.840 0.109 0.000 0.752 84 L CB -0.868 41.222 42.059 0.052 0.000 0.899 84 L HN 0.350 nan 8.230 nan 0.000 0.433 85 T N -0.443 114.167 114.554 0.093 0.000 2.821 85 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 85 T C 1.886 176.641 174.700 0.093 0.000 1.046 85 T CA 1.179 63.327 62.100 0.080 0.000 1.139 85 T CB -0.405 68.498 68.868 0.058 0.000 0.871 85 T HN 0.515 nan 8.240 nan 0.000 0.454 86 A N 1.099 123.982 122.820 0.106 0.000 1.898 86 A HA -0.001 4.319 4.320 -0.001 0.000 0.216 86 A C 1.982 179.664 177.584 0.164 0.000 1.181 86 A CA 1.129 53.230 52.037 0.106 0.000 0.620 86 A CB -0.923 18.134 19.000 0.095 0.000 0.819 86 A HN 0.442 nan 8.150 nan 0.000 0.442 87 F N 0.896 120.858 119.950 0.019 0.000 2.171 87 F HA -0.179 4.347 4.527 -0.001 0.000 0.300 87 F C 2.390 178.220 175.800 0.051 0.000 1.090 87 F CA 1.907 59.926 58.000 0.031 0.000 1.293 87 F CB -0.610 38.414 39.000 0.039 0.000 1.013 87 F HN 0.350 nan 8.300 nan 0.000 0.486 88 Q N -0.366 119.472 119.800 0.064 0.000 1.967 88 Q HA -0.184 4.156 4.340 -0.001 0.000 0.202 88 Q C 2.374 178.359 176.000 -0.025 0.000 0.985 88 Q CA 2.163 57.942 55.803 -0.039 0.000 0.839 88 Q CB -0.601 28.151 28.738 0.024 0.000 0.906 88 Q HN 0.282 nan 8.270 nan 0.000 0.423 89 S N 1.213 116.929 115.700 0.027 0.000 2.400 89 S HA -0.206 4.264 4.470 -0.001 0.000 0.234 89 S C 1.836 176.474 174.600 0.064 0.000 1.049 89 S CA 1.284 59.510 58.200 0.043 0.000 1.039 89 S CB -0.367 62.857 63.200 0.040 0.000 0.856 89 S HN 0.250 nan 8.310 nan 0.000 0.465 90 L N 1.424 122.673 121.223 0.042 0.000 2.093 90 L HA 0.028 4.368 4.340 -0.001 0.000 0.208 90 L C 2.296 179.226 176.870 0.100 0.000 1.085 90 L CA 1.739 56.622 54.840 0.071 0.000 0.755 90 L CB -0.878 41.210 42.059 0.048 0.000 0.904 90 L HN 0.242 nan 8.230 nan 0.000 0.435 91 A N -1.668 121.131 122.820 -0.035 0.000 1.897 91 A HA -0.181 4.139 4.320 -0.001 0.000 0.215 91 A C 2.488 180.114 177.584 0.071 0.000 1.181 91 A CA 1.647 53.670 52.037 -0.023 0.000 0.620 91 A CB -1.117 17.788 19.000 -0.159 0.000 0.821 91 A HN 0.499 nan 8.150 nan 0.000 0.443 92 S N -1.572 114.158 115.700 0.051 0.000 2.365 92 S HA -0.260 4.209 4.470 -0.001 0.000 0.225 92 S C 1.920 176.575 174.600 0.091 0.000 1.039 92 S CA 1.992 60.224 58.200 0.053 0.000 1.033 92 S CB -0.607 62.621 63.200 0.047 0.000 0.887 92 S HN 0.689 nan 8.310 nan 0.000 0.447 93 Y N 0.413 120.728 120.300 0.025 0.000 2.145 93 Y HA -0.182 4.367 4.550 -0.001 0.000 0.286 93 Y C 2.169 178.108 175.900 0.065 0.000 1.145 93 Y CA 2.143 60.266 58.100 0.037 0.000 1.148 93 Y CB -0.980 37.508 38.460 0.046 0.000 0.981 93 Y HN 0.422 nan 8.280 nan 0.000 0.507 94 Y N 0.555 120.838 120.300 -0.028 0.000 2.165 94 Y HA -0.275 4.274 4.550 -0.001 0.000 0.286 94 Y C 2.210 178.003 175.900 -0.178 0.000 1.155 94 Y CA 1.879 59.901 58.100 -0.131 0.000 1.164 94 Y CB -0.652 37.799 38.460 -0.015 0.000 0.978 94 Y HN 0.208 nan 8.280 nan 0.000 0.513 95 L N -0.335 120.845 121.223 -0.073 0.000 2.187 95 L HA -0.239 4.101 4.340 -0.001 0.000 0.213 95 L C 2.156 178.907 176.870 -0.198 0.000 1.100 95 L CA 1.690 56.452 54.840 -0.129 0.000 0.765 95 L CB -0.416 41.612 42.059 -0.052 0.000 0.904 95 L HN 0.298 nan 8.230 nan 0.000 0.437 96 E N -0.311 119.753 120.200 -0.227 0.000 2.158 96 E HA -0.200 4.150 4.350 -0.001 0.000 0.191 96 E C 2.048 178.462 176.600 -0.309 0.000 0.982 96 E CA 0.619 56.879 56.400 -0.233 0.000 0.823 96 E CB 0.112 29.686 29.700 -0.209 0.000 0.766 96 E HN 0.304 nan 8.360 nan 0.000 0.468 97 K N 0.473 120.598 120.400 -0.459 0.000 2.305 97 K HA -0.030 4.290 4.320 -0.001 0.000 0.199 97 K C 1.528 177.898 176.600 -0.383 0.000 1.047 97 K CA 1.157 57.178 56.287 -0.444 0.000 0.976 97 K CB 0.293 32.448 32.500 -0.576 0.000 0.765 97 K HN -0.002 nan 8.250 nan 0.000 0.474 98 T N -0.132 114.157 114.554 -0.442 0.000 3.009 98 T HA -0.092 4.257 4.350 -0.001 0.000 0.258 98 T C 0.827 175.389 174.700 -0.231 0.000 1.063 98 T CA 1.193 63.065 62.100 -0.380 0.000 1.139 98 T CB -0.231 68.368 68.868 -0.450 0.000 0.890 98 T HN 0.546 nan 8.240 nan 0.000 0.471 99 T N 0.293 114.723 114.554 -0.207 0.000 4.210 99 T HA -0.222 4.127 4.350 -0.001 0.000 0.329 99 T C 0.156 174.780 174.700 -0.127 0.000 0.793 99 T CA 0.451 62.461 62.100 -0.150 0.000 1.935 99 T CB -2.728 66.064 68.868 -0.126 0.000 1.918 99 T HN 0.449 nan 8.240 nan 0.000 0.875 100 V N 0.647 120.484 119.914 -0.129 0.000 2.881 100 V HA 0.442 4.561 4.120 -0.001 0.000 0.303 100 V C 0.315 176.352 176.094 -0.094 0.000 1.070 100 V CA -0.450 61.797 62.300 -0.088 0.000 1.074 100 V CB 1.053 32.839 31.823 -0.061 0.000 1.012 100 V HN 0.521 nan 8.190 nan 0.000 0.482 101 D N 4.480 124.833 120.400 -0.080 0.000 2.348 101 D HA 0.282 4.922 4.640 -0.001 0.000 0.253 101 D C -0.363 175.822 176.300 -0.192 0.000 1.161 101 D CA 0.232 54.124 54.000 -0.180 0.000 0.876 101 D CB 1.628 42.329 40.800 -0.165 0.000 1.160 101 D HN 0.382 nan 8.370 nan 0.000 0.459 102 V N 3.613 123.327 119.914 -0.332 0.000 2.427 102 V HA 0.325 4.445 4.120 -0.001 0.000 0.286 102 V C -0.353 175.472 176.094 -0.447 0.000 1.034 102 V CA -0.606 61.564 62.300 -0.217 0.000 0.893 102 V CB 0.735 32.486 31.823 -0.120 0.000 0.982 102 V HN 0.306 nan 8.190 nan 0.000 0.452 103 F N 3.401 123.346 119.950 -0.007 0.000 2.403 103 F HA 0.728 5.255 4.527 -0.001 0.000 0.355 103 F C 0.503 176.308 175.800 0.010 0.000 1.119 103 F CA -0.512 57.488 58.000 0.001 0.000 1.007 103 F CB 1.554 40.554 39.000 0.001 0.000 1.194 103 F HN 0.526 nan 8.300 nan 0.000 0.443 104 A N 3.069 125.959 122.820 0.117 0.000 2.306 104 A HA 0.885 5.204 4.320 -0.001 0.000 0.314 104 A C -0.910 176.735 177.584 0.102 0.000 1.164 104 A CA -0.591 51.499 52.037 0.088 0.000 0.822 104 A CB 1.044 20.070 19.000 0.044 0.000 1.130 104 A HN 0.564 nan 8.150 nan 0.000 0.496 105 V N 0.881 120.847 119.914 0.085 0.000 2.808 105 V HA 0.649 4.769 4.120 -0.001 0.000 0.308 105 V C -0.254 175.878 176.094 0.064 0.000 1.099 105 V CA -0.362 61.985 62.300 0.078 0.000 0.920 105 V CB 2.308 34.176 31.823 0.075 0.000 1.014 105 V HN 1.001 nan 8.190 nan 0.000 0.425 106 T N 2.290 116.882 114.554 0.063 0.000 2.847 106 T HA 0.720 5.070 4.350 -0.001 0.000 0.291 106 T C -0.273 174.456 174.700 0.047 0.000 0.998 106 T CA 0.378 62.509 62.100 0.052 0.000 0.967 106 T CB 0.688 69.586 68.868 0.051 0.000 0.954 106 T HN 1.839 nan 8.240 nan 0.000 0.441 107 G N 3.217 112.038 108.800 0.035 0.000 2.594 107 G HA2 0.033 3.993 3.960 -0.001 0.000 0.422 107 G HA3 0.033 3.993 3.960 -0.001 0.000 0.422 107 G C 0.464 175.380 174.900 0.027 0.000 1.190 107 G CA 0.203 45.320 45.100 0.028 0.000 1.234 107 G HN 0.867 nan 8.290 nan 0.000 0.584 108 S N 1.844 117.556 115.700 0.019 0.000 2.380 108 S HA -0.082 4.387 4.470 -0.001 0.000 0.217 108 S C 1.720 176.329 174.600 0.015 0.000 1.036 108 S CA 2.719 60.929 58.200 0.016 0.000 1.050 108 S CB -0.197 63.009 63.200 0.010 0.000 1.016 108 S HN 2.450 nan 8.310 nan 0.000 0.419 109 N N -1.967 116.730 118.700 -0.005 0.000 2.722 109 N HA -0.060 4.679 4.740 -0.001 0.000 0.235 109 N C 0.396 175.876 175.510 -0.050 0.000 0.608 109 N CA 2.350 55.375 53.050 -0.041 0.000 1.802 109 N CB -1.386 37.097 38.487 -0.006 0.000 1.754 109 N HN 0.788 nan 8.380 nan 0.000 0.336 110 G N -1.080 107.710 108.800 -0.016 0.000 3.420 110 G HA2 0.185 4.145 3.960 -0.001 0.000 0.142 110 G HA3 0.185 4.145 3.960 -0.001 0.000 0.142 110 G C 0.178 175.117 174.900 0.065 0.000 1.209 110 G CA 0.622 45.726 45.100 0.007 0.000 1.454 110 G HN 0.431 nan 8.290 nan 0.000 0.728 111 K N 0.295 120.770 120.400 0.125 0.000 2.032 111 K HA -0.086 4.233 4.320 -0.001 0.000 0.218 111 K C 0.436 177.091 176.600 0.093 0.000 1.054 111 K CA 2.032 58.396 56.287 0.128 0.000 0.941 111 K CB -0.436 32.172 32.500 0.180 0.000 0.720 111 K HN 0.528 nan 8.250 nan 0.000 0.449 112 T N -0.386 114.233 114.554 0.108 0.000 3.176 112 T HA 0.140 4.489 4.350 -0.001 0.000 0.337 112 T C -0.346 174.401 174.700 0.077 0.000 0.957 112 T CA -0.985 61.157 62.100 0.070 0.000 1.092 112 T CB 1.053 69.951 68.868 0.049 0.000 1.018 112 T HN 0.219 nan 8.240 nan 0.000 0.473 113 T N 0.775 115.365 114.554 0.060 0.000 2.939 113 T HA 0.084 4.434 4.350 -0.001 0.000 0.319 113 T C 1.557 176.290 174.700 0.054 0.000 1.082 113 T CA 0.153 62.285 62.100 0.054 0.000 1.133 113 T CB 0.381 69.269 68.868 0.033 0.000 1.019 113 T HN 0.499 nan 8.240 nan 0.000 0.548 114 T N 1.332 115.916 114.554 0.050 0.000 2.849 114 T HA -0.105 4.244 4.350 -0.001 0.000 0.270 114 T C 1.803 176.528 174.700 0.042 0.000 1.066 114 T CA 1.330 63.456 62.100 0.044 0.000 1.130 114 T CB -0.211 68.671 68.868 0.024 0.000 0.864 114 T HN 0.745 nan 8.240 nan 0.000 0.481 115 K N 0.976 121.399 120.400 0.037 0.000 2.057 115 K HA -0.080 4.239 4.320 -0.001 0.000 0.206 115 K C 0.549 177.161 176.600 0.020 0.000 1.050 115 K CA 1.024 57.328 56.287 0.028 0.000 0.935 115 K CB -0.038 32.475 32.500 0.023 0.000 0.715 115 K HN 0.297 nan 8.250 nan 0.000 0.439 119 A N -0.151 122.640 122.820 -0.048 0.000 1.883 119 A HA -0.261 4.059 4.320 -0.001 0.000 0.217 119 A C 2.098 179.654 177.584 -0.047 0.000 1.186 119 A CA 2.326 54.327 52.037 -0.060 0.000 0.624 119 A CB -1.183 17.798 19.000 -0.031 0.000 0.822 119 A HN 0.791 nan 8.150 nan 0.000 0.444 120 H N 0.072 119.078 119.070 -0.105 0.000 2.321 120 H HA -0.144 4.412 4.556 -0.001 0.000 0.295 120 H C 1.793 177.008 175.328 -0.188 0.000 1.102 120 H CA 2.302 58.268 56.048 -0.136 0.000 1.266 120 H CB -0.228 29.432 29.762 -0.170 0.000 1.363 120 H HN 0.401 nan 8.280 nan 0.000 0.492 121 L N -0.329 120.827 121.223 -0.112 0.000 2.056 121 L HA -0.162 4.177 4.340 -0.001 0.000 0.207 121 L C 2.507 179.297 176.870 -0.134 0.000 1.078 121 L CA 0.969 55.703 54.840 -0.177 0.000 0.749 121 L CB -0.517 41.437 42.059 -0.176 0.000 0.901 121 L HN 0.322 nan 8.230 nan 0.000 0.433 122 L N -0.577 120.580 121.223 -0.111 0.000 2.191 122 L HA -0.161 4.179 4.340 -0.001 0.000 0.212 122 L C 2.679 179.553 176.870 0.006 0.000 1.103 122 L CA 0.739 55.558 54.840 -0.035 0.000 0.769 122 L CB -0.450 41.527 42.059 -0.137 0.000 0.908 122 L HN 0.240 nan 8.230 nan 0.000 0.438 123 S N -0.541 115.109 115.700 -0.084 0.000 2.383 123 S HA -0.181 4.288 4.470 -0.001 0.000 0.227 123 S C 2.095 176.624 174.600 -0.118 0.000 1.026 123 S CA 1.735 59.882 58.200 -0.089 0.000 0.981 123 S CB -0.444 62.663 63.200 -0.156 0.000 0.818 123 S HN 0.657 nan 8.310 nan 0.000 0.472 124 T N 0.452 114.908 114.554 -0.163 0.000 2.848 124 T HA -0.144 4.205 4.350 -0.001 0.000 0.269 124 T C 1.562 176.157 174.700 -0.176 0.000 1.081 124 T CA 1.294 63.300 62.100 -0.156 0.000 1.125 124 T CB -0.176 68.602 68.868 -0.150 0.000 0.848 124 T HN 0.397 nan 8.240 nan 0.000 0.503 125 R N -1.472 118.884 120.500 -0.240 0.000 2.320 125 R HA 0.298 4.638 4.340 -0.001 0.000 0.193 125 R C -0.289 175.737 176.300 -0.458 0.000 0.885 125 R CA -0.021 55.814 56.100 -0.442 0.000 1.085 125 R CB 0.667 30.502 30.300 -0.776 0.000 1.253 125 R HN 0.403 nan 8.270 nan 0.000 0.636 126 Y N 1.417 121.690 120.300 -0.045 0.000 2.487 126 Y HA 0.350 4.899 4.550 -0.001 0.000 0.337 126 Y C -0.155 175.732 175.900 -0.022 0.000 1.076 126 Y CA -1.161 56.924 58.100 -0.025 0.000 1.115 126 Y CB 0.889 39.342 38.460 -0.012 0.000 1.235 126 Y HN -0.373 nan 8.280 nan 0.000 0.468 127 K N 1.933 122.431 120.400 0.164 0.000 2.237 127 K HA 0.134 4.454 4.320 -0.001 0.000 0.283 127 K C 0.149 176.818 176.600 0.115 0.000 1.080 127 K CA -0.125 56.221 56.287 0.097 0.000 0.965 127 K CB -0.045 32.496 32.500 0.068 0.000 1.098 127 K HN 0.712 nan 8.250 nan 0.000 0.434 128 T N 0.968 115.587 114.554 0.108 0.000 2.952 128 T HA 0.397 4.747 4.350 -0.001 0.000 0.286 128 T C -1.282 173.530 174.700 0.187 0.000 1.024 128 T CA -0.636 61.534 62.100 0.118 0.000 1.029 128 T CB 0.821 69.723 68.868 0.057 0.000 1.094 128 T HN 0.453 nan 8.240 nan 0.000 0.515 129 Y N 1.380 121.700 120.300 0.034 0.000 2.479 129 Y HA 0.562 5.112 4.550 -0.001 0.000 0.338 129 Y C -0.911 175.017 175.900 0.046 0.000 1.055 129 Y CA -1.059 57.063 58.100 0.036 0.000 1.023 129 Y CB 1.588 40.073 38.460 0.041 