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 1v0l_1_A DATA FIRST_RESID 2 DATA SEQUENCE ESTLGAAAAQ SGRYFGTAIA SGRLSDSTYT SIAGREFNMV TAENEMKIDA DATA SEQUENCE TEPQRGQFNF SSADRVYNWA VQNGKQVRGH TLAWHSQQPG WMQSLSGSAL DATA SEQUENCE RQAMIDHING VMAHYKGKIV QWDVVNEAFA DGSSGARRDS NLQRSGNDWI DATA SEQUENCE EVAFRTARAA DPSAKLCYND YNVENWTWAK TQAMYNMVRD FKQRGVPIDC DATA SEQUENCE VGFQSHFNSG SPYNSNFRTT LQNFAALGVD VAITELDIQG APASTYANVT DATA SEQUENCE NDCLAVSRCL GITVWGVRDS DSWRSEQTPL LFNNDGSKKA AYTAVLDALN DATA SEQUENCE GG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.584 176.600 -0.026 0.000 1.382 2 E CA 0.000 56.385 56.400 -0.024 0.000 0.976 2 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 3 S N -1.505 114.186 115.700 -0.015 0.000 2.524 3 S HA 0.121 4.605 4.470 0.022 0.000 0.215 3 S C 0.720 175.335 174.600 0.025 0.000 0.986 3 S CA 0.585 58.787 58.200 0.003 0.000 0.911 3 S CB -0.010 63.191 63.200 0.002 0.000 0.805 3 S HN 0.490 nan 8.310 nan 0.000 0.501 4 T N -1.317 113.233 114.554 -0.007 0.000 2.906 4 T HA 0.647 5.010 4.350 0.022 0.000 0.295 4 T C 0.834 175.471 174.700 -0.105 0.000 1.075 4 T CA -0.958 61.135 62.100 -0.011 0.000 1.005 4 T CB 1.184 70.034 68.868 -0.030 0.000 1.136 4 T HN 0.007 nan 8.240 nan 0.000 0.498 5 L N 1.136 122.234 121.223 -0.209 0.000 2.017 5 L HA 0.111 4.464 4.340 0.022 0.000 0.208 5 L C 2.985 179.776 176.870 -0.131 0.000 1.073 5 L CA 1.828 56.437 54.840 -0.386 0.000 0.745 5 L CB -1.042 40.554 42.059 -0.772 0.000 0.894 5 L HN 0.980 nan 8.230 nan 0.000 0.432 6 G N -0.385 108.408 108.800 -0.011 0.000 2.421 6 G HA2 -0.236 3.737 3.960 0.022 0.000 0.216 6 G HA3 -0.236 3.737 3.960 0.022 0.000 0.216 6 G C 1.776 176.725 174.900 0.081 0.000 1.171 6 G CA 0.827 46.011 45.100 0.140 0.000 0.775 6 G HN 0.460 nan 8.290 nan 0.000 0.543 7 A N 1.102 123.935 122.820 0.022 0.000 1.933 7 A HA 0.287 4.620 4.320 0.022 0.000 0.218 7 A C 2.804 180.391 177.584 0.005 0.000 1.175 7 A CA 2.215 54.259 52.037 0.013 0.000 0.628 7 A CB -0.737 18.260 19.000 -0.005 0.000 0.814 7 A HN 0.769 nan 8.150 nan 0.000 0.444 8 A N -0.084 122.723 122.820 -0.022 0.000 1.902 8 A HA 0.169 4.502 4.320 0.022 0.000 0.217 8 A C 2.507 180.091 177.584 -0.000 0.000 1.181 8 A CA 2.042 54.059 52.037 -0.033 0.000 0.623 8 A CB -1.026 17.922 19.000 -0.087 0.000 0.818 8 A HN 1.058 nan 8.150 nan 0.000 0.443 9 A N -0.123 122.721 122.820 0.040 0.000 1.933 9 A HA 0.146 4.479 4.320 0.022 0.000 0.218 9 A C 2.457 180.079 177.584 0.063 0.000 1.175 9 A CA 2.043 54.130 52.037 0.084 0.000 0.628 9 A CB -0.951 18.167 19.000 0.197 0.000 0.814 9 A HN 1.096 nan 8.150 nan 0.000 0.444 10 A N -1.101 121.760 122.820 0.069 0.000 2.019 10 A HA -0.155 4.178 4.320 0.022 0.000 0.219 10 A C 2.014 179.618 177.584 0.034 0.000 1.164 10 A CA 1.405 53.478 52.037 0.060 0.000 0.644 10 A CB -0.416 18.620 19.000 0.061 0.000 0.805 10 A HN 0.542 nan 8.150 nan 0.000 0.449 11 Q N 0.200 120.012 119.800 0.021 0.000 2.291 11 Q HA -0.121 4.232 4.340 0.022 0.000 0.206 11 Q C 1.870 177.875 176.000 0.008 0.000 0.976 11 Q CA 1.664 57.473 55.803 0.010 0.000 0.875 11 Q CB -0.319 28.419 28.738 0.001 0.000 0.927 11 Q HN 0.805 nan 8.270 nan 0.000 0.450 12 S N -2.051 113.655 115.700 0.010 0.000 2.568 12 S HA 0.375 4.858 4.470 0.022 0.000 0.232 12 S C 1.117 175.721 174.600 0.007 0.000 0.975 12 S CA 0.322 58.524 58.200 0.004 0.000 0.949 12 S CB 0.821 64.019 63.200 -0.003 0.000 0.829 12 S HN 0.399 nan 8.310 nan 0.000 0.479 13 G N 1.174 109.985 108.800 0.019 0.000 2.141 13 G HA2 -0.226 3.747 3.960 0.022 0.000 0.242 13 G HA3 -0.226 3.747 3.960 0.022 0.000 0.242 13 G C 0.041 174.961 174.900 0.034 0.000 0.982 13 G CA -0.125 44.992 45.100 0.028 0.000 0.662 13 G HN 0.607 nan 8.290 nan 0.000 0.527 14 R N -0.959 119.556 120.500 0.025 0.000 2.856 14 R HA 0.703 5.056 4.340 0.022 0.000 0.258 14 R C 0.052 176.394 176.300 0.070 0.000 1.066 14 R CA -0.774 55.313 56.100 -0.021 0.000 1.045 14 R CB 0.907 31.156 30.300 -0.085 0.000 1.178 14 R HN 0.434 nan 8.270 nan 0.000 0.499 15 Y N -1.292 119.054 120.300 0.076 0.000 2.567 15 Y HA 0.674 5.236 4.550 0.021 0.000 0.333 15 Y C -1.076 174.921 175.900 0.161 0.000 1.106 15 Y CA -1.596 56.569 58.100 0.108 0.000 1.157 15 Y CB 0.935 39.436 38.460 0.069 0.000 1.277 15 Y HN 0.400 nan 8.280 nan 0.000 0.490 16 F N 1.480 121.649 119.950 0.366 0.000 2.539 16 F HA 0.758 5.297 4.527 0.020 0.000 0.328 16 F C 0.010 176.134 175.800 0.539 0.000 1.148 16 F CA -0.804 57.418 58.000 0.371 0.000 0.940 16 F CB 1.497 40.638 39.000 0.235 0.000 1.194 16 F HN 0.934 nan 8.300 nan 0.000 0.438 17 G N 2.072 111.102 108.800 0.384 0.000 2.644 17 G HA2 0.616 4.589 3.960 0.022 0.000 0.307 17 G HA3 0.616 4.589 3.960 0.022 0.000 0.307 17 G C -1.379 173.419 174.900 -0.169 0.000 1.250 17 G CA -0.702 44.527 45.100 0.215 0.000 0.996 17 G HN 0.604 nan 8.290 nan 0.000 0.489 18 T N -1.670 112.594 114.554 -0.484 0.000 2.841 18 T HA 0.642 5.005 4.350 0.022 0.000 0.296 18 T C -0.474 173.967 174.700 -0.430 0.000 1.166 18 T CA 0.128 61.833 62.100 -0.658 0.000 1.007 18 T CB 1.380 69.446 68.868 -1.337 0.000 1.253 18 T HN 1.161 nan 8.240 nan 0.000 0.511 19 A N 3.037 125.550 122.820 -0.513 0.000 2.366 19 A HA 0.674 5.007 4.320 0.022 0.000 0.272 19 A C -0.377 176.920 177.584 -0.480 0.000 1.135 19 A CA -0.447 51.174 52.037 -0.692 0.000 0.804 19 A CB -0.057 18.056 19.000 -1.479 0.000 1.064 19 A HN 0.655 nan 8.150 nan 0.000 0.499 20 I N 1.593 121.953 120.570 -0.350 0.000 2.474 20 I HA 0.506 4.689 4.170 0.022 0.000 0.294 20 I C 0.419 176.437 176.117 -0.166 0.000 1.005 20 I CA -0.305 60.864 61.300 -0.219 0.000 1.113 20 I CB 1.467 39.316 38.000 -0.252 0.000 1.289 20 I HN 0.709 nan 8.210 nan 0.000 0.436 21 A N 3.809 126.569 122.820 -0.101 0.000 2.271 21 A HA 0.411 4.744 4.320 0.022 0.000 0.317 21 A C 1.004 178.503 177.584 -0.142 0.000 1.245 21 A CA -0.268 51.687 52.037 -0.137 0.000 0.857 21 A CB 1.163 20.054 19.000 -0.182 0.000 1.175 21 A HN 0.803 nan 8.150 nan 0.000 0.512 22 S N 2.661 118.307 115.700 -0.090 0.000 2.383 22 S HA -0.119 4.364 4.470 0.022 0.000 0.229 22 S C 1.838 176.382 174.600 -0.093 0.000 1.030 22 S CA 2.304 60.462 58.200 -0.069 0.000 1.002 22 S CB -0.414 62.785 63.200 -0.001 0.000 0.829 22 S HN 1.160 nan 8.310 nan 0.000 0.467 23 G N 0.225 108.963 108.800 -0.102 0.000 2.559 23 G HA2 -0.067 3.906 3.960 0.022 0.000 0.216 23 G HA3 -0.067 3.906 3.960 0.022 0.000 0.216 23 G C 1.503 176.303 174.900 -0.166 0.000 1.126 23 G CA 0.046 45.082 45.100 -0.106 0.000 0.778 23 G HN 0.522 nan 8.290 nan 0.000 0.543 24 R N -0.562 119.775 120.500 -0.272 0.000 2.334 24 R HA 0.345 4.698 4.340 0.022 0.000 0.216 24 R C 1.516 177.641 176.300 -0.291 0.000 0.905 24 R CA -0.279 55.566 56.100 -0.426 0.000 1.064 24 R CB 0.073 29.802 30.300 -0.952 0.000 1.046 24 R HN 0.295 nan 8.270 nan 0.000 0.508 25 L N 0.602 121.719 121.223 -0.178 0.000 2.610 25 L HA -0.015 4.338 4.340 0.022 0.000 0.232 25 L C 1.416 178.266 176.870 -0.033 0.000 1.149 25 L CA 0.678 55.439 54.840 -0.132 0.000 0.872 25 L CB 0.023 41.974 42.059 -0.180 0.000 0.992 25 L HN 0.175 nan 8.230 nan 0.000 0.447 26 S N -3.179 112.496 115.700 -0.041 0.000 2.556 26 S HA 0.017 4.500 4.470 0.022 0.000 0.216 26 S C 0.571 175.168 174.600 -0.005 0.000 0.970 26 S CA -0.472 57.724 58.200 -0.008 0.000 0.912 26 S CB -0.075 63.114 63.200 -0.018 0.000 0.790 26 S HN 0.252 nan 8.310 nan 0.000 0.504 27 D N 1.748 122.137 120.400 -0.018 0.000 2.380 27 D HA 0.374 5.027 4.640 0.022 0.000 0.230 27 D C 0.538 176.879 176.300 0.068 0.000 1.154 27 D CA -0.105 53.896 54.000 0.000 0.000 0.859 27 D CB 1.466 42.225 40.800 -0.067 0.000 1.045 27 D HN 0.048 nan 8.370 nan 0.000 0.495 28 S N 2.093 117.825 115.700 0.053 0.000 2.382 28 S HA -0.128 4.355 4.470 0.022 0.000 0.228 28 S C 1.823 176.460 174.600 0.062 0.000 1.027 28 S CA 1.240 59.477 58.200 0.062 0.000 0.991 28 S CB 0.070 63.294 63.200 0.041 0.000 0.823 28 S HN 0.614 nan 8.310 nan 0.000 0.469 29 T N 0.798 115.384 114.554 0.054 0.000 2.708 29 T HA -0.109 4.254 4.350 0.022 0.000 0.266 29 T C 1.539 176.269 174.700 0.050 0.000 1.037 29 T CA 1.389 63.511 62.100 0.036 0.000 1.146 29 T CB -0.483 68.402 68.868 0.029 0.000 0.865 29 T HN 0.489 nan 8.240 nan 0.000 0.435 30 Y N 2.504 122.766 120.300 -0.064 0.000 2.097 30 Y HA -0.248 4.313 4.550 0.019 0.000 0.282 30 Y C 2.848 178.710 175.900 -0.064 0.000 1.152 30 Y CA 2.107 60.153 58.100 -0.090 0.000 1.136 30 Y CB -0.816 37.575 38.460 -0.115 0.000 0.975 30 Y HN 0.341 nan 8.280 nan 0.000 0.498 31 T N -3.052 111.567 114.554 0.107 0.000 2.867 31 T HA -0.168 4.195 4.350 0.022 0.000 0.268 31 T C 2.160 176.971 174.700 0.185 0.000 1.057 31 T CA 1.333 63.512 62.100 0.131 0.000 1.136 31 T CB -0.908 68.116 68.868 0.259 0.000 0.874 31 T HN 0.377 nan 8.240 nan 0.000 0.466 32 S N 0.967 116.719 115.700 0.087 0.000 2.387 32 S HA 0.056 4.539 4.470 0.022 0.000 0.226 32 S C 2.073 176.663 174.600 -0.018 0.000 1.026 32 S CA 0.527 58.756 58.200 0.048 0.000 0.972 32 S CB -0.632 62.581 63.200 0.021 0.000 0.814 32 S HN 0.587 nan 8.310 nan 0.000 0.477 33 I N 1.822 122.333 120.570 -0.099 0.000 2.202 33 I HA -0.082 4.101 4.170 0.022 0.000 0.242 33 I C 3.001 179.021 176.117 -0.162 0.000 1.091 33 I CA 1.139 62.301 61.300 -0.230 0.000 1.368 33 I CB -0.642 37.093 38.000 -0.441 0.000 1.058 33 I HN 0.429 nan 8.210 nan 0.000 0.410 34 A N 1.001 123.772 122.820 -0.081 0.000 1.933 34 A HA -0.117 4.216 4.320 0.022 0.000 0.218 34 A C 2.423 180.220 177.584 0.355 0.000 1.175 34 A CA 1.847 54.003 52.037 0.199 0.000 0.628 34 A CB -1.400 17.542 19.000 -0.098 0.000 0.814 34 A HN 0.470 nan 8.150 nan 0.000 0.444 35 G N -0.512 108.467 108.800 0.299 0.000 2.440 35 G HA2 -0.274 3.699 3.960 0.022 0.000 0.218 35 G HA3 -0.274 3.699 3.960 0.022 0.000 0.218 35 G C 1.758 176.673 174.900 0.025 0.000 1.154 35 G CA 1.084 46.266 45.100 0.138 0.000 0.767 35 G HN 0.577 nan 8.290 nan 0.000 0.552 36 R N 0.091 120.586 120.500 -0.008 0.000 2.075 36 R HA -0.013 4.340 4.340 0.022 0.000 0.232 36 R C 2.158 178.406 176.300 -0.086 0.000 1.126 36 R CA 1.375 57.444 56.100 -0.051 0.000 0.963 36 R CB -0.071 30.189 30.300 -0.067 0.000 0.858 36 R HN 0.232 nan 8.270 nan 0.000 0.435 37 E N -0.656 119.434 120.200 -0.184 0.000 2.340 37 E HA 0.047 4.410 4.350 0.022 0.000 0.194 37 E C -0.340 175.963 176.600 -0.494 0.000 0.996 37 E CA 0.397 56.552 56.400 -0.408 0.000 0.869 37 E CB 0.361 29.648 29.700 -0.689 0.000 0.835 37 E HN 0.120 nan 8.360 nan 0.000 0.493 38 F N 1.508 121.540 119.950 0.138 0.000 2.522 38 F HA 0.229 4.767 4.527 0.019 0.000 0.324 38 F C 0.995 176.864 175.800 0.115 0.000 1.077 38 F CA -1.135 56.974 58.000 0.183 0.000 0.944 38 F CB 1.031 40.145 