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 1axg_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGAGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.589 174.600 -0.019 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 T N 0.577 115.114 114.554 -0.029 0.000 2.881 2 T HA 0.186 4.556 4.350 0.034 0.000 0.270 2 T C 0.938 175.595 174.700 -0.072 0.000 1.068 2 T CA 0.947 63.004 62.100 -0.072 0.000 1.131 2 T CB -0.710 68.079 68.868 -0.132 0.000 0.871 2 T HN 1.031 nan 8.240 nan 0.000 0.479 3 A N 1.126 123.920 122.820 -0.043 0.000 2.546 3 A HA 0.477 4.817 4.320 0.034 0.000 0.243 3 A C 1.762 179.324 177.584 -0.036 0.000 1.063 3 A CA 0.303 52.318 52.037 -0.036 0.000 0.757 3 A CB -1.076 17.912 19.000 -0.019 0.000 0.991 3 A HN 1.446 nan 8.150 nan 0.000 0.503 4 G N 1.287 110.064 108.800 -0.039 0.000 2.199 4 G HA2 -0.228 3.753 3.960 0.034 0.000 0.254 4 G HA3 -0.228 3.753 3.960 0.034 0.000 0.254 4 G C 0.253 175.131 174.900 -0.037 0.000 0.982 4 G CA 0.861 45.941 45.100 -0.035 0.000 0.632 4 G HN 0.938 nan 8.290 nan 0.000 0.529 5 K N -0.052 120.320 120.400 -0.047 0.000 2.385 5 K HA 0.619 4.960 4.320 0.034 0.000 0.248 5 K C 0.384 176.948 176.600 -0.059 0.000 0.955 5 K CA -0.850 55.410 56.287 -0.045 0.000 0.816 5 K CB 2.446 34.923 32.500 -0.039 0.000 1.250 5 K HN 0.029 nan 8.250 nan 0.000 0.434 6 V N 4.307 124.196 119.914 -0.043 0.000 2.557 6 V HA -0.010 4.131 4.120 0.034 0.000 0.301 6 V C 0.297 176.353 176.094 -0.063 0.000 1.026 6 V CA 0.526 62.802 62.300 -0.040 0.000 1.137 6 V CB 0.015 31.832 31.823 -0.010 0.000 0.917 6 V HN 0.539 nan 8.190 nan 0.000 0.484 7 I N 6.124 126.635 120.570 -0.098 0.000 2.312 7 I HA 0.324 4.514 4.170 0.034 0.000 0.290 7 I C 0.395 176.481 176.117 -0.051 0.000 1.008 7 I CA -0.438 60.767 61.300 -0.159 0.000 1.226 7 I CB 0.895 38.631 38.000 -0.440 0.000 1.371 7 I HN 0.544 nan 8.210 nan 0.000 0.468 8 K N 6.027 126.424 120.400 -0.006 0.000 2.276 8 K HA 0.529 4.870 4.320 0.034 0.000 0.283 8 K C -0.493 176.167 176.600 0.099 0.000 1.044 8 K CA -0.303 56.020 56.287 0.059 0.000 0.944 8 K CB 1.177 33.711 32.500 0.057 0.000 1.012 8 K HN 0.812 nan 8.250 nan 0.000 0.472 9 C N -0.113 119.277 119.300 0.150 0.000 3.320 9 C HA 0.462 4.942 4.460 0.034 0.000 0.335 9 C C -1.363 173.752 174.990 0.207 0.000 1.430 9 C CA -1.372 57.771 59.018 0.209 0.000 1.271 9 C CB 0.947 28.878 27.740 0.319 0.000 1.609 9 C HN 0.711 nan 8.230 nan 0.000 0.457 10 K N 1.101 121.654 120.400 0.254 0.000 2.172 10 K HA 0.728 5.068 4.320 0.034 0.000 0.276 10 K C -0.161 176.697 176.600 0.431 0.000 1.013 10 K CA 0.216 56.674 56.287 0.285 0.000 0.913 10 K CB 1.734 34.399 32.500 0.275 0.000 1.055 10 K HN 1.052 nan 8.250 nan 0.000 0.461 11 A N 1.168 124.194 122.820 0.343 0.000 2.556 11 A HA 0.684 5.025 4.320 0.034 0.000 0.294 11 A C -1.374 176.372 177.584 0.270 0.000 1.091 11 A CA -0.817 51.459 52.037 0.398 0.000 0.704 11 A CB 1.716 20.774 19.000 0.096 0.000 1.300 11 A HN 0.669 nan 8.150 nan 0.000 0.406 12 A N 1.271 124.293 122.820 0.336 0.000 2.650 12 A HA 0.552 4.893 4.320 0.034 0.000 0.320 12 A C -0.236 177.467 177.584 0.197 0.000 1.466 12 A CA -0.258 51.857 52.037 0.130 0.000 1.099 12 A CB -0.750 18.197 19.000 -0.090 0.000 1.136 12 A HN 1.076 nan 8.150 nan 0.000 0.532 13 V N 3.255 123.208 119.914 0.065 0.000 2.530 13 V HA 0.202 4.342 4.120 0.034 0.000 0.282 13 V C 0.051 176.014 176.094 -0.220 0.000 1.048 13 V CA -0.360 61.830 62.300 -0.184 0.000 0.997 13 V CB 1.124 32.661 31.823 -0.477 0.000 0.987 13 V HN 0.723 nan 8.190 nan 0.000 0.477 14 L N 5.198 126.263 121.223 -0.263 0.000 2.262 14 L HA 0.441 4.801 4.340 