0.000 1.287 129 Y HN 1.010 nan 8.280 nan 0.000 0.447 130 K N 1.931 121.990 120.400 -0.568 0.000 2.395 130 K HA 0.617 4.936 4.320 -0.001 0.000 0.245 130 K C -1.016 175.295 176.600 -0.482 0.000 1.017 130 K CA -1.109 54.951 56.287 -0.377 0.000 0.852 130 K CB 1.591 33.981 32.500 -0.184 0.000 1.311 130 K HN 0.519 nan 8.250 nan 0.000 0.452 131 T N 2.756 117.191 114.554 -0.199 0.000 2.831 131 T HA -0.015 4.334 4.350 -0.001 0.000 0.291 131 T C -0.318 174.309 174.700 -0.121 0.000 0.981 131 T CA 0.089 62.127 62.100 -0.102 0.000 1.174 131 T CB 0.085 68.960 68.868 0.012 0.000 0.929 131 T HN 0.287 nan 8.240 nan 0.000 0.532 132 Q N 2.722 122.447 119.800 -0.124 0.000 2.294 132 Q HA 0.454 4.794 4.340 -0.001 0.000 0.257 132 Q C 1.187 177.203 176.000 0.027 0.000 0.955 132 Q CA 0.379 56.127 55.803 -0.092 0.000 0.936 132 Q CB 1.053 29.720 28.738 -0.119 0.000 1.188 132 Q HN 1.011 nan 8.270 nan 0.000 0.420 133 G N 4.150 112.950 108.800 -0.000 0.000 2.565 133 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.295 133 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.295 133 G C 0.248 175.168 174.900 0.034 0.000 1.165 133 G CA 0.317 45.420 45.100 0.005 0.000 0.977 133 G HN 0.763 nan 8.290 nan 0.000 0.546 134 N N 0.136 118.878 118.700 0.070 0.000 2.338 134 N HA 0.186 4.926 4.740 -0.001 0.000 0.251 134 N C 0.078 175.616 175.510 0.047 0.000 1.199 134 N CA -0.234 52.835 53.050 0.033 0.000 0.879 134 N CB 0.297 38.775 38.487 -0.016 0.000 1.159 134 N HN 0.569 nan 8.380 nan 0.000 0.514 135 Y N 2.394 122.691 120.300 -0.005 0.000 3.028 135 Y HA 0.053 4.603 4.550 -0.001 0.000 0.381 135 Y C 0.934 176.859 175.900 0.040 0.000 1.139 135 Y CA -0.291 57.824 58.100 0.025 0.000 2.013 135 Y CB -0.461 38.036 38.460 0.061 0.000 2.146 135 Y HN 0.298 nan 8.280 nan 0.000 0.412 136 N N -0.713 118.048 118.700 0.102 0.000 2.328 136 N HA -0.005 4.735 4.740 -0.001 0.000 0.247 136 N C -0.556 174.987 175.510 0.055 0.000 1.165 136 N CA -0.308 52.792 53.050 0.082 0.000 0.873 136 N CB -0.340 38.182 38.487 0.058 0.000 1.125 136 N HN 0.323 nan 8.380 nan 0.000 0.513 137 N N 0.074 118.798 118.700 0.039 0.000 2.813 137 N HA 0.055 4.794 4.740 -0.001 0.000 0.320 137 N C 0.720 176.255 175.510 0.041 0.000 1.315 137 N CA -0.418 52.644 53.050 0.019 0.000 0.871 137 N CB 0.580 39.048 38.487 -0.031 0.000 1.241 137 N HN 0.112 nan 8.380 nan 0.000 0.602 138 E N -0.334 119.882 120.200 0.028 0.000 2.455 138 E HA -0.138 4.211 4.350 -0.001 0.000 0.202 138 E C 0.653 177.299 176.600 0.077 0.000 1.045 138 E CA 1.076 57.503 56.400 0.044 0.000 0.872 138 E CB -0.245 29.474 29.700 0.030 0.000 0.792 138 E HN 0.603 nan 8.360 nan 0.000 0.542 139 I N 0.391 121.001 120.570 0.067 0.000 3.300 139 I HA 0.134 4.304 4.170 -0.001 0.000 0.279 139 I C 2.436 178.746 176.117 0.321 0.000 1.172 139 I CA 0.936 62.325 61.300 0.149 0.000 1.431 139 I CB -0.160 37.776 38.000 -0.107 0.000 1.240 139 I HN 0.156 nan 8.210 nan 0.000 0.453 140 G N 0.665 109.599 108.800 0.223 0.000 2.408 140 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.217 140 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.217 140 G C 1.715 176.875 174.900 0.435 0.000 1.150 140 G CA 0.616 46.004 45.100 0.481 0.000 0.776 140 G HN 0.266 nan 8.290 nan 0.000 0.542 141 L N 0.820 122.188 121.223 0.241 0.000 1.976 141 L HA 0.013 4.352 4.340 -0.001 0.000 0.209 141 L C 0.007 176.956 176.870 0.132 0.000 1.071 141 L CA 1.374 56.313 54.840 0.165 0.000 0.746 141 L CB -0.521 41.594 42.059 0.094 0.000 0.890 141 L HN 0.127 nan 8.230 nan 0.000 0.432 142 P HA -0.235 nan 4.420 nan 0.000 0.217 142 P C 0.919 178.111 177.300 -0.179 0.000 1.148 142 P CA 1.462 64.435 63.100 -0.211 0.000 0.828 142 P CB -0.134 31.285 31.700 -0.467 0.000 0.783 143 Y N 0.259 120.625 120.300 0.111 0.000 2.133 143 Y HA -0.207 4.343 4.550 -0.001 0.000 0.287 143 Y C 2.212 178.236 175.900 0.206 0.000 1.134 143 Y CA 2.104 60.413 58.100 0.349 0.000 1.133 143 Y CB -1.082 37.705 38.460 0.545 0.000 0.987 143 Y HN -0.110 nan 8.280 nan 0.000 0.502 144 T N -0.063 114.681 114.554 0.316 0.000 2.652 144 T HA -0.228 4.122 4.350 -0.001 0.000 0.267 144 T C 2.042 176.883 174.700 0.236 0.000 1.039 144 T CA 1.905 64.153 62.100 0.246 0.000 1.153 144 T CB -0.944 68.045 68.868 0.202 0.000 0.863 144 T HN 0.203 nan 8.240 nan 0.000 0.428 145 V N 1.778 121.780 119.914 0.147 0.000 2.231 145 V HA -0.178 3.941 4.120 -0.001 0.000 0.248 145 V C 2.548 178.703 176.094 0.102 0.000 1.054 145 V CA 1.748 64.129 62.300 0.135 0.000 1.015 145 V CB -0.821 31.048 31.823 0.077 0.000 0.638 145 V HN 0.449 nan 8.190 nan 0.000 0.444 146 L N -1.458 119.732 121.223 -0.056 0.000 2.261 146 L HA -0.121 4.218 4.340 -0.001 0.000 0.216 146 L C 1.611 178.303 176.870 -0.297 0.000 1.114 146 L CA 0.901 55.579 54.840 -0.270 0.000 0.777 146 L CB -0.637 41.248 42.059 -0.291 0.000 0.910 146 L HN 0.473 nan 8.230 nan 0.000 0.440 150 E N 1.194 121.351 120.200 -0.072 0.000 2.465 150 E HA 0.398 4.748 4.350 -0.001 0.000 0.260 150 E C 0.926 177.506 176.600 -0.034 0.000 0.980 150 E CA 1.555 57.933 56.400 -0.037 0.000 0.927 150 E CB -0.293 29.390 29.700 -0.028 0.000 0.934 150 E HN 0.836 nan 8.360 nan 0.000 0.459 151 G N 3.680 112.460 108.800 -0.033 0.000 2.248 151 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.263 151 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.263 151 G C 0.034 174.929 174.900 -0.009 0.000 1.082 151 G CA 0.252 45.339 45.100 -0.023 0.000 0.863 151 G HN 0.630 nan 8.290 nan 0.000 0.495 152 T N 0.148 114.694 114.554 -0.014 0.000 2.749 152 T HA 0.416 4.766 4.350 -0.001 0.000 0.295 152 T C 1.375 176.089 174.700 0.023 0.000 0.936 152 T CA 0.207 62.319 62.100 0.019 0.000 1.060 152 T CB 1.469 70.354 68.868 0.030 0.000 0.904 152 T HN 0.437 nan 8.240 nan 0.000 0.500 153 E N 1.831 122.061 120.200 0.050 0.000 2.102 153 E HA 0.048 4.398 4.350 -0.001 0.000 0.190 153 E C 0.240 176.855 176.600 0.025 0.000 0.971 153 E CA 0.535 56.952 56.400 0.030 0.000 0.821 153 E CB 0.345 30.088 29.700 0.073 0.000 0.777 153 E HN 0.269 nan 8.360 nan 0.000 0.460 154 K N 1.151 121.597 120.400 0.077 0.000 2.376 154 K HA 0.365 4.685 4.320 -0.001 0.000 0.257 154 K C -1.146 175.566 176.600 0.188 0.000 0.939 154 K CA -0.770 55.613 56.287 0.159 0.000 0.809 154 K CB 2.341 34.860 32.500 0.032 0.000 1.121 154 K HN -0.051 nan 8.250 nan 0.000 0.425 155 L N 3.043 124.423 121.223 0.262 0.000 2.319 155 L HA 0.359 4.698 4.340 -0.001 0.000 0.281 155 L C -1.179 175.842 176.870 0.253 0.000 1.005 155 L CA -0.702 54.269 54.840 0.219 0.000 0.828 155 L CB 1.660 43.827 42.059 0.180 0.000 1.227 155 L HN 0.323 nan 8.230 nan 0.000 0.415 156 V N 6.816 126.819 119.914 0.149 0.000 2.364 156 V HA 0.396 4.516 4.120 -0.001 0.000 0.272 156 V C 0.161 176.302 176.094 0.077 0.000 1.036 156 V CA -0.372 62.010 62.300 0.136 0.000 0.880 156 V CB 0.997 32.842 31.823 0.036 0.000 0.991 156 V HN 0.603 nan 8.190 nan 0.000 0.460 157 L N 4.505 125.788 121.223 0.100 0.000 2.329 157 L HA 0.635 4.974 4.340 -0.001 0.000 0.279 157 L C 0.185 177.094 176.870 0.065 0.000 1.014 157 L CA -0.392 54.490 54.840 0.069 0.000 0.814 157 L CB 2.061 44.163 42.059 0.072 0.000 1.257 157 L HN 0.650 nan 8.230 nan 0.000 0.424 161 Q N -1.014 118.827 119.800 0.068 0.000 2.435 161 Q HA 0.684 5.024 4.340 -0.001 0.000 0.282 161 Q C -1.467 174.629 176.000 0.160 0.000 1.020 161 Q CA -0.965 54.919 55.803 0.134 0.000 0.820 161 Q CB 2.802 31.667 28.738 0.211 0.000 1.436 161 Q HN 0.347 nan 8.270 nan 0.000 0.395 162 D N -0.801 119.683 120.400 0.140 0.000 2.318 162 D HA 0.119 4.758 4.640 -0.001 0.000 0.294 162 D C -0.460 175.735 176.300 -0.176 0.000 1.091 162 D CA 0.431 54.426 54.000 -0.008 0.000 0.883 162 D CB 0.958 41.577 40.800 -0.301 0.000 1.545 162 D HN 0.467 nan 8.370 nan 0.000 0.513 163 H N 0.790 119.900 119.070 0.067 0.000 2.667 163 H HA 0.217 4.773 4.556 -0.001 0.000 0.353 163 H C -0.464 174.700 175.328 -0.274 0.000 1.072 163 H CA -0.865 55.031 56.048 -0.254 0.000 1.214 163 H CB 2.437 32.073 29.762 -0.210 0.000 1.600 163 H HN -0.065 nan 8.280 nan 0.000 0.527 164 L N 2.780 123.684 121.223 -0.530 0.000 2.825 164 L HA 0.169 4.508 4.340 -0.001 0.000 0.278 164 L C 1.043 177.877 176.870 -0.061 0.000 1.125 164 L CA 1.784 56.480 54.840 -0.239 0.000 1.023 164 L CB -0.828 41.038 42.059 -0.321 0.000 1.377 164 L HN 1.057 nan 8.230 nan 0.000 0.471 165 G N 2.457 111.285 108.800 0.046 0.000 2.485 165 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.181 165 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.181 165 G C 0.717 175.685 174.900 0.113 0.000 0.999 165 G CA 0.147 45.278 45.100 0.052 0.000 0.721 165 G HN 0.546 nan 8.290 nan 0.000 0.486 166 D N 0.783 121.253 120.400 0.118 0.000 2.144 166 D HA 0.057 4.697 4.640 -0.001 0.000 0.200 166 D C 2.517 178.883 176.300 0.110 0.000 0.978 166 D CA 0.810 54.876 54.000 0.110 0.000 0.833 166 D CB 0.124 40.989 40.800 0.109 0.000 0.961 166 D HN 0.497 nan 8.370 nan 0.000 0.470 167 I N 0.378 121.024 120.570 0.127 0.000 2.617 167 I HA -0.193 3.977 4.170 -0.001 0.000 0.256 167 I C 2.308 178.480 176.117 0.093 0.000 1.167 167 I CA 0.573 61.933 61.300 0.100 0.000 1.469 167 I CB -0.212 37.848 38.000 0.099 0.000 1.098 167 I HN 0.030 nan 8.210 nan 0.000 0.436 168 H N 1.420 120.514 119.070 0.038 0.000 2.387 168 H HA -0.172 4.383 4.556 -0.001 0.000 0.299 168 H C 2.167 177.509 175.328 0.023 0.000 1.090 168 H CA 1.627 57.691 56.048 0.026 0.000 1.332 168 H CB 0.052 29.824 29.762 0.018 0.000 1.386 168 H HN 0.271 nan 8.280 nan 0.000 0.516 169 L N -0.269 120.985 121.223 0.051 0.000 2.027 169 L HA -0.103 4.237 4.340 -0.001 0.000 0.206 169 L C 2.107 178.948 176.870 -0.048 0.000 1.074 169 L CA 1.172 56.011 54.840 -0.002 0.000 0.745 169 L CB -0.247 41.856 42.059 0.072 0.000 0.898 169 L HN 0.368 nan 8.230 nan 0.000 0.433 170 L N -0.800 120.417 121.223 -0.009 0.000 2.012 170 L HA -0.259 4.081 4.340 -0.001 0.000 0.210 170 L C 2.828 179.677 176.870 -0.035 0.000 1.073 170 L CA 1.605 56.442 54.840 -0.005 0.000 0.748 170 L CB -0.789 41.284 42.059 0.024 0.000 0.891 170 L HN 0.341 nan 8.230 nan 0.000 0.431 171 S N -0.262 115.402 115.700 -0.060 0.000 2.368 171 S HA -0.234 4.235 4.470 -0.001 0.000 0.225 171 S C 1.892 176.422 174.600 -0.116 0.000 1.030 171 S CA 1.639 59.793 58.200 -0.077 0.000 0.999 171 S CB -0.084 63.069 63.200 -0.078 0.000 0.844 171 S HN 0.353 nan 8.310 nan 0.000 0.459 172 E N 0.758 120.839 120.200 -0.197 0.000 2.204 172 E HA -0.015 4.334 4.350 -0.001 0.000 0.195 172 E C 1.883 178.428 176.600 -0.091 0.000 0.990 172 E CA 0.769 57.061 56.400 -0.179 0.000 0.821 172 E CB -0.266 29.273 29.700 -0.267 0.000 0.750 172 E HN 0.597 nan 8.360 nan 0.000 0.477 173 L N -0.918 120.265 121.223 -0.068 0.000 2.068 173 L HA 0.016 4.356 4.340 -0.001 0.000 0.204 173 L C 1.995 178.847 176.870 -0.029 0.000 1.076 173 L CA 1.386 56.205 54.840 -0.035 0.000 0.753 173 L CB -0.178 41.868 42.059 -0.021 0.000 0.910 173 L HN 0.194 nan 8.230 nan 0.000 0.439 174 A N -0.787 122.014 122.820 -0.032 0.000 2.030 174 A HA 0.029 4.348 4.320 -0.001 0.000 0.215 174 A C 1.037 178.591 177.584 -0.050 0.000 1.164 174 A CA 0.107 52.127 52.037 -0.029 0.000 0.697 174 A CB -0.090 18.902 19.000 -0.014 0.000 0.827 174 A HN 0.513 nan 8.150 nan 0.000 0.457 175 R N -1.389 119.077 120.500 -0.058 0.000 3.146 175 R HA -0.113 4.227 4.340 -0.001 0.000 0.250 175 R C -2.518 173.730 176.300 -0.088 0.000 0.912 175 R CA 0.321 56.380 56.100 -0.068 0.000 0.633 175 R CB -2.113 28.147 30.300 -0.066 0.000 1.180 175 R HN 0.354 nan 8.270 nan 0.000 0.464 176 P HA -0.105 nan 4.420 nan 0.000 0.265 176 P C 0.604 177.808 177.300 -0.160 0.000 1.187 176 P CA 0.285 63.312 63.100 -0.121 0.000 0.766 176 P CB 0.667 32.326 31.700 -0.068 0.000 0.820 177 K N 1.226 121.460 120.400 -0.277 0.000 2.243 177 K HA 0.042 4.361 4.320 -0.001 0.000 0.201 177 K C -0.116 176.352 176.600 -0.219 0.000 1.051 177 K CA 0.968 57.088 56.287 -0.277 0.000 0.970 177 K CB 0.349 32.594 32.500 -0.425 0.000 0.755 177 K HN 0.409 nan 8.250 nan 0.000 0.465 178 T N -0.101 