39.000 0.189 0.000 1.175 38 F HN -0.184 nan 8.300 nan 0.000 0.468 39 N N 0.953 119.844 118.700 0.319 0.000 2.200 39 N HA 0.313 5.066 4.740 0.022 0.000 0.224 39 N C -0.687 174.882 175.510 0.100 0.000 1.179 39 N CA -0.047 53.102 53.050 0.167 0.000 0.877 39 N CB 0.734 39.302 38.487 0.135 0.000 1.072 39 N HN 0.588 nan 8.380 nan 0.000 0.519 40 M N 0.297 119.963 119.600 0.111 0.000 2.421 40 M HA 0.548 5.041 4.480 0.022 0.000 0.287 40 M C -2.215 174.057 176.300 -0.046 0.000 1.183 40 M CA -0.702 54.549 55.300 -0.081 0.000 0.916 40 M CB 2.448 34.842 32.600 -0.343 0.000 1.701 40 M HN -0.171 nan 8.290 nan 0.000 0.470 41 V N 2.865 122.720 119.914 -0.100 0.000 2.656 41 V HA 0.765 4.899 4.120 0.022 0.000 0.307 41 V C -0.682 175.334 176.094 -0.129 0.000 1.051 41 V CA -0.540 61.711 62.300 -0.082 0.000 0.893 41 V CB 2.469 34.305 31.823 0.022 0.000 0.999 41 V HN 0.908 nan 8.190 nan 0.000 0.426 42 T N 3.415 117.883 114.554 -0.143 0.000 2.829 42 T HA 0.662 5.025 4.350 0.022 0.000 0.280 42 T C 0.088 174.706 174.700 -0.138 0.000 0.999 42 T CA -0.284 61.746 62.100 -0.117 0.000 0.983 42 T CB 1.681 70.529 68.868 -0.034 0.000 0.968 42 T HN 0.947 nan 8.240 nan 0.000 0.446 43 A N 1.909 124.694 122.820 -0.058 0.000 2.454 43 A HA 0.245 4.578 4.320 0.022 0.000 0.260 43 A C 1.362 178.926 177.584 -0.033 0.000 1.106 43 A CA -0.342 51.675 52.037 -0.033 0.000 0.780 43 A CB -0.015 19.017 19.000 0.052 0.000 1.044 43 A HN 1.062 nan 8.150 nan 0.000 0.498 44 E N 1.914 122.018 120.200 -0.160 0.000 2.110 44 E HA -0.164 4.199 4.350 0.022 0.000 0.193 44 E C 0.700 177.371 176.600 0.119 0.000 0.988 44 E CA 1.615 57.890 56.400 -0.208 0.000 0.804 44 E CB 0.089 29.573 29.700 -0.360 0.000 0.745 44 E HN 0.811 nan 8.360 nan 0.000 0.458 45 N N -1.136 117.629 118.700 0.109 0.000 2.149 45 N HA -0.009 4.744 4.740 0.022 0.000 0.229 45 N C 0.787 176.398 175.510 0.168 0.000 1.284 45 N CA 0.170 53.322 53.050 0.170 0.000 0.864 45 N CB 0.463 39.023 38.487 0.121 0.000 1.169 45 N HN -0.017 nan 8.380 nan 0.000 0.478 46 E N 0.698 120.984 120.200 0.144 0.000 2.347 46 E HA 0.153 4.516 4.350 0.022 0.000 0.196 46 E C 1.183 177.918 176.600 0.226 0.000 1.008 46 E CA 0.748 57.244 56.400 0.160 0.000 0.852 46 E CB 0.050 29.836 29.700 0.143 0.000 0.783 46 E HN 0.302 nan 8.360 nan 0.000 0.505 47 M N 0.091 119.840 119.600 0.248 0.000 2.419 47 M HA 0.149 4.643 4.480 0.022 0.000 0.252 47 M C 0.008 176.513 176.300 0.342 0.000 1.143 47 M CA 0.000 55.500 55.300 0.332 0.000 0.985 47 M CB 0.452 33.230 32.600 0.296 0.000 1.489 47 M HN -0.153 nan 8.290 nan 0.000 0.484 48 K N 0.405 120.966 120.400 0.269 0.000 2.118 48 K HA 0.263 4.596 4.320 0.022 0.000 0.240 48 K C 1.046 177.778 176.600 0.220 0.000 1.035 48 K CA -0.267 56.163 56.287 0.238 0.000 0.899 48 K CB 1.200 33.846 32.500 0.243 0.000 1.085 48 K HN 0.057 nan 8.250 nan 0.000 0.498 49 I N 1.175 121.809 120.570 0.107 0.000 2.252 49 I HA -0.274 3.909 4.170 0.022 0.000 0.245 49 I C 1.995 178.082 176.117 -0.051 0.000 1.102 49 I CA 1.304 62.543 61.300 -0.101 0.000 1.385 49 I CB -0.394 37.368 38.000 -0.397 0.000 1.064 49 I HN 0.728 nan 8.210 nan 0.000 0.414 50 D N 1.623 121.988 120.400 -0.058 0.000 2.219 50 D HA -0.138 4.515 4.640 0.022 0.000 0.205 50 D C 1.903 178.219 176.300 0.028 0.000 0.970 50 D CA 1.413 55.383 54.000 -0.050 0.000 0.851 50 D CB -0.076 40.675 40.800 -0.082 0.000 0.943 50 D HN 0.356 nan 8.370 nan 0.000 0.488 51 A N 0.560 123.424 122.820 0.074 0.000 1.984 51 A HA 0.023 4.356 4.320 0.022 0.000 0.214 51 A C 2.300 179.934 177.584 0.084 0.000 1.173 51 A CA 1.514 53.601 52.037 0.084 0.000 0.673 51 A CB -0.546 18.521 19.000 0.112 0.000 0.830 51 A HN 0.408 nan 8.150 nan 0.000 0.453 52 T N -3.183 111.458 114.554 0.144 0.000 3.044 52 T HA 0.136 4.499 4.350 0.022 0.000 0.255 52 T C 0.716 175.444 174.700 0.047 0.000 1.073 52 T CA 0.964 63.119 62.100 0.092 0.000 1.125 52 T CB 0.049 69.099 68.868 0.304 0.000 0.908 52 T HN 0.400 nan 8.240 nan 0.000 0.480 53 E N 1.511 121.790 120.200 0.133 0.000 3.666 53 E HA 0.281 4.644 4.350 0.022 0.000 0.230 53 E C -2.336 174.369 176.600 0.175 0.000 1.235 53 E CA -2.111 54.285 56.400 -0.006 0.000 1.096 53 E CB 1.352 31.112 29.700 0.100 0.000 1.287 53 E HN 0.140 nan 8.360 nan 0.000 0.406 54 P HA -0.129 nan 4.420 nan 0.000 0.218 54 P C -0.327 177.119 177.300 0.243 0.000 1.149 54 P CA 1.155 64.337 63.100 0.138 0.000 0.817 54 P CB 0.281 32.000 31.700 0.031 0.000 0.785 55 Q N -1.380 118.419 119.800 -0.002 0.000 2.394 55 Q HA 0.355 4.708 4.340 0.022 0.000 0.273 55 Q C -0.313 175.187 176.000 -0.834 0.000 1.089 55 Q CA -1.108 54.495 55.803 -0.333 0.000 0.812 55 Q CB 2.284 30.875 28.738 -0.244 0.000 1.353 55 Q HN -0.124 nan 8.270 nan 0.000 0.438 56 R N 0.188 119.734 120.500 -1.589 0.000 2.484 56 R HA 0.137 4.490 4.340 0.022 0.000 0.293 56 R C 0.735 176.545 176.300 -0.816 0.000 1.023 56 R CA 1.710 56.800 56.100 -1.684 0.000 1.037 56 R CB -0.210 29.119 30.300 -1.617 0.000 0.951 56 R HN 0.953 nan 8.270 nan 0.000 0.418 57 G N 2.994 111.384 108.800 -0.683 0.000 2.179 57 G HA2 -0.307 3.666 3.960 0.022 0.000 0.260 57 G HA3 -0.307 3.666 3.960 0.022 0.000 0.260 57 G C -0.148 174.519 174.900 -0.387 0.000 0.977 57 G CA 0.310 45.157 45.100 -0.423 0.000 0.641 57 G HN 0.622 nan 8.290 nan 0.000 0.533 58 Q N 0.042 119.537 119.800 -0.507 0.000 2.508 58 Q HA 0.576 4.929 4.340 0.022 0.000 0.247 58 Q C -0.641 175.129 176.000 -0.383 0.000 1.047 58 Q CA -0.584 55.031 55.803 -0.313 0.000 0.783 58 Q CB 0.682 29.282 28.738 -0.230 0.000 1.172 58 Q HN 0.297 nan 8.270 nan 0.000 0.515 59 F N 1.513 121.361 119.950 -0.170 0.000 2.389 59 F HA 0.243 4.783 4.527 0.021 0.000 0.337 59 F C 0.903 176.459 175.800 -0.407 0.000 1.112 59 F CA -0.305 57.475 58.000 -0.367 0.000 1.192 59 F CB 0.738 39.443 39.000 -0.492 0.000 1.185 59 F HN 0.359 nan 8.300 nan 0.000 0.552 60 N N 2.445 120.922 118.700 -0.373 0.000 2.577 60 N HA 0.202 4.955 4.740 0.022 0.000 0.275 60 N C -0.841 174.469 175.510 -0.333 0.000 1.091 60 N CA -0.364 52.537 53.050 -0.249 0.000 0.843 60 N CB 0.334 38.760 38.487 -0.102 0.000 1.295 60 N HN 0.357 nan 8.380 nan 0.000 0.530 61 F N 0.964 120.915 119.950 0.001 0.000 2.660 61 F HA 0.124 4.664 4.527 0.021 0.000 0.302 61 F C 2.275 178.125 175.800 0.083 0.000 1.103 61 F CA -0.143 57.847 58.000 -0.016 0.000 1.340 61 F CB 0.035 38.807 39.000 -0.379 0.000 1.048 61 F HN 0.453 nan 8.300 nan 0.000 0.551 62 S N -0.840 114.970 115.700 0.184 0.000 2.348 62 S HA -0.198 4.286 4.470 0.022 0.000 0.221 62 S C 2.170 176.880 174.600 0.183 0.000 1.033 62 S CA 1.752 60.055 58.200 0.171 0.000 1.010 62 S CB -0.834 62.433 63.200 0.112 0.000 0.891 62 S HN 0.251 nan 8.310 nan 0.000 0.442 63 S N 2.438 118.233 115.700 0.159 0.000 2.387 63 S HA 0.219 4.702 4.470 0.022 0.000 0.226 63 S C 2.346 177.067 174.600 0.201 0.000 1.026 63 S CA 0.815 59.104 58.200 0.148 0.000 0.972 63 S CB -0.835 62.430 63.200 0.109 0.000 0.814 63 S HN 0.769 nan 8.310 nan 0.000 0.477 64 A N 2.331 125.317 122.820 0.276 0.000 1.883 64 A HA -0.179 4.154 4.320 0.022 0.000 0.217 64 A C 1.799 179.628 177.584 0.408 0.000 1.186 64 A CA 1.793 54.045 52.037 0.358 0.000 0.624 64 A CB -0.710 18.612 19.000 0.536 0.000 0.822 64 A HN 0.335 nan 8.150 nan 0.000 0.444 65 D N -0.753 119.908 120.400 0.436 0.000 2.178 65 D HA -0.077 4.576 4.640 0.022 0.000 0.202 65 D C 2.161 178.670 176.300 0.348 0.000 0.974 65 D CA 0.783 55.045 54.000 0.438 0.000 0.841 65 D CB -0.316 40.707 40.800 0.371 0.000 0.953 65 D HN 0.440 nan 8.370 nan 0.000 0.478 66 R N 0.242 120.899 120.500 0.263 0.000 2.091 66 R HA -0.084 4.269 4.340 0.022 0.000 0.238 66 R C 2.323 178.764 176.300 0.235 0.000 1.136 66 R CA 0.793 57.023 56.100 0.216 0.000 0.959 66 R CB -0.329 30.061 30.300 0.151 0.000 0.856 66 R HN 0.093 nan 8.270 nan 0.000 0.437 67 V N 0.058 120.102 119.914 0.215 0.000 2.307 67 V HA -0.275 3.858 4.120 0.022 0.000 0.245 67 V C 1.950 178.191 176.094 0.244 0.000 1.045 67 V CA 1.793 64.208 62.300 0.192 0.000 1.024 67 V CB -0.673 31.220 31.823 0.116 0.000 0.651 67 V HN 0.305 nan 8.190 nan 0.000 0.449 68 Y N 1.758 122.151 120.300 0.155 0.000 2.128 68 Y HA -0.294 4.269 4.550 0.022 0.000 0.284 68 Y C 2.341 178.322 175.900 0.135 0.000 1.154 68 Y CA 2.371 60.542 58.100 0.118 0.000 1.149 68 Y CB -0.564 37.999 38.460 0.171 0.000 0.976 68 Y HN 0.350 nan 8.280 nan 0.000 0.505 69 N N -1.062 117.752 118.700 0.190 0.000 2.166 69 N HA -0.227 4.526 4.740 0.022 0.000 0.186 69 N C 1.498 177.023 175.510 0.025 0.000 1.019 69 N CA 1.175 54.273 53.050 0.080 0.000 0.856 69 N CB -0.598 38.004 38.487 0.192 0.000 0.993 69 N HN 0.562 nan 8.380 nan 0.000 0.426 70 W N 2.088 123.368 121.300 -0.033 0.000 2.335 70 W HA -0.168 4.507 4.660 0.025 0.000 0.311 70 W C 2.398 178.860 176.519 -0.095 0.000 1.213 70 W CA 1.931 59.252 57.345 -0.040 0.000 1.274 70 W CB -0.364 29.093 29.460 -0.005 0.000 1.148 70 W HN 0.029 nan 8.180 nan 0.000 0.498 71 A N -0.114 122.741 122.820 0.059 0.000 1.865 71 A HA -0.231 4.102 4.320 0.022 0.000 0.217 71 A C 2.026 179.407 177.584 -0.339 0.000 1.191 71 A CA 2.720 54.675 52.037 -0.137 0.000 0.623 71 A CB -1.378 17.575 19.000 -0.079 0.000 0.826 71 A HN 0.196 nan 8.150 nan 0.000 0.444 72 V N -0.050 119.627 119.914 -0.395 0.000 2.287 72 V HA -0.358 3.775 4.120 0.022 0.000 0.248 72 V C 2.649 178.579 176.094 -0.273 0.000 1.053 72 V CA 2.426 64.515 62.300 -0.351 0.000 1.027 72 V CB -1.029 30.556 31.823 -0.395 0.000 0.646 72 V HN 0.666 nan 8.190 nan 0.000 0.447 73 Q N -0.163 119.468 119.800 -0.282 0.000 2.226 73 Q HA -0.118 4.235 4.340 0.022 0.000 0.204 73 Q C 1.531 177.328 176.000 -0.338 0.000 0.975 73 Q CA 1.172 56.820 55.803 -0.259 0.000 0.866 73 Q CB -0.142 28.458 28.738 -0.230 0.000 0.915 73 Q HN 0.640 nan 8.270 nan 0.000 0.440 74 N N -0.921 117.478 118.700 -0.501 0.000 2.251 74 N HA 0.084 4.837 4.740 0.022 0.000 0.217 74 N C 0.154 175.464 175.510 -0.334 0.000 1.124 74 N CA 0.692 53.427 53.050 -0.526 0.000 0.843 74 N CB 1.421 39.307 38.487 -1.002 0.000 1.024 74 N HN 0.312 nan 8.380 nan 0.000 0.501 75 G N 1.397 110.046 108.800 -0.252 0.000 2.160 75 G HA2 -0.285 3.688 3.960 0.022 0.000 0.244 75 G HA3 -0.285 3.688 3.960 0.022 0.000 0.244 75 G C -0.147 174.675 174.900 -0.130 0.000 1.022 75 G CA 0.309 45.313 45.100 -0.161 0.000 0.741 75 G HN 0.260 nan 8.290 nan 0.000 0.508 76 K N 0.093 120.396 120.400 -0.162 0.000 2.156 76 K HA 0.631 4.964 4.320 0.022 0.000 0.254 76 K C 0.698 177.218 176.600 -0.133 0.000 0.950 76 K CA -0.617 55.605 56.287 -0.108 0.000 0.849 76 K CB 1.362 33.819 32.500 -0.072 0.000 1.100 76 K HN 0.379 nan 8.250 nan 0.000 0.434 77 Q N 0.299 120.029 119.800 -0.116 0.000 2.316 77 Q HA 0.451 4.804 4.340 