0.034 0.000 0.288 14 L C -0.066 176.592 176.870 -0.353 0.000 1.035 14 L CA 0.208 54.868 54.840 -0.300 0.000 0.820 14 L CB 0.875 42.748 42.059 -0.309 0.000 1.204 14 L HN 0.716 nan 8.230 nan 0.000 0.424 15 W N 2.052 123.303 121.300 -0.081 0.000 2.560 15 W HA 0.198 4.878 4.660 0.034 0.000 0.303 15 W C 0.725 177.203 176.519 -0.069 0.000 1.151 15 W CA 0.168 57.484 57.345 -0.049 0.000 1.426 15 W CB 0.150 29.588 29.460 -0.037 0.000 1.135 15 W HN 0.385 nan 8.180 nan 0.000 0.522 16 E N 0.292 120.573 120.200 0.135 0.000 2.264 16 E HA 0.176 4.546 4.350 0.034 0.000 0.260 16 E C -0.779 175.784 176.600 -0.060 0.000 0.961 16 E CA -0.833 55.586 56.400 0.032 0.000 0.834 16 E CB 1.688 31.406 29.700 0.029 0.000 1.230 16 E HN -0.124 nan 8.360 nan 0.000 0.412 17 E N 1.077 121.242 120.200 -0.059 0.000 2.366 17 E HA 0.009 4.379 4.350 0.034 0.000 0.266 17 E C -0.685 175.859 176.600 -0.093 0.000 1.051 17 E CA -0.062 56.286 56.400 -0.087 0.000 0.884 17 E CB 0.370 30.037 29.700 -0.054 0.000 1.006 17 E HN 0.440 nan 8.360 nan 0.000 0.417 18 K N 1.161 121.489 120.400 -0.120 0.000 3.088 18 K HA -0.165 4.176 4.320 0.034 0.000 0.273 18 K C -0.693 175.837 176.600 -0.118 0.000 1.111 18 K CA 0.753 56.976 56.287 -0.107 0.000 0.803 18 K CB -0.741 31.723 32.500 -0.060 0.000 1.226 18 K HN 0.399 nan 8.250 nan 0.000 0.485 19 K N -0.044 120.255 120.400 -0.169 0.000 2.328 19 K HA 0.454 4.794 4.320 0.034 0.000 0.246 19 K C -2.584 173.866 176.600 -0.249 0.000 0.955 19 K CA -2.279 53.919 56.287 -0.148 0.000 0.817 19 K CB 1.535 33.984 32.500 -0.086 0.000 1.208 19 K HN -0.251 nan 8.250 nan 0.000 0.432 20 P HA 0.114 nan 4.420 nan 0.000 0.270 20 P C -0.464 176.708 177.300 -0.214 0.000 1.223 20 P CA -0.055 62.936 63.100 -0.180 0.000 0.785 20 P CB 0.260 31.925 31.700 -0.058 0.000 0.923 21 F N -0.072 119.789 119.950 -0.149 0.000 2.471 21 F HA 0.206 4.753 4.527 0.033 0.000 0.353 21 F C 1.393 177.158 175.800 -0.059 0.000 1.113 21 F CA 0.497 58.418 58.000 -0.130 0.000 1.262 21 F CB 0.466 39.339 39.000 -0.211 0.000 1.146 21 F HN 0.081 nan 8.300 nan 0.000 0.578 22 S N 4.614 120.429 115.700 0.192 0.000 2.461 22 S HA 0.442 4.932 4.470 0.034 0.000 0.322 22 S C -0.439 174.240 174.600 0.133 0.000 1.063 22 S CA -0.871 57.441 58.200 0.186 0.000 1.120 22 S CB -0.291 63.131 63.200 0.370 0.000 0.968 22 S HN 0.350 nan 8.310 nan 0.000 0.467 23 I N 5.227 125.816 120.570 0.030 0.000 2.494 23 I HA 0.277 4.467 4.170 0.034 0.000 0.289 23 I C 0.728 176.880 176.117 0.058 0.000 1.106 23 I CA 0.623 61.906 61.300 -0.029 0.000 1.369 23 I CB -0.656 37.251 38.000 -0.155 0.000 1.410 23 I HN 0.721 nan 8.210 nan 0.000 0.523 24 E N 4.028 124.293 120.200 0.109 0.000 2.446 24 E HA 0.358 4.729 4.350 0.034 0.000 0.269 24 E C -0.883 175.800 176.600 0.138 0.000 0.977 24 E CA -0.914 55.567 56.400 0.136 0.000 0.854 24 E CB 1.965 31.790 29.700 0.207 0.000 1.545 24 E HN 0.486 nan 8.360 nan 0.000 0.448 25 E N 1.701 121.981 120.200 0.134 0.000 2.146 25 E HA 0.335 4.706 4.350 0.034 0.000 0.282 25 E C -0.947 175.735 176.600 0.136 0.000 0.989 25 E CA -0.541 55.937 56.400 0.130 0.000 0.799 25 E CB 1.077 30.841 29.700 0.108 0.000 1.088 25 E HN 0.336 nan 8.360 nan 0.000 0.397 26 V N 1.101 121.095 119.914 0.134 0.000 2.919 26 V HA 0.534 4.674 4.120 0.034 0.000 0.316 26 V C -0.513 175.667 176.094 0.143 0.000 1.077 26 V CA -1.000 61.381 62.300 0.135 0.000 0.977 26 V CB 1.744 33.625 31.823 0.096 0.000 1.039 26 V HN 0.659 nan 8.190 nan 0.000 0.441 27 E N 1.415 121.706 120.200 0.152 0.000 2.081 27 E HA 0.501 4.872 4.350 0.034 0.000 0.276 27 E C -1.213 175.486 176.600 0.165 0.000 0.950 27 E CA -0.585 