114.312 114.554 -0.236 0.000 2.894 178 T HA 0.666 5.016 4.350 -0.001 0.000 0.309 178 T C -1.759 172.952 174.700 0.019 0.000 1.208 178 T CA -0.701 61.368 62.100 -0.052 0.000 1.016 178 T CB 1.939 70.853 68.868 0.078 0.000 1.192 178 T HN 0.238 nan 8.240 nan 0.000 0.491 179 A N 1.715 124.577 122.820 0.071 0.000 2.587 179 A HA 0.945 5.265 4.320 -0.001 0.000 0.293 179 A C -1.716 175.931 177.584 0.105 0.000 1.087 179 A CA -0.694 51.393 52.037 0.084 0.000 0.692 179 A CB 1.249 20.282 19.000 0.055 0.000 1.291 179 A HN 0.779 nan 8.150 nan 0.000 0.407 180 I N 0.672 121.306 120.570 0.107 0.000 2.619 180 I HA 0.484 4.653 4.170 -0.001 0.000 0.292 180 I C -1.251 174.939 176.117 0.122 0.000 1.100 180 I CA -0.928 60.441 61.300 0.115 0.000 1.043 180 I CB 2.414 40.461 38.000 0.078 0.000 1.239 180 I HN 0.335 nan 8.210 nan 0.000 0.420 181 V N 4.123 124.144 119.914 0.177 0.000 2.443 181 V HA 0.223 4.343 4.120 -0.001 0.000 0.293 181 V C 0.747 176.997 176.094 0.260 0.000 1.021 181 V CA -0.251 62.147 62.300 0.164 0.000 0.848 181 V CB 1.620 33.519 31.823 0.127 0.000 0.998 181 V HN 0.973 nan 8.190 nan 0.000 0.424 182 T N 2.774 117.443 114.554 0.191 0.000 3.010 182 T HA 0.239 4.588 4.350 -0.001 0.000 0.252 182 T C 0.865 175.666 174.700 0.169 0.000 1.047 182 T CA 0.612 62.852 62.100 0.234 0.000 1.140 182 T CB 0.147 69.090 68.868 0.124 0.000 0.885 182 T HN 0.717 nan 8.240 nan 0.000 0.464 183 L N 0.050 121.326 121.223 0.088 0.000 0.597 183 L HA -0.126 4.214 4.340 -0.001 0.000 0.356 183 L C -0.773 176.109 176.870 0.021 0.000 1.000 183 L CA 0.419 55.281 54.840 0.036 0.000 1.223 183 L CB 0.001 42.076 42.059 0.027 0.000 0.012 183 L HN 0.628 nan 8.230 nan 0.000 0.096 184 V N 3.303 123.209 119.914 -0.013 0.000 4.318 184 V HA 0.445 4.564 4.120 -0.001 0.000 0.237 184 V C 0.385 176.450 176.094 -0.048 0.000 1.111 184 V CA 0.111 62.397 62.300 -0.023 0.000 1.203 184 V CB 0.564 32.373 31.823 -0.023 0.000 0.787 184 V HN 1.558 nan 8.190 nan 0.000 0.476 185 G N 4.643 113.415 108.800 -0.047 0.000 2.097 185 G HA2 0.424 4.383 3.960 -0.001 0.000 0.256 185 G HA3 0.424 4.383 3.960 -0.001 0.000 0.256 185 G C 0.257 175.113 174.900 -0.073 0.000 1.082 185 G CA 0.906 45.970 45.100 -0.060 0.000 0.956 185 G HN 1.715 nan 8.290 nan 0.000 0.420 186 E N 1.098 121.246 120.200 -0.087 0.000 2.422 186 E HA 0.541 4.891 4.350 -0.001 0.000 0.260 186 E C 1.236 177.758 176.600 -0.131 0.000 1.108 186 E CA 0.370 56.718 56.400 -0.088 0.000 0.943 186 E CB 0.598 30.270 29.700 -0.047 0.000 0.961 186 E HN 1.157 nan 8.360 nan 0.000 0.443 187 A N 0.397 123.059 122.820 -0.264 0.000 2.260 187 A HA 0.155 4.474 4.320 -0.001 0.000 0.208 187 A C 1.648 179.034 177.584 -0.330 0.000 1.588 187 A CA 1.264 53.058 52.037 -0.405 0.000 0.600 187 A CB -0.928 17.624 19.000 -0.746 0.000 1.142 187 A HN 1.069 nan 8.150 nan 0.000 0.494 188 H N 0.838 119.822 119.070 -0.143 0.000 2.562 188 H HA 0.315 4.871 4.556 -0.001 0.000 0.274 188 H C 0.061 175.358 175.328 -0.050 0.000 1.038 188 H CA -0.162 55.811 56.048 -0.125 0.000 1.161 188 H CB -1.813 27.817 29.762 -0.219 0.000 1.318 188 H HN 0.274 nan 8.280 nan 0.000 0.617 189 L N -0.508 120.791 121.223 0.127 0.000 5.090 189 L HA -0.191 4.149 4.340 -0.001 0.000 0.471 189 L C 0.738 177.731 176.870 0.205 0.000 1.241 189 L CA 0.565 55.507 54.840 0.170 0.000 0.601 189 L CB -2.476 39.655 42.059 0.120 0.000 1.240 189 L HN 0.457 nan 8.230 nan 0.000 0.641 190 A N 1.035 123.970 122.820 0.192 0.000 2.609 190 A HA 0.292 4.612 4.320 -0.001 0.000 0.232 190 A C 1.188 178.863 177.584 0.151 0.000 1.041 190 A CA 0.627 52.674 52.037 0.016 0.000 0.753 190 A CB -0.438 18.526 19.000 -0.061 0.000 0.966 190 A HN 0.715 nan 8.150 nan 0.000 0.510 191 F N -1.047 118.987 119.950 0.138 0.000 2.641 191 F HA -0.305 4.221 4.527 -0.001 0.000 0.588 191 F C 0.750 176.636 175.800 0.142 0.000 0.500 191 F CA 2.131 60.218 58.000 0.144 0.000 0.716 191 F CB -2.069 36.941 39.000 0.017 0.000 1.601 191 F HN 0.585 nan 8.300 nan 0.000 0.254 192 F N 0.470 120.560 119.950 0.234 0.000 2.373 192 F HA 0.272 4.798 4.527 -0.001 0.000 0.302 192 F C 1.604 177.470 175.800 0.111 0.000 1.247 192 F CA 0.384 58.476 58.000 0.153 0.000 1.169 192 F CB 0.441 39.503 39.000 0.103 0.000 1.309 192 F HN -0.235 nan 8.300 nan 0.000 0.537 193 K N -0.516 120.072 120.400 0.314 0.000 2.367 193 K HA 0.170 4.489 4.320 -0.001 0.000 0.198 193 K C -1.088 175.610 176.600 0.162 0.000 1.132 193 K CA 0.324 56.718 56.287 0.180 0.000 0.941 193 K CB 0.487 33.048 32.500 0.102 0.000 1.052 193 K HN 0.659 nan 8.250 nan 0.000 0.507 194 D N -1.091 119.429 120.400 0.200 0.000 2.798 194 D HA 0.056 4.696 4.640 -0.001 0.000 0.265 194 D C 0.026 176.388 176.300 0.103 0.000 1.223 194 D CA -0.637 53.433 54.000 0.117 0.000 0.743 194 D CB 0.756 41.606 40.800 0.083 0.000 1.276 194 D HN -0.198 nan 8.370 nan 0.000 0.421 195 R N 0.301 120.830 120.500 0.048 0.000 2.136 195 R HA -0.152 4.187 4.340 -0.001 0.000 0.242 195 R C 2.080 178.421 176.300 0.068 0.000 1.131 195 R CA 2.459 58.575 56.100 0.027 0.000 0.937 195 R CB -0.767 29.540 30.300 0.013 0.000 0.863 195 R HN 0.453 nan 8.270 nan 0.000 0.435 196 S N 0.374 116.136 115.700 0.103 0.000 2.392 196 S HA -0.227 4.242 4.470 -0.001 0.000 0.232 196 S C 1.828 176.534 174.600 0.176 0.000 1.041 196 S CA 1.557 59.865 58.200 0.180 0.000 1.026 196 S CB -0.196 63.111 63.200 0.180 0.000 0.845 196 S HN 0.415 nan 8.310 nan 0.000 0.465 197 E N 0.612 120.901 120.200 0.147 0.000 2.051 197 E HA -0.025 4.325 4.350 -0.001 0.000 0.189 197 E C 1.985 178.729 176.600 0.241 0.000 0.979 197 E CA 0.661 57.163 56.400 0.171 0.000 0.803 197 E CB -0.123 29.733 29.700 0.260 0.000 0.761 197 E HN 0.458 nan 8.360 nan 0.000 0.451 198 I N 1.131 121.769 120.570 0.114 0.000 2.315 198 I HA -0.292 3.877 4.170 -0.001 0.000 0.251 198 I C 2.445 178.503 176.117 -0.098 0.000 1.125 198 I CA 1.084 62.220 61.300 -0.273 0.000 1.392 198 I CB -0.273 37.501 38.000 -0.376 0.000 1.065 198 I HN 0.193 nan 8.210 nan 0.000 0.424 199 A N 0.295 123.119 122.820 0.007 0.000 1.968 199 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 199 A C 2.371 179.957 177.584 0.003 0.000 1.169 199 A CA 1.296 53.376 52.037 0.072 0.000 0.638 199 A CB -0.356 18.764 19.000 0.199 0.000 0.812 199 A HN 0.318 nan 8.150 nan 0.000 0.446 200 K N -0.484 119.751 120.400 -0.274 0.000 2.148 200 K HA -0.073 4.246 4.320 -0.001 0.000 0.204 200 K C 1.888 178.352 176.600 -0.226 0.000 1.050 200 K CA 1.201 57.034 56.287 -0.756 0.000 0.942 200 K CB -0.346 31.621 32.500 -0.890 0.000 0.724 200 K HN 0.398 nan 8.250 nan 0.000 0.446 201 G N 1.140 109.938 108.800 -0.004 0.000 2.408 201 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.215 201 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.215 201 G C 0.411 175.363 174.900 0.087 0.000 1.156 201 G CA 0.097 45.271 45.100 0.124 0.000 0.793 201 G HN 0.171 nan 8.290 nan 0.000 0.535 205 I N 1.449 122.057 120.570 0.063 0.000 2.657 205 I HA -0.207 3.962 4.170 -0.001 0.000 0.261 205 I C 1.901 178.036 176.117 0.029 0.000 1.212 205 I CA 1.469 62.796 61.300 0.044 0.000 1.453 205 I CB 0.222 38.254 38.000 0.053 0.000 1.092 205 I HN 0.312 nan 8.210 nan 0.000 0.452 206 A N -0.171 122.674 122.820 0.041 0.000 2.030 206 A HA -0.100 4.219 4.320 -0.001 0.000 0.215 206 A C 1.802 179.397 177.584 0.019 0.000 1.164 206 A CA 1.010 53.066 52.037 0.031 0.000 0.697 206 A CB -0.385 18.642 19.000 0.045 0.000 0.827 206 A HN 0.393 nan 8.150 nan 0.000 0.457 207 D N 0.999 121.417 120.400 0.031 0.000 2.154 207 D HA -0.128 4.512 4.640 -0.001 0.000 0.190 207 D C 1.426 177.707 176.300 -0.031 0.000 1.003 207 D CA 1.560 55.574 54.000 0.024 0.000 0.849 207 D CB -0.980 39.857 40.800 0.061 0.000 0.942 207 D HN 0.432 nan 8.370 nan 0.000 0.446 211 S N 0.584 116.279 115.700 -0.010 0.000 2.546 211 S HA 0.464 4.934 4.470 -0.001 0.000 0.290 211 S C 1.296 175.894 174.600 -0.004 0.000 1.290 211 S CA 0.905 59.103 58.200 -0.003 0.000 1.069 211 S CB 0.774 63.973 63.200 -0.001 0.000 0.846 211 S HN 2.791 nan 8.310 nan 0.000 0.495 212 G N 2.233 111.034 108.800 0.002 0.000 2.195 212 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.246 212 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.246 212 G C 0.230 175.133 174.900 0.005 0.000 0.984 212 G CA 0.013 45.116 45.100 0.004 0.000 0.633 212 G HN 1.052 nan 8.290 nan 0.000 0.525 213 S N 0.356 116.055 115.700 -0.001 0.000 2.562 213 S HA 0.441 4.910 4.470 -0.001 0.000 0.281 213 S C 0.331 174.942 174.600 0.017 0.000 1.333 213 S CA -0.204 57.993 58.200 -0.004 0.000 1.052 213 S CB 1.463 64.650 63.200 -0.022 0.000 0.884 213 S HN 0.904 nan 8.310 nan 0.000 0.506 214 L N 4.225 125.467 121.223 0.032 0.000 2.369 214 L HA 0.475 4.814 4.340 -0.001 0.000 0.279 214 L C -0.761 176.147 176.870 0.062 0.000 1.108 214 L CA 0.034 54.912 54.840 0.064 0.000 0.852 214 L CB 0.154 42.280 42.059 0.111 0.000 1.169 214 L HN 0.556 nan 8.230 nan 0.000 0.452 215 L N 6.019 127.275 121.223 0.054 0.000 2.376 215 L HA 0.569 4.909 4.340 -0.001 0.000 0.275 215 L C -1.486 175.421 176.870 0.062 0.000 0.987 215 L CA -0.379 54.497 54.840 0.059 0.000 0.828 215 L CB 1.567 43.654 42.059 0.047 0.000 1.249 215 L HN 0.484 nan 8.230 nan 0.000 0.409 216 L N 5.164 126.445 121.223 0.096 0.000 2.289 216 L HA 0.902 5.241 4.340 -0.001 0.000 0.285 216 L C -0.042 176.979 176.870 0.253 0.000 1.049 216 L CA 0.019 54.953 54.840 0.157 0.000 0.804 216 L CB 1.284 43.426 42.059 0.139 0.000 1.195 216 L HN 0.865 nan 8.230 nan 0.000 0.428 217 A N 5.011 127.940 122.820 0.181 0.000 2.515 217 A HA 0.879 5.199 4.320 -0.001 0.000 0.298 217 A C -2.810 174.437 177.584 -0.562 0.000 1.059 217 A CA -1.545 50.486 52.037 -0.010 0.000 0.698 217 A CB 1.389 20.372 19.000 -0.028 0.000 1.289 217 A HN 0.481 nan 8.150 nan 0.000 0.404 218 P HA 0.198 nan 4.420 nan 0.000 0.269 218 P C 0.773 177.734 177.300 -0.566 0.000 1.217 218 P CA 0.709 63.197 63.100 -1.020 0.000 0.783 218 P CB 0.685 32.119 31.700 -0.443 0.000 0.898 219 A N 1.070 123.612 122.820 -0.464 0.000 2.123 219 A HA -0.041 4.278 4.320 -0.001 0.000 0.214 219 A C 0.907 178.392 177.584 -0.166 0.000 1.152 219 A CA 0.534 52.424 52.037 -0.246 0.000 0.728 219 A CB -0.872 18.026 19.000 -0.170 0.000 0.814 219 A HN 0.514 nan 8.150 nan 0.000 0.464 220 D N 0.387 120.687 120.400 -0.167 0.000 2.520 220 D HA 0.057 4.696 4.640 -0.001 0.000 0.243 220 D C -1.557 174.690 176.300 -0.089 0.000 1.160 220 D CA -1.436 52.502 54.000 -0.103 0.000 0.877 220 D CB 0.897 41.646 40.800 -0.086 0.000 1.150 220 D HN 0.025 nan 8.370 nan 0.000 0.494 221 P HA -0.139 nan 4.420 nan 0.000 0.218 221 P C 1.560 178.817 177.300 -0.071 0.000 1.146 221 P CA 0.680 63.738 63.100 -0.070 0.000 0.820 221 P CB 0.080 31.747 31.700 -0.056 0.000 0.778 222 I N -0.572 119.971 120.570 -0.045 0.000 3.164 222 I HA -0.137 4.033 4.170 -0.001 0.000 0.278 222 I C 1.329 177.451 176.117 0.008 0.000 1.320 222 I CA 0.831 62.123 61.300 -0.014 0.000 1.422 222 I CB 0.109 38.121 38.000 0.020 0.000 1.066 222 I HN -0.113 nan 8.210 nan 0.000 0.503 223 V N -3.695 116.199 119.914 -0.032 0.000 3.523 223 V HA 0.109 4.229 4.120 -0.001 0.000 0.255 223 V C 2.070 178.091 176.094 -0.121 0.000 1.226 223 V CA 0.048 62.352 62.300 0.007 0.000 1.092 223 V CB -0.301 31.526 31.823 0.007 0.000 0.817 223 V HN 0.146 nan 8.190 nan 0.000 0.458 224 E N 1.769 121.876 120.200 -0.156 0.000 2.119 224 E HA -0.328 4.021 4.350 -0.001 0.000 0.221 224 E C 1.862 178.309 176.600 -0.255 0.000 1.062 224 E CA 2.357 58.655 56.400 -0.170 0.000 0.894 224 E CB -0.805 28.805 29.700 -0.151 0.000 0.785 224 E HN 0.656 nan 8.360 nan 0.000 0.472 225 D N -0.452 119.668 120.400 -0.466 0.000 2.239 225 D HA -0.178 4.462 4.640 -0.001 0.000 0.202 225 D C 1.122 177.096 176.300 -0.543 0.000 0.993 225 D CA 1.073 54.708 54.000 -0.608 0.000 0.874 225 D CB -0.238 40.022 40.800 -0.899 0.000 0.922 225 D HN 0.395 nan 8.370 nan 0.000 0.464 226 Y N -0.334 119.970 120.300 0.007 0.000 2.681 226 Y HA 0.344 4.893 4.550 -0.001 0.000 0.267 226 Y C 0.646 176.554 175.900 0.013 0.000 1.166 