0.022 0.000 0.215 77 Q C -0.677 175.221 176.000 -0.169 0.000 1.020 77 Q CA -0.755 54.965 55.803 -0.139 0.000 0.970 77 Q CB 1.076 29.735 28.738 -0.132 0.000 1.187 77 Q HN 0.209 nan 8.270 nan 0.000 0.546 78 V N 1.081 120.893 119.914 -0.169 0.000 2.588 78 V HA 0.381 4.514 4.120 0.022 0.000 0.304 78 V C -0.681 175.251 176.094 -0.270 0.000 1.042 78 V CA -0.802 61.386 62.300 -0.187 0.000 0.877 78 V CB 1.829 33.587 31.823 -0.108 0.000 0.996 78 V HN 0.636 nan 8.190 nan 0.000 0.425 79 R N 2.536 122.865 120.500 -0.285 0.000 2.265 79 R HA 0.580 4.933 4.340 0.022 0.000 0.319 79 R C 0.409 176.457 176.300 -0.419 0.000 1.006 79 R CA -0.401 55.508 56.100 -0.319 0.000 0.880 79 R CB 1.616 31.796 30.300 -0.200 0.000 1.077 79 R HN 0.892 nan 8.270 nan 0.000 0.454 80 G N 1.503 109.832 108.800 -0.786 0.000 2.370 80 G HA2 0.200 4.173 3.960 0.022 0.000 0.272 80 G HA3 0.200 4.173 3.960 0.022 0.000 0.272 80 G C -1.017 173.732 174.900 -0.250 0.000 1.208 80 G CA -0.051 44.345 45.100 -1.174 0.000 0.856 80 G HN 0.665 nan 8.290 nan 0.000 0.500 81 H N 0.144 119.183 119.070 -0.051 0.000 3.018 81 H HA 0.605 5.174 4.556 0.022 0.000 0.334 81 H C -0.777 174.673 175.328 0.203 0.000 0.983 81 H CA -0.297 55.808 56.048 0.094 0.000 1.363 81 H CB 2.055 31.832 29.762 0.025 0.000 1.668 81 H HN 0.650 nan 8.280 nan 0.000 0.513 82 T N 4.386 118.892 114.554 -0.080 0.000 2.894 82 T HA 0.274 4.637 4.350 0.022 0.000 0.309 82 T C 0.367 175.126 174.700 0.099 0.000 1.208 82 T CA -0.672 61.352 62.100 -0.127 0.000 1.016 82 T CB 1.141 69.577 68.868 -0.719 0.000 1.192 82 T HN 0.576 nan 8.240 nan 0.000 0.491 83 L N 1.803 123.080 121.223 0.090 0.000 2.354 83 L HA 0.582 4.936 4.340 0.022 0.000 0.212 83 L C 1.039 178.010 176.870 0.168 0.000 1.091 83 L CA 0.182 55.087 54.840 0.110 0.000 0.828 83 L CB 0.111 42.108 42.059 -0.103 0.000 0.973 83 L HN 0.705 nan 8.230 nan 0.000 0.461 84 A N -0.787 122.124 122.820 0.151 0.000 2.442 84 A HA 0.552 4.885 4.320 0.022 0.000 0.284 84 A C -2.156 175.654 177.584 0.377 0.000 1.058 84 A CA -0.218 51.967 52.037 0.246 0.000 0.738 84 A CB 0.965 20.162 19.000 0.328 0.000 1.242 84 A HN 0.128 nan 8.150 nan 0.000 0.421 85 W N 4.058 125.387 121.300 0.049 0.000 3.419 85 W HA 0.364 5.036 4.660 0.020 0.000 0.298 85 W C 0.606 177.073 176.519 -0.087 0.000 1.260 85 W CA -0.808 56.551 57.345 0.022 0.000 1.199 85 W CB 0.788 30.186 29.460 -0.104 0.000 1.349 85 W HN 0.833 nan 8.180 nan 0.000 0.557 86 H N 1.002 120.026 119.070 -0.077 0.000 2.491 86 H HA 0.105 4.673 4.556 0.021 0.000 0.290 86 H C 0.223 175.207 175.328 -0.574 0.000 1.050 86 H CA 1.201 57.061 56.048 -0.313 0.000 1.309 86 H CB -0.011 29.637 29.762 -0.190 0.000 1.392 86 H HN 0.087 nan 8.280 nan 0.000 0.554 87 S N -0.022 114.576 115.700 -1.838 0.000 2.651 87 S HA 0.200 4.684 4.470 0.022 0.000 0.291 87 S C -0.038 173.855 174.600 -1.177 0.000 1.141 87 S CA -0.444 56.773 58.200 -1.638 0.000 1.027 87 S CB 0.932 62.807 63.200 -2.208 0.000 1.043 87 S HN 0.548 nan 8.310 nan 0.000 0.530 88 Q N 0.438 119.826 119.800 -0.685 0.000 2.481 88 Q HA -0.204 4.149 4.340 0.022 0.000 0.272 88 Q C -0.549 175.272 176.000 -0.299 0.000 1.157 88 Q CA 0.679 56.263 55.803 -0.365 0.000 0.935 88 Q CB -1.336 27.287 28.738 -0.191 0.000 1.338 88 Q HN 0.677 nan 8.270 nan 0.000 0.494 89 Q N 1.172 120.751 119.800 -0.368 0.000 2.327 89 Q HA 0.267 4.620 4.340 0.022 0.000 0.254 89 Q C -1.950 173.817 176.000 -0.390 0.000 0.952 89 Q CA -1.641 53.926 55.803 -0.392 0.000 0.884 89 Q CB 0.648 29.133 28.738 -0.423 0.000 1.224 89 Q HN 0.109 nan 8.270 nan 0.000 0.422 90 P HA -0.059 nan 4.420 nan 0.000 0.272 90 P C 0.354 177.348 177.300 -0.511 0.000 1.230 90 P CA 0.104 62.928 63.100 -0.461 0.000 0.788 90 P CB 0.587 31.961 31.700 -0.544 0.000 0.949 91 G N 1.772 110.413 108.800 -0.266 0.000 2.469 91 G HA2 -0.252 3.721 3.960 0.022 0.000 0.219 91 G HA3 -0.252 3.721 3.960 0.022 0.000 0.219 91 G C 1.383 176.192 174.900 -0.152 0.000 1.150 91 G CA 0.466 45.464 45.100 -0.170 0.000 0.763 91 G HN 0.757 nan 8.290 nan 0.000 0.561 92 W N -0.136 121.113 121.300 -0.085 0.000 2.374 92 W HA 0.053 4.727 4.660 0.022 0.000 0.288 92 W C 2.071 178.539 176.519 -0.086 0.000 1.218 92 W CA 0.996 58.292 57.345 -0.081 0.000 1.245 92 W CB -0.768 28.641 29.460 -0.085 0.000 1.126 92 W HN 0.281 nan 8.180 nan 0.000 0.545 93 M N 1.404 120.471 119.600 -0.888 0.000 2.287 93 M HA -0.124 4.369 4.480 0.022 0.000 0.266 93 M C 2.428 178.501 176.300 -0.379 0.000 1.079 93 M CA 1.526 56.371 55.300 -0.758 0.000 1.146 93 M CB -0.246 31.618 32.600 -1.227 0.000 1.374 93 M HN -0.029 nan 8.290 nan 0.000 0.435 94 Q N -0.383 119.203 119.800 -0.357 0.000 2.181 94 Q HA -0.136 4.217 4.340 0.022 0.000 0.205 94 Q C 1.719 177.630 176.000 -0.148 0.000 0.980 94 Q CA 1.848 57.511 55.803 -0.234 0.000 0.862 94 Q CB -0.098 28.515 28.738 -0.207 0.000 0.905 94 Q HN 0.487 nan 8.270 nan 0.000 0.429 95 S N 0.168 115.806 115.700 -0.104 0.000 2.561 95 S HA 0.087 4.570 4.470 0.022 0.000 0.225 95 S C 0.619 175.202 174.600 -0.028 0.000 0.977 95 S CA 0.198 58.370 58.200 -0.047 0.000 0.926 95 S CB 0.112 63.308 63.200 -0.006 0.000 0.769 95 S HN 0.190 nan 8.310 nan 0.000 0.533 96 L N 1.281 122.483 121.223 -0.035 0.000 2.379 96 L HA 0.473 4.826 4.340 0.022 0.000 0.269 96 L C 0.094 176.936 176.870 -0.046 0.000 1.084 96 L CA -0.333 54.500 54.840 -0.013 0.000 0.802 96 L CB 1.421 43.495 42.059 0.025 0.000 1.175 96 L HN 0.030 nan 8.230 nan 0.000 0.448 97 S N -0.378 115.304 115.700 -0.030 0.000 2.651 97 S HA 0.796 5.279 4.470 0.022 0.000 0.279 97 S C 0.128 174.714 174.600 -0.024 0.000 1.148 97 S CA -0.034 58.141 58.200 -0.042 0.000 0.837 97 S CB 1.769 64.946 63.200 -0.038 0.000 1.138 97 S HN 1.111 nan 8.310 nan 0.000 0.478 98 G N 1.813 110.596 108.800 -0.028 0.000 2.582 98 G HA2 -0.302 3.671 3.960 0.022 0.000 0.288 98 G HA3 -0.302 3.671 3.960 0.022 0.000 0.288 98 G C 0.966 175.869 174.900 0.006 0.000 1.247 98 G CA 0.502 45.597 45.100 -0.008 0.000 0.972 98 G HN 0.850 nan 8.290 nan 0.000 0.557 99 S N 0.455 116.165 115.700 0.015 0.000 2.399 99 S HA 0.077 4.560 4.470 0.022 0.000 0.231 99 S C 2.780 177.398 174.600 0.030 0.000 1.022 99 S CA 2.063 60.278 58.200 0.025 0.000 0.983 99 S CB -0.543 62.672 63.200 0.024 0.000 0.803 99 S HN 1.507 nan 8.310 nan 0.000 0.480 100 A N 1.330 124.165 122.820 0.026 0.000 1.898 100 A HA -0.009 4.324 4.320 0.022 0.000 0.216 100 A C 2.086 179.701 177.584 0.051 0.000 1.181 100 A CA 1.201 53.261 52.037 0.037 0.000 0.620 100 A CB -0.665 18.355 19.000 0.033 0.000 0.819 100 A HN 0.426 nan 8.150 nan 0.000 0.442 101 L N -0.306 120.935 121.223 0.029 0.000 2.046 101 L HA -0.122 4.231 4.340 0.022 0.000 0.208 101 L C 2.367 179.258 176.870 0.035 0.000 1.077 101 L CA 2.422 57.273 54.840 0.018 0.000 0.747 101 L CB -0.645 41.389 42.059 -0.040 0.000 0.896 101 L HN 0.364 nan 8.230 nan 0.000 0.432 102 R N -0.491 120.032 120.500 0.037 0.000 2.083 102 R HA -0.225 4.128 4.340 0.022 0.000 0.237 102 R C 2.386 178.734 176.300 0.079 0.000 1.137 102 R CA 1.897 58.035 56.100 0.064 0.000 0.951 102 R CB -0.691 29.648 30.300 0.066 0.000 0.851 102 R HN 0.519 nan 8.270 nan 0.000 0.434 103 Q N -0.330 119.512 119.800 0.071 0.000 2.084 103 Q HA -0.003 4.350 4.340 0.022 0.000 0.202 103 Q C 1.868 177.932 176.000 0.108 0.000 0.978 103 Q CA 2.245 58.094 55.803 0.077 0.000 0.844 103 Q CB -0.509 28.265 28.738 0.059 0.000 0.898 103 Q HN 0.411 nan 8.270 nan 0.000 0.426 104 A N 0.184 123.083 122.820 0.132 0.000 1.933 104 A HA -0.176 4.157 4.320 0.022 0.000 0.218 104 A C 2.135 179.855 177.584 0.226 0.000 1.175 104 A CA 1.622 53.786 52.037 0.213 0.000 0.628 104 A CB -0.687 18.498 19.000 0.309 0.000 0.814 104 A HN 0.593 nan 8.150 nan 0.000 0.444 105 M N -0.437 119.254 119.600 0.152 0.000 2.086 105 M HA -0.139 4.354 4.480 0.022 0.000 0.261 105 M C 1.991 178.397 176.300 0.177 0.000 1.067 105 M CA 1.942 57.334 55.300 0.154 0.000 1.116 105 M CB -0.330 32.341 32.600 0.118 0.000 1.348 105 M HN 0.432 nan 8.290 nan 0.000 0.407 106 I N 0.583 121.235 120.570 0.136 0.000 2.179 106 I HA -0.345 3.838 4.170 0.022 0.000 0.242 106 I C 1.840 178.025 176.117 0.113 0.000 1.088 106 I CA 1.456 62.817 61.300 0.102 0.000 1.357 106 I CB -0.733 37.314 38.000 0.079 0.000 1.051 106 I HN 0.313 nan 8.210 nan 0.000 0.409 107 D N -0.406 120.082 120.400 0.148 0.000 2.149 107 D HA -0.249 4.405 4.640 0.022 0.000 0.198 107 D C 1.991 178.445 176.300 0.255 0.000 0.990 107 D CA 1.524 55.627 54.000 0.172 0.000 0.839 107 D CB -0.444 40.459 40.800 0.171 0.000 0.948 107 D HN 0.449 nan 8.370 nan 0.000 0.460 108 H N 0.402 119.611 119.070 0.231 0.000 2.326 108 H HA 0.008 4.577 4.556 0.022 0.000 0.301 108 H C 2.158 177.595 175.328 0.181 0.000 1.081 108 H CA 1.235 57.468 56.048 0.308 0.000 1.334 108 H CB -0.318 29.594 29.762 0.251 0.000 1.385 108 H HN 0.052 nan 8.280 nan 0.000 0.504 109 I N 0.228 120.823 120.570 0.042 0.000 2.163 109 I HA -0.331 3.852 4.170 0.022 0.000 0.243 109 I C 2.088 178.096 176.117 -0.181 0.000 1.085 109 I CA 1.899 63.123 61.300 -0.126 0.000 1.347 109 I CB -0.425 37.529 38.000 -0.078 0.000 1.044 109 I HN 0.418 nan 8.210 nan 0.000 0.408 110 N N 0.354 119.004 118.700 -0.083 0.000 2.120 110 N HA -0.147 4.606 4.740 0.022 0.000 0.188 110 N C 1.952 177.367 175.510 -0.157 0.000 1.024 110 N CA 1.235 54.229 53.050 -0.093 0.000 0.852 110 N CB -0.306 38.163 38.487 -0.029 0.000 1.003 110 N HN 0.418 nan 8.380 nan 0.000 0.424 111 G N 0.467 109.155 108.800 -0.185 0.000 2.394 111 G HA2 -0.150 3.823 3.960 0.022 0.000 0.215 111 G HA3 -0.150 3.823 3.960 0.022 0.000 0.215 111 G C 1.576 176.150 174.900 -0.543 0.000 1.165 111 G CA 0.467 45.268 45.100 -0.497 0.000 0.784 111 G HN 0.105 nan 8.290 nan 0.000 0.535 112 V N 1.311 120.994 119.914 -0.385 0.000 2.307 112 V HA -0.124 4.009 4.120 0.022 0.000 0.245 112 V C 2.933 178.968 176.094 -0.098 0.000 1.045 112 V CA 1.542 63.773 62.300 -0.114 0.000 1.024 112 V CB -0.330 31.441 31.823 -0.087 0.000 0.651 112 V HN 0.262 nan 8.190 nan 0.000 0.449 113 M N -0.112 119.339 119.600 -0.247 0.000 2.229 113 M HA -0.097 4.396 4.480 0.022 0.000 0.264 113 M C 2.418 178.669 176.300 -0.082 0.000 1.063 113 M CA 1.982 57.177 55.300 -0.174 0.000 1.114 113 M CB -1.279 31.153 32.600 -0.280 0.000 1.387 113 M HN 0.424 nan 8.290 nan 0.000 0.420 114 A N -0.773 121.956 122.820 -0.151 0.000 1.902 114 A HA -0.235 4.098 4.320 0.022 0.000 0.217 114 A C 1.973 179.426 177.584 -0.218 0.000 1.181 114 A CA 2.177 54.122 52.037 -0.153 0.000 0.623 114 A CB -1.140 17.766 19.000 -0.157 0.000 0.818 114 A HN 0.573 nan 8.150 nan 0.000 0.443 115 H N -2.343 116.445 119.070 -0.470 0.000 2.421 115 H HA -0.121 4.448 4.556 0.022 0.000 0.298 115 H C 0.697 