55.890 56.400 0.125 0.000 0.776 27 E CB 1.969 31.727 29.700 0.096 0.000 1.094 27 E HN 0.574 nan 8.360 nan 0.000 0.402 28 V N 3.288 123.290 119.914 0.147 0.000 2.320 28 V HA 0.274 4.414 4.120 0.034 0.000 0.265 28 V C 0.551 176.658 176.094 0.022 0.000 1.048 28 V CA -0.592 61.798 62.300 0.150 0.000 0.865 28 V CB 0.582 32.526 31.823 0.201 0.000 1.043 28 V HN 0.754 nan 8.190 nan 0.000 0.474 29 A N 9.038 131.851 122.820 -0.011 0.000 2.448 29 A HA 0.539 4.879 4.320 0.034 0.000 0.239 29 A C -1.830 175.724 177.584 -0.050 0.000 1.080 29 A CA -0.885 51.133 52.037 -0.032 0.000 0.779 29 A CB -0.153 18.826 19.000 -0.036 0.000 1.026 29 A HN 0.638 nan 8.150 nan 0.000 0.499 30 P HA 0.210 nan 4.420 nan 0.000 0.272 30 P C -2.720 174.553 177.300 -0.045 0.000 1.240 30 P CA -1.197 61.874 63.100 -0.048 0.000 0.791 30 P CB -0.280 31.394 31.700 -0.044 0.000 0.978 31 P HA 0.194 nan 4.420 nan 0.000 0.276 31 P C -0.038 177.237 177.300 -0.041 0.000 1.235 31 P CA 0.142 63.220 63.100 -0.037 0.000 0.772 31 P CB 1.085 32.769 31.700 -0.026 0.000 0.871 32 K N 1.721 122.097 120.400 -0.040 0.000 2.761 32 K HA 0.493 4.833 4.320 0.034 0.000 0.286 32 K C 0.527 177.099 176.600 -0.046 0.000 1.019 32 K CA -0.726 55.538 56.287 -0.039 0.000 1.070 32 K CB 0.101 32.581 32.500 -0.032 0.000 1.387 32 K HN 0.475 nan 8.250 nan 0.000 0.509 33 A N 1.708 124.504 122.820 -0.039 0.000 2.522 33 A HA 0.014 4.354 4.320 0.034 0.000 0.256 33 A C -0.299 177.291 177.584 0.009 0.000 1.086 33 A CA 0.360 52.349 52.037 -0.079 0.000 0.763 33 A CB -0.659 18.341 19.000 0.000 0.000 1.024 33 A HN 0.851 nan 8.150 nan 0.000 0.502 34 H N 0.156 119.209 119.070 -0.029 0.000 2.903 34 H HA -0.122 4.454 4.556 0.034 0.000 0.285 34 H C -0.139 175.169 175.328 -0.033 0.000 1.231 34 H CA 1.484 57.514 56.048 -0.030 0.000 1.135 34 H CB -1.522 28.221 29.762 -0.032 0.000 1.328 34 H HN 0.902 nan 8.280 nan 0.000 0.388 35 E N 0.002 120.218 120.200 0.027 0.000 2.299 35 E HA 0.669 5.040 4.350 0.034 0.000 0.265 35 E C -0.311 176.288 176.600 -0.002 0.000 0.911 35 E CA -1.024 55.381 56.400 0.009 0.000 0.789 35 E CB 2.998 32.691 29.700 -0.012 0.000 1.246 35 E HN -0.022 nan 8.360 nan 0.000 0.427 36 V N 1.930 121.847 119.914 0.004 0.000 2.531 36 V HA 0.373 4.513 4.120 0.034 0.000 0.301 36 V C -0.497 175.608 176.094 0.018 0.000 1.034 36 V CA -0.753 61.552 62.300 0.007 0.000 0.865 36 V CB 1.708 33.536 31.823 0.009 0.000 0.995 36 V HN 0.534 nan 8.190 nan 0.000 0.424 37 R N 4.542 125.058 120.500 0.026 0.000 2.265 37 R HA 0.713 5.073 4.340 0.034 0.000 0.319 37 R C -1.091 175.257 176.300 0.080 0.000 1.006 37 R CA -0.290 55.845 56.100 0.058 0.000 0.880 37 R CB 0.773 31.106 30.300 0.055 0.000 1.077 37 R HN 0.711 nan 8.270 nan 0.000 0.454 38 I N 3.487 124.102 120.570 0.076 0.000 2.474 38 I HA 0.299 4.490 4.170 0.034 0.000 0.294 38 I C -0.177 175.905 176.117 -0.059 0.000 1.005 38 I CA -0.917 60.392 61.300 0.014 0.000 1.113 38 I CB 2.026 40.007 38.000 -0.032 0.000 1.289 38 I HN 0.437 nan 8.210 nan 0.000 0.436 39 K N 6.627 126.924 120.400 -0.173 0.000 2.285 39 K HA 0.367 4.707 4.320 0.034 0.000 0.286 39 K C -0.526 175.793 176.600 -0.469 0.000 1.072 39 K CA -0.649 55.320 56.287 -0.531 0.000 0.913 39 K CB 0.682 32.913 32.500 -0.449 0.000 1.067 39 K HN 0.500 nan 8.250 nan 0.000 0.479 40 M N 4.143 123.334 119.600 -0.681 0.000 2.228 40 M HA 0.021 4.521 4.480 0.034 0.000 0.351 40 M C 0.752 176.643 176.300 -0.682 0.000 1.233 40 M CA 0.141 54.939 55.300 -0.837 0.000 1.129 40 M CB 1.298 32.955 32.600 -1.572 0.000 1.604 40 M HN 0.480 nan 8.290 nan 0.000 0.457 41 V N 1.668 121.391 119.914 -0.319 0.000 2.911 41 V