226 Y CA -0.644 57.465 58.100 0.015 0.000 1.209 226 Y CB -0.526 37.949 38.460 0.026 0.000 1.161 226 Y HN -0.198 nan 8.280 nan 0.000 0.534 227 L N 4.113 125.371 121.223 0.059 0.000 2.461 227 L HA 0.167 4.507 4.340 -0.001 0.000 0.272 227 L C -1.659 175.243 176.870 0.053 0.000 1.197 227 L CA -1.677 53.190 54.840 0.044 0.000 0.836 227 L CB 0.332 42.389 42.059 -0.002 0.000 1.105 227 L HN 0.050 nan 8.230 nan 0.000 0.477 228 P HA 0.104 nan 4.420 nan 0.000 0.274 228 P C 0.622 177.940 177.300 0.030 0.000 1.237 228 P CA -0.408 62.720 63.100 0.046 0.000 0.793 228 P CB 1.389 33.114 31.700 0.042 0.000 0.977 229 I N 0.364 120.951 120.570 0.028 0.000 2.703 229 I HA -0.059 4.110 4.170 -0.001 0.000 0.259 229 I C 1.431 177.557 176.117 0.016 0.000 1.151 229 I CA 1.326 62.637 61.300 0.019 0.000 1.470 229 I CB -1.231 36.781 38.000 0.020 0.000 1.112 229 I HN 0.584 nan 8.210 nan 0.000 0.437 230 D N -0.178 120.233 120.400 0.017 0.000 2.643 230 D HA 0.172 4.811 4.640 -0.001 0.000 0.244 230 D C 0.142 176.450 176.300 0.013 0.000 1.257 230 D CA -0.146 53.862 54.000 0.013 0.000 0.831 230 D CB 0.086 40.894 40.800 0.012 0.000 1.043 230 D HN 0.230 nan 8.370 nan 0.000 0.488 231 K N 0.175 120.584 120.400 0.015 0.000 2.375 231 K HA 0.328 4.648 4.320 -0.001 0.000 0.249 231 K C -0.479 176.131 176.600 0.016 0.000 0.942 231 K CA -0.782 55.514 56.287 0.015 0.000 0.806 231 K CB 2.610 35.121 32.500 0.019 0.000 1.227 231 K HN -0.167 nan 8.250 nan 0.000 0.430 232 K N 2.202 122.613 120.400 0.019 0.000 2.336 232 K HA 0.178 4.498 4.320 -0.001 0.000 0.290 232 K C -0.990 175.624 176.600 0.023 0.000 1.067 232 K CA -0.226 56.075 56.287 0.024 0.000 0.962 232 K CB 0.163 32.684 32.500 0.033 0.000 1.008 232 K HN 0.278 nan 8.250 nan 0.000 0.467 233 V N 5.130 125.051 119.914 0.012 0.000 2.427 233 V HA 0.321 4.441 4.120 -0.001 0.000 0.286 233 V C -0.403 175.681 176.094 -0.018 0.000 1.034 233 V CA -0.891 61.410 62.300 0.002 0.000 0.893 233 V CB 1.687 33.508 31.823 -0.003 0.000 0.982 233 V HN 0.448 nan 8.190 nan 0.000 0.452 234 V N 5.345 125.237 119.914 -0.038 0.000 2.487 234 V HA 0.591 4.710 4.120 -0.001 0.000 0.298 234 V C -0.189 175.870 176.094 -0.059 0.000 1.028 234 V CA -0.964 61.284 62.300 -0.088 0.000 0.860 234 V CB 1.839 33.515 31.823 -0.245 0.000 0.991 234 V HN 0.750 nan 8.190 nan 0.000 0.427 235 R N 3.797 124.253 120.500 -0.072 0.000 2.428 235 R HA 0.645 4.984 4.340 -0.001 0.000 0.294 235 R C -0.798 175.469 176.300 -0.056 0.000 1.000 235 R CA -0.409 55.614 56.100 -0.129 0.000 0.960 235 R CB 1.379 31.599 30.300 -0.133 0.000 1.076 235 R HN 0.721 nan 8.270 nan 0.000 0.475 236 F N -1.708 118.208 119.950 -0.058 0.000 2.556 236 F HA 0.839 5.365 4.527 -0.001 0.000 0.314 236 F C 0.122 175.911 175.800 -0.019 0.000 1.106 236 F CA -0.958 57.019 58.000 -0.038 0.000 0.911 236 F CB 2.183 41.157 39.000 -0.044 0.000 1.190 236 F HN 0.753 nan 8.300 nan 0.000 0.448 237 G N 1.768 110.664 108.800 0.160 0.000 2.359 237 G HA2 0.126 4.085 3.960 -0.001 0.000 0.314 237 G HA3 0.126 4.085 3.960 -0.001 0.000 0.314 237 G C -1.869 173.061 174.900 0.049 0.000 1.364 237 G CA -1.115 44.037 45.100 0.087 0.000 0.978 237 G HN 1.040 nan 8.290 nan 0.000 0.615 238 Q N 0.200 120.019 119.800 0.032 0.000 2.262 238 Q HA 0.347 4.687 4.340 -0.001 0.000 0.298 238 Q C 1.533 177.541 176.000 0.013 0.000 1.083 238 Q CA 2.206 58.023 55.803 0.024 0.000 0.962 238 Q CB -0.164 28.582 28.738 0.014 0.000 1.104 238 Q HN 2.504 nan 8.270 nan 0.000 0.376 239 G N 2.393 111.206 108.800 0.022 0.000 2.317 239 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.227 239 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.227 239 G C 0.259 175.168 174.900 0.015 0.000 1.042 239 G CA 0.052 45.160 45.100 0.014 0.000 0.623 239 G HN 1.045 nan 8.290 nan 0.000 0.509 240 A N 0.469 123.296 122.820 0.013 0.000 2.327 240 A HA 0.641 4.961 4.320 -0.001 0.000 0.255 240 A C 1.332 178.941 177.584 0.040 0.000 1.099 240 A CA 1.329 53.370 52.037 0.008 0.000 0.801 240 A CB 0.165 19.154 19.000 -0.018 0.000 1.062 240 A HN 0.726 nan 8.150 nan 0.000 0.496 241 E N -0.564 119.653 120.200 0.028 0.000 2.114 241 E HA -0.177 4.173 4.350 -0.001 0.000 0.199 241 E C -0.222 176.439 176.600 0.101 0.000 1.008 241 E CA 1.038 57.467 56.400 0.048 0.000 0.810 241 E CB -0.168 29.538 29.700 0.010 0.000 0.739 241 E HN 0.556 nan 8.360 nan 0.000 0.456 242 L N 1.286 122.573 121.223 0.107 0.000 2.313 242 L HA 0.406 4.746 4.340 -0.001 0.000 0.283 242 L C -0.665 176.337 176.870 0.219 0.000 1.013 242 L CA -0.606 54.368 54.840 0.222 0.000 0.816 242 L CB 1.594 43.745 42.059 0.152 0.000 1.236 242 L HN 0.125 nan 8.230 nan 0.000 0.419 243 E N 3.051 123.384 120.200 0.222 0.000 2.372 243 E HA 0.457 4.807 4.350 -0.001 0.000 0.279 243 E C -1.224 175.442 176.600 0.110 0.000 0.946 243 E CA -0.869 55.617 56.400 0.144 0.000 0.769 243 E CB 2.023 31.783 29.700 0.099 0.000 1.230 243 E HN 0.429 nan 8.360 nan 0.000 0.442 244 I N 3.555 124.163 120.570 0.063 0.000 2.329 244 I HA 0.026 4.195 4.170 -0.001 0.000 0.295 244 I C 1.472 177.622 176.117 0.055 0.000 1.109 244 I CA -0.027 61.302 61.300 0.047 0.000 1.297 244 I CB 0.668 38.644 38.000 -0.040 0.000 1.433 244 I HN 0.840 nan 8.210 nan 0.000 0.509 245 T N 0.991 115.583 114.554 0.062 0.000 2.821 245 T HA -0.031 4.318 4.350 -0.001 0.000 0.267 245 T C 0.632 175.355 174.700 0.038 0.000 1.046 245 T CA 0.788 62.914 62.100 0.043 0.000 1.139 245 T CB 0.201 69.088 68.868 0.032 0.000 0.871 245 T HN 0.444 nan 8.240 nan 0.000 0.454 246 D N 0.001 120.434 120.400 0.055 0.000 2.947 246 D HA 0.547 5.187 4.640 -0.001 0.000 0.224 246 D C -1.859 174.488 176.300 0.079 0.000 1.230 246 D CA -0.580 53.447 54.000 0.044 0.000 0.871 246 D CB 2.754 43.563 40.800 0.016 0.000 1.671 246 D HN 0.263 nan 8.370 nan 0.000 0.507 247 L N 2.267 123.523 121.223 0.055 0.000 2.445 247 L HA 0.682 5.021 4.340 -0.001 0.000 0.262 247 L C -2.014 174.871 176.870 0.025 0.000 0.974 247 L CA -0.449 54.430 54.840 0.066 0.000 0.822 247 L CB 2.103 44.188 42.059 0.042 0.000 1.339 247 L HN 0.162 nan 8.230 nan 0.000 0.409 248 V N 3.457 123.382 119.914 0.018 0.000 2.686 248 V HA 0.546 4.665 4.120 -0.001 0.000 0.306 248 V C -0.914 175.175 176.094 -0.008 0.000 1.065 248 V CA -0.531 61.768 62.300 -0.002 0.000 0.894 248 V CB 1.995 33.812 31.823 -0.011 0.000 1.004 248 V HN 0.810 nan 8.190 nan 0.000 0.424 249 E N 4.586 124.778 120.200 -0.013 0.000 2.165 249 E HA 0.535 4.884 4.350 -0.001 0.000 0.266 249 E C -0.615 175.977 176.600 -0.014 0.000 0.889 249 E CA -0.894 55.495 56.400 -0.018 0.000 0.756 249 E CB 2.088 31.774 29.700 -0.023 0.000 1.131 249 E HN 0.474 nan 8.360 nan 0.000 0.411 250 R N 1.848 122.338 120.500 -0.016 0.000 2.611 250 R HA 0.256 4.596 4.340 -0.001 0.000 0.243 250 R C 1.189 177.484 176.300 -0.008 0.000 1.260 250 R CA -0.446 55.647 56.100 -0.011 0.000 1.095 250 R CB 0.104 30.396 30.300 -0.012 0.000 1.259 250 R HN 0.410 nan 8.270 nan 0.000 0.575 251 K N 0.424 120.822 120.400 -0.004 0.000 2.057 251 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 251 K C -0.136 176.464 176.600 0.001 0.000 1.050 251 K CA 1.729 58.016 56.287 -0.000 0.000 0.935 251 K CB 0.054 32.555 32.500 0.002 0.000 0.715 251 K HN 0.425 nan 8.250 nan 0.000 0.439 252 D N -0.448 119.951 120.400 -0.001 0.000 2.940 252 D HA 0.193 4.832 4.640 -0.001 0.000 0.366 252 D C -1.359 174.937 176.300 -0.007 0.000 1.446 252 D CA -0.067 53.933 54.000 -0.001 0.000 0.780 252 D CB 1.105 41.909 40.800 0.006 0.000 1.206 252 D HN -0.106 nan 8.370 nan 0.000 0.454 253 S N -0.163 115.528 115.700 -0.015 0.000 2.688 253 S HA 0.761 5.231 4.470 -0.001 0.000 0.275 253 S C -1.657 172.924 174.600 -0.032 0.000 1.175 253 S CA -0.837 57.350 58.200 -0.022 0.000 0.818 253 S CB 2.170 65.360 63.200 -0.017 0.000 1.157 253 S HN 0.183 nan 8.310 nan 0.000 0.482 254 L N 0.684 121.885 121.223 -0.037 0.000 2.643 254 L HA 0.675 5.014 4.340 -0.001 0.000 0.256 254 L C -2.039 174.811 176.870 -0.034 0.000 0.931 254 L CA -0.098 54.722 54.840 -0.033 0.000 0.895 254 L CB 2.061 44.094 42.059 -0.044 0.000 1.430 254 L HN 0.764 nan 8.230 nan 0.000 0.419 255 T N 4.067 118.607 114.554 -0.024 0.000 2.879 255 T HA 0.707 5.057 4.350 -0.001 0.000 0.290 255 T C -1.024 173.662 174.700 -0.023 0.000 0.993 255 T CA -0.330 61.723 62.100 -0.079 0.000 0.975 255 T CB 1.193 70.005 68.868 -0.093 0.000 0.981 255 T HN 0.510 nan 8.240 nan 0.000 0.439 256 F N 0.394 120.269 119.950 -0.125 0.000 2.626 256 F HA 0.940 5.467 4.527 -0.001 0.000 0.311 256 F C -1.112 174.614 175.800 -0.122 0.000 1.088 256 F CA -1.438 56.491 58.000 -0.118 0.000 0.949 256 F CB 1.691 40.610 39.000 -0.134 0.000 1.322 256 F HN 0.399 nan 8.300 nan 0.000 0.461 257 K N 1.979 122.385 120.400 0.009 0.000 2.324 257 K HA 0.849 5.168 4.320 -0.001 0.000 0.253 257 K C -1.698 174.956 176.600 0.090 0.000 0.932 257 K CA -0.587 55.642 56.287 -0.096 0.000 0.799 257 K CB 1.977 34.432 32.500 -0.074 0.000 1.154 257 K HN 1.091 nan 8.250 nan 0.000 0.425 258 A N 3.270 126.055 122.820 -0.058 0.000 2.318 258 A HA 0.272 4.592 4.320 -0.001 0.000 0.317 258 A C 0.109 177.557 177.584 -0.227 0.000 1.159 258 A CA -0.767 51.192 52.037 -0.129 0.000 0.799 258 A CB 0.153 18.937 19.000 -0.360 0.000 1.194 258 A HN 1.043 nan 8.150 nan 0.000 0.479 259 N N 0.898 119.572 118.700 -0.043 0.000 2.731 259 N HA -0.180 4.559 4.740 -0.001 0.000 0.199 259 N C 0.472 176.056 175.510 0.122 0.000 1.206 259 N CA 1.795 54.874 53.050 0.048 0.000 0.955 259 N CB -0.507 38.052 38.487 0.121 0.000 0.997 259 N HN 0.743 nan 8.380 nan 0.000 0.449 260 F N -2.257 117.759 119.950 0.110 0.000 2.871 260 F HA 0.500 5.026 4.527 -0.001 0.000 0.344 260 F C -0.058 175.789 175.800 0.080 0.000 1.078 260 F CA -0.965 57.100 58.000 0.108 0.000 1.149 260 F CB 0.171 39.275 39.000 0.173 0.000 1.087 260 F HN -0.173 nan 8.300 nan 0.000 0.557 261 L N 1.704 122.720 121.223 -0.346 0.000 2.365 261 L HA 0.417 4.756 4.340 -0.001 0.000 0.267 261 L C 1.205 178.010 176.870 -0.108 0.000 1.033 261 L CA -0.418 54.303 54.840 -0.199 0.000 0.802 261 L CB 1.830 43.693 42.059 -0.327 0.000 1.267 261 L HN 0.271 nan 8.230 nan 0.000 0.457 262 E N -0.518 119.641 120.200 -0.069 0.000 2.511 262 E HA 0.097 4.447 4.350 -0.001 0.000 0.209 262 E C -0.087 176.471 176.600 -0.071 0.000 0.986 262 E CA -0.236 56.133 56.400 -0.052 0.000 0.974 262 E CB 0.969 30.657 29.700 -0.021 0.000 1.030 262 E HN 0.415 nan 8.360 nan 0.000 0.490 263 Q N 1.087 120.827 119.800 -0.100 0.000 2.359 263 Q HA 0.584 4.924 4.340 -0.001 0.000 0.274 263 Q C -1.011 174.878 176.000 -0.186 0.000 1.074 263 Q CA -0.464 55.271 55.803 -0.113 0.000 0.810 263 Q CB 2.119 30.806 28.738 -0.085 0.000 1.342 263 Q HN 0.262 nan 8.270 nan 0.000 0.427 264 A N 2.981 125.678 122.820 -0.205 0.000 2.433 264 A HA 0.517 4.837 4.320 -0.001 0.000 0.250 264 A C -0.757 176.590 177.584 -0.395 0.000 1.113 264 A CA 0.123 51.963 52.037 -0.328 0.000 0.794 264 A CB 0.181 19.030 19.000 -0.252 0.000 1.067 264 A HN 0.686 nan 8.150 nan 0.000 0.510 265 L N -0.332 120.510 121.223 -0.635 0.000 2.422 265 L HA 0.408 4.747 4.340 -0.001 0.000 0.264 265 L C -1.333 175.268 176.870 -0.449 0.000 0.984 265 L CA -0.798 53.712 54.840 -0.550 0.000 0.819 265 L CB 2.296 43.897 42.059 -0.765 0.000 1.330 265 L HN 0.649 nan 8.230 nan 0.000 0.410 266 D N 1.853 122.110 120.400 -0.239 0.000 2.192 266 D HA 0.696 5.335 4.640 -0.001 0.000 0.246 266 D C -1.245 174.974 176.300 -0.134 0.000 1.042 266 D CA -0.064 53.844 54.000 -0.152 0.000 0.847 266 D CB 1.918 42.670 40.800 -0.078 0.000 1.186 266 D HN 0.041 nan 8.370 nan 0.000 0.461 267 L N 4.236 125.394 121.223 -0.109 0.000 2.438 267 L HA 0.379 4.718 4.340 -0.001 0.000 0.270 267 L C -2.086 174.753 176.870 -0.053 0.000 0.972 267 L CA -1.808 52.972 54.840 -0.099 0.000 0.831 267 L CB 2.357 44.326 42.059 -0.149 0.000 1.273 267 L HN 0.263 nan 8.230 nan 0.000 0.405 268 P HA 0.064 nan 4.420 nan 0.000 0.269 268 P C -0.460 176.832 177.300 -0.013 0.000 1.601 268 P CA 0.374 63.468 63.100 -0.009 0.000 0.831 268 P CB 0.001 31.708 31.700 0.011 