175.552 175.328 -0.789 0.000 1.087 115 H CA 1.854 57.420 56.048 -0.802 0.000 1.330 115 H CB -0.132 28.686 29.762 -1.574 0.000 1.388 115 H HN 0.550 nan 8.280 nan 0.000 0.526 116 Y N 0.209 120.371 120.300 -0.230 0.000 2.607 116 Y HA 0.221 4.784 4.550 0.022 0.000 0.266 116 Y C 0.565 176.417 175.900 -0.080 0.000 1.178 116 Y CA -0.495 57.492 58.100 -0.190 0.000 1.226 116 Y CB 0.010 38.494 38.460 0.039 0.000 1.144 116 Y HN -0.028 nan 8.280 nan 0.000 0.528 117 K N 0.648 121.046 120.400 -0.004 0.000 2.472 117 K HA 0.194 4.527 4.320 0.022 0.000 0.280 117 K C 1.264 177.879 176.600 0.026 0.000 1.028 117 K CA 1.271 57.575 56.287 0.029 0.000 1.045 117 K CB -0.099 32.384 32.500 -0.029 0.000 0.902 117 K HN 0.593 nan 8.250 nan 0.000 0.478 118 G N 3.703 112.545 108.800 0.069 0.000 2.184 118 G HA2 -0.305 3.668 3.960 0.022 0.000 0.264 118 G HA3 -0.305 3.668 3.960 0.022 0.000 0.264 118 G C 0.589 175.528 174.900 0.065 0.000 0.975 118 G CA 0.736 45.869 45.100 0.055 0.000 0.642 118 G HN 0.729 nan 8.290 nan 0.000 0.536 119 K N -0.749 119.701 120.400 0.084 0.000 2.380 119 K HA 0.365 4.698 4.320 0.022 0.000 0.198 119 K C 0.418 177.092 176.600 0.122 0.000 1.070 119 K CA -0.028 56.329 56.287 0.117 0.000 1.040 119 K CB 0.849 33.385 32.500 0.059 0.000 0.903 119 K HN 0.306 nan 8.250 nan 0.000 0.549 120 I N 2.578 123.172 120.570 0.040 0.000 2.355 120 I HA 0.018 4.201 4.170 0.022 0.000 0.288 120 I C 1.607 177.662 176.117 -0.104 0.000 0.999 120 I CA -0.232 60.983 61.300 -0.141 0.000 1.163 120 I CB 1.332 39.093 38.000 -0.399 0.000 1.316 120 I HN -0.152 nan 8.210 nan 0.000 0.454 121 V N 4.363 124.205 119.914 -0.120 0.000 2.287 121 V HA -0.127 4.006 4.120 0.022 0.000 0.248 121 V C 0.640 176.713 176.094 -0.036 0.000 1.053 121 V CA 1.331 63.595 62.300 -0.060 0.000 1.027 121 V CB -0.897 30.875 31.823 -0.085 0.000 0.646 121 V HN 0.823 nan 8.190 nan 0.000 0.447 122 Q N -2.337 117.390 119.800 -0.121 0.000 2.340 122 Q HA 0.546 4.899 4.340 0.022 0.000 0.276 122 Q C -2.020 173.889 176.000 -0.152 0.000 1.048 122 Q CA -0.392 55.388 55.803 -0.039 0.000 0.832 122 Q CB 2.433 31.161 28.738 -0.017 0.000 1.373 122 Q HN 0.508 nan 8.270 nan 0.000 0.409 123 W N 1.297 122.620 121.300 0.039 0.000 2.656 123 W HA 0.334 5.007 4.660 0.022 0.000 0.327 123 W C -0.705 175.828 176.519 0.022 0.000 1.041 123 W CA -0.479 56.878 57.345 0.020 0.000 1.229 123 W CB 1.663 31.126 29.460 0.005 0.000 1.397 123 W HN 0.458 nan 8.180 nan 0.000 0.479 124 D N 3.233 123.809 120.400 0.294 0.000 2.416 124 D HA 0.045 4.698 4.640 0.022 0.000 0.240 124 D C 1.150 177.519 176.300 0.116 0.000 1.250 124 D CA 0.278 54.374 54.000 0.159 0.000 0.967 124 D CB 1.053 41.919 40.800 0.110 0.000 1.059 124 D HN 0.107 nan 8.370 nan 0.000 0.512 125 V N 1.782 121.700 119.914 0.007 0.000 2.307 125 V HA -0.106 4.027 4.120 0.022 0.000 0.245 125 V C 1.087 177.059 176.094 -0.202 0.000 1.045 125 V CA 0.996 63.161 62.300 -0.223 0.000 1.024 125 V CB 0.110 31.515 31.823 -0.696 0.000 0.651 125 V HN 0.254 nan 8.190 nan 0.000 0.449 126 V N 0.636 120.456 119.914 -0.156 0.000 2.656 126 V HA 0.467 4.600 4.120 0.022 0.000 0.307 126 V C -0.639 175.379 176.094 -0.126 0.000 1.051 126 V CA -0.756 61.546 62.300 0.002 0.000 0.893 126 V CB 1.915 33.814 31.823 0.126 0.000 0.999 126 V HN 0.374 nan 8.190 nan 0.000 0.426 127 N N 2.413 121.062 118.700 -0.084 0.000 2.258 127 N HA 0.370 5.123 4.740 0.022 0.000 0.299 127 N C -0.448 175.097 175.510 0.058 0.000 1.047 127 N CA -0.390 52.484 53.050 -0.292 0.000 0.814 127 N CB 2.232 40.278 38.487 -0.735 0.000 1.413 127 N HN 0.843 nan 8.380 nan 0.000 0.478 128 E N 0.434 120.648 120.200 0.022 0.000 2.340 128 E HA -0.232 4.131 4.350 0.022 0.000 0.240 128 E C 0.128 176.975 176.600 0.412 0.000 1.154 128 E CA 0.388 56.985 56.400 0.329 0.000 0.717 128 E CB -1.174 28.921 29.700 0.658 0.000 1.250 128 E HN 0.655 nan 8.360 nan 0.000 0.386 129 A N -0.318 122.712 122.820 0.350 0.000 2.169 129 A HA 0.189 4.522 4.320 0.022 0.000 0.212 129 A C 0.400 177.875 177.584 -0.182 0.000 1.153 129 A CA 0.414 52.566 52.037 0.190 0.000 0.756 129 A CB 0.194 19.204 19.000 0.016 0.000 0.813 129 A HN 0.210 nan 8.150 nan 0.000 0.471 130 F N -0.210 119.866 119.950 0.210 0.000 2.397 130 F HA 0.605 5.145 4.527 0.021 0.000 0.331 130 F C 0.840 176.671 175.800 0.052 0.000 1.090 130 F CA -0.854 57.207 58.000 0.101 0.000 1.065 130 F CB 1.202 40.239 39.000 0.061 0.000 1.184 130 F HN 0.112 nan 8.300 nan 0.000 0.499 131 A N 2.040 124.994 122.820 0.224 0.000 2.386 131 A HA 0.266 4.599 4.320 0.022 0.000 0.248 131 A C -0.117 177.543 177.584 0.125 0.000 1.082 131 A CA -0.661 51.456 52.037 0.133 0.000 0.789 131 A CB 0.049 19.109 19.000 0.101 0.000 1.025 131 A HN 0.692 nan 8.150 nan 0.000 0.490 132 D N -0.005 120.459 120.400 0.106 0.000 2.344 132 D HA 0.498 5.151 4.640 0.022 0.000 0.244 132 D C 0.905 177.234 176.300 0.048 0.000 1.134 132 D CA 1.625 55.687 54.000 0.104 0.000 0.930 132 D CB 1.197 42.098 40.800 0.168 0.000 1.175 132 D HN 1.133 nan 8.370 nan 0.000 0.437 133 G N 0.165 108.960 108.800 -0.009 0.000 2.472 133 G HA2 -0.236 3.737 3.960 0.022 0.000 0.205 133 G HA3 -0.236 3.737 3.960 0.022 0.000 0.205 133 G C 0.610 175.440 174.900 -0.115 0.000 1.270 133 G CA 0.195 45.242 45.100 -0.088 0.000 0.974 133 G HN 0.419 nan 8.290 nan 0.000 0.542 134 S N -0.423 115.211 115.700 -0.110 0.000 2.528 134 S HA 0.098 4.581 4.470 0.022 0.000 0.219 134 S C 2.503 177.063 174.600 -0.068 0.000 0.985 134 S CA 1.744 59.876 58.200 -0.114 0.000 0.914 134 S CB -0.485 62.648 63.200 -0.113 0.000 0.776 134 S HN 1.836 nan 8.310 nan 0.000 0.526 135 S N 0.319 115.999 115.700 -0.033 0.000 2.436 135 S HA 0.223 4.706 4.470 0.022 0.000 0.228 135 S C 1.786 176.387 174.600 0.001 0.000 1.014 135 S CA 1.029 59.222 58.200 -0.011 0.000 0.950 135 S CB -0.924 62.283 63.200 0.011 0.000 0.784 135 S HN 1.134 nan 8.310 nan 0.000 0.504 136 G N 1.405 110.211 108.800 0.010 0.000 2.168 136 G HA2 -0.146 3.827 3.960 0.022 0.000 0.257 136 G HA3 -0.146 3.827 3.960 0.022 0.000 0.257 136 G C 0.307 175.289 174.900 0.136 0.000 0.997 136 G CA 0.323 45.433 45.100 0.017 0.000 0.708 136 G HN 1.261 nan 8.290 nan 0.000 0.520 137 A N -0.260 122.647 122.820 0.144 0.000 2.346 137 A HA 0.701 5.034 4.320 0.022 0.000 0.252 137 A C 0.990 178.728 177.584 0.257 0.000 1.089 137 A CA -0.275 51.863 52.037 0.168 0.000 0.797 137 A CB 0.395 19.452 19.000 0.096 0.000 1.047 137 A HN 0.392 nan 8.150 nan 0.000 0.494 138 R N 0.615 121.215 120.500 0.167 0.000 2.543 138 R HA 0.094 4.447 4.340 0.022 0.000 0.277 138 R C 0.529 176.866 176.300 0.061 0.000 1.074 138 R CA -0.205 55.925 56.100 0.050 0.000 1.076 138 R CB 0.262 30.589 30.300 0.045 0.000 0.993 138 R HN 0.801 nan 8.270 nan 0.000 0.459 139 R N 1.571 122.092 120.500 0.035 0.000 2.623 139 R HA -0.097 4.256 4.340 0.022 0.000 0.271 139 R C -0.437 175.851 176.300 -0.020 0.000 1.043 139 R CA -0.009 56.091 56.100 -0.001 0.000 1.083 139 R CB 0.345 30.613 30.300 -0.052 0.000 0.974 139 R HN 0.427 nan 8.270 nan 0.000 0.436 140 D N 1.919 122.292 120.400 -0.045 0.000 2.348 140 D HA 0.137 4.790 4.640 0.022 0.000 0.253 140 D C -1.130 175.108 176.300 -0.104 0.000 1.161 140 D CA 0.402 54.368 54.000 -0.057 0.000 0.876 140 D CB 0.767 41.542 40.800 -0.043 0.000 1.160 140 D HN 0.573 nan 8.370 nan 0.000 0.459 141 S N 2.359 117.985 115.700 -0.124 0.000 2.611 141 S HA 0.245 4.728 4.470 0.022 0.000 0.268 141 S C 0.878 175.360 174.600 -0.197 0.000 1.156 141 S CA -0.767 57.339 58.200 -0.157 0.000 0.817 141 S CB 0.783 63.880 63.200 -0.172 0.000 1.122 141 S HN 0.387 nan 8.310 nan 0.000 0.466 142 N N 1.402 119.982 118.700 -0.201 0.000 2.104 142 N HA -0.139 4.614 4.740 0.022 0.000 0.190 142 N C 1.540 176.869 175.510 -0.301 0.000 1.024 142 N CA 1.831 54.758 53.050 -0.206 0.000 0.853 142 N CB -1.122 37.258 38.487 -0.178 0.000 1.008 142 N HN 0.662 nan 8.380 nan 0.000 0.424 143 L N -0.260 120.672 121.223 -0.485 0.000 1.994 143 L HA -0.171 4.182 4.340 0.022 0.000 0.208 143 L C 2.869 179.152 176.870 -0.978 0.000 1.071 143 L CA 1.645 55.979 54.840 -0.843 0.000 0.745 143 L CB -0.618 40.595 42.059 -1.410 0.000 0.892 143 L HN 0.242 nan 8.230 nan 0.000 0.431 144 Q N 0.510 119.827 119.800 -0.805 0.000 2.124 144 Q HA -0.181 4.172 4.340 0.022 0.000 0.202 144 Q C 2.177 178.111 176.000 -0.110 0.000 0.977 144 Q CA 1.586 57.205 55.803 -0.307 0.000 0.850 144 Q CB -0.098 28.628 28.738 -0.020 0.000 0.901 144 Q HN 0.278 nan 8.270 nan 0.000 0.429 145 R N -0.142 120.274 120.500 -0.140 0.000 2.237 145 R HA -0.050 4.303 4.340 0.022 0.000 0.219 145 R C 2.279 178.550 176.300 -0.048 0.000 1.080 145 R CA 1.092 57.151 56.100 -0.069 0.000 0.995 145 R CB -0.269 29.987 30.300 -0.074 0.000 0.875 145 R HN 0.435 nan 8.270 nan 0.000 0.462 146 S N -0.526 115.126 115.700 -0.081 0.000 2.481 146 S HA 0.069 4.552 4.470 0.022 0.000 0.231 146 S C 0.824 175.456 174.600 0.053 0.000 0.996 146 S CA 0.443 58.630 58.200 -0.022 0.000 0.942 146 S CB 0.372 63.549 63.200 -0.038 0.000 0.768 146 S HN 0.440 nan 8.310 nan 0.000 0.520 147 G N 0.308 109.168 108.800 0.099 0.000 2.312 147 G HA2 0.060 4.033 3.960 0.022 0.000 0.347 147 G HA3 0.060 4.033 3.960 0.022 0.000 0.347 147 G C -0.279 174.783 174.900 0.270 0.000 1.564 147 G CA -0.431 44.759 45.100 0.149 0.000 0.981 147 G HN 0.001 nan 8.290 nan 0.000 0.678 148 N N 0.418 119.242 118.700 0.207 0.000 2.272 148 N HA -0.108 4.645 4.740 0.022 0.000 0.185 148 N C 1.757 177.377 175.510 0.182 0.000 1.014 148 N CA 1.642 54.819 53.050 0.211 0.000 0.870 148 N CB -0.023 38.541 38.487 0.128 0.000 0.975 148 N HN 0.804 nan 8.380 nan 0.000 0.433 149 D N 0.321 120.824 120.400 0.172 0.000 2.363 149 D HA -0.127 4.526 4.640 0.022 0.000 0.226 149 D C 1.871 178.272 176.300 0.167 0.000 1.020 149 D CA -0.012 54.064 54.000 0.126 0.000 0.892 149 D CB -0.883 39.976 40.800 0.098 0.000 0.900 149 D HN 0.508 nan 8.370 nan 0.000 0.531 150 W N 1.375 122.722 121.300 0.079 0.000 2.363 150 W HA -0.121 4.552 4.660 0.021 0.000 0.296 150 W C 1.541 178.130 176.519 0.117 0.000 1.212 150 W CA 0.200 57.592 57.345 0.078 0.000 1.260 150 W CB -1.029 28.469 29.460 0.064 0.000 1.131 150 W HN -0.067 nan 8.180 nan 0.000 0.530 151 I N 2.120 122.406 120.570 -0.472 0.000 2.163 151 I HA -0.324 3.859 4.170 0.022 0.000 0.240 151 I C 2.859 179.012 176.117 0.060 0.000 1.081 151 I CA 2.381 63.441 61.300 -0.400 0.000 1.353 151 I CB -0.814 36.928 38.000 -0.430 0.000 1.054 151 I HN 0.033 nan 8.210 nan 0.000 0.407 152 E N 1.415 121.594 120.200 -0.035 0.000 2.085 152 E HA -0.194 4.169 4.350 0.022 0.000 0.194 152 E C 2.197 178.774 176.600 -0.039 0.000 0.994 152 E CA 1.682 57.952 56.400 -0.218 0.000 0.801 152 E CB -0.630 28.830 