HA 0.377 4.518 4.120 0.034 0.000 0.237 41 V C 0.405 176.638 176.094 0.231 0.000 1.156 41 V CA 0.626 62.910 62.300 -0.026 0.000 1.180 41 V CB 0.714 32.519 31.823 -0.029 0.000 0.932 41 V HN 0.902 nan 8.190 nan 0.000 0.483 42 A N -0.578 122.356 122.820 0.191 0.000 2.488 42 A HA 0.695 5.036 4.320 0.034 0.000 0.295 42 A C -0.689 177.056 177.584 0.269 0.000 1.045 42 A CA -0.144 52.052 52.037 0.265 0.000 0.703 42 A CB 1.888 20.958 19.000 0.116 0.000 1.271 42 A HN 0.050 nan 8.150 nan 0.000 0.400 43 T N 1.098 115.869 114.554 0.362 0.000 2.861 43 T HA 0.679 5.049 4.350 0.034 0.000 0.287 43 T C 0.329 175.128 174.700 0.165 0.000 1.003 43 T CA 0.340 62.617 62.100 0.295 0.000 0.977 43 T CB 1.135 70.314 68.868 0.519 0.000 0.996 43 T HN 1.462 nan 8.240 nan 0.000 0.448 44 G N 2.937 111.799 108.800 0.102 0.000 2.437 44 G HA2 0.644 4.624 3.960 0.034 0.000 0.319 44 G HA3 0.644 4.624 3.960 0.034 0.000 0.319 44 G C -0.524 174.395 174.900 0.032 0.000 1.158 44 G CA -0.730 44.389 45.100 0.032 0.000 0.899 44 G HN 0.827 nan 8.290 nan 0.000 0.502 45 I N 1.080 121.608 120.570 -0.070 0.000 2.307 45 I HA 0.187 4.377 4.170 0.034 0.000 0.287 45 I C 0.239 176.282 176.117 -0.123 0.000 1.054 45 I CA -0.453 60.748 61.300 -0.165 0.000 1.218 45 I CB 0.927 38.619 38.000 -0.513 0.000 1.398 45 I HN 0.331 nan 8.210 nan 0.000 0.475 46 C N 5.906 125.180 119.300 -0.042 0.000 2.405 46 C HA 0.314 4.795 4.460 0.034 0.000 0.365 46 C C 2.058 177.074 174.990 0.043 0.000 1.233 46 C CA -0.510 58.504 59.018 -0.007 0.000 2.230 46 C CB 1.147 28.868 27.740 -0.031 0.000 2.443 46 C HN 0.931 nan 8.230 nan 0.000 0.556 47 R N 2.167 122.661 120.500 -0.010 0.000 2.193 47 R HA -0.048 4.313 4.340 0.034 0.000 0.229 47 R C 2.043 178.151 176.300 -0.320 0.000 1.110 47 R CA 2.217 58.242 56.100 -0.126 0.000 0.988 47 R CB -0.464 29.738 30.300 -0.163 0.000 0.871 47 R HN 0.842 nan 8.270 nan 0.000 0.458 48 S N 0.698 116.352 115.700 -0.076 0.000 2.402 48 S HA -0.097 4.394 4.470 0.034 0.000 0.229 48 S C 1.118 175.848 174.600 0.217 0.000 1.021 48 S CA 1.278 59.530 58.200 0.087 0.000 0.974 48 S CB -0.235 63.099 63.200 0.223 0.000 0.800 48 S HN 0.421 nan 8.310 nan 0.000 0.484 49 D N 1.479 122.059 120.400 0.300 0.000 2.117 49 D HA -0.120 4.540 4.640 0.034 0.000 0.197 49 D C 1.673 178.155 176.300 0.303 0.000 0.987 49 D CA 1.252 55.420 54.000 0.281 0.000 0.829 49 D CB -0.520 40.618 40.800 0.562 0.000 0.961 49 D HN 0.389 nan 8.370 nan 0.000 0.460 50 D N -0.193 120.442 120.400 0.392 0.000 2.178 50 D HA -0.179 4.481 4.640 0.034 0.000 0.201 50 D C 1.794 178.200 176.300 0.176 0.000 0.980 50 D CA 0.981 55.160 54.000 0.299 0.000 0.842 50 D CB 0.043 41.037 40.800 0.324 0.000 0.948 50 D HN 0.124 nan 8.370 nan 0.000 0.472 51 H N -0.606 118.544 119.070 0.134 0.000 2.422 51 H HA -0.047 4.532 4.556 0.038 0.000 0.298 51 H C 2.202 177.543 175.328 0.022 0.000 1.098 51 H CA 1.048 57.144 56.048 0.079 0.000 1.315 51 H CB -0.396 29.427 29.762 0.102 0.000 1.382 51 H HN 0.144 nan 8.280 nan 0.000 0.523 52 V N 0.024 119.995 119.914 0.096 0.000 2.548 52 V HA -0.148 3.993 4.120 0.034 0.000 0.249 52 V C 2.610 178.658 176.094 -0.076 0.000 1.055 52 V CA 0.959 63.237 62.300 -0.035 0.000 1.065 52 V CB -0.486 31.204 31.823 -0.222 0.000 0.681 52 V HN 0.189 nan 8.190 nan 0.000 0.462 53 V N 1.057 120.913 119.914 -0.098 0.000 2.307 53 V HA -0.196 3.944 4.120 0.034 0.000 0.245 53 V C 2.642 178.683 176.094 -0.088 0.000 1.045 53 V CA 2.252 64.442 62.300 -0.183 0.000 1.024 53 V CB -0.725 30.938 31.823 -0.268 0.000 0.651 53 V HN 0.744 nan 8.190 nan 0.000 0.449 54 S N 0.020 115.714 115.700 -0.009 0.000 2.406 54 S