0.000 1.688 269 V N -3.876 116.017 119.914 -0.035 0.000 3.202 269 V HA 0.794 4.913 4.120 -0.001 0.000 0.306 269 V C -0.675 175.377 176.094 -0.071 0.000 1.283 269 V CA -1.014 61.262 62.300 -0.039 0.000 1.065 269 V CB 1.738 33.535 31.823 -0.044 0.000 1.079 269 V HN 0.111 nan 8.190 nan 0.000 0.448 270 T N -1.273 113.237 114.554 -0.073 0.000 2.809 270 T HA 0.911 5.261 4.350 -0.001 0.000 0.284 270 T C -0.068 174.518 174.700 -0.190 0.000 0.992 270 T CA -0.021 62.022 62.100 -0.096 0.000 0.957 270 T CB 0.577 69.426 68.868 -0.032 0.000 0.942 270 T HN 2.464 nan 8.240 nan 0.000 0.439 271 G N 2.018 110.633 108.800 -0.307 0.000 2.341 271 G HA2 0.332 4.291 3.960 -0.001 0.000 0.300 271 G HA3 0.332 4.291 3.960 -0.001 0.000 0.300 271 G C -0.080 174.502 174.900 -0.530 0.000 1.706 271 G CA -0.626 44.151 45.100 -0.537 0.000 0.916 271 G HN 0.660 nan 8.290 nan 0.000 0.716 272 K N 0.937 121.176 120.400 -0.268 0.000 2.211 272 K HA -0.038 4.281 4.320 -0.001 0.000 0.203 272 K C 1.996 178.487 176.600 -0.182 0.000 1.050 272 K CA 2.576 58.759 56.287 -0.174 0.000 0.945 272 K CB -0.461 32.014 32.500 -0.041 0.000 0.732 272 K HN 0.766 nan 8.250 nan 0.000 0.451 273 Y N -1.638 118.622 120.300 -0.067 0.000 2.206 273 Y HA 0.120 4.670 4.550 -0.001 0.000 0.292 273 Y C 1.554 177.396 175.900 -0.097 0.000 1.123 273 Y CA 1.290 59.354 58.100 -0.061 0.000 1.142 273 Y CB -1.074 37.369 38.460 -0.027 0.000 1.006 273 Y HN 0.013 nan 8.280 nan 0.000 0.518 274 N N 0.935 119.172 118.700 -0.773 0.000 2.149 274 N HA -0.171 4.568 4.740 -0.001 0.000 0.188 274 N C 2.055 177.352 175.510 -0.354 0.000 1.019 274 N CA 1.431 54.231 53.050 -0.416 0.000 0.857 274 N CB -0.317 37.874 38.487 -0.494 0.000 0.997 274 N HN 0.553 nan 8.380 nan 0.000 0.426 275 A N 0.334 122.883 122.820 -0.451 0.000 1.883 275 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 275 A C 2.284 179.432 177.584 -0.726 0.000 1.186 275 A CA 1.951 53.585 52.037 -0.671 0.000 0.624 275 A CB -1.112 17.526 19.000 -0.602 0.000 0.822 275 A HN 0.250 nan 8.150 nan 0.000 0.444 276 T N 0.577 114.885 114.554 -0.411 0.000 2.708 276 T HA -0.159 4.190 4.350 -0.001 0.000 0.266 276 T C 1.733 176.260 174.700 -0.288 0.000 1.037 276 T CA 1.618 63.539 62.100 -0.298 0.000 1.146 276 T CB -0.654 68.152 68.868 -0.103 0.000 0.865 276 T HN 0.691 nan 8.240 nan 0.000 0.435 277 N N 1.485 120.069 118.700 -0.193 0.000 2.061 277 N HA -0.027 4.713 4.740 -0.001 0.000 0.193 277 N C 1.150 176.616 175.510 -0.074 0.000 1.030 277 N CA 0.578 53.558 53.050 -0.117 0.000 0.856 277 N CB -0.219 38.254 38.487 -0.024 0.000 1.023 277 N HN 0.388 nan 8.380 nan 0.000 0.424 281 A N 1.764 124.638 122.820 0.091 0.000 1.930 281 A HA 0.008 4.327 4.320 -0.001 0.000 0.217 281 A C 2.293 179.990 177.584 0.189 0.000 1.175 281 A CA 2.478 54.594 52.037 0.131 0.000 0.627 281 A CB -0.631 18.470 19.000 0.169 0.000 0.815 281 A HN 0.538 nan 8.150 nan 0.000 0.443 282 S N -1.621 114.262 115.700 0.304 0.000 2.345 282 S HA -0.136 4.333 4.470 -0.001 0.000 0.220 282 S C 1.805 176.589 174.600 0.306 0.000 1.031 282 S CA 1.257 59.658 58.200 0.336 0.000 0.996 282 S CB -0.674 62.804 63.200 0.463 0.000 0.882 282 S HN 0.673 nan 8.310 nan 0.000 0.445 283 Y N 2.596 123.031 120.300 0.226 0.000 2.069 283 Y HA -0.278 4.272 4.550 -0.001 0.000 0.278 283 Y C 2.234 178.120 175.900 -0.023 0.000 1.175 283 Y CA 1.729 59.790 58.100 -0.065 0.000 1.134 283 Y CB -0.553 37.711 38.460 -0.326 0.000 0.965 283 Y HN 0.029 nan 8.280 nan 0.000 0.498 284 V N 0.278 120.345 119.914 0.255 0.000 2.343 284 V HA -0.325 3.795 4.120 -0.001 0.000 0.247 284 V C 2.661 178.788 176.094 0.055 0.000 1.051 284 V CA 1.662 64.067 62.300 0.174 0.000 1.036 284 V CB -1.572 30.355 31.823 0.173 0.000 0.654 284 V HN 0.603 nan 8.190 nan 0.000 0.451 285 A N -0.025 122.820 122.820 0.042 0.000 1.940 285 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 285 A C 2.216 179.809 177.584 0.014 0.000 1.176 285 A CA 1.930 53.968 52.037 0.003 0.000 0.631 285 A CB -0.517 18.493 19.000 0.017 0.000 0.814 285 A HN 0.517 nan 8.150 nan 0.000 0.446 286 L N -0.820 120.402 121.223 -0.001 0.000 1.976 286 L HA -0.238 4.101 4.340 -0.001 0.000 0.209 286 L C 2.833 179.670 176.870 -0.054 0.000 1.071 286 L CA 1.362 56.180 54.840 -0.037 0.000 0.746 286 L CB -0.798 41.204 42.059 -0.095 0.000 0.890 286 L HN 0.351 nan 8.230 nan 0.000 0.432 287 Q N 0.139 119.873 119.800 -0.111 0.000 2.242 287 Q HA -0.237 4.103 4.340 -0.001 0.000 0.211 287 Q C 1.687 177.707 176.000 0.032 0.000 0.992 287 Q CA 1.366 57.136 55.803 -0.056 0.000 0.889 287 Q CB -0.529 28.199 28.738 -0.017 0.000 0.913 287 Q HN 0.492 nan 8.270 nan 0.000 0.422 288 E N -0.386 119.854 120.200 0.068 0.000 2.445 288 E HA 0.155 4.505 4.350 -0.001 0.000 0.189 288 E C 0.405 177.125 176.600 0.199 0.000 1.069 288 E CA 0.433 56.905 56.400 0.120 0.000 0.871 288 E CB -0.132 29.621 29.700 0.088 0.000 0.991 288 E HN 0.473 nan 8.360 nan 0.000 0.481 289 G N 0.719 109.586 108.800 0.112 0.000 2.326 289 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.286 289 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.286 289 G C -0.073 174.861 174.900 0.057 0.000 1.096 289 G CA 0.259 45.414 45.100 0.092 0.000 1.003 289 G HN 0.133 nan 8.290 nan 0.000 0.503 290 V N 1.241 121.175 119.914 0.033 0.000 2.409 290 V HA 0.653 4.772 4.120 -0.001 0.000 0.291 290 V C 1.021 177.110 176.094 -0.009 0.000 1.020 290 V CA -0.262 62.032 62.300 -0.010 0.000 0.848 290 V CB 1.719 33.537 31.823 -0.009 0.000 0.990 290 V HN 1.237 nan 8.190 nan 0.000 0.430 291 S N 2.990 118.676 115.700 -0.023 0.000 2.558 291 S HA -0.009 4.461 4.470 -0.001 0.000 0.293 291 S C 1.137 175.738 174.600 0.001 0.000 1.292 291 S CA 0.471 58.664 58.200 -0.011 0.000 1.063 291 S CB 0.561 63.748 63.200 -0.022 0.000 0.831 291 S HN 0.900 nan 8.310 nan 0.000 0.499 292 E N 1.559 121.769 120.200 0.018 0.000 2.219 292 E HA -0.253 4.097 4.350 -0.001 0.000 0.198 292 E C 1.740 178.351 176.600 0.017 0.000 0.998 292 E CA 1.549 57.968 56.400 0.032 0.000 0.818 292 E CB -0.050 29.668 29.700 0.030 0.000 0.741 292 E HN 0.924 nan 8.360 nan 0.000 0.477 293 E N 0.129 120.330 120.200 0.002 0.000 2.033 293 E HA -0.184 4.165 4.350 -0.001 0.000 0.189 293 E C 2.096 178.690 176.600 -0.009 0.000 0.979 293 E CA 0.697 57.095 56.400 -0.004 0.000 0.802 293 E CB 0.033 29.727 29.700 -0.009 0.000 0.763 293 E HN 0.319 nan 8.360 nan 0.000 0.449 294 Q N 0.211 119.997 119.800 -0.024 0.000 2.268 294 Q HA -0.203 4.136 4.340 -0.001 0.000 0.210 294 Q C 2.164 178.130 176.000 -0.057 0.000 0.988 294 Q CA 1.429 57.205 55.803 -0.044 0.000 0.883 294 Q CB -0.105 28.595 28.738 -0.064 0.000 0.911 294 Q HN 0.437 nan 8.270 nan 0.000 0.430 295 I N -0.284 120.261 120.570 -0.041 0.000 2.188 295 I HA -0.226 3.944 4.170 -0.001 0.000 0.237 295 I C 2.559 178.682 176.117 0.010 0.000 1.073 295 I CA 0.842 62.104 61.300 -0.063 0.000 1.359 295 I CB -0.347 37.670 38.000 0.029 0.000 1.083 295 I HN 0.096 nan 8.210 nan 0.000 0.412 296 R N 1.124 121.674 120.500 0.083 0.000 2.119 296 R HA -0.217 4.122 4.340 -0.001 0.000 0.246 296 R C 2.379 178.725 176.300 0.077 0.000 1.146 296 R CA 1.574 57.738 56.100 0.107 0.000 0.962 296 R CB -0.219 30.098 30.300 0.029 0.000 0.863 296 R HN 0.306 nan 8.270 nan 0.000 0.442 297 L N 0.319 121.560 121.223 0.030 0.000 1.994 297 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 297 L C 2.467 179.349 176.870 0.020 0.000 1.071 297 L CA 2.054 56.911 54.840 0.029 0.000 0.745 297 L CB -1.292 40.775 42.059 0.014 0.000 0.892 297 L HN 0.405 nan 8.230 nan 0.000 0.431 298 A N -0.424 122.369 122.820 -0.044 0.000 1.892 298 A HA -0.277 4.043 4.320 -0.001 0.000 0.218 298 A C 1.974 179.441 177.584 -0.196 0.000 1.188 298 A CA 1.798 53.772 52.037 -0.104 0.000 0.631 298 A CB -0.961 17.934 19.000 -0.176 0.000 0.822 298 A HN 0.397 nan 8.150 nan 0.000 0.447 299 F N -0.212 119.682 119.950 -0.093 0.000 2.365 299 F HA -0.122 4.405 4.527 -0.001 0.000 0.300 299 F C 2.317 178.017 175.800 -0.165 0.000 1.090 299 F CA 1.199 59.097 58.000 -0.171 0.000 1.408 299 F CB -0.749 38.194 39.000 -0.096 0.000 1.060 299 F HN 0.343 nan 8.300 nan 0.000 0.534 300 Q N 0.602 120.442 119.800 0.066 0.000 2.045 300 Q HA -0.264 4.076 4.340 -0.001 0.000 0.215 300 Q C 0.388 176.440 176.000 0.086 0.000 1.026 300 Q CA 2.369 58.219 55.803 0.077 0.000 0.885 300 Q CB -0.466 28.344 28.738 0.121 0.000 0.984 300 Q HN 0.654 nan 8.270 nan 0.000 0.414 301 H N -2.944 116.165 119.070 0.065 0.000 2.529 301 H HA 0.575 5.130 4.556 -0.001 0.000 0.348 301 H C -0.336 174.979 175.328 -0.021 0.000 1.152 301 H CA -0.934 55.139 56.048 0.042 0.000 1.202 301 H CB 1.320 31.119 29.762 0.061 0.000 1.562 301 H HN 0.228 nan 8.280 nan 0.000 0.515 302 L N 1.791 122.982 121.223 -0.053 0.000 3.313 302 L HA 0.686 5.025 4.340 -0.001 0.000 0.206 302 L C -0.151 176.698 176.870 -0.035 0.000 1.353 302 L CA 1.043 55.744 54.840 -0.232 0.000 2.181 302 L CB -0.076 41.907 42.059 -0.125 0.000 2.168 302 L HN 1.060 nan 8.230 nan 0.000 0.906 303 E N -0.728 119.476 120.200 0.006 0.000 2.335 303 E HA 0.435 4.785 4.350 -0.001 0.000 0.200 303 E C -0.443 176.178 176.600 0.034 0.000 1.195 303 E CA 0.282 56.712 56.400 0.049 0.000 0.451 303 E CB -2.164 27.585 29.700 0.082 0.000 0.859 303 E HN 1.199 nan 8.360 nan 0.000 0.430 304 L N 0.965 122.209 121.223 0.035 0.000 2.742 304 L HA 0.558 4.898 4.340 -0.001 0.000 0.297 304 L C 1.561 178.451 176.870 0.034 0.000 1.238 304 L CA 1.275 56.138 54.840 0.037 0.000 0.895 304 L CB -0.357 41.727 42.059 0.043 0.000 1.166 304 L HN 1.611 nan 8.230 nan 0.000 0.494 305 T N 0.644 115.215 114.554 0.028 0.000 3.389 305 T HA 0.543 4.893 4.350 -0.001 0.000 0.238 305 T C 0.759 175.459 174.700 -0.000 0.000 1.178 305 T CA 0.649 62.752 62.100 0.004 0.000 1.117 305 T CB -1.013 67.852 68.868 -0.006 0.000 1.177 305 T HN 2.502 nan 8.240 nan 0.000 0.653 306 R N 2.224 122.745 120.500 0.036 0.000 2.320 306 R HA -0.253 4.087 4.340 -0.001 0.000 0.251 306 R C 1.063 177.428 176.300 0.109 0.000 1.070 306 R CA 1.146 57.300 56.100 0.090 0.000 1.050 306 R CB -2.677 27.718 30.300 0.159 0.000 2.797 306 R HN 0.833 nan 8.270 nan 0.000 0.479 307 N N -0.398 118.363 118.700 0.102 0.000 1.767 307 N HA -0.349 4.390 4.740 -0.001 0.000 0.142 307 N C 1.160 176.715 175.510 0.076 0.000 0.293 307 N CA 4.766 57.872 53.050 0.093 0.000 1.332 307 N CB -1.141 37.412 38.487 0.110 0.000 1.325 307 N HN 2.494 nan 8.380 nan 0.000 0.417 308 R N -1.698 118.871 120.500 0.116 0.000 5.540 308 R HA 0.095 4.434 4.340 -0.001 0.000 0.196 308 R C 0.202 176.537 176.300 0.058 0.000 0.842 308 R CA 1.096 57.240 56.100 0.072 0.000 1.129 308 R CB -2.169 28.142 30.300 0.018 0.000 1.369 308 R HN 1.293 nan 8.270 nan 0.000 0.595 309 T N -0.065 114.508 114.554 0.031 0.000 2.848 309 T HA 0.492 4.841 4.350 -0.001 0.000 0.283 309 T C 0.217 174.873 174.700 -0.074 0.000 0.919 309 T CA 0.625 62.703 62.100 -0.038 0.000 1.071 309 T CB -0.595 68.238 68.868 -0.059 0.000 0.912 309 T HN 1.508 nan 8.240 nan 0.000 0.570 310 E N 3.050 123.203 120.200 -0.077 0.000 2.340 310 E HA 0.462 4.811 4.350 -0.001 0.000 0.273 310 E C -0.960 175.619 176.600 -0.036 0.000 0.891 310 E CA -1.426 54.951 56.400 -0.037 0.000 0.757 310 E CB 0.826 30.542 29.700 0.026 0.000 1.231 310 E HN 0.570 nan 8.360 nan 0.000 0.439 311 W N 1.666 123.000 121.300 0.057 0.000 2.089 311 W HA 0.268 4.927 4.660 -0.001 0.000 0.355 311 W C 0.710 177.253 176.519 0.040 0.000 1.305 311 W CA 0.213 57.600 57.345 0.070 0.000 1.281 311 W CB 0.486 30.020 29.460 0.125 0.000 1.183 311 W HN 0.487 nan 8.180 nan 0.000 0.604 312 K N 0.244 120.837 120.400 0.321 0.000 2.228 312 K HA 0.451 4.771 4.320 -0.001 0.000 0.261 312 K C -1.175 175.519 176.600 0.156 0.000 0.941 312 K CA -1.160 55.233 56.287 0.175 0.000 0.792 312 K CB 1.478 34.038 32.500 0.100 0.000 1.495 312 K HN 0.008 nan 8.250 nan 0.000 0.387 313 K N 0.597 121.053 120.400 0.093 0.000 2.535 313 K HA 0.506 4.826 4.320 -0.001 0.000 0.251 313 K C -1.428 175.195 176.600 0.039 0.000 0.942 313 K CA -0.610 55.717 56.287 0.066 0.000 