29.700 -0.399 0.000 0.743 152 E HN 0.318 nan 8.360 nan 0.000 0.453 153 V N 1.898 121.827 119.914 0.026 0.000 2.343 153 V HA -0.257 3.876 4.120 0.022 0.000 0.247 153 V C 2.694 178.821 176.094 0.055 0.000 1.051 153 V CA 1.812 64.144 62.300 0.052 0.000 1.036 153 V CB -0.788 31.090 31.823 0.092 0.000 0.654 153 V HN 0.501 nan 8.190 nan 0.000 0.451 154 A N -0.311 122.550 122.820 0.068 0.000 1.883 154 A HA -0.217 4.116 4.320 0.022 0.000 0.217 154 A C 2.048 179.558 177.584 -0.123 0.000 1.186 154 A CA 2.014 54.042 52.037 -0.016 0.000 0.624 154 A CB -0.768 18.218 19.000 -0.023 0.000 0.822 154 A HN 0.464 nan 8.150 nan 0.000 0.444 155 F N -0.185 119.743 119.950 -0.037 0.000 2.134 155 F HA -0.132 4.408 4.527 0.021 0.000 0.299 155 F C 2.636 178.401 175.800 -0.057 0.000 1.097 155 F CA 1.814 59.785 58.000 -0.048 0.000 1.264 155 F CB -0.285 38.654 39.000 -0.101 0.000 1.001 155 F HN 0.105 nan 8.300 nan 0.000 0.479 156 R N -0.518 120.034 120.500 0.086 0.000 2.081 156 R HA -0.125 4.229 4.340 0.022 0.000 0.235 156 R C 2.095 178.405 176.300 0.016 0.000 1.131 156 R CA 1.879 57.998 56.100 0.032 0.000 0.960 156 R CB -1.058 29.243 30.300 0.002 0.000 0.856 156 R HN 0.236 nan 8.270 nan 0.000 0.436 157 T N 1.048 115.603 114.554 0.003 0.000 2.684 157 T HA -0.171 4.192 4.350 0.022 0.000 0.267 157 T C 1.984 176.661 174.700 -0.039 0.000 1.036 157 T CA 1.559 63.651 62.100 -0.014 0.000 1.148 157 T CB -0.282 68.578 68.868 -0.012 0.000 0.863 157 T HN 0.391 nan 8.240 nan 0.000 0.436 158 A N 1.723 124.503 122.820 -0.067 0.000 1.902 158 A HA -0.113 4.220 4.320 0.022 0.000 0.217 158 A C 2.256 179.825 177.584 -0.024 0.000 1.181 158 A CA 2.029 54.008 52.037 -0.097 0.000 0.623 158 A CB -0.561 18.346 19.000 -0.156 0.000 0.818 158 A HN 0.352 nan 8.150 nan 0.000 0.443 159 R N 0.287 120.802 120.500 0.026 0.000 2.081 159 R HA -0.044 4.309 4.340 0.022 0.000 0.235 159 R C 2.062 178.376 176.300 0.023 0.000 1.131 159 R CA 2.047 58.176 56.100 0.047 0.000 0.960 159 R CB -0.822 29.515 30.300 0.061 0.000 0.856 159 R HN 0.381 nan 8.270 nan 0.000 0.436 160 A N 0.022 122.847 122.820 0.008 0.000 1.930 160 A HA 0.080 4.413 4.320 0.022 0.000 0.217 160 A C 2.344 179.923 177.584 -0.009 0.000 1.175 160 A CA 1.473 53.511 52.037 0.001 0.000 0.627 160 A CB -0.884 18.115 19.000 -0.001 0.000 0.815 160 A HN 0.489 nan 8.150 nan 0.000 0.443 161 A N -1.255 121.550 122.820 -0.025 0.000 1.930 161 A HA 0.037 4.370 4.320 0.022 0.000 0.217 161 A C 0.926 178.495 177.584 -0.025 0.000 1.175 161 A CA 1.665 53.676 52.037 -0.042 0.000 0.627 161 A CB -0.039 18.910 19.000 -0.085 0.000 0.815 161 A HN 0.380 nan 8.150 nan 0.000 0.443 162 D N -2.443 117.955 120.400 -0.003 0.000 2.381 162 D HA 0.318 4.971 4.640 0.022 0.000 0.245 162 D C -2.524 173.810 176.300 0.057 0.000 1.297 162 D CA -1.568 52.453 54.000 0.035 0.000 0.931 162 D CB 1.162 42.007 40.800 0.075 0.000 1.334 162 D HN -0.076 nan 8.370 nan 0.000 0.535 163 P HA -0.025 nan 4.420 nan 0.000 0.225 163 P C 1.036 178.375 177.300 0.065 0.000 1.148 163 P CA 0.634 63.765 63.100 0.052 0.000 0.779 163 P CB 0.440 32.162 31.700 0.036 0.000 0.780 164 S N -0.923 114.819 115.700 0.070 0.000 2.461 164 S HA 0.140 4.623 4.470 0.022 0.000 0.228 164 S C 1.174 175.833 174.600 0.098 0.000 1.005 164 S CA 0.250 58.494 58.200 0.074 0.000 0.942 164 S CB -0.437 62.802 63.200 0.065 0.000 0.776 164 S HN 0.170 nan 8.310 nan 0.000 0.514 165 A N 1.943 124.844 122.820 0.135 0.000 2.388 165 A HA 0.377 4.710 4.320 0.022 0.000 0.257 165 A C 0.098 177.784 177.584 0.170 0.000 1.095 165 A CA -0.366 51.779 52.037 0.182 0.000 0.791 165 A CB 0.261 19.456 19.000 0.325 0.000 1.029 165 A HN 0.276 nan 8.150 nan 0.000 0.489 166 K N 1.667 122.161 120.400 0.157 0.000 2.339 166 K HA 0.350 4.683 4.320 0.022 0.000 0.286 166 K C -0.984 175.752 176.600 0.226 0.000 1.050 166 K CA 0.197 56.583 56.287 0.165 0.000 0.956 166 K CB 0.582 33.163 32.500 0.135 0.000 0.990 166 K HN 0.573 nan 8.250 nan 0.000 0.475 167 L N 3.720 125.101 121.223 0.263 0.000 2.264 167 L HA 0.318 4.671 4.340 0.022 0.000 0.289 167 L C -0.165 176.979 176.870 0.457 0.000 1.044 167 L CA -0.865 54.197 54.840 0.369 0.000 0.807 167 L CB 1.196 43.524 42.059 0.447 0.000 1.192 167 L HN 0.680 nan 8.230 nan 0.000 0.425 168 C N 3.876 123.430 119.300 0.424 0.000 2.411 168 C HA 0.484 4.957 4.460 0.022 0.000 0.330 168 C C -0.341 174.940 174.990 0.485 0.000 1.224 168 C CA -0.646 58.588 59.018 0.360 0.000 1.770 168 C CB 1.114 28.971 27.740 0.196 0.000 2.297 168 C HN 0.703 nan 8.230 nan 0.000 0.507 169 Y N 5.000 125.511 120.300 0.352 0.000 2.326 169 Y HA 0.508 5.072 4.550 0.023 0.000 0.337 169 Y C -0.090 175.836 175.900 0.043 0.000 1.023 169 Y CA 0.089 58.359 58.100 0.285 0.000 1.143 169 Y CB 0.538 39.121 38.460 0.206 0.000 1.183 169 Y HN 0.847 nan 8.280 nan 0.000 0.485 170 N N 4.211 122.441 118.700 -0.783 0.000 2.284 170 N HA 0.408 5.161 4.740 0.022 0.000 0.300 170 N C -2.018 173.116 175.510 -0.628 0.000 1.047 170 N CA -0.359 52.368 53.050 -0.539 0.000 0.821 170 N CB 1.343 39.647 38.487 -0.305 0.000 1.337 170 N HN 0.757 nan 8.380 nan 0.000 0.482 171 D N 0.196 120.385 120.400 -0.352 0.000 2.639 171 D HA 0.267 4.920 4.640 0.022 0.000 0.271 171 D C -1.480 174.799 176.300 -0.036 0.000 1.254 171 D CA -0.272 53.641 54.000 -0.145 0.000 0.810 171 D CB 0.941 41.748 40.800 0.011 0.000 1.351 171 D HN 0.422 nan 8.370 nan 0.000 0.427 172 Y N -0.461 119.857 120.300 0.029 0.000 2.587 172 Y HA 0.570 5.135 4.550 0.024 0.000 0.337 172 Y C 0.532 176.490 175.900 0.096 0.000 1.065 172 Y CA -0.896 57.227 58.100 0.038 0.000 1.126 172 Y CB 0.665 39.199 38.460 0.123 0.000 1.279 172 Y HN 0.283 nan 8.280 nan 0.000 0.489 173 N N -0.531 118.256 118.700 0.145 0.000 2.725 173 N HA -0.158 4.595 4.740 0.022 0.000 0.249 173 N C -0.185 175.361 175.510 0.059 0.000 1.103 173 N CA 1.250 54.355 53.050 0.092 0.000 0.707 173 N CB -1.522 37.139 38.487 0.290 0.000 1.043 173 N HN 0.962 nan 8.380 nan 0.000 0.553 174 V N -3.967 115.976 119.914 0.048 0.000 3.070 174 V HA 0.386 4.519 4.120 0.022 0.000 0.345 174 V C 1.133 177.408 176.094 0.301 0.000 1.403 174 V CA -0.061 62.329 62.300 0.150 0.000 1.155 174 V CB 0.757 32.642 31.823 0.103 0.000 1.140 174 V HN -0.035 nan 8.190 nan 0.000 0.505 175 E N 0.785 121.043 120.200 0.096 0.000 2.276 175 E HA 0.159 4.522 4.350 0.022 0.000 0.193 175 E C 1.017 177.645 176.600 0.045 0.000 0.983 175 E CA 0.210 56.636 56.400 0.042 0.000 0.861 175 E CB 0.042 29.487 29.700 -0.426 0.000 0.817 175 E HN 0.566 nan 8.360 nan 0.000 0.485 176 N N 0.750 119.357 118.700 -0.155 0.000 2.408 176 N HA -0.060 4.693 4.740 0.022 0.000 0.257 176 N C 0.088 175.646 175.510 0.080 0.000 1.064 176 N CA -0.125 52.814 53.050 -0.185 0.000 0.952 176 N CB 0.330 38.393 38.487 -0.707 0.000 1.093 176 N HN 0.270 nan 8.380 nan 0.000 0.490 177 W N 3.494 124.794 121.300 0.001 0.000 2.364 177 W HA -0.211 4.462 4.660 0.021 0.000 0.281 177 W C 1.126 177.684 176.519 0.065 0.000 1.219 177 W CA 1.903 59.271 57.345 0.039 0.000 1.220 177 W CB 0.146 29.602 29.460 -0.008 0.000 1.127 177 W HN 0.629 nan 8.180 nan 0.000 0.556 178 T N -3.116 111.472 114.554 0.055 0.000 3.088 178 T HA -0.087 4.276 4.350 0.022 0.000 0.259 178 T C 0.249 175.027 174.700 0.129 0.000 1.122 178 T CA -0.058 62.051 62.100 0.016 0.000 1.095 178 T CB -0.567 68.380 68.868 0.132 0.000 0.930 178 T HN -0.066 nan 8.240 nan 0.000 0.508 179 W N 1.245 122.473 121.300 -0.120 0.000 2.202 179 W HA 0.726 5.399 4.660 0.021 0.000 0.332 179 W C 1.563 177.999 176.519 -0.138 0.000 1.263 179 W CA -1.365 55.927 57.345 -0.089 0.000 1.223 179 W CB 0.582 30.026 29.460 -0.027 0.000 1.128 179 W HN 0.171 nan 8.180 nan 0.000 0.573 180 A N 2.775 125.599 122.820 0.006 0.000 1.940 180 A HA -0.232 4.101 4.320 0.022 0.000 0.219 180 A C 2.040 179.595 177.584 -0.048 0.000 1.176 180 A CA 1.877 53.876 52.037 -0.063 0.000 0.631 180 A CB -0.486 18.456 19.000 -0.095 0.000 0.814 180 A HN 0.715 nan 8.150 nan 0.000 0.446 181 K N -0.917 119.508 120.400 0.042 0.000 2.057 181 K HA -0.130 4.203 4.320 0.022 0.000 0.207 181 K C 2.058 178.625 176.600 -0.055 0.000 1.049 181 K CA 1.801 58.090 56.287 0.003 0.000 0.931 181 K CB -0.321 32.257 32.500 0.130 0.000 0.714 181 K HN 0.484 nan 8.250 nan 0.000 0.440 182 T N 1.511 116.114 114.554 0.082 0.000 2.684 182 T HA -0.150 4.213 4.350 0.022 0.000 0.267 182 T C 1.792 176.516 174.700 0.040 0.000 1.036 182 T CA 1.171 63.350 62.100 0.131 0.000 1.148 182 T CB -0.152 68.825 68.868 0.182 0.000 0.863 182 T HN 0.267 nan 8.240 nan 0.000 0.436 183 Q N 0.632 120.353 119.800 -0.132 0.000 2.167 183 Q HA 0.089 4.442 4.340 0.022 0.000 0.202 183 Q C 2.711 178.611 176.000 -0.167 0.000 0.970 183 Q CA 1.328 57.009 55.803 -0.204 0.000 0.855 183 Q CB -0.697 27.872 28.738 -0.282 0.000 0.911 183 Q HN 0.598 nan 8.270 nan 0.000 0.438 184 A N 0.973 123.617 122.820 -0.293 0.000 1.877 184 A HA -0.181 4.152 4.320 0.022 0.000 0.216 184 A C 2.139 179.291 177.584 -0.719 0.000 1.186 184 A CA 1.674 53.397 52.037 -0.524 0.000 0.620 184 A CB -0.574 17.973 19.000 -0.756 0.000 0.822 184 A HN 0.388 nan 8.150 nan 0.000 0.443 185 M N -2.131 117.060 119.600 -0.681 0.000 2.117 185 M HA -0.152 4.341 4.480 0.022 0.000 0.262 185 M C 2.116 178.442 176.300 0.043 0.000 1.065 185 M CA 2.082 57.175 55.300 -0.345 0.000 1.114 185 M CB -0.291 32.285 32.600 -0.040 0.000 1.361 185 M HN 0.548 nan 8.290 nan 0.000 0.408 186 Y N 1.435 121.765 120.300 0.051 0.000 2.128 186 Y HA -0.280 4.283 4.550 0.022 0.000 0.284 186 Y C 2.046 177.811 175.900 -0.223 0.000 1.154 186 Y CA 2.144 60.114 58.100 -0.217 0.000 1.149 186 Y CB -0.488 37.776 38.460 -0.327 0.000 0.976 186 Y HN 0.372 nan 8.280 nan 0.000 0.505 187 N N 0.018 118.618 118.700 -0.166 0.000 2.244 187 N HA -0.202 4.551 4.740 0.022 0.000 0.183 187 N C 2.038 177.378 175.510 -0.283 0.000 1.016 187 N CA 1.520 54.438 53.050 -0.220 0.000 0.866 187 N CB -0.455 37.967 38.487 -0.108 0.000 0.980 187 N HN 0.518 nan 8.380 nan 0.000 0.430 188 M N 0.722 120.130 119.600 -0.319 0.000 2.086 188 M HA -0.129 4.364 4.480 0.022 0.000 0.261 188 M C 1.677 177.557 176.300 -0.701 0.000 1.067 188 M CA 1.394 56.390 55.300 -0.508 0.000 1.116 188 M CB 0.032 32.337 32.600 -0.492 0.000 1.348 188 M HN -0.139 nan 8.290 nan 0.000 0.407 189 V N 0.506 120.124 119.914 -0.492 0.000 2.343 189 V HA -0.267 3.866 4.120 0.022 0.000 0.247 189 V C 2.499 178.432 176.094 -0.269 0.000 1.051 189 V CA 2.171 64.266 62.300 -0.342 0.000 1.036 189 V CB -1.065 30.714 31.823 -0.073 0.000 0.654 189 V HN 0.552 nan 8.190 nan 0.000 0.451 190 R N 0.343 120.612 120.500 -0.386 0.000 2.091 190 R HA -0.250 4.103 4.340 0.022 0.000 0.238 190 R C 2.151 178.356 176.300 -0.159 0.000 1.136 190 R CA 2.371 58.279 56.100 -0.319 0.000 0.959 190 R CB -0.481 29.538 30.300 -0.468 0.000 0.856 190 R HN 0.629 nan 8.270 nan 0.000 0.437 191 D N -0.405 119.904 120.400 -0.151 0.000 2.097 191 D HA -0.193 4.460 4.640 0.022 0.000 0.195 191 D C 1.698 178.070 176.300 0.119 0.000 0.989 191 D CA 1.324 55.306 54.000 -0.030 0.000 0.827 191 D CB -0.115 40.659 40.800 -0.044 0.000 0.966 191 D HN 0.166 nan 8.370 nan 0.000 0.456 192 F N 1.079 120.953 119.950 -0.126 0.000 2.134 192 F HA -0.057 4.483 4.527 0.022 0.000 0.299 192 F C 2.309 178.046 175.800 -0.106 0.000 1.097 192 F CA 0.912 58.834 58.000 -0.130 0.000 1.264 192 F CB -0.705 38.177 39.000 -0.197 0.000 1.001 192 F HN 0.027 nan 8.300 nan 0.000 0.479 193 K N -0.076 120.379 120.400 0.092 0.000 2.148 193 K HA -0.134 4.199 4.320 0.022 0.000 0.204 193 K C 1.927 178.534 176.600 0.011 0.000 1.050 193 K CA 0.728 57.030 56.287 0.025 0.000 0.942 193 K CB -0.477 32.019 32.500 -0.006 0.000 0.724 193 K HN 0.313 nan 8.250 nan 0.000 0.446 194 Q N 0.455 120.260 119.800 0.008 0.000 2.119 194 Q HA -0.072 4.281 4.340 0.022 0.000 0.201 194 Q C 1.581 177.587 176.000 0.010 0.000 0.972 194 Q CA 1.233 57.038 55.803 0.003 0.000 0.847 194 Q CB -0.008 28.728 28.738 -0.003 0.000 0.903 194 Q HN 0.307 nan 8.270 nan 0.000 0.433 195 R N -0.885 119.628 120.500 0.021 0.000 2.393 195 R HA 0.202 4.555 4.340 0.022 0.000 0.244 195 R C 0.695 176.983 176.300 -0.019 0.000 0.920 195 R CA 0.465 56.569 56.100 0.006 0.000 1.076 195 R CB 0.602 30.914 30.300 0.019 0.000 1.119 195 R HN 0.311 nan 8.270 nan 0.000 0.524 196 G N 1.170 109.959 108.800 -0.019 0.000 2.143 196 G HA2 -0.254 3.719 3.960 0.022 0.000 0.248 196 G HA3 -0.254 3.719 3.960 0.022 0.000 0.248 196 G C 0.197 175.053 174.900 -0.073 0.000 0.991 196 G CA 0.040 45.121 45.100 -0.033 0.000 0.689 196 G HN 0.148 nan 8.290 nan 0.000 0.522 197 V N 2.674 122.506 119.914 -0.138 0.000 2.521 197 V HA 0.327 4.460 4.120 0.022 0.000 0.286 197 V C -1.122 174.848 176.094 -0.207 0.000 1.034 197 V CA -1.001 61.127 62.300 -0.286 0.000 1.045 197 V CB 1.051 32.433 31.823 -0.736 0.000 0.974 197 V HN 0.264 nan 8.190 nan 0.000 0.480 198 P HA 0.334 nan 4.420 nan 0.000 0.271 198 P C -0.577 176.678 177.300 -0.075 0.000 1.226 198 P CA 0.247 63.329 63.100 -0.030 0.000 0.765 198 P CB 1.010 32.742 31.700 0.054 0.000 0.835 199 I N 2.297 122.834 120.570 -0.055 0.000 2.680 199 I HA 0.255 4.439 4.170 0.022 0.000 0.291 199 I C -0.502 175.644 176.117 0.048 0.000 1.244 199 I CA -0.548 60.701 61.300 -0.085 0.000 1.042 199 I CB 2.479 40.312 38.000 -0.278 0.000 1.277 199 I HN 0.080 nan 8.210 nan 0.000 0.423 200 D N 5.116 125.591 120.400 0.124 0.000 2.454 200 D HA 0.200 4.853 4.640 0.022 0.000 0.219 200 D C -0.171 176.211 176.300 0.136 0.000 1.081 200 D CA 0.461 54.537 54.000 0.126 0.000 0.867 200 D CB 1.066 41.951 40.800 0.142 0.000 1.054 200 D HN 0.368 nan 8.370 nan 0.000 0.500 201 C N 0.938 120.333 119.300 0.159 0.000 3.239 201 C HA 0.573 5.046 4.460 0.022 0.000 0.329 201 C C -1.554 173.525 174.990 0.149 0.000 1.252 201 C CA -0.666 58.447 59.018 0.157 0.000 1.323 201 C CB 1.150 28.985 27.740 0.158 0.000 1.663 201 C HN 0.062 nan 8.230 nan 0.000 0.487 202 V N 2.530 122.507 119.914 0.104 0.000 2.487 202 V HA 0.943 5.076 4.120 0.022 0.000 0.298 202 V C 0.134 176.135 176.094 -0.155 0.000 1.028 202 V CA 0.166 62.432 62.300 -0.056 0.000 0.860 202 V CB 1.258 32.960 31.823 -0.202 0.000 0.991 202 V HN 1.353 nan 8.190 nan 0.000 0.427 203 G N 3.986 112.636 108.800 -0.249 0.000 2.335 203 G HA2 0.648 4.621 3.960 0.022 0.000 0.316 203 G HA3 0.648 4.621 3.960 0.022 0.000 0.316 203 G C -1.183 173.460 174.900 -0.428 0.000 1.129 203 G CA -0.485 44.498 45.100 -0.195 0.000 0.899 203 G HN 0.634 nan 8.290 nan 0.000 0.448 204 F N 1.454 121.382 119.950 -0.037 0.000 2.332 204 F HA 0.283 4.822 4.527 0.021 0.000 0.368 204 F C 1.667 177.386 175.800 -0.135 0.000 1.110 204 F CA -0.560 57.421 58.000 -0.031 0.000 1.087 204 F CB 1.971 41.078 39.000 0.178 0.000 1.235 204 F HN 0.528 nan 8.300 nan 0.000 0.470 205 Q N 1.203 120.929 119.800 -0.124 0.000 2.135 205 Q HA -0.155 4.198 4.340 0.022 0.000 0.204 205 Q C 0.698 176.375 176.000 -0.538 0.000 0.981 205 Q CA 1.472 57.070 55.803 -0.342 0.000 0.856 205 Q CB -0.096 28.477 28.738 -0.275 0.000 0.902 205 Q HN 0.780 nan 8.270 nan 0.000 0.425 206 S N 0.216 115.590 115.700 -0.543 0.000 3.858 206 S HA -0.111 4.372 4.470 0.022 0.000 0.356 206 S C -0.770 173.218 174.600 -1.020 0.000 1.013 206 S CA 0.055 57.655 58.200 -1.000 0.000 1.083 206 S CB -1.620 61.263 63.200 -0.528 0.000 0.883 206 S HN 0.433 nan 8.310 nan 0.000 0.475 207 H N 0.659 119.419 119.070 -0.517 0.000 3.014 207 H HA 0.305 4.874 4.556 0.021 0.000 0.266 207 H C 0.057 175.243 175.328 -0.237 0.000 1.455 207 H CA -0.092 55.821 56.048 -0.225 0.000 1.402 207 H CB -0.392 29.370 29.762 -0.001 0.000 1.626 207 H HN 0.284 nan 8.280 nan 0.000 0.520 208 F N 3.047 123.036 119.950 0.066 0.000 2.410 208 F HA 0.158 4.696 4.527 0.019 0.000 0.348 208 F C 0.884 176.706 175.800 0.035 0.000 1.106 208 F CA -0.539 57.467 58.000 0.011 0.000 1.163 208 F CB 0.859 39.833 39.000 -0.044 0.000 1.129 208 F HN 0.532 nan 8.300 nan 0.000 0.516 209 N N -1.502 117.339 118.700 0.235 0.000 3.277 209 N HA 0.241 4.994 4.740 0.022 0.000 0.278 209 N C -0.172 175.416 175.510 0.129 0.000 1.544 209 N CA -0.725 52.411 53.050 0.144 0.000 0.869 209 N CB 0.437 38.982 38.487 0.096 0.000 1.584 209 N HN 0.104 nan 8.380 nan 0.000 0.564 210 S N -1.387 114.372 115.700 0.097 0.000 2.399 210 S HA 0.021 4.504 4.470 0.022 0.000 0.231 210 S C 1.612 176.283 174.600 0.119 0.000 1.022 210 S CA 1.391 59.647 58.200 0.093 0.000 0.983 210 S CB -0.867 62.375 63.200 0.070 0.000 0.803 210 S HN 0.753 nan 8.310 nan 0.000 0.480 211 G N -0.407 108.473 108.800 0.133 0.000 2.572 211 G HA2 0.052 4.025 3.960 0.022 0.000 0.216 211 G HA3 0.052 4.025 3.960 0.022 0.000 0.216 211 G C 0.545 175.616 174.900 0.284 0.000 1.133 211 G CA 0.405 45.612 45.100 0.179 0.000 0.791 211 G HN 0.457 nan 8.290 nan 0.000 0.538 212 S N 1.416 117.257 115.700 0.234 0.000 2.204 212 S HA 0.457 4.940 4.470 0.022 0.000 0.147 212 S C -2.822 171.859 174.600 0.136 0.000 1.711 212 S CA -1.131 57.181 58.200 0.187 0.000 1.274 212 S CB 1.257 64.558 63.200 0.170 0.000 1.257 212 S HN 0.049 nan 8.310 nan 0.000 0.404 213 P HA 0.174 nan 4.420 nan 0.000 0.277 213 P C -0.493 176.776 177.300 -0.051 0.000 1.240 213 P CA -0.464 62.681 63.100 0.075 0.000 0.798 213 P CB 0.441 32.173 31.700 0.053 0.000 0.979 214 Y N 2.810 122.876 120.300 -0.390 0.000 2.805 214 Y HA 0.043 4.607 4.550 0.022 0.000 0.337 214 Y C 0.233 175.907 175.900 -0.377 0.000 1.252 214 Y CA 0.839 58.443 58.100 -0.826 0.000 1.515 214 Y CB 0.125 37.933 38.460 -1.087 0.000 1.305 214 Y HN 0.354 nan 8.280 nan 0.000 0.600 215 N N 2.163 120.124 118.700 -1.232 0.000 2.225 215 N HA 0.089 4.842 4.740 0.022 0.000 0.298 215 N C 0.331 175.189 175.510 -1.088 0.000 1.076 215 N CA 0.202 52.758 53.050 -0.824 0.000 0.792 215 N CB 2.050 40.296 38.487 -0.402 0.000 1.498 215 N HN 0.769 nan 8.380 nan 0.000 0.474 216 S N 2.231 117.609 115.700 -0.537 0.000 2.440 216 S HA -0.232 4.251 4.470 0.022 0.000 0.240 216 S C 1.208 175.718 174.600 -0.150 0.000 1.014 216 S CA 1.494 59.556 58.200 -0.230 0.000 0.980 216 S CB -0.537 62.646 63.200 -0.028 0.000 0.775 216 S HN 0.775 nan 8.310 nan 0.000 0.499 217 N N 0.979 119.589 118.700 -0.149 0.000 2.609 217 N HA -0.067 4.686 4.740 0.022 0.000 0.190 217 N C 1.022 176.545 175.510 0.021 0.000 1.157 217 N CA 0.390 53.412 53.050 -0.047 0.000 0.918 217 N CB -1.035 37.472 38.487 0.034 0.000 0.978 217 N HN 0.403 nan 8.380 nan 0.000 0.448 218 F N 1.878 121.689 119.950 -0.232 0.000 2.161 218 F HA -0.030 4.511 4.527 0.022 0.000 0.300 218 F C 2.310 178.025 175.800 -0.143 0.000 1.089 218 F CA 0.975 58.880 58.000 -0.159 0.000 1.282 218 F CB -0.425 38.512 39.000 -0.106 0.000 1.010 218 F HN 0.121 nan 8.300 nan 0.000 0.485 219 R N -0.513 119.931 120.500 -0.093 0.000 2.096 219 R HA -0.144 4.209 4.340 0.022 0.000 0.235 219 R C 2.041 178.203 176.300 -0.231 0.000 1.127 219 R CA 2.018 57.990 56.100 -0.214 0.000 0.968 219 R CB -0.472 29.756 30.300 -0.121 0.000 0.861 219 R HN 0.279 nan 8.270 nan 0.000 0.440 220 T N -0.152 114.276 114.554 -0.211 0.000 2.708 220 T HA -0.118 4.245 4.350 0.022 0.000 0.266 220 T C 1.736 176.176 174.700 -0.434 0.000 1.037 220 T CA 1.872 63.760 62.100 -0.353 0.000 1.146 220 T CB -0.409 68.213 68.868 -0.408 0.000 0.865 220 T HN 0.353 nan 8.240 nan 0.000 0.435 221 T N 2.657 117.099 114.554 -0.186 0.000 2.652 221 T HA -0.026 4.337 4.350 0.022 0.000 0.267 221 T C 2.010 176.740 174.700 0.051 0.000 1.039 221 T CA 1.056 63.215 62.100 0.098 0.000 1.153 221 T CB -0.591 68.494 68.868 0.362 0.000 0.863 221 T HN 0.243 nan 8.240 nan 0.000 0.428 222 L N 0.615 121.679 121.223 -0.266 0.000 2.012 222 L HA -0.190 4.163 4.340 0.022 0.000 0.210 222 L C 2.946 179.765 176.870 -0.085 0.000 1.073 222 L CA 1.534 56.189 54.840 -0.308 0.000 0.748 222 L CB -0.637 41.097 42.059 -0.541 0.000 0.891 222 L HN 0.327 nan 8.230 nan 0.000 0.431 223 Q N -0.273 119.434 119.800 -0.154 0.000 2.061 223 Q HA -0.199 4.154 4.340 0.022 0.000 0.204 223 Q C 2.059 178.011 176.000 -0.080 0.000 0.984 223 Q CA 1.667 57.397 55.803 -0.122 0.000 0.846 223 Q CB -0.149 28.482 28.738 -0.179 0.000 0.902 223 Q HN 0.480 nan 8.270 nan 0.000 0.421 224 N N -0.103 118.498 118.700 -0.164 0.000 2.188 224 N HA -0.094 4.659 4.740 0.022 0.000 0.184 224 N C 1.425 177.003 175.510 0.112 0.000 1.018 224 N CA 1.030 53.978 53.050 -0.169 0.000 0.858 224 N CB -0.259 37.827 38.487 -0.668 0.000 0.989 224 N HN 0.160 nan 8.380 nan 0.000 0.426 225 F N 1.429 121.502 119.950 0.204 0.000 2.146 225 F HA -0.032 4.509 4.527 0.023 0.000 0.298 225 F C 2.381 178.273 175.800 0.154 0.000 1.096 225 F CA 0.990 59.161 58.000 0.285 0.000 1.275 225 F CB -0.594 38.648 39.000 0.404 0.000 1.008 225 F HN 0.003 nan 8.300 nan 0.000 0.480 226 A N 0.078 123.054 122.820 0.261 0.000 1.940 226 A HA -0.167 4.166 4.320 0.022 0.000 0.219 226 A C 2.344 179.984 177.584 0.094 0.000 1.176 226 A CA 1.822 53.946 52.037 0.145 0.000 0.631 226 A CB -1.321 17.722 19.000 0.072 0.000 0.814 226 A HN 0.317 nan 8.150 nan 0.000 0.446 227 A N -0.579 122.284 122.820 0.071 0.000 2.121 227 A HA 0.098 4.432 4.320 0.022 0.000 0.218 227 A C 1.901 179.508 177.584 0.039 0.000 1.154 227 A CA 1.108 53.169 52.037 0.039 0.000 0.679 227 A CB -0.520 18.489 19.000 0.016 0.000 0.795 227 A HN 0.493 nan 8.150 nan 0.000 0.458 228 L N -1.241 120.010 121.223 0.047 0.000 2.552 228 L HA 0.110 4.463 4.340 0.022 0.000 0.227 228 L C 1.520 178.405 176.870 