HA 0.119 4.609 4.470 0.034 0.000 0.228 54 S C 1.755 176.358 174.600 0.005 0.000 1.020 54 S CA 1.081 59.291 58.200 0.016 0.000 0.965 54 S CB 0.139 63.385 63.200 0.076 0.000 0.798 54 S HN 1.190 nan 8.310 nan 0.000 0.488 55 G N -0.065 108.740 108.800 0.008 0.000 2.184 55 G HA2 -0.240 3.741 3.960 0.034 0.000 0.206 55 G HA3 -0.240 3.741 3.960 0.034 0.000 0.206 55 G C 0.743 175.642 174.900 -0.003 0.000 0.995 55 G CA 0.405 45.504 45.100 -0.002 0.000 0.651 55 G HN 0.447 nan 8.290 nan 0.000 0.511 56 T N -0.268 114.283 114.554 -0.006 0.000 2.746 56 T HA 0.035 4.405 4.350 0.034 0.000 0.267 56 T C 0.887 175.543 174.700 -0.074 0.000 1.039 56 T CA 1.580 63.627 62.100 -0.090 0.000 1.142 56 T CB 0.073 68.784 68.868 -0.262 0.000 0.866 56 T HN 0.480 nan 8.240 nan 0.000 0.444 57 L N 2.491 123.723 121.223 0.015 0.000 2.301 57 L HA 0.470 4.831 4.340 0.034 0.000 0.278 57 L C -0.750 176.172 176.870 0.087 0.000 1.022 57 L CA -0.660 54.225 54.840 0.075 0.000 0.854 57 L CB 0.907 43.081 42.059 0.192 0.000 1.226 57 L HN -0.144 nan 8.230 nan 0.000 0.429 58 V N 4.405 124.355 119.914 0.060 0.000 2.508 58 V HA 0.460 4.601 4.120 0.034 0.000 0.281 58 V C 0.552 176.696 176.094 0.084 0.000 1.041 58 V CA 0.206 62.536 62.300 0.051 0.000 1.016 58 V CB 1.004 32.843 31.823 0.027 0.000 0.984 58 V HN 0.878 nan 8.190 nan 0.000 0.478 59 T N 6.007 120.607 114.554 0.077 0.000 2.889 59 T HA 0.464 4.834 4.350 0.034 0.000 0.315 59 T C -2.915 171.799 174.700 0.022 0.000 1.291 59 T CA -1.172 60.992 62.100 0.106 0.000 1.028 59 T CB 2.132 71.149 68.868 0.248 0.000 1.235 59 T HN 0.413 nan 8.240 nan 0.000 0.491 60 P HA 0.331 nan 4.420 nan 0.000 0.267 60 P C -1.193 175.971 177.300 -0.225 0.000 1.209 60 P CA -0.423 62.542 63.100 -0.225 0.000 0.763 60 P CB 0.246 31.644 31.700 -0.504 0.000 0.816 61 L N 6.247 127.369 121.223 -0.168 0.000 2.331 61 L HA 0.542 4.902 4.340 0.034 0.000 0.275 61 L C -1.824 175.009 176.870 -0.063 0.000 1.022 61 L CA -2.389 52.393 54.840 -0.098 0.000 0.812 61 L CB 0.253 42.275 42.059 -0.060 0.000 1.257 61 L HN 0.322 nan 8.230 nan 0.000 0.435 62 P HA 0.250 nan 4.420 nan 0.000 0.272 62 P C -0.989 176.263 177.300 -0.080 0.000 1.223 62 P CA -0.126 62.890 63.100 -0.140 0.000 0.784 62 P CB 1.856 33.351 31.700 -0.341 0.000 0.923 63 V N 2.923 122.760 119.914 -0.128 0.000 3.048 63 V HA 0.368 4.509 4.120 0.034 0.000 0.303 63 V C -0.826 175.241 176.094 -0.045 0.000 1.214 63 V CA -0.987 61.313 62.300 0.000 0.000 0.984 63 V CB 2.316 34.184 31.823 0.075 0.000 1.054 63 V HN 0.377 nan 8.190 nan 0.000 0.430 64 I N 5.753 126.304 120.570 -0.031 0.000 2.310 64 I HA 0.533 4.723 4.170 0.034 0.000 0.287 64 I C 0.828 176.979 176.117 0.057 0.000 1.073 64 I CA -0.065 61.192 61.300 -0.072 0.000 1.216 64 I CB 1.198 38.927 38.000 -0.452 0.000 1.415 64 I HN 0.818 nan 8.210 nan 0.000 0.480 65 A N 4.901 127.772 122.820 0.084 0.000 2.260 65 A HA 0.823 5.164 4.320 0.034 0.000 0.278 65 A C 0.616 177.825 177.584 -0.625 0.000 1.269 65 A CA 0.324 52.273 52.037 -0.147 0.000 0.824 65 A CB 0.049 18.917 19.000 -0.220 0.000 1.238 65 A HN 0.956 nan 8.150 nan 0.000 0.507 66 G N -1.923 106.419 108.800 -0.762 0.000 2.911 66 G HA2 0.283 4.264 3.960 0.034 0.000 0.686 66 G HA3 0.283 4.264 3.960 0.034 0.000 0.686 66 G C -0.285 174.570 174.900 -0.075 0.000 1.136 66 G CA 0.379 44.806 45.100 -1.121 0.000 0.764 66 G HN 2.198 nan 8.290 nan 0.000 0.626 67 H N -0.214 118.807 119.070 -0.082 0.000 3.840 67 H HA 0.225 4.802 4.556 0.035 0.000 0.253 67 H C 0.480 175.868 175.328 0.100 0.000 1.059 67 H CA 0.484 56.549 56.048 0.027 0.000 1.141 67 H CB 0.557 30.295 29.762 -0.040 0.000 1.385 