0.798 313 K CB 2.158 34.684 32.500 0.043 0.000 1.267 313 K HN 0.734 nan 8.250 nan 0.000 0.434 314 A N 1.418 124.255 122.820 0.029 0.000 2.304 314 A HA 0.636 4.955 4.320 -0.001 0.000 0.301 314 A C 0.140 177.721 177.584 -0.004 0.000 1.132 314 A CA -0.424 51.619 52.037 0.010 0.000 0.819 314 A CB 0.574 19.576 19.000 0.004 0.000 1.094 314 A HN 0.739 nan 8.150 nan 0.000 0.492 315 A N 2.105 124.919 122.820 -0.010 0.000 2.569 315 A HA 0.358 4.677 4.320 -0.001 0.000 0.288 315 A C 0.691 178.258 177.584 -0.029 0.000 1.326 315 A CA 0.992 53.019 52.037 -0.017 0.000 0.978 315 A CB -0.882 18.108 19.000 -0.017 0.000 1.054 315 A HN 1.089 nan 8.150 nan 0.000 0.558 316 N N 0.407 119.084 118.700 -0.038 0.000 2.226 316 N HA -0.049 4.690 4.740 -0.001 0.000 0.244 316 N C 0.608 176.065 175.510 -0.088 0.000 1.449 316 N CA 1.411 54.425 53.050 -0.060 0.000 1.568 316 N CB -0.906 37.550 38.487 -0.052 0.000 1.272 316 N HN 1.450 nan 8.380 nan 0.000 0.782 317 G N 0.797 109.560 108.800 -0.062 0.000 2.283 317 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.280 317 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.280 317 G C 0.310 175.165 174.900 -0.076 0.000 1.029 317 G CA 1.008 46.066 45.100 -0.070 0.000 0.840 317 G HN 0.831 nan 8.290 nan 0.000 0.505 318 A N -0.760 122.038 122.820 -0.036 0.000 2.282 318 A HA 0.678 4.997 4.320 -0.001 0.000 0.319 318 A C 0.140 177.763 177.584 0.066 0.000 1.121 318 A CA -0.276 51.760 52.037 -0.001 0.000 0.836 318 A CB 0.750 19.755 19.000 0.009 0.000 1.146 318 A HN 0.192 nan 8.150 nan 0.000 0.494 319 D N 1.707 122.175 120.400 0.113 0.000 2.767 319 D HA 0.341 4.980 4.640 -0.001 0.000 0.241 319 D C 0.588 177.162 176.300 0.456 0.000 1.187 319 D CA 0.047 54.186 54.000 0.232 0.000 0.999 319 D CB -0.303 40.535 40.800 0.064 0.000 1.042 319 D HN 0.460 nan 8.370 nan 0.000 0.510 320 I N 0.254 121.008 120.570 0.308 0.000 3.478 320 I HA -0.077 4.093 4.170 -0.001 0.000 0.206 320 I C 0.536 176.784 176.117 0.219 0.000 1.374 320 I CA 0.191 61.621 61.300 0.216 0.000 0.959 320 I CB 0.262 38.324 38.000 0.102 0.000 1.603 320 I HN 0.126 nan 8.210 nan 0.000 0.910 321 L N 1.391 122.579 121.223 -0.059 0.000 2.324 321 L HA 0.103 4.443 4.340 -0.001 0.000 0.265 321 L C -0.581 176.099 176.870 -0.316 0.000 1.315 321 L CA 0.298 54.923 54.840 -0.360 0.000 0.689 321 L CB -0.239 41.371 42.059 -0.748 0.000 0.918 321 L HN 0.469 nan 8.230 nan 0.000 0.553 322 S N 1.167 116.751 115.700 -0.195 0.000 2.448 322 S HA 0.324 4.793 4.470 -0.001 0.000 0.279 322 S C -0.197 174.305 174.600 -0.164 0.000 1.195 322 S CA -0.233 57.864 58.200 -0.171 0.000 1.051 322 S CB 0.214 63.345 63.200 -0.115 0.000 0.948 322 S HN 0.498 nan 8.310 nan 0.000 0.493 323 D N 4.413 124.708 120.400 -0.176 0.000 2.313 323 D HA 0.201 4.841 4.640 -0.001 0.000 0.239 323 D C 1.060 177.272 176.300 -0.146 0.000 1.142 323 D CA -0.475 53.447 54.000 -0.131 0.000 0.847 323 D CB 1.326 42.047 40.800 -0.130 0.000 1.082 323 D HN 0.368 nan 8.370 nan 0.000 0.480 324 V N 3.701 123.503 119.914 -0.185 0.000 3.174 324 V HA 0.086 4.205 4.120 -0.001 0.000 0.254 324 V C 0.298 176.027 176.094 -0.609 0.000 1.120 324 V CA 0.520 62.553 62.300 -0.445 0.000 1.114 324 V CB -0.999 30.411 31.823 -0.688 0.000 0.756 324 V HN 0.398 nan 8.190 nan 0.000 0.467 325 Y N -1.016 119.260 120.300 -0.040 0.000 2.730 325 Y HA 0.575 5.124 4.550 -0.001 0.000 0.325 325 Y C 0.825 176.704 175.900 -0.036 0.000 1.132 325 Y CA -1.808 56.276 58.100 -0.026 0.000 1.206 325 Y CB 0.162 38.617 38.460 -0.009 0.000 1.390 325 Y HN -0.019 nan 8.280 nan 0.000 0.555 326 N N -0.801 117.988 118.700 0.148 0.000 2.771 326 N HA -0.137 4.602 4.740 -0.001 0.000 0.249 326 N C -1.046 174.468 175.510 0.006 0.000 1.069 326 N CA 0.439 53.518 53.050 0.048 0.000 0.688 326 N CB -1.129 37.360 38.487 0.004 0.000 0.928 326 N HN 0.786 nan 8.380 nan 0.000 0.551 327 A N 1.117 123.944 122.820 0.012 0.000 2.990 327 A HA 0.459 4.778 4.320 -0.001 0.000 0.282 327 A C 0.548 178.122 177.584 -0.016 0.000 1.688 327 A CA 0.253 52.283 52.037 -0.011 0.000 1.391 327 A CB -0.606 18.389 19.000 -0.009 0.000 1.112 327 A HN 0.630 nan 8.150 nan 0.000 0.588 328 N N -0.110 118.569 118.700 -0.035 0.000 2.591 328 N HA 0.543 5.282 4.740 -0.001 0.000 0.263 328 N C -2.751 172.715 175.510 -0.072 0.000 1.308 328 N CA -1.506 51.514 53.050 -0.049 0.000 0.837 328 N CB 1.050 39.518 38.487 -0.033 0.000 1.548 328 N HN -0.098 nan 8.380 nan 0.000 0.493 329 P HA -0.208 nan 4.420 nan 0.000 0.212 329 P C 0.950 178.208 177.300 -0.070 0.000 1.174 329 P CA 2.240 65.289 63.100 -0.085 0.000 0.934 329 P CB -0.109 31.543 31.700 -0.079 0.000 0.791 330 T N -0.367 114.133 114.554 -0.089 0.000 2.699 330 T HA -0.128 4.221 4.350 -0.001 0.000 0.268 330 T C 1.125 175.768 174.700 -0.095 0.000 1.036 330 T CA 1.295 63.333 62.100 -0.104 0.000 1.147 330 T CB -0.941 67.829 68.868 -0.163 0.000 0.862 330 T HN 0.230 nan 8.240 nan 0.000 0.446 334 L N 1.503 122.732 121.223 0.011 0.000 2.071 334 L HA 0.061 4.400 4.340 -0.001 0.000 0.201 334 L C 2.310 179.223 176.870 0.071 0.000 1.076 334 L CA 0.534 55.395 54.840 0.035 0.000 0.755 334 L CB -0.307 41.745 42.059 -0.011 0.000 0.915 334 L HN 0.235 nan 8.230 nan 0.000 0.445 335 I N 0.588 121.174 120.570 0.027 0.000 2.367 335 I HA -0.338 3.832 4.170 -0.001 0.000 0.256 335 I C 2.277 178.434 176.117 0.066 0.000 1.132 335 I CA 1.792 63.102 61.300 0.017 0.000 1.397 335 I CB -0.277 37.692 38.000 -0.051 0.000 1.074 335 I HN 0.276 nan 8.210 nan 0.000 0.435 336 L N -0.277 120.998 121.223 0.087 0.000 2.071 336 L HA -0.129 4.210 4.340 -0.001 0.000 0.201 336 L C 2.298 179.289 176.870 0.201 0.000 1.076 336 L CA 0.773 55.700 54.840 0.146 0.000 0.755 336 L CB -0.568 41.563 42.059 0.120 0.000 0.915 336 L HN 0.115 nan 8.230 nan 0.000 0.445 337 E N -0.480 119.831 120.200 0.184 0.000 2.233 337 E HA -0.235 4.115 4.350 -0.001 0.000 0.199 337 E C 1.855 178.660 176.600 0.341 0.000 1.004 337 E CA 1.768 58.310 56.400 0.237 0.000 0.819 337 E CB -0.170 29.658 29.700 0.214 0.000 0.738 337 E HN 0.496 nan 8.360 nan 0.000 0.478 338 T N 0.563 115.315 114.554 0.329 0.000 2.684 338 T HA -0.098 4.251 4.350 -0.001 0.000 0.253 338 T C 1.379 176.121 174.700 0.070 0.000 1.057 338 T CA 0.619 62.894 62.100 0.292 0.000 1.162 338 T CB -0.539 68.529 68.868 0.334 0.000 0.868 338 T HN 0.156 nan 8.240 nan 0.000 0.409 339 F N 2.846 122.798 119.950 0.004 0.000 2.354 339 F HA -0.146 4.381 4.527 -0.001 0.000 0.300 339 F C 1.681 177.479 175.800 -0.003 0.000 1.052 339 F CA 1.229 59.227 58.000 -0.002 0.000 1.425 339 F CB -0.239 38.753 39.000 -0.013 0.000 1.095 339 F HN 0.175 nan 8.300 nan 0.000 0.560 340 S N -1.348 114.373 115.700 0.035 0.000 2.526 340 S HA 0.673 5.142 4.470 -0.001 0.000 0.245 340 S C 0.637 175.184 174.600 -0.089 0.000 1.103 340 S CA -0.084 58.097 58.200 -0.031 0.000 1.095 340 S CB 0.236 63.495 63.200 0.098 0.000 0.826 340 S HN 0.293 nan 8.310 nan 0.000 0.468 341 A N 1.588 124.267 122.820 -0.235 0.000 1.964 341 A HA 0.497 4.817 4.320 -0.001 0.000 0.198 341 A C 0.580 177.992 177.584 -0.287 0.000 1.599 341 A CA -0.161 51.673 52.037 -0.337 0.000 0.968 341 A CB -0.260 18.170 19.000 -0.949 0.000 1.029 341 A HN 0.645 nan 8.150 nan 0.000 0.508 342 I N 2.106 122.488 120.570 -0.313 0.000 2.680 342 I HA 0.181 4.351 4.170 -0.001 0.000 0.286 342 I C -2.339 173.649 176.117 -0.215 0.000 1.144 342 I CA -1.382 59.777 61.300 -0.235 0.000 1.370 342 I CB -0.307 37.539 38.000 -0.257 0.000 1.420 342 I HN 0.053 nan 8.210 nan 0.000 0.540 343 P HA 0.077 nan 4.420 nan 0.000 0.278 343 P C -0.091 177.123 177.300 -0.144 0.000 1.270 343 P CA -0.171 62.856 63.100 -0.123 0.000 0.800 343 P CB 0.514 32.169 31.700 -0.075 0.000 1.142 344 A N 0.642 123.395 122.820 -0.111 0.000 2.257 344 A HA 0.306 4.625 4.320 -0.001 0.000 0.289 344 A C 0.000 177.540 177.584 -0.074 0.000 1.095 344 A CA -0.433 51.542 52.037 -0.104 0.000 0.836 344 A CB -0.050 18.908 19.000 -0.070 0.000 1.111 344 A HN 0.490 nan 8.150 nan 0.000 0.497 345 N N 0.840 119.506 118.700 -0.056 0.000 2.444 345 N HA 0.275 5.014 4.740 -0.001 0.000 0.271 345 N C 0.189 175.696 175.510 -0.004 0.000 1.069 345 N CA 0.017 53.055 53.050 -0.020 0.000 0.965 345 N CB 1.281 39.771 38.487 0.006 0.000 1.092 345 N HN 0.672 nan 8.380 nan 0.000 0.476 346 E N 1.296 121.473 120.200 -0.039 0.000 3.418 346 E HA -0.319 4.030 4.350 -0.001 0.000 0.455 346 E C 1.520 178.056 176.600 -0.107 0.000 1.600 346 E CA 2.225 58.554 56.400 -0.119 0.000 1.186 346 E CB -1.485 28.034 29.700 -0.302 0.000 1.319 346 E HN 0.717 nan 8.360 nan 0.000 0.429 347 G N -0.054 108.677 108.800 -0.114 0.000 2.599 347 G HA2 0.051 4.010 3.960 -0.001 0.000 0.219 347 G HA3 0.051 4.010 3.960 -0.001 0.000 0.219 347 G C 1.028 175.908 174.900 -0.034 0.000 1.193 347 G CA 1.962 47.024 45.100 -0.064 0.000 0.778 347 G HN 1.504 nan 8.290 nan 0.000 0.589 348 G N -1.285 107.504 108.800 -0.019 0.000 2.629 348 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.154 348 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.154 348 G C -0.226 174.671 174.900 -0.005 0.000 1.077 348 G CA 0.315 45.403 45.100 -0.020 0.000 0.831 348 G HN 0.706 nan 8.290 nan 0.000 0.495 349 K N 0.468 120.872 120.400 0.006 0.000 2.292 349 K HA 0.596 4.916 4.320 -0.001 0.000 0.257 349 K C -0.555 176.058 176.600 0.022 0.000 0.940 349 K CA -0.992 55.306 56.287 0.020 0.000 0.811 349 K CB 0.794 33.313 32.500 0.032 0.000 1.120 349 K HN -0.042 nan 8.250 nan 0.000 0.428 350 K N 5.461 125.882 120.400 0.034 0.000 2.389 350 K HA 0.403 4.723 4.320 -0.001 0.000 0.261 350 K C -0.313 176.366 176.600 0.133 0.000 1.014 350 K CA -0.439 55.879 56.287 0.050 0.000 0.920 350 K CB 0.932 33.437 32.500 0.009 0.000 1.149 350 K HN 0.604 nan 8.250 nan 0.000 0.444 351 I N 1.122 121.805 120.570 0.187 0.000 2.676 351 I HA 0.565 4.734 4.170 -0.001 0.000 0.309 351 I C -0.189 176.083 176.117 0.259 0.000 0.990 351 I CA -1.036 60.371 61.300 0.178 0.000 1.168 351 I CB 1.942 40.016 38.000 0.122 0.000 1.343 351 I HN 0.503 nan 8.210 nan 0.000 0.482 352 A N 4.390 127.273 122.820 0.104 0.000 2.497 352 A HA 0.595 4.915 4.320 -0.001 0.000 0.280 352 A C -1.207 176.289 177.584 -0.146 0.000 1.065 352 A CA -0.380 51.644 52.037 -0.021 0.000 0.781 352 A CB 1.056 20.076 19.000 0.034 0.000 1.289 352 A HN 0.344 nan 8.150 nan 0.000 0.415 353 V N 3.537 123.353 119.914 -0.163 0.000 2.439 353 V HA 0.583 4.703 4.120 -0.001 0.000 0.282 353 V C -0.163 175.827 176.094 -0.174 0.000 1.039 353 V CA -0.193 62.017 62.300 -0.151 0.000 0.913 353 V CB 1.263 33.038 31.823 -0.081 0.000 0.983 353 V HN 0.745 nan 8.190 nan 0.000 0.460 354 L N 4.286 125.397 121.223 -0.186 0.000 2.436 354 L HA 0.899 5.238 4.340 -0.001 0.000 0.268 354 L C -0.223 176.695 176.870 0.079 0.000 0.974 354 L CA -0.475 54.311 54.840 -0.091 0.000 0.826 354 L CB 2.055 44.017 42.059 -0.162 0.000 1.291 354 L HN 0.739 nan 8.230 nan 0.000 0.406 355 A N 1.454 124.323 122.820 0.082 0.000 2.469 355 A HA 0.684 5.003 4.320 -0.001 0.000 0.299 355 A C -0.977 176.648 177.584 0.070 0.000 1.098 355 A CA -0.657 51.419 52.037 0.066 0.000 0.737 355 A CB 1.353 20.332 19.000 -0.035 0.000 1.312 355 A HN 0.653 nan 8.150 nan 0.000 0.414 359 E N 0.314 120.542 120.200 0.046 0.000 3.253 359 E HA -0.251 4.098 4.350 -0.001 0.000 0.284 359 E C 0.613 177.243 176.600 0.050 0.000 0.958 359 E CA 0.817 57.243 56.400 0.043 0.000 0.917 359 E CB -1.276 28.446 29.700 0.035 0.000 1.466 359 E HN 0.451 nan 8.360 nan 0.000 0.455 360 L N -0.517 120.740 121.223 0.057 0.000 2.456 360 L HA -0.001 4.338 4.340 -0.001 0.000 0.224 360 L C 1.493 178.405 176.870 0.070 0.000 1.148 360 L CA 0.983 55.855 54.840 0.053 0.000 0.825 360 L CB -0.868 41.209 42.059 0.030 0.000 0.937 360 L HN 0.486 nan 8.230 nan 0.000 0.450 361 G N 1.128 109.966 108.800 0.064 0.000 2.548 361 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.208 361 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.208 361 G C 0.136 175.067 174.900 0.052 0.000 1.308 361 G CA 0.017 45.150 45.100 0.055 0.000 0.924 361 G HN 0.349 