0.024 0.000 1.146 228 L CA 0.602 55.442 54.840 -0.000 0.000 0.858 228 L CB -0.368 41.653 42.059 -0.062 0.000 0.969 228 L HN 0.581 nan 8.230 nan 0.000 0.451 229 G N 0.877 109.708 108.800 0.052 0.000 2.207 229 G HA2 -0.180 3.793 3.960 0.022 0.000 0.216 229 G HA3 -0.180 3.793 3.960 0.022 0.000 0.216 229 G C -0.076 174.868 174.900 0.072 0.000 1.053 229 G CA 0.039 45.170 45.100 0.052 0.000 0.764 229 G HN 0.231 nan 8.290 nan 0.000 0.495 230 V N -3.297 116.682 119.914 0.107 0.000 2.914 230 V HA 0.871 5.004 4.120 0.022 0.000 0.314 230 V C -0.036 176.139 176.094 0.135 0.000 1.084 230 V CA -1.544 60.833 62.300 0.127 0.000 0.963 230 V CB 2.083 34.004 31.823 0.164 0.000 1.025 230 V HN 0.048 nan 8.190 nan 0.000 0.432 231 D N 1.548 122.024 120.400 0.127 0.000 2.358 231 D HA 0.539 5.192 4.640 0.022 0.000 0.244 231 D C 0.086 176.481 176.300 0.159 0.000 1.163 231 D CA 0.214 54.288 54.000 0.123 0.000 0.945 231 D CB 1.892 42.760 40.800 0.112 0.000 1.152 231 D HN 0.982 nan 8.370 nan 0.000 0.451 232 V N -2.832 117.171 119.914 0.148 0.000 2.914 232 V HA 0.949 5.082 4.120 0.022 0.000 0.314 232 V C -0.841 175.344 176.094 0.152 0.000 1.084 232 V CA -0.959 61.466 62.300 0.209 0.000 0.963 232 V CB 1.577 33.541 31.823 0.235 0.000 1.025 232 V HN 0.685 nan 8.190 nan 0.000 0.432 233 A N 3.183 126.132 122.820 0.216 0.000 2.549 233 A HA 0.881 5.214 4.320 0.022 0.000 0.297 233 A C -1.392 176.318 177.584 0.211 0.000 1.061 233 A CA -0.590 51.536 52.037 0.148 0.000 0.690 233 A CB 1.617 20.721 19.000 0.173 0.000 1.287 233 A HN 0.899 nan 8.150 nan 0.000 0.402 234 I N 2.170 122.813 120.570 0.122 0.000 2.297 234 I HA 0.314 4.497 4.170 0.022 0.000 0.291 234 I C 1.535 177.688 176.117 0.059 0.000 1.033 234 I CA 0.486 61.875 61.300 0.148 0.000 1.253 234 I CB 1.453 39.534 38.000 0.134 0.000 1.396 234 I HN 0.793 nan 8.210 nan 0.000 0.476 235 T N 0.876 115.431 114.554 0.002 0.000 2.990 235 T HA 0.266 4.629 4.350 0.022 0.000 0.249 235 T C 0.681 175.310 174.700 -0.118 0.000 1.039 235 T CA 0.177 62.246 62.100 -0.052 0.000 1.036 235 T CB 0.071 68.871 68.868 -0.113 0.000 0.994 235 T HN 0.532 nan 8.240 nan 0.000 0.489 236 E N 0.942 120.993 120.200 -0.249 0.000 3.918 236 E HA 0.297 4.660 4.350 0.022 0.000 0.183 236 E C -1.064 175.359 176.600 -0.295 0.000 1.021 236 E CA -0.477 55.722 56.400 -0.335 0.000 1.431 236 E CB 0.702 29.798 29.700 -1.007 0.000 1.140 236 E HN 0.209 nan 8.360 nan 0.000 0.435 237 L N 2.939 124.119 121.223 -0.071 0.000 2.499 237 L HA 0.117 4.471 4.340 0.022 0.000 0.273 237 L C -0.559 176.430 176.870 0.199 0.000 1.195 237 L CA 0.782 55.618 54.840 -0.007 0.000 0.882 237 L CB 0.114 42.253 42.059 0.133 0.000 1.133 237 L HN 0.168 nan 8.230 nan 0.000 0.483 238 D N 4.160 124.665 120.400 0.175 0.000 2.654 238 D HA 0.548 5.201 4.640 0.022 0.000 0.231 238 D C -1.045 175.369 176.300 0.190 0.000 1.239 238 D CA -0.395 53.802 54.000 0.328 0.000 0.790 238 D CB 0.705 41.805 40.800 0.499 0.000 1.480 238 D HN 0.405 nan 8.370 nan 0.000 0.442 239 I N 0.444 121.112 120.570 0.163 0.000 2.548 239 I HA 0.220 4.404 4.170 0.022 0.000 0.287 239 I C -0.306 175.895 176.117 0.140 0.000 1.103 239 I CA -0.971 60.379 61.300 0.083 0.000 1.049 239 I CB 2.152 40.029 38.000 -0.206 0.000 1.232 239 I HN 0.409 nan 8.210 nan 0.000 0.429 240 Q N 4.505 124.381 119.800 0.127 0.000 2.308 240 Q HA 0.096 4.449 4.340 0.022 0.000 0.313 240 Q C 1.258 177.318 176.000 0.101 0.000 1.075 240 Q CA 1.696 57.560 55.803 0.102 0.000 0.995 240 Q CB 0.418 29.203 28.738 0.078 0.000 1.107 240 Q HN 1.013 nan 8.270 nan 0.000 0.380 241 G N 3.102 111.965 108.800 0.106 0.000 2.212 241 G HA2 -0.354 3.619 3.960 0.022 0.000 0.266 241 G HA3 -0.354 3.619 3.960 0.022 0.000 0.266 241 G C 0.530 175.512 174.900 0.136 0.000 0.978 241 G CA 0.289 45.450 45.100 0.101 0.000 0.632 241 G HN 1.921 nan 8.290 nan 0.000 0.537 242 A N -0.615 122.329 122.820 0.206 0.000 2.511 242 A HA 0.039 4.372 4.320 0.022 0.000 0.297 242 A C -0.594 177.147 177.584 0.262 0.000 1.476 242 A CA 1.351 53.594 52.037 0.343 0.000 0.757 242 A CB -1.425 17.757 19.000 0.304 0.000 1.072 242 A HN 1.274 nan 8.150 nan 0.000 0.413 243 P HA 0.337 nan 4.420 nan 0.000 0.267 243 P C 1.086 178.483 177.300 0.160 0.000 1.205 243 P CA 0.603 63.774 63.100 0.119 0.000 0.765 243 P CB 1.087 32.819 31.700 0.054 0.000 0.828 244 A N 3.905 126.786 122.820 0.102 0.000 1.933 244 A HA -0.190 4.143 4.320 0.022 0.000 0.218 244 A C 2.283 179.901 177.584 0.056 0.000 1.175 244 A CA 2.208 54.294 52.037 0.083 0.000 0.628 244 A CB -1.519 17.498 19.000 0.028 0.000 0.814 244 A HN 0.657 nan 8.150 nan 0.000 0.444 245 S N -0.497 115.214 115.700 0.018 0.000 2.359 245 S HA -0.181 4.302 4.470 0.022 0.000 0.224 245 S C 1.870 176.417 174.600 -0.088 0.000 1.035 245 S CA 2.041 60.227 58.200 -0.023 0.000 1.018 245 S CB -1.363 61.825 63.200 -0.020 0.000 0.876 245 S HN 0.508 nan 8.310 nan 0.000 0.448 246 T N 0.640 115.117 114.554 -0.128 0.000 2.777 246 T HA 0.012 4.376 4.350 0.022 0.000 0.266 246 T C 1.525 176.022 174.700 -0.338 0.000 1.040 246 T CA 1.377 63.267 62.100 -0.350 0.000 1.141 246 T CB -0.601 68.058 68.868 -0.349 0.000 0.868 246 T HN 0.413 nan 8.240 nan 0.000 0.444 247 Y N 1.737 121.952 120.300 -0.143 0.000 2.165 247 Y HA -0.061 4.500 4.550 0.019 0.000 0.286 247 Y C 2.751 178.601 175.900 -0.084 0.000 1.155 247 Y CA 0.810 58.869 58.100 -0.068 0.000 1.164 247 Y CB -0.796 37.658 38.460 -0.009 0.000 0.978 247 Y HN 0.211 nan 8.280 nan 0.000 0.513 248 A N 0.172 123.026 122.820 0.057 0.000 1.902 248 A HA -0.218 4.115 4.320 0.022 0.000 0.217 248 A C 2.100 179.654 177.584 -0.050 0.000 1.181 248 A CA 1.894 53.931 52.037 0.001 0.000 0.623 248 A CB -0.701 18.288 19.000 -0.017 0.000 0.818 248 A HN 0.452 nan 8.150 nan 0.000 0.443 249 N N 0.241 118.849 118.700 -0.154 0.000 2.069 249 N HA -0.132 4.621 4.740 0.022 0.000 0.191 249 N C 1.680 177.098 175.510 -0.153 0.000 1.031 249 N CA 1.667 54.598 53.050 -0.197 0.000 0.852 249 N CB -0.709 37.531 38.487 -0.412 0.000 1.018 249 N HN 0.259 nan 8.380 nan 0.000 0.423 250 V N 0.990 120.757 119.914 -0.245 0.000 2.343 250 V HA -0.198 3.935 4.120 0.022 0.000 0.247 250 V C 2.169 178.317 176.094 0.089 0.000 1.051 250 V CA 1.820 64.130 62.300 0.017 0.000 1.036 250 V CB -0.980 30.878 31.823 0.058 0.000 0.654 250 V HN 0.358 nan 8.190 nan 0.000 0.451 251 T N 0.318 114.923 114.554 0.084 0.000 2.708 251 T HA -0.178 4.186 4.350 0.022 0.000 0.266 251 T C 1.842 176.564 174.700 0.037 0.000 1.037 251 T CA 1.646 63.806 62.100 0.101 0.000 1.146 251 T CB -0.389 68.550 68.868 0.119 0.000 0.865 251 T HN 0.413 nan 8.240 nan 0.000 0.435 252 N N 1.282 119.989 118.700 0.013 0.000 2.223 252 N HA -0.090 4.663 4.740 0.022 0.000 0.185 252 N C 1.515 177.012 175.510 -0.022 0.000 1.016 252 N CA 0.941 53.987 53.050 -0.007 0.000 0.863 252 N CB -0.382 38.100 38.487 -0.009 0.000 0.983 252 N HN 0.386 nan 8.380 nan 0.000 0.429 253 D N 0.361 120.752 120.400 -0.015 0.000 2.117 253 D HA -0.119 4.534 4.640 0.022 0.000 0.197 253 D C 2.117 178.328 176.300 -0.147 0.000 0.987 253 D CA 0.621 54.575 54.000 -0.077 0.000 0.829 253 D CB -0.633 40.127 40.800 -0.066 0.000 0.961 253 D HN 0.259 nan 8.370 nan 0.000 0.460 254 C N 0.740 119.968 119.300 -0.120 0.000 2.432 254 C HA -0.083 4.390 4.460 0.022 0.000 0.277 254 C C 2.768 177.702 174.990 -0.093 0.000 1.249 254 C CA 0.405 59.346 59.018 -0.129 0.000 1.725 254 C CB -1.294 26.396 27.740 -0.084 0.000 2.028 254 C HN 0.286 nan 8.230 nan 0.000 0.477 255 L N 1.268 122.457 121.223 -0.057 0.000 2.265 255 L HA -0.041 4.312 4.340 0.022 0.000 0.215 255 L C 2.896 179.735 176.870 -0.051 0.000 1.117 255 L CA 1.372 56.186 54.840 -0.044 0.000 0.782 255 L CB -0.566 41.478 42.059 -0.025 0.000 0.914 255 L HN 0.507 nan 8.230 nan 0.000 0.441 256 A N -0.899 121.882 122.820 -0.065 0.000 2.169 256 A HA 0.165 4.498 4.320 0.022 0.000 0.212 256 A C 0.818 178.356 177.584 -0.076 0.000 1.153 256 A CA 0.282 52.280 52.037 -0.065 0.000 0.756 256 A CB 0.039 18.997 19.000 -0.069 0.000 0.813 256 A HN 0.126 nan 8.150 nan 0.000 0.471 257 V N 1.170 121.031 119.914 -0.088 0.000 2.378 257 V HA 0.165 4.298 4.120 0.022 0.000 0.288 257 V C 1.411 177.468 176.094 -0.062 0.000 1.016 257 V CA 0.177 62.424 62.300 -0.087 0.000 0.840 257 V CB 1.179 32.924 31.823 -0.130 0.000 0.994 257 V HN 0.574 nan 8.190 nan 0.000 0.431 258 S N 4.731 120.407 115.700 -0.042 0.000 2.383 258 S HA -0.174 4.309 4.470 0.022 0.000 0.229 258 S C 1.449 176.039 174.600 -0.016 0.000 1.030 258 S CA 1.076 59.261 58.200 -0.025 0.000 1.002 258 S CB -0.254 62.937 63.200 -0.016 0.000 0.829 258 S HN 0.733 nan 8.310 nan 0.000 0.467 259 R N -0.042 120.453 120.500 -0.009 0.000 2.356 259 R HA 0.268 4.621 4.340 0.022 0.000 0.234 259 R C -0.051 176.253 176.300 0.007 0.000 0.929 259 R CA -0.130 55.978 56.100 0.013 0.000 1.084 259 R CB -0.417 29.906 30.300 0.038 0.000 1.105 259 R HN 0.419 nan 8.270 nan 0.000 0.515 260 C N 1.558 120.837 119.300 -0.034 0.000 2.442 260 C HA 0.211 4.684 4.460 0.022 0.000 0.362 260 C C 1.858 176.795 174.990 -0.087 0.000 1.242 260 C CA -0.609 58.371 59.018 -0.063 0.000 1.741 260 C CB -0.897 26.773 27.740 -0.116 0.000 2.378 260 C HN 0.549 nan 8.230 nan 0.000 0.549 261 L N 5.348 126.523 121.223 -0.080 0.000 2.156 261 L HA 0.262 4.615 4.340 0.022 0.000 0.208 261 L C 1.524 178.103 176.870 -0.486 0.000 1.095 261 L CA 1.113 55.887 54.840 -0.109 0.000 0.770 261 L CB -0.668 41.449 42.059 0.097 0.000 0.914 261 L HN 0.946 nan 8.230 nan 0.000 0.439 262 G N -0.585 107.817 108.800 -0.662 0.000 2.324 262 G HA2 0.350 4.323 3.960 0.022 0.000 0.293 262 G HA3 0.350 4.323 3.960 0.022 0.000 0.293 262 G C -1.818 172.680 174.900 -0.670 0.000 1.297 262 G CA -0.786 43.655 45.100 -1.098 0.000 0.853 262 G HN -0.106 nan 8.290 nan 0.000 0.535 263 I N 0.502 120.721 120.570 -0.585 0.000 2.498 263 I HA 0.506 4.689 4.170 0.022 0.000 0.290 263 I C -0.323 175.551 176.117 -0.404 0.000 1.032 263 I CA -0.633 60.418 61.300 -0.415 0.000 1.073 263 I CB 2.669 40.357 38.000 -0.520 0.000 1.251 263 I HN 0.391 nan 8.210 nan 0.000 0.426 264 T N 5.452 119.932 114.554 -0.124 0.000 2.797 264 T HA 0.457 4.820 4.350 0.022 0.000 0.279 264 T C -0.225 174.472 174.700 -0.005 0.000 0.991 264 T CA -0.544 61.522 62.100 -0.056 0.000 0.979 264 T CB 1.600 70.512 68.868 0.074 0.000 0.943 264 T HN 0.376 nan 8.240 nan 0.000 0.444 265 V N 1.138 121.087 119.914 0.058 0.000 2.644 265 V HA 0.467 4.600 4.120 0.022 0.000 0.295 265 V C 0.174 176.403 176.094 0.226 0.000 1.053 265 V CA -1.107 61.335 62.300 0.237 0.000 0.987 265 V CB 1.247 33.319 31.823 0.415 0.000 1.006 265 V HN 1.006 nan 8.190 nan 0.000 0.472 266 W N 5.125 126.466 121.300 0.068 0.000 