67 H HN 0.611 nan 8.280 nan 0.000 0.744 68 E N 1.908 121.885 120.200 -0.371 0.000 1.893 68 E HA 0.553 4.924 4.350 0.034 0.000 0.269 68 E C -0.692 175.909 176.600 0.002 0.000 1.129 68 E CA -0.144 56.184 56.400 -0.121 0.000 0.904 68 E CB 0.130 29.698 29.700 -0.220 0.000 1.077 68 E HN 0.523 nan 8.360 nan 0.000 0.407 69 A N 2.948 125.802 122.820 0.058 0.000 2.524 69 A HA 0.909 5.249 4.320 0.034 0.000 0.303 69 A C -1.590 176.018 177.584 0.039 0.000 1.195 69 A CA -0.190 51.880 52.037 0.055 0.000 0.651 69 A CB 1.397 20.426 19.000 0.047 0.000 1.323 69 A HN 0.608 nan 8.150 nan 0.000 0.479 70 A N -1.495 121.331 122.820 0.010 0.000 2.589 70 A HA 0.919 5.260 4.320 0.034 0.000 0.296 70 A C -0.168 177.384 177.584 -0.053 0.000 1.062 70 A CA 0.277 52.309 52.037 -0.008 0.000 0.686 70 A CB 1.088 20.091 19.000 0.005 0.000 1.282 70 A HN 2.599 nan 8.150 nan 0.000 0.404 71 G N -0.420 108.343 108.800 -0.062 0.000 2.650 71 G HA2 0.623 4.603 3.960 0.034 0.000 0.310 71 G HA3 0.623 4.603 3.960 0.034 0.000 0.310 71 G C -1.748 173.110 174.900 -0.070 0.000 1.270 71 G CA -0.432 44.606 45.100 -0.103 0.000 0.810 71 G HN 0.889 nan 8.290 nan 0.000 0.493 72 I N 0.606 121.127 120.570 -0.082 0.000 2.533 72 I HA 0.314 4.504 4.170 0.034 0.000 0.290 72 I C -0.179 175.919 176.117 -0.032 0.000 1.056 72 I CA -1.005 60.268 61.300 -0.046 0.000 1.057 72 I CB 2.422 40.399 38.000 -0.038 0.000 1.240 72 I HN 0.186 nan 8.210 nan 0.000 0.423 73 V N 6.066 125.975 119.914 -0.009 0.000 2.458 73 V HA -0.057 4.083 4.120 0.034 0.000 0.287 73 V C 1.396 177.510 176.094 0.033 0.000 1.009 73 V CA 0.456 62.763 62.300 0.011 0.000 1.091 73 V CB 0.500 32.329 31.823 0.009 0.000 0.960 73 V HN 0.879 nan 8.190 nan 0.000 0.476 74 E N 3.907 124.151 120.200 0.072 0.000 2.016 74 E HA -0.060 4.310 4.350 0.034 0.000 0.190 74 E C 0.778 177.413 176.600 0.058 0.000 0.985 74 E CA 1.364 57.831 56.400 0.112 0.000 0.802 74 E CB 0.476 30.325 29.700 0.247 0.000 0.762 74 E HN 0.831 nan 8.360 nan 0.000 0.448 75 S N -0.132 115.592 115.700 0.041 0.000 2.550 75 S HA 0.540 5.030 4.470 0.034 0.000 0.270 75 S C -0.227 174.375 174.600 0.004 0.000 1.145 75 S CA -0.976 57.232 58.200 0.013 0.000 0.852 75 S CB 1.242 64.442 63.200 -0.001 0.000 1.119 75 S HN 0.301 nan 8.310 nan 0.000 0.465 76 I N -0.254 120.311 120.570 -0.009 0.000 2.648 76 I HA 0.917 5.108 4.170 0.034 0.000 0.304 76 I C 0.502 176.597 176.117 -0.036 0.000 1.009 76 I CA -1.029 60.261 61.300 -0.018 0.000 1.114 76 I CB 1.305 39.293 38.000 -0.020 0.000 1.293 76 I HN 0.830 nan 8.210 nan 0.000 0.449 77 G N 2.490 111.262 108.800 -0.048 0.000 2.580 77 G HA2 0.214 4.194 3.960 0.034 0.000 0.278 77 G HA3 0.214 4.194 3.960 0.034 0.000 0.278 77 G C -0.683 174.146 174.900 -0.119 0.000 1.212 77 G CA -0.607 44.450 45.100 -0.072 0.000 0.939 77 G HN 0.876 nan 8.290 nan 0.000 0.513 78 E N -0.572 119.540 120.200 -0.146 0.000 2.366 78 E HA 0.371 4.742 4.350 0.034 0.000 0.266 78 E C 1.179 177.544 176.600 -0.392 0.000 1.015 78 E CA 0.864 57.149 56.400 -0.192 0.000 0.906 78 E CB 0.018 29.631 29.700 -0.145 0.000 0.979 78 E HN 0.982 nan 8.360 nan 0.000 0.443 79 G N 2.911 111.513 108.800 -0.329 0.000 2.176 79 G HA2 -0.242 3.738 3.960 0.034 0.000 0.232 79 G HA3 -0.242 3.738 3.960 0.034 0.000 0.232 79 G C 0.053 174.823 174.900 -0.217 0.000 0.986 79 G CA -0.006 44.832 45.100 -0.436 0.000 0.643 79 G HN 0.519 nan 8.290 nan 0.000 0.522 80 V N 2.449 122.278 119.914 -0.142 0.000 2.439 80 V HA 0.456 4.597 4.120 0.034 0.000 0.271 80 V C 1.612 177.704 176.094 -0.004 0.000 1.040 80 V CA 1.206 63.493 62.300 -0.021 0.000 1.002 80 V CB 0.947 32.754 31.823 -0.026 