nan 8.290 nan 0.000 0.540 362 D N -0.785 119.637 120.400 0.037 0.000 2.263 362 D HA 0.006 4.645 4.640 -0.001 0.000 0.208 362 D C 1.769 178.089 176.300 0.034 0.000 0.971 362 D CA 1.806 55.823 54.000 0.028 0.000 0.867 362 D CB -0.013 40.794 40.800 0.013 0.000 0.929 362 D HN 0.367 nan 8.370 nan 0.000 0.492 363 Q N -0.314 119.511 119.800 0.042 0.000 2.222 363 Q HA 0.258 4.598 4.340 -0.001 0.000 0.206 363 Q C 1.444 177.493 176.000 0.082 0.000 0.877 363 Q CA -0.105 55.727 55.803 0.049 0.000 0.958 363 Q CB 0.186 28.946 28.738 0.037 0.000 1.075 363 Q HN 0.217 nan 8.270 nan 0.000 0.483 364 S N -1.027 114.734 115.700 0.101 0.000 2.369 364 S HA -0.179 4.291 4.470 -0.001 0.000 0.225 364 S C 1.748 176.520 174.600 0.287 0.000 1.043 364 S CA 1.753 60.056 58.200 0.171 0.000 1.074 364 S CB -0.129 63.184 63.200 0.188 0.000 0.962 364 S HN 0.334 nan 8.310 nan 0.000 0.433 365 V N 1.914 121.944 119.914 0.193 0.000 2.332 365 V HA -0.207 3.912 4.120 -0.001 0.000 0.248 365 V C 2.668 178.846 176.094 0.140 0.000 1.055 365 V CA 2.369 64.763 62.300 0.156 0.000 1.038 365 V CB -0.836 31.018 31.823 0.052 0.000 0.651 365 V HN 0.604 nan 8.190 nan 0.000 0.450 366 Q N -0.513 119.345 119.800 0.097 0.000 2.084 366 Q HA -0.191 4.149 4.340 -0.001 0.000 0.202 366 Q C 2.292 178.343 176.000 0.085 0.000 0.978 366 Q CA 1.690 57.537 55.803 0.073 0.000 0.844 366 Q CB -0.116 28.653 28.738 0.051 0.000 0.898 366 Q HN 0.613 nan 8.270 nan 0.000 0.426 367 L N -0.359 120.915 121.223 0.085 0.000 2.046 367 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 367 L C 2.279 179.142 176.870 -0.012 0.000 1.077 367 L CA 1.572 56.427 54.840 0.026 0.000 0.747 367 L CB -0.508 41.535 42.059 -0.027 0.000 0.896 367 L HN 0.351 nan 8.230 nan 0.000 0.432 368 H N -0.302 118.799 119.070 0.051 0.000 2.321 368 H HA -0.126 4.430 4.556 -0.001 0.000 0.300 368 H C 2.167 177.528 175.328 0.055 0.000 1.087 368 H CA 1.683 57.766 56.048 0.058 0.000 1.319 368 H CB -0.161 29.634 29.762 0.055 0.000 1.379 368 H HN 0.287 nan 8.280 nan 0.000 0.501 369 N N 0.983 119.777 118.700 0.158 0.000 2.192 369 N HA -0.139 4.601 4.740 -0.001 0.000 0.188 369 N C 1.145 176.706 175.510 0.085 0.000 1.013 369 N CA 0.671 53.774 53.050 0.088 0.000 0.863 369 N CB -0.377 38.142 38.487 0.052 0.000 0.990 369 N HN 0.409 nan 8.380 nan 0.000 0.430 373 L N 0.211 121.501 121.223 0.112 0.000 2.395 373 L HA 0.086 4.426 4.340 -0.001 0.000 0.218 373 L C 1.397 178.331 176.870 0.106 0.000 1.130 373 L CA 1.301 56.197 54.840 0.095 0.000 0.826 373 L CB -0.208 41.894 42.059 0.071 0.000 0.941 373 L HN 0.117 nan 8.230 nan 0.000 0.451 374 S N -0.361 115.414 115.700 0.125 0.000 2.557 374 S HA 0.315 4.785 4.470 -0.001 0.000 0.223 374 S C 0.378 175.085 174.600 0.179 0.000 0.969 374 S CA -0.177 58.102 58.200 0.133 0.000 0.927 374 S CB 0.159 63.428 63.200 0.115 0.000 0.806 374 S HN 0.117 nan 8.310 nan 0.000 0.489 375 L N 1.498 122.857 121.223 0.227 0.000 2.305 375 L HA 0.555 4.894 4.340 -0.001 0.000 0.284 375 L C -0.121 176.959 176.870 0.349 0.000 1.013 375 L CA -0.342 54.708 54.840 0.350 0.000 0.819 375 L CB 1.772 44.090 42.059 0.431 0.000 1.227 375 L HN -0.018 nan 8.230 nan 0.000 0.417 376 S N 3.498 119.374 115.700 0.294 0.000 2.605 376 S HA 0.465 4.935 4.470 -0.001 0.000 0.308 376 S C -1.966 172.498 174.600 -0.226 0.000 1.113 376 S CA -1.463 56.742 58.200 0.007 0.000 1.049 376 S CB 1.789 65.001 63.200 0.021 0.000 1.001 376 S HN 0.300 nan 8.310 nan 0.000 0.480 377 P HA -0.137 nan 4.420 nan 0.000 0.216 377 P C 0.921 178.071 177.300 -0.250 0.000 1.150 377 P CA 1.155 63.632 63.100 -1.038 0.000 0.843 377 P CB 0.143 31.292 31.700 -0.918 0.000 0.787 378 D N -0.920 119.379 120.400 -0.169 0.000 2.084 378 D HA -0.139 4.500 4.640 -0.001 0.000 0.194 378 D C 1.616 177.921 176.300 0.008 0.000 0.990 378 D CA 1.334 55.301 54.000 -0.054 0.000 0.826 378 D CB -0.462 40.309 40.800 -0.049 0.000 0.971 378 D HN -0.089 nan 8.370 nan 0.000 0.453 379 V N 0.157 120.087 119.914 0.028 0.000 2.535 379 V HA 0.073 4.192 4.120 -0.001 0.000 0.246 379 V C 1.270 177.426 176.094 0.104 0.000 1.045 379 V CA 0.514 62.845 62.300 0.051 0.000 1.058 379 V CB -0.282 31.570 31.823 0.049 0.000 0.689 379 V HN 0.189 nan 8.190 nan 0.000 0.461 380 L N 1.110 122.455 121.223 0.204 0.000 2.276 380 L HA 0.294 4.633 4.340 -0.001 0.000 0.286 380 L C 0.849 177.930 176.870 0.352 0.000 1.061 380 L CA -0.255 54.765 54.840 0.300 0.000 0.807 380 L CB 1.317 43.637 42.059 0.435 0.000 1.177 380 L HN 0.213 nan 8.230 nan 0.000 0.429 381 D N 3.274 123.817 120.400 0.239 0.000 2.197 381 D HA 0.208 4.848 4.640 -0.001 0.000 0.212 381 D C 0.480 176.879 176.300 0.165 0.000 0.963 381 D CA 1.195 55.316 54.000 0.202 0.000 0.864 381 D CB 0.971 41.819 40.800 0.080 0.000 1.009 381 D HN 0.280 nan 8.370 nan 0.000 0.479 382 I N 0.744 121.394 120.570 0.133 0.000 2.730 382 I HA 0.274 4.443 4.170 -0.001 0.000 0.298 382 I C -1.114 175.052 176.117 0.081 0.000 1.089 382 I CA -0.873 60.491 61.300 0.107 0.000 1.041 382 I CB 3.225 41.282 38.000 0.095 0.000 1.235 382 I HN -0.361 nan 8.210 nan 0.000 0.423 383 V N 6.139 126.062 119.914 0.015 0.000 2.569 383 V HA 0.491 4.611 4.120 -0.001 0.000 0.301 383 V C -0.378 175.649 176.094 -0.112 0.000 1.044 383 V CA -0.450 61.763 62.300 -0.145 0.000 0.874 383 V CB 1.971 33.595 31.823 -0.332 0.000 1.002 383 V HN 0.456 nan 8.190 nan 0.000 0.424 384 I N 4.389 124.861 120.570 -0.164 0.000 2.441 384 I HA 0.572 4.741 4.170 -0.001 0.000 0.295 384 I C -1.092 174.904 176.117 -0.202 0.000 0.994 384 I CA -0.373 60.946 61.300 0.031 0.000 1.144 384 I CB 1.864 39.958 38.000 0.157 0.000 1.314 384 I HN 0.417 nan 8.210 nan 0.000 0.445 385 F N 5.532 125.635 119.950 0.255 0.000 2.482 385 F HA 0.433 4.959 4.527 -0.001 0.000 0.331 385 F C -0.452 175.517 175.800 0.282 0.000 1.115 385 F CA -0.648 57.501 58.000 0.248 0.000 0.955 385 F CB 1.476 40.647 39.000 0.286 0.000 1.136 385 F HN 0.290 nan 8.300 nan 0.000 0.452 386 Y N 2.137 122.567 120.300 0.216 0.000 2.425 386 Y HA 0.804 5.354 4.550 -0.001 0.000 0.344 386 Y C -0.107 175.828 175.900 0.057 0.000 0.969 386 Y CA -1.002 57.153 58.100 0.091 0.000 1.052 386 Y CB 1.547 40.047 38.460 0.066 0.000 1.215 386 Y HN 0.816 nan 8.280 nan 0.000 0.451 387 G N 4.683 113.472 108.800 -0.018 0.000 2.270 387 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.268 387 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.268 387 G C -0.452 174.480 174.900 0.054 0.000 1.312 387 G CA 0.107 45.112 45.100 -0.158 0.000 1.050 387 G HN 0.705 nan 8.290 nan 0.000 0.474 388 E N -1.723 118.492 120.200 0.025 0.000 3.100 388 E HA 0.108 4.457 4.350 -0.001 0.000 0.191 388 E C 1.252 177.844 176.600 -0.013 0.000 1.097 388 E CA 0.290 56.732 56.400 0.070 0.000 1.339 388 E CB 0.263 29.974 29.700 0.018 0.000 1.330 388 E HN 0.301 nan 8.360 nan 0.000 0.511 389 D N 1.076 121.397 120.400 -0.131 0.000 2.311 389 D HA -0.129 4.511 4.640 -0.001 0.000 0.212 389 D C 1.664 177.732 176.300 -0.387 0.000 0.972 389 D CA 0.654 54.503 54.000 -0.251 0.000 0.887 389 D CB 0.141 40.745 40.800 -0.327 0.000 0.915 389 D HN 0.192 nan 8.370 nan 0.000 0.497 390 I N 0.364 120.753 120.570 -0.301 0.000 3.564 390 I HA -0.008 4.161 4.170 -0.001 0.000 0.294 390 I C 1.945 178.021 176.117 -0.069 0.000 1.289 390 I CA 0.075 61.290 61.300 -0.141 0.000 1.325 390 I CB -0.031 38.033 38.000 0.106 0.000 1.039 390 I HN -0.168 nan 8.210 nan 0.000 0.474 391 A N -0.063 122.705 122.820 -0.086 0.000 1.865 391 A HA -0.276 4.043 4.320 -0.001 0.000 0.217 391 A C 2.218 179.596 177.584 -0.342 0.000 1.191 391 A CA 1.902 53.754 52.037 -0.309 0.000 0.623 391 A CB -0.655 18.166 19.000 -0.298 0.000 0.826 391 A HN 0.565 nan 8.150 nan 0.000 0.444 392 Q N -1.272 118.397 119.800 -0.219 0.000 2.291 392 Q HA -0.115 4.225 4.340 -0.001 0.000 0.206 392 Q C 1.970 177.847 176.000 -0.204 0.000 0.976 392 Q CA 1.150 56.843 55.803 -0.183 0.000 0.875 392 Q CB -0.246 28.431 28.738 -0.102 0.000 0.927 392 Q HN 0.598 nan 8.270 nan 0.000 0.450 393 L N 0.312 121.397 121.223 -0.231 0.000 2.072 393 L HA -0.055 4.285 4.340 -0.001 0.000 0.205 393 L C 2.096 178.602 176.870 -0.606 0.000 1.079 393 L CA 1.876 56.553 54.840 -0.271 0.000 0.752 393 L CB -0.713 41.265 42.059 -0.135 0.000 0.906 393 L HN 0.081 nan 8.230 nan 0.000 0.436 394 A N -0.788 121.495 122.820 -0.896 0.000 1.902 394 A HA -0.274 4.045 4.320 -0.001 0.000 0.217 394 A C 2.261 179.569 177.584 -0.459 0.000 1.181 394 A CA 1.738 53.157 52.037 -1.029 0.000 0.623 394 A CB -0.761 17.863 19.000 -0.625 0.000 0.818 394 A HN 0.582 nan 8.150 nan 0.000 0.443 395 Q N 0.186 119.774 119.800 -0.353 0.000 2.096 395 Q HA -0.110 4.229 4.340 -0.001 0.000 0.204 395 Q C 1.798 177.713 176.000 -0.142 0.000 0.982 395 Q CA 1.949 57.621 55.803 -0.218 0.000 0.850 395 Q CB -0.607 28.011 28.738 -0.200 0.000 0.901 395 Q HN 0.646 nan 8.270 nan 0.000 0.422 396 L N -0.240 120.899 121.223 -0.140 0.000 2.017 396 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 396 L C 2.468 179.344 176.870 0.011 0.000 1.073 396 L CA 1.113 55.922 54.840 -0.052 0.000 0.745 396 L CB -0.842 41.196 42.059 -0.035 0.000 0.894 396 L HN 0.345 nan 8.230 nan 0.000 0.432 397 A N 0.230 123.032 122.820 -0.029 0.000 1.902 397 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 397 A C 2.527 180.183 177.584 0.120 0.000 1.181 397 A CA 2.078 54.161 52.037 0.078 0.000 0.623 397 A CB -0.833 18.149 19.000 -0.029 0.000 0.818 397 A HN 0.532 nan 8.150 nan 0.000 0.443 398 S N -0.233 115.471 115.700 0.007 0.000 2.419 398 S HA -0.155 4.314 4.470 -0.001 0.000 0.235 398 S C 1.080 175.712 174.600 0.054 0.000 1.019 398 S CA 1.022 59.235 58.200 0.021 0.000 0.982 398 S CB -0.462 62.711 63.200 -0.046 0.000 0.789 398 S HN 0.724 nan 8.310 nan 0.000 0.490 402 P HA 0.166 nan 4.420 nan 0.000 0.271 402 P C -0.492 176.684 177.300 -0.207 0.000 1.238 402 P CA -0.265 62.631 63.100 -0.341 0.000 0.794 402 P CB 0.352 31.455 31.700 -0.995 0.000 0.959 403 I N 0.772 121.254 120.570 -0.148 0.000 2.556 403 I HA 0.098 4.267 4.170 -0.001 0.000 0.284 403 I C 1.753 177.897 176.117 0.045 0.000 1.114 403 I CA 1.060 62.338 61.300 -0.038 0.000 1.418 403 I CB -0.698 37.289 38.000 -0.021 0.000 1.394 403 I HN 0.799 nan 8.210 nan 0.000 0.552 404 G N 5.466 114.286 108.800 0.033 0.000 2.184 404 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.264 404 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.264 404 G C 0.767 175.716 174.900 0.081 0.000 0.975 404 G CA 0.298 45.408 45.100 0.016 0.000 0.642 404 G HN 0.698 nan 8.290 nan 0.000 0.536 405 H N -0.646 118.399 119.070 -0.043 0.000 2.547 405 H HA 0.487 5.042 4.556 -0.001 0.000 0.266 405 H C 1.107 176.409 175.328 -0.044 0.000 0.988 405 H CA 0.763 56.829 56.048 0.031 0.000 1.147 405 H CB 0.322 30.196 29.762 0.187 0.000 1.365 405 H HN 0.376 nan 8.280 nan 0.000 0.589 406 V N -0.090 119.782 119.914 -0.071 0.000 2.864 406 V HA 0.358 4.477 4.120 -0.001 0.000 0.314 406 V C -0.989 174.924 176.094 -0.301 0.000 1.073 406 V CA -0.998 61.262 62.300 -0.066 0.000 0.956 406 V CB 2.285 34.113 31.823 0.009 0.000 1.023 406 V HN 0.044 nan 8.190 nan 0.000 0.435 407 Y N 1.751 122.133 120.300 0.136 0.000 2.534 407 Y HA 0.649 5.199 4.550 -0.001 0.000 0.345 407 Y C -1.076 174.866 175.900 0.069 0.000 1.031 407 Y CA -0.692 57.414 58.100 0.009 0.000 1.022 407 Y CB 2.265 40.733 38.460 0.014 0.000 1.292 407 Y HN 0.649 nan 8.280 nan 0.000 0.459 408 Y N 2.904 123.080 120.300 -0.208 0.000 2.421 408 Y HA 0.729 5.279 4.550 -0.001 0.000 0.339 408 Y C -2.241 173.381 175.900 -0.463 0.000 0.996 408 Y CA -1.828 56.196 58.100 -0.127 0.000 1.046 408 Y CB 1.130 39.557 38.460 -0.055 0.000 1.226 408 Y HN 0.477 nan 8.280 nan 0.000 0.445 409 F N 4.595 124.099 119.950 -0.744 0.000 2.556 409 F HA 0.507 5.034 4.527 -0.001 0.000 0.314 409 F C -0.129 175.288 175.800 -0.639 0.000 1.106 409 F CA -1.045 56.672 58.000 -0.472 0.000 0.911 409 F CB 2.061 40.924 39.000 -0.228 0.000 1.190 409 F HN 0.351 nan 8.300 nan 0.000 0.448 410 K N 1.974 122.317 120.400 -0.094 0.000 2.107 410 K HA 