1.496 266 W HA 0.551 5.223 4.660 0.019 0.000 0.422 266 W C 0.551 177.121 176.519 0.085 0.000 0.638 266 W CA 0.625 57.984 57.345 0.024 0.000 2.105 266 W CB 0.017 29.512 29.460 0.059 0.000 1.639 266 W HN 1.268 nan 8.180 nan 0.000 0.304 267 G N 0.013 108.739 108.800 -0.124 0.000 2.355 267 G HA2 -0.109 3.864 3.960 0.022 0.000 0.619 267 G HA3 -0.109 3.864 3.960 0.022 0.000 0.619 267 G C -0.632 174.303 174.900 0.058 0.000 1.337 267 G CA -0.606 44.444 45.100 -0.084 0.000 0.993 267 G HN 0.051 nan 8.290 nan 0.000 0.599 268 V N 0.376 120.361 119.914 0.118 0.000 2.607 268 V HA 0.332 4.465 4.120 0.022 0.000 0.228 268 V C 1.606 177.912 176.094 0.353 0.000 1.106 268 V CA 1.382 63.809 62.300 0.211 0.000 1.141 268 V CB -0.540 31.272 31.823 -0.019 0.000 0.808 268 V HN 0.712 nan 8.190 nan 0.000 0.501 269 R N 0.942 121.603 120.500 0.269 0.000 2.528 269 R HA 0.204 4.557 4.340 0.022 0.000 0.271 269 R C 0.887 177.322 176.300 0.226 0.000 1.056 269 R CA -0.458 55.801 56.100 0.265 0.000 1.117 269 R CB 0.457 30.871 30.300 0.190 0.000 1.085 269 R HN 0.282 nan 8.270 nan 0.000 0.530 270 D N 0.577 121.098 120.400 0.202 0.000 2.133 270 D HA -0.183 4.470 4.640 0.022 0.000 0.195 270 D C 1.722 178.106 176.300 0.141 0.000 0.997 270 D CA 2.192 56.294 54.000 0.170 0.000 0.840 270 D CB -0.182 40.701 40.800 0.138 0.000 0.947 270 D HN 0.565 nan 8.370 nan 0.000 0.452 271 S N 0.173 115.942 115.700 0.115 0.000 2.474 271 S HA -0.116 4.367 4.470 0.022 0.000 0.235 271 S C 1.302 175.948 174.600 0.076 0.000 0.997 271 S CA 0.753 59.002 58.200 0.082 0.000 0.949 271 S CB 0.005 63.240 63.200 0.058 0.000 0.766 271 S HN 0.117 nan 8.310 nan 0.000 0.517 272 D N 1.640 122.100 120.400 0.100 0.000 2.347 272 D HA 0.096 4.750 4.640 0.022 0.000 0.215 272 D C 0.762 177.131 176.300 0.114 0.000 0.976 272 D CA 0.371 54.418 54.000 0.078 0.000 0.884 272 D CB -0.062 40.816 40.800 0.130 0.000 0.915 272 D HN 0.440 nan 8.370 nan 0.000 0.526 273 S N 1.106 116.912 115.700 0.177 0.000 2.564 273 S HA 0.026 4.509 4.470 0.022 0.000 0.278 273 S C 1.403 176.200 174.600 0.329 0.000 1.333 273 S CA -0.864 57.511 58.200 0.292 0.000 1.048 273 S CB 0.582 63.959 63.200 0.295 0.000 0.900 273 S HN 0.316 nan 8.310 nan 0.000 0.505 274 W N 5.436 126.811 121.300 0.125 0.000 2.387 274 W HA 0.012 4.686 4.660 0.024 0.000 0.272 274 W C 0.486 177.054 176.519 0.081 0.000 1.224 274 W CA 0.496 57.908 57.345 0.112 0.000 1.210 274 W CB -0.790 28.775 29.460 0.175 0.000 1.125 274 W HN 0.660 nan 8.180 nan 0.000 0.572 275 R N 1.381 121.795 120.500 -0.143 0.000 2.816 275 R HA 0.090 4.443 4.340 0.022 0.000 0.382 275 R C 1.930 178.203 176.300 -0.046 0.000 1.140 275 R CA 0.533 56.457 56.100 -0.293 0.000 1.050 275 R CB 0.252 30.198 30.300 -0.591 0.000 1.396 275 R HN 0.099 nan 8.270 nan 0.000 0.583 276 S N 0.978 116.697 115.700 0.032 0.000 2.387 276 S HA -0.251 4.232 4.470 0.022 0.000 0.230 276 S C 1.837 176.460 174.600 0.039 0.000 1.035 276 S CA 1.556 59.794 58.200 0.064 0.000 1.014 276 S CB -0.033 63.208 63.200 0.069 0.000 0.836 276 S HN 0.494 nan 8.310 nan 0.000 0.466 277 E N 1.977 122.180 120.200 0.006 0.000 2.267 277 E HA -0.229 4.134 4.350 0.022 0.000 0.197 277 E C 1.476 178.083 176.600 0.012 0.000 0.998 277 E CA 1.226 57.629 56.400 0.004 0.000 0.830 277 E CB -0.736 28.955 29.700 -0.015 0.000 0.751 277 E HN 0.797 nan 8.360 nan 0.000 0.491 278 Q N 0.937 120.742 119.800 0.008 0.000 2.365 278 Q HA 0.030 4.383 4.340 0.022 0.000 0.203 278 Q C -0.138 175.904 176.000 0.071 0.000 0.929 278 Q CA 0.623 56.443 55.803 0.027 0.000 0.948 278 Q CB -0.083 28.657 28.738 0.004 0.000 1.043 278 Q HN 0.491 nan 8.270 nan 0.000 0.505 279 T N -0.555 114.047 114.554 0.081 0.000 3.290 279 T HA -0.125 4.238 4.350 0.022 0.000 0.422 279 T C -2.177 172.615 174.700 0.153 0.000 0.771 279 T CA 0.484 62.649 62.100 0.108 0.000 2.100 279 T CB -0.792 68.128 68.868 0.088 0.000 1.676 279 T HN 0.235 nan 8.240 nan 0.000 0.613 280 P HA 0.443 nan 4.420 nan 0.000 0.282 280 P C 0.483 178.012 177.300 0.381 0.000 1.373 280 P CA -0.376 62.883 63.100 0.264 0.000 1.001 280 P CB 0.565 32.409 31.700 0.240 0.000 1.489 281 L N -0.893 120.516 121.223 0.310 0.000 2.391 281 L HA 0.440 4.793 4.340 0.022 0.000 0.266 281 L C 1.777 178.721 176.870 0.123 0.000 1.035 281 L CA -1.078 53.944 54.840 0.303 0.000 0.877 281 L CB 0.887 43.134 42.059 0.313 0.000 1.504 281 L HN -0.300 nan 8.230 nan 0.000 0.503 282 L N -0.575 120.679 121.223 0.052 0.000 2.477 282 L HA 0.214 4.567 4.340 0.022 0.000 0.220 282 L C -0.514 176.113 176.870 -0.405 0.000 1.106 282 L CA 0.372 55.068 54.840 -0.240 0.000 0.851 282 L CB 0.165 42.038 42.059 -0.310 0.000 0.994 282 L HN 0.233 nan 8.230 nan 0.000 0.462 283 F N -0.575 119.434 119.950 0.097 0.000 2.532 283 F HA 0.355 4.891 4.527 0.015 0.000 0.321 283 F C 0.642 176.476 175.800 0.057 0.000 1.089 283 F CA -1.080 56.951 58.000 0.052 0.000 0.926 283 F CB 0.856 39.889 39.000 0.056 0.000 1.168 283 F HN -0.164 nan 8.300 nan 0.000 0.459 284 N N 1.190 120.005 118.700 0.193 0.000 2.326 284 N HA 0.023 4.776 4.740 0.022 0.000 0.239 284 N C 0.695 176.289 175.510 0.140 0.000 1.301 284 N CA 0.123 53.251 53.050 0.131 0.000 0.909 284 N CB 0.376 38.913 38.487 0.083 0.000 1.156 284 N HN 0.691 nan 8.380 nan 0.000 0.462 285 N N 0.070 118.829 118.700 0.100 0.000 2.289 285 N HA -0.176 4.577 4.740 0.022 0.000 0.184 285 N C 0.354 175.906 175.510 0.070 0.000 1.016 285 N CA 0.936 54.036 53.050 0.084 0.000 0.872 285 N CB 0.002 38.526 38.487 0.062 0.000 0.973 285 N HN 0.582 nan 8.380 nan 0.000 0.433 286 D N -0.795 119.643 120.400 0.063 0.000 2.340 286 D HA 0.099 4.752 4.640 0.022 0.000 0.220 286 D C 1.252 177.581 176.300 0.048 0.000 1.039 286 D CA 0.415 54.443 54.000 0.046 0.000 0.866 286 D CB -0.082 40.739 40.800 0.035 0.000 0.913 286 D HN 0.240 nan 8.370 nan 0.000 0.523 287 G N 0.185 109.030 108.800 0.076 0.000 2.195 287 G HA2 -0.288 3.685 3.960 0.022 0.000 0.246 287 G HA3 -0.288 3.685 3.960 0.022 0.000 0.246 287 G C 0.447 175.425 174.900 0.130 0.000 0.984 287 G CA 0.348 45.485 45.100 0.062 0.000 0.633 287 G HN 0.832 nan 8.290 nan 0.000 0.525 288 S N -0.025 115.742 115.700 0.111 0.000 2.593 288 S HA 0.571 5.054 4.470 0.022 0.000 0.269 288 S C 0.277 174.937 174.600 0.098 0.000 1.334 288 S CA 0.030 58.277 58.200 0.079 0.000 1.015 288 S CB 1.334 64.550 63.200 0.027 0.000 0.912 288 S HN 0.471 nan 8.310 nan 0.000 0.541 289 K N 1.671 122.034 120.400 -0.060 0.000 2.322 289 K HA 0.218 4.551 4.320 0.022 0.000 0.283 289 K C 0.151 176.652 176.600 -0.166 0.000 1.042 289 K CA -0.134 55.974 56.287 -0.297 0.000 0.958 289 K CB 0.551 32.746 32.500 -0.508 0.000 0.984 289 K HN 0.525 nan 8.250 nan 0.000 0.473 290 K N 0.923 121.217 120.400 -0.176 0.000 2.098 290 K HA 0.192 4.525 4.320 0.022 0.000 0.244 290 K C 1.208 177.772 176.600 -0.059 0.000 1.014 290 K CA -0.267 55.969 56.287 -0.084 0.000 0.917 290 K CB 0.800 33.258 32.500 -0.071 0.000 1.072 290 K HN 0.635 nan 8.250 nan 0.000 0.477 291 A N 1.095 123.896 122.820 -0.031 0.000 1.948 291 A HA -0.234 4.099 4.320 0.022 0.000 0.220 291 A C 2.151 179.709 177.584 -0.042 0.000 1.177 291 A CA 2.347 54.372 52.037 -0.021 0.000 0.636 291 A CB -0.976 18.022 19.000 -0.004 0.000 0.815 291 A HN 0.786 nan 8.150 nan 0.000 0.449 292 A N -1.700 121.076 122.820 -0.073 0.000 1.972 292 A HA -0.078 4.255 4.320 0.022 0.000 0.219 292 A C 2.065 179.489 177.584 -0.266 0.000 1.169 292 A CA 1.572 53.518 52.037 -0.151 0.000 0.635 292 A CB -0.752 18.105 19.000 -0.238 0.000 0.810 292 A HN 0.755 nan 8.150 nan 0.000 0.446 293 Y N 1.254 121.327 120.300 -0.378 0.000 2.128 293 Y HA -0.233 4.330 4.550 0.021 0.000 0.284 293 Y C 2.610 178.337 175.900 -0.288 0.000 1.154 293 Y CA 2.496 60.339 58.100 -0.427 0.000 1.149 293 Y CB -0.732 37.396 38.460 -0.554 0.000 0.976 293 Y HN 0.297 nan 8.280 nan 0.000 0.505 294 T N 0.684 115.227 114.554 -0.017 0.000 2.788 294 T HA -0.182 4.182 4.350 0.022 0.000 0.268 294 T C 2.080 176.696 174.700 -0.139 0.000 1.044 294 T CA 1.355 63.431 62.100 -0.038 0.000 1.139 294 T CB -0.737 68.145 68.868 0.024 0.000 0.867 294 T HN 0.516 nan 8.240 nan 0.000 0.454 295 A N 0.903 123.649 122.820 -0.125 0.000 1.902 295 A HA -0.034 4.299 4.320 0.022 0.000 0.217 295 A C 2.571 180.072 177.584 -0.137 0.000 1.181 295 A CA 1.288 53.267 52.037 -0.098 0.000 0.623 295 A CB -0.935 18.038 19.000 -0.046 0.000 0.818 295 A HN 0.359 nan 8.150 nan 0.000 0.443 296 V N -0.314 119.466 119.914 -0.224 0.000 2.295 296 V HA -0.226 3.907 4.120 0.022 0.000 0.246 296 V C 2.485 178.385 176.094 -0.323 0.000 1.049 296 V CA 1.930 64.083 62.300 -0.244 0.000 1.024 296 V CB -0.833 30.789 31.823 -0.335 0.000 0.648 296 V HN 0.577 nan 8.190 nan 0.000 0.447 297 L N 0.910 121.839 121.223 -0.491 0.000 2.012 297 L HA -0.223 4.130 4.340 0.022 0.000 0.210 297 L C 2.158 178.899 176.870 -0.216 0.000 1.073 297 L CA 2.678 57.266 54.840 -0.420 0.000 0.748 297 L CB -0.818 40.950 42.059 -0.484 0.000 0.891 297 L HN 0.518 nan 8.230 nan 0.000 0.431 298 D N -0.922 119.378 120.400 -0.166 0.000 2.117 298 D HA -0.197 4.456 4.640 0.022 0.000 0.197 298 D C 2.099 178.350 176.300 -0.080 0.000 0.987 298 D CA 1.405 55.346 54.000 -0.098 0.000 0.829 298 D CB -0.044 40.711 40.800 -0.074 0.000 0.961 298 D HN 0.448 nan 8.370 nan 0.000 0.460 299 A N 0.178 122.949 122.820 -0.082 0.000 1.877 299 A HA -0.099 4.234 4.320 0.022 0.000 0.216 299 A C 2.406 179.961 177.584 -0.047 0.000 1.186 299 A CA 1.227 53.233 52.037 -0.051 0.000 0.620 299 A CB -0.951 18.028 19.000 -0.034 0.000 0.822 299 A HN 0.382 nan 8.150 nan 0.000 0.443 300 L N -0.225 120.958 121.223 -0.068 0.000 2.083 300 L HA -0.180 4.173 4.340 0.022 0.000 0.209 300 L C 1.649 178.491 176.870 -0.047 0.000 1.083 300 L CA 1.097 55.907 54.840 -0.050 0.000 0.752 300 L CB -0.551 41.459 42.059 -0.081 0.000 0.899 300 L HN 0.355 nan 8.230 nan 0.000 0.433 301 N N 0.192 118.855 118.700 -0.062 0.000 2.461 301 N HA 0.006 4.759 4.740 0.022 0.000 0.188 301 N C 1.268 176.757 175.510 -0.035 0.000 1.134 301 N CA 0.985 54.007 53.050 -0.047 0.000 0.878 301 N CB 0.468 38.923 38.487 -0.053 0.000 0.972 301 N HN 0.411 nan 8.380 nan 0.000 0.456 302 G N -0.446 108.333 108.800 -0.034 0.000 2.147 302 G HA2 -0.075 3.899 3.960 0.022 0.000 0.244 302 G HA3 -0.075 3.899 3.960 0.022 0.000 0.244 302 G C 0.397 175.282 174.900 -0.026 0.000 1.005 302 G CA 0.481 45.565 45.100 -0.027 0.000 0.713 302 G HN 0.778 nan 8.290 nan 0.000 0.515 303 G N 0.000 108.782 108.800 -0.031 0.000 5.446 303 G HA2 0.000 3.973 3.960 0.022 0.000 0.244 303 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 303 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 303 G HN 0.000 nan 8.290 nan 0.000 0.925