0.000 1.000 80 V HN 0.659 nan 8.190 nan 0.000 0.477 81 T N -0.602 113.967 114.554 0.026 0.000 2.969 81 T HA -0.058 4.312 4.350 0.034 0.000 0.250 81 T C 1.616 176.325 174.700 0.014 0.000 1.021 81 T CA 0.616 62.727 62.100 0.018 0.000 1.003 81 T CB 0.067 68.952 68.868 0.028 0.000 1.040 81 T HN 0.672 nan 8.240 nan 0.000 0.492 82 T N 1.227 115.791 114.554 0.018 0.000 3.014 82 T HA 0.273 4.643 4.350 0.034 0.000 0.263 82 T C 0.791 175.495 174.700 0.007 0.000 1.078 82 T CA 0.518 62.625 62.100 0.012 0.000 1.135 82 T CB -0.610 68.265 68.868 0.012 0.000 0.895 82 T HN 0.606 nan 8.240 nan 0.000 0.480 83 V N -1.713 118.205 119.914 0.006 0.000 3.040 83 V HA 0.877 5.018 4.120 0.034 0.000 0.312 83 V C -1.188 174.906 176.094 0.001 0.000 1.115 83 V CA -1.710 60.592 62.300 0.003 0.000 0.998 83 V CB 2.236 34.061 31.823 0.003 0.000 1.042 83 V HN 0.228 nan 8.190 nan 0.000 0.433 84 R N 1.616 122.116 120.500 0.001 0.000 2.867 84 R HA 0.689 5.049 4.340 0.034 0.000 0.268 84 R C -2.965 173.336 176.300 0.002 0.000 1.014 84 R CA -2.015 54.084 56.100 -0.001 0.000 0.946 84 R CB 2.233 32.532 30.300 -0.001 0.000 1.208 84 R HN 0.511 nan 8.270 nan 0.000 0.477 85 P HA 0.023 nan 4.420 nan 0.000 0.267 85 P C 0.332 177.637 177.300 0.007 0.000 1.200 85 P CA 0.957 64.062 63.100 0.008 0.000 0.772 85 P CB 0.581 32.286 31.700 0.009 0.000 0.855 86 G N 0.889 109.695 108.800 0.009 0.000 2.184 86 G HA2 -0.213 3.767 3.960 0.034 0.000 0.264 86 G HA3 -0.213 3.767 3.960 0.034 0.000 0.264 86 G C -0.037 174.864 174.900 0.001 0.000 0.975 86 G CA -0.136 44.967 45.100 0.006 0.000 0.642 86 G HN 0.512 nan 8.290 nan 0.000 0.536 87 D N 1.077 121.478 120.400 0.001 0.000 2.308 87 D HA 0.396 5.057 4.640 0.034 0.000 0.251 87 D C 0.712 177.009 176.300 -0.004 0.000 1.127 87 D CA 0.085 54.085 54.000 -0.000 0.000 0.876 87 D CB 0.703 41.504 40.800 0.001 0.000 1.176 87 D HN 0.283 nan 8.370 nan 0.000 0.446 88 K N 1.314 121.712 120.400 -0.003 0.000 2.339 88 K HA 0.340 4.681 4.320 0.034 0.000 0.286 88 K C -0.147 176.452 176.600 -0.003 0.000 1.050 88 K CA -0.481 55.803 56.287 -0.006 0.000 0.956 88 K CB 0.946 33.446 32.500 -0.000 0.000 0.990 88 K HN 0.257 nan 8.250 nan 0.000 0.475 89 V N 0.498 120.407 119.914 -0.008 0.000 3.078 89 V HA 0.620 4.761 4.120 0.034 0.000 0.311 89 V C -0.624 175.469 176.094 -0.002 0.000 1.138 89 V CA -1.115 61.183 62.300 -0.003 0.000 1.007 89 V CB 1.895 33.715 31.823 -0.006 0.000 1.045 89 V HN 0.603 nan 8.190 nan 0.000 0.432 90 I N 3.527 124.102 120.570 0.009 0.000 2.410 90 I HA 0.453 4.643 4.170 0.034 0.000 0.286 90 I C -2.547 173.579 176.117 0.015 0.000 1.009 90 I CA -2.081 59.233 61.300 0.022 0.000 1.111 90 I CB 2.914 40.943 38.000 0.049 0.000 1.262 90 I HN 0.531 nan 8.210 nan 0.000 0.443 91 P HA 0.148 nan 4.420 nan 0.000 0.271 91 P C -0.973 176.341 177.300 0.023 0.000 1.226 91 P CA -0.065 63.049 63.100 0.024 0.000 0.765 91 P CB 0.691 32.419 31.700 0.046 0.000 0.835 92 L N 5.256 126.446 121.223 -0.056 0.000 2.255 92 L HA 0.297 4.658 4.340 0.034 0.000 0.289 92 L C 1.804 178.574 176.870 -0.167 0.000 1.046 92 L CA -0.784 53.934 54.840 -0.204 0.000 0.816 92 L CB 0.006 41.883 42.059 -0.304 0.000 1.197 92 L HN 0.352 nan 8.230 nan 0.000 0.427 93 F N 0.118 119.995 119.950 -0.121 0.000 2.408 93 F HA 0.019 4.565 4.527 0.032 0.000 0.300 93 F C 0.753 176.475 175.800 -0.131 0.000 1.090 93 F CA 0.059 57.994 58.000 -0.108 0.000 1.427 93 F CB -0.440 38.513 39.000 -0.079 0.000 1.070 93 F HN 0.290 nan 8.300 nan 0.000 0.549 94 T N 4.476 118.614 114.554 -0.693 0.000 2.809 94 T HA 0.330 4.701 4.350 0.034 0.000 0.296 94 T C -2.473 172.015 174.700 -0.355 0.000 