0.513 4.832 4.320 -0.001 0.000 0.251 410 K C -0.837 175.891 176.600 0.213 0.000 1.012 410 K CA -0.654 55.681 56.287 0.080 0.000 0.920 410 K CB 0.992 33.614 32.500 0.204 0.000 1.033 410 K HN 0.714 nan 8.250 nan 0.000 0.478 411 K N 1.738 122.232 120.400 0.157 0.000 2.589 411 K HA 0.107 4.426 4.320 -0.001 0.000 0.298 411 K C -1.641 174.984 176.600 0.042 0.000 1.136 411 K CA -0.285 56.075 56.287 0.122 0.000 1.020 411 K CB 0.870 33.378 32.500 0.013 0.000 1.345 411 K HN 0.908 nan 8.250 nan 0.000 0.478 412 T N -0.707 113.878 114.554 0.051 0.000 2.618 412 T HA 0.232 4.582 4.350 -0.001 0.000 0.293 412 T C 0.809 175.524 174.700 0.026 0.000 1.093 412 T CA -0.329 61.788 62.100 0.029 0.000 1.061 412 T CB 1.048 69.941 68.868 0.041 0.000 1.498 412 T HN 0.534 nan 8.240 nan 0.000 0.494 413 E N 0.064 120.276 120.200 0.019 0.000 2.427 413 E HA -0.007 4.343 4.350 -0.001 0.000 0.196 413 E C 0.548 177.162 176.600 0.025 0.000 1.028 413 E CA 0.880 57.290 56.400 0.017 0.000 0.864 413 E CB -0.113 29.594 29.700 0.012 0.000 0.813 413 E HN 0.557 nan 8.360 nan 0.000 0.514 414 D N 0.441 120.860 120.400 0.032 0.000 2.394 414 D HA -0.002 4.637 4.640 -0.001 0.000 0.226 414 D C 0.800 177.127 176.300 0.046 0.000 0.990 414 D CA 0.620 54.642 54.000 0.035 0.000 0.902 414 D CB 0.392 41.213 40.800 0.035 0.000 1.038 414 D HN 0.252 nan 8.370 nan 0.000 0.499 415 Q N 0.201 120.037 119.800 0.059 0.000 2.605 415 Q HA 0.516 4.855 4.340 -0.001 0.000 0.296 415 Q C -1.276 174.783 176.000 0.098 0.000 1.056 415 Q CA -0.557 55.291 55.803 0.076 0.000 0.778 415 Q CB 2.364 31.152 28.738 0.084 0.000 1.497 415 Q HN -0.154 nan 8.270 nan 0.000 0.443 416 D N 0.593 121.067 120.400 0.123 0.000 2.492 416 D HA 0.020 4.660 4.640 -0.001 0.000 0.229 416 D C -0.954 175.456 176.300 0.182 0.000 1.345 416 D CA 0.034 54.144 54.000 0.182 0.000 0.912 416 D CB 0.620 41.520 40.800 0.167 0.000 1.526 416 D HN 0.590 nan 8.370 nan 0.000 0.505 417 Q N 2.272 122.175 119.800 0.172 0.000 2.516 417 Q HA 0.057 4.396 4.340 -0.001 0.000 0.245 417 Q C 1.099 177.084 176.000 -0.026 0.000 0.958 417 Q CA -0.236 55.627 55.803 0.099 0.000 0.959 417 Q CB -0.144 28.692 28.738 0.164 0.000 1.403 417 Q HN 0.421 nan 8.270 nan 0.000 0.405 418 F N 1.613 121.470 119.950 -0.155 0.000 2.171 418 F HA -0.190 4.337 4.527 -0.001 0.000 0.300 418 F C 1.938 177.541 175.800 -0.329 0.000 1.090 418 F CA 1.636 59.429 58.000 -0.345 0.000 1.293 418 F CB 0.104 39.016 39.000 -0.146 0.000 1.013 418 F HN 0.185 nan 8.300 nan 0.000 0.486 419 E N 0.708 120.688 120.200 -0.367 0.000 2.049 419 E HA -0.234 4.116 4.350 -0.001 0.000 0.198 419 E C 1.916 178.256 176.600 -0.433 0.000 1.007 419 E CA 2.226 58.373 56.400 -0.420 0.000 0.809 419 E CB -0.506 29.084 29.700 -0.184 0.000 0.749 419 E HN 0.456 nan 8.360 nan 0.000 0.450 420 D N -0.277 119.943 120.400 -0.301 0.000 2.219 420 D HA -0.134 4.506 4.640 -0.001 0.000 0.205 420 D C 1.954 177.871 176.300 -0.638 0.000 0.970 420 D CA 0.602 54.455 54.000 -0.245 0.000 0.851 420 D CB -0.149 40.685 40.800 0.057 0.000 0.943 420 D HN 0.201 nan 8.370 nan 0.000 0.488 421 L N 1.128 121.704 121.223 -1.078 0.000 2.027 421 L HA -0.132 4.208 4.340 -0.001 0.000 0.206 421 L C 2.250 178.577 176.870 -0.904 0.000 1.074 421 L CA 1.259 55.131 54.840 -1.613 0.000 0.745 421 L CB -0.746 40.502 42.059 -1.352 0.000 0.898 421 L HN -0.182 nan 8.230 nan 0.000 0.433 422 V N 0.565 119.995 119.914 -0.807 0.000 2.220 422 V HA -0.463 3.657 4.120 -0.001 0.000 0.250 422 V C 2.614 178.456 176.094 -0.420 0.000 1.053 422 V CA 2.619 64.549 62.300 -0.615 0.000 1.019 422 V CB -1.014 30.394 31.823 -0.691 0.000 0.646 422 V HN 0.609 nan 8.190 nan 0.000 0.455 423 K N -0.543 119.637 120.400 -0.367 0.000 2.001 423 K HA -0.395 3.925 4.320 -0.001 0.000 0.223 423 K C 2.328 178.788 176.600 -0.234 0.000 1.055 423 K CA 2.686 58.826 56.287 -0.245 0.000 0.965 423 K CB -0.467 31.919 32.500 -0.190 0.000 0.730 423 K HN 0.434 nan 8.250 nan 0.000 0.449 424 Q N 0.611 120.257 119.800 -0.257 0.000 2.103 424 Q HA -0.203 4.136 4.340 -0.001 0.000 0.213 424 Q C 1.894 177.732 176.000 -0.270 0.000 1.008 424 Q CA 2.691 58.344 55.803 -0.249 0.000 0.879 424 Q CB -0.572 28.071 28.738 -0.158 0.000 0.946 424 Q HN 0.358 nan 8.270 nan 0.000 0.413 425 V N 0.424 120.162 119.914 -0.292 0.000 2.295 425 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 425 V C 2.667 178.668 176.094 -0.154 0.000 1.049 425 V CA 2.924 65.097 62.300 -0.212 0.000 1.024 425 V CB -1.835 29.860 31.823 -0.214 0.000 0.648 425 V HN 0.595 nan 8.190 nan 0.000 0.447 426 K N 0.386 120.689 120.400 -0.162 0.000 2.001 426 K HA -0.292 4.027 4.320 -0.001 0.000 0.214 426 K C 2.205 178.748 176.600 -0.094 0.000 1.050 426 K CA 2.051 58.267 56.287 -0.118 0.000 0.934 426 K CB -1.105 31.320 32.500 -0.125 0.000 0.718 426 K HN 0.591 nan 8.250 nan 0.000 0.443 427 E N 0.628 120.765 120.200 -0.104 0.000 2.085 427 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 427 E C 2.289 178.851 176.600 -0.064 0.000 0.994 427 E CA 1.797 58.151 56.400 -0.076 0.000 0.801 427 E CB -0.182 29.472 29.700 -0.076 0.000 0.743 427 E HN 0.551 nan 8.360 nan 0.000 0.453 428 S N 0.557 116.201 115.700 -0.093 0.000 2.355 428 S HA -0.117 4.352 4.470 -0.001 0.000 0.222 428 S C 0.930 175.512 174.600 -0.030 0.000 1.031 428 S CA 0.192 58.353 58.200 -0.065 0.000 0.993 428 S CB -0.220 62.913 63.200 -0.112 0.000 0.859 428 S HN 0.235 nan 8.310 nan 0.000 0.453 429 L N 2.706 123.906 121.223 -0.039 0.000 2.500 429 L HA 0.443 4.782 4.340 -0.001 0.000 0.272 429 L C 0.476 177.339 176.870 -0.012 0.000 1.149 429 L CA -0.029 54.802 54.840 -0.015 0.000 0.897 429 L CB -0.185 41.861 42.059 -0.022 0.000 1.178 429 L HN 0.079 nan 8.230 nan 0.000 0.473 430 G N 3.398 112.202 108.800 0.007 0.000 2.437 430 G HA2 0.504 4.463 3.960 -0.001 0.000 0.319 430 G HA3 0.504 4.463 3.960 -0.001 0.000 0.319 430 G C 0.625 175.513 174.900 -0.019 0.000 1.158 430 G CA -0.243 44.861 45.100 0.007 0.000 0.899 430 G HN 1.038 nan 8.290 nan 0.000 0.502 431 A N 0.049 122.826 122.820 -0.071 0.000 2.225 431 A HA -0.006 4.314 4.320 -0.001 0.000 0.215 431 A C 1.107 178.468 177.584 -0.372 0.000 1.164 431 A CA 0.936 52.849 52.037 -0.206 0.000 0.710 431 A CB -0.314 18.528 19.000 -0.263 0.000 0.780 431 A HN 0.635 nan 8.150 nan 0.000 0.473 432 H N -0.211 118.860 119.070 0.002 0.000 2.549 432 H HA 0.230 4.786 4.556 -0.001 0.000 0.253 432 H C -1.014 174.314 175.328 0.002 0.000 1.170 432 H CA -0.544 55.502 56.048 -0.003 0.000 0.943 432 H CB 0.222 29.979 29.762 -0.009 0.000 1.849 432 H HN 0.427 nan 8.280 nan 0.000 0.603 433 D N 0.773 121.220 120.400 0.079 0.000 2.414 433 D HA 0.283 4.923 4.640 -0.001 0.000 0.241 433 D C 0.118 176.478 176.300 0.099 0.000 1.008 433 D CA -0.543 53.504 54.000 0.078 0.000 1.001 433 D CB 2.042 42.883 40.800 0.068 0.000 1.277 433 D HN 0.162 nan 8.370 nan 0.000 0.538 434 Q N 0.719 120.604 119.800 0.141 0.000 2.339 434 Q HA 0.539 4.879 4.340 -0.001 0.000 0.268 434 Q C -0.621 175.628 176.000 0.415 0.000 1.027 434 Q CA -0.417 55.553 55.803 0.279 0.000 0.759 434 Q CB 2.487 31.351 28.738 0.209 0.000 1.244 434 Q HN 0.362 nan 8.270 nan 0.000 0.464 435 I N 3.929 124.695 120.570 0.327 0.000 2.354 435 I HA 0.316 4.486 4.170 -0.001 0.000 0.286 435 I C -1.208 174.904 176.117 -0.008 0.000 1.007 435 I CA -0.972 60.439 61.300 0.184 0.000 1.167 435 I CB 0.728 38.771 38.000 0.072 0.000 1.320 435 I HN 0.616 nan 8.210 nan 0.000 0.458 436 L N 8.301 129.313 121.223 -0.350 0.000 2.278 436 L HA 0.390 4.729 4.340 -0.001 0.000 0.287 436 L C -1.446 175.171 176.870 -0.422 0.000 1.072 436 L CA -0.678 53.691 54.840 -0.785 0.000 0.819 436 L CB 0.874 41.832 42.059 -1.836 0.000 1.176 436 L HN 0.574 nan 8.230 nan 0.000 0.435 437 L N 6.182 127.225 121.223 -0.299 0.000 2.276 437 L HA 0.484 4.823 4.340 -0.001 0.000 0.286 437 L C -0.338 176.416 176.870 -0.193 0.000 1.024 437 L CA -0.058 54.667 54.840 -0.192 0.000 0.826 437 L CB 1.275 43.262 42.059 -0.120 0.000 1.211 437 L HN 0.421 nan 8.230 nan 0.000 0.422 438 K N 2.123 122.423 120.400 -0.166 0.000 2.426 438 K HA 0.960 5.279 4.320 -0.001 0.000 0.251 438 K C -0.540 176.013 176.600 -0.079 0.000 0.941 438 K CA -0.204 56.001 56.287 -0.136 0.000 0.808 438 K CB 2.218 34.628 32.500 -0.150 0.000 1.265 438 K HN 0.648 nan 8.250 nan 0.000 0.432 439 G N 0.757 109.515 108.800 -0.070 0.000 2.317 439 G HA2 0.078 4.037 3.960 -0.001 0.000 0.445 439 G HA3 0.078 4.037 3.960 -0.001 0.000 0.445 439 G C -1.288 173.575 174.900 -0.062 0.000 1.486 439 G CA -0.677 44.401 45.100 -0.037 0.000 0.991 439 G HN 0.585 nan 8.290 nan 0.000 0.660 440 S N -0.079 115.595 115.700 -0.043 0.000 2.711 440 S HA -0.052 4.418 4.470 -0.001 0.000 0.320 440 S C 0.979 175.519 174.600 -0.101 0.000 1.240 440 S CA 0.614 58.776 58.200 -0.062 0.000 1.034 440 S CB 0.138 63.314 63.200 -0.040 0.000 0.741 440 S HN 0.703 nan 8.310 nan 0.000 0.496 441 N N 1.636 120.260 118.700 -0.127 0.000 2.452 441 N HA 0.156 4.895 4.740 -0.001 0.000 0.266 441 N C -0.068 175.369 175.510 -0.122 0.000 1.175 441 N CA -0.283 52.677 53.050 -0.150 0.000 0.945 441 N CB 0.301 38.666 38.487 -0.203 0.000 1.063 441 N HN 0.656 nan 8.380 nan 0.000 0.472 445 L N 2.717 123.806 121.223 -0.224 0.000 2.089 445 L HA -0.023 4.316 4.340 -0.001 0.000 0.213 445 L C 2.087 178.899 176.870 -0.098 0.000 1.079 445 L CA 2.657 57.446 54.840 -0.086 0.000 0.758 445 L CB -0.822 41.191 42.059 -0.076 0.000 0.891 445 L HN 0.280 nan 8.230 nan 0.000 0.433 446 A N -0.901 121.841 122.820 -0.129 0.000 1.898 446 A HA -0.206 4.114 4.320 -0.001 0.000 0.216 446 A C 2.403 179.955 177.584 -0.052 0.000 1.181 446 A CA 1.808 53.792 52.037 -0.088 0.000 0.620 446 A CB -0.511 18.436 19.000 -0.090 0.000 0.819 446 A HN 0.520 nan 8.150 nan 0.000 0.442 447 K N -0.968 119.382 120.400 -0.083 0.000 2.026 447 K HA -0.133 4.187 4.320 -0.001 0.000 0.208 447 K C 1.951 178.665 176.600 0.190 0.000 1.048 447 K CA 1.453 57.764 56.287 0.040 0.000 0.929 447 K CB -0.371 32.153 32.500 0.038 0.000 0.713 447 K HN 0.372 nan 8.250 nan 0.000 0.439 448 L N 1.112 122.519 121.223 0.307 0.000 1.990 448 L HA -0.211 4.128 4.340 -0.001 0.000 0.213 448 L C 2.020 178.944 176.870 0.090 0.000 1.072 448 L CA 1.580 56.598 54.840 0.297 0.000 0.755 448 L CB -0.567 41.689 42.059 0.328 0.000 0.889 448 L HN -0.050 nan 8.230 nan 0.000 0.432 449 V N 0.066 120.007 119.914 0.044 0.000 2.317 449 V HA -0.385 3.735 4.120 -0.001 0.000 0.251 449 V C 2.552 178.653 176.094 0.012 0.000 1.065 449 V CA 2.154 64.458 62.300 0.007 0.000 1.049 449 V CB -0.843 30.970 31.823 -0.016 0.000 0.651 449 V HN 0.665 nan 8.190 nan 0.000 0.450 450 E N 0.295 120.509 120.200 0.024 0.000 2.000 450 E HA -0.240 4.110 4.350 -0.001 0.000 0.199 450 E C 2.364 178.972 176.600 0.013 0.000 1.011 450 E CA 1.870 58.282 56.400 0.020 0.000 0.836 450 E CB -0.277 29.441 29.700 0.029 0.000 0.778 450 E HN 0.551 nan 8.360 nan 0.000 0.462 451 S N 1.122 116.833 115.700 0.017 0.000 2.407 451 S HA -0.274 4.196 4.470 -0.001 0.000 0.244 451 S C 2.054 176.640 174.600 -0.024 0.000 1.077 451 S CA 1.963 60.155 58.200 -0.014 0.000 1.159 451 S CB -0.762 62.413 63.200 -0.042 0.000 1.045 451 S HN 0.303 nan 8.310 nan 0.000 0.438 452 L N 1.257 122.466 121.223 -0.023 0.000 2.010 452 L HA -0.272 4.068 4.340 -0.001 0.000 0.219 452 L C 2.595 179.456 176.870 -0.014 0.000 1.077 452 L CA 1.937 56.762 54.840 -0.024 0.000 0.773 452 L CB -0.925 41.125 42.059 -0.016 0.000 0.892 452 L HN 0.409 nan 8.230 nan 0.000 0.436 453 E N 0.154 120.352 120.200 -0.004 0.000 2.051 453 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 453 E C 0.803 177.401 176.600 -0.002 0.000 0.991 453 E CA 0.283 56.684 56.400 0.002 0.000 0.799 453 E CB -0.352 29.353 29.700 0.008 0.000 0.748 453 E HN 0.556 nan 8.360 nan 0.000 0.449 454 N N 0.000 118.697 118.700 -0.005 0.000 1.763 454 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 454 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 454 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 454 N HN 0.000 nan 8.380 nan 0.000 0.667