1.015 94 T CA -1.478 60.349 62.100 -0.454 0.000 0.954 94 T CB 1.884 70.436 68.868 -0.526 0.000 0.950 94 T HN -0.044 nan 8.240 nan 0.000 0.450 95 P HA 0.223 nan 4.420 nan 0.000 0.277 95 P C -0.924 176.290 177.300 -0.143 0.000 1.271 95 P CA -0.597 62.401 63.100 -0.170 0.000 0.795 95 P CB 1.040 32.659 31.700 -0.135 0.000 1.101 96 Q N 0.322 120.057 119.800 -0.108 0.000 3.255 96 Q HA 0.228 4.588 4.340 0.034 0.000 0.231 96 Q C 0.831 176.795 176.000 -0.061 0.000 0.935 96 Q CA -0.465 55.294 55.803 -0.073 0.000 0.714 96 Q CB -0.105 28.601 28.738 -0.053 0.000 1.345 96 Q HN 0.583 nan 8.270 nan 0.000 0.463 97 C N 0.271 119.530 119.300 -0.068 0.000 2.422 97 C HA 0.217 4.698 4.460 0.034 0.000 0.279 97 C C 1.812 176.773 174.990 -0.048 0.000 1.305 97 C CA 0.915 59.894 59.018 -0.065 0.000 1.757 97 C CB -1.157 26.538 27.740 -0.075 0.000 1.962 97 C HN 1.027 nan 8.230 nan 0.000 0.499 98 G N 0.692 109.471 108.800 -0.035 0.000 2.245 98 G HA2 -0.324 3.657 3.960 0.034 0.000 0.264 98 G HA3 -0.324 3.657 3.960 0.034 0.000 0.264 98 G C 0.867 175.755 174.900 -0.020 0.000 0.985 98 G CA 0.800 45.888 45.100 -0.020 0.000 0.625 98 G HN 0.656 nan 8.290 nan 0.000 0.536 99 K N 0.004 120.385 120.400 -0.032 0.000 2.367 99 K HA 0.292 4.633 4.320 0.034 0.000 0.194 99 K C 1.380 177.963 176.600 -0.028 0.000 1.027 99 K CA 0.564 56.832 56.287 -0.031 0.000 1.075 99 K CB 0.402 32.876 32.500 -0.044 0.000 0.845 99 K HN 0.706 nan 8.250 nan 0.000 0.529 100 C N 0.402 119.684 119.300 -0.030 0.000 2.358 100 C HA 0.381 4.862 4.460 0.034 0.000 0.354 100 C C 1.938 176.923 174.990 -0.009 0.000 1.183 100 C CA -1.213 57.788 59.018 -0.029 0.000 2.150 100 C CB 1.493 29.203 27.740 -0.049 0.000 2.361 100 C HN 0.519 nan 8.230 nan 0.000 0.535 101 R N 1.307 121.802 120.500 -0.008 0.000 2.133 101 R HA -0.113 4.247 4.340 0.034 0.000 0.247 101 R C 1.293 177.612 176.300 0.033 0.000 1.151 101 R CA 2.182 58.288 56.100 0.010 0.000 0.971 101 R CB -1.116 29.180 30.300 -0.008 0.000 0.866 101 R HN 0.629 nan 8.270 nan 0.000 0.447 102 V N 0.993 120.914 119.914 0.012 0.000 2.427 102 V HA -0.229 3.911 4.120 0.034 0.000 0.248 102 V C 2.590 178.731 176.094 0.078 0.000 1.051 102 V CA 1.607 63.930 62.300 0.038 0.000 1.048 102 V CB -0.428 31.403 31.823 0.014 0.000 0.666 102 V HN 0.538 nan 8.190 nan 0.000 0.456 103 C N -0.112 119.212 119.300 0.040 0.000 2.446 103 C HA -0.034 4.446 4.460 0.034 0.000 0.279 103 C C 2.513 177.534 174.990 0.051 0.000 1.366 103 C CA 0.395 59.435 59.018 0.038 0.000 1.763 103 C CB -0.943 26.799 27.740 0.004 0.000 1.929 103 C HN 0.516 nan 8.230 nan 0.000 0.509 104 K N -0.295 120.140 120.400 0.058 0.000 2.400 104 K HA 0.014 4.355 4.320 0.034 0.000 0.194 104 K C 0.778 177.428 176.600 0.083 0.000 1.033 104 K CA 0.121 56.441 56.287 0.054 0.000 1.021 104 K CB -0.138 32.387 32.500 0.041 0.000 0.808 104 K HN 0.661 nan 8.250 nan 0.000 0.505 105 H N 2.919 121.997 119.070 0.014 0.000 2.732 105 H HA 0.033 4.610 4.556 0.035 0.000 0.351 105 H C -1.713 173.630 175.328 0.025 0.000 1.090 105 H CA -1.305 54.754 56.048 0.018 0.000 1.431 105 H CB 1.529 31.304 29.762 0.021 0.000 1.447 105 H HN -0.111 nan 8.280 nan 0.000 0.582 106 P HA -0.015 nan 4.420 nan 0.000 0.236 106 P C 0.245 177.477 177.300 -0.113 0.000 1.177 106 P CA 0.897 63.882 63.100 -0.192 0.000 0.773 106 P CB 0.479 32.055 31.700 -0.206 0.000 0.878 107 E N -0.415 119.723 120.200 -0.105 0.000 2.364 107 E HA 0.161 4.531 4.350 0.034 0.000 0.203 107 E C 1.312 178.030 176.600 0.196 0.000 0.888 107 E CA -0.144 56.312 56.400 0.094 0.000 0.989 107 E CB -0.003 29.772 29.700 0.124 0.000 0.985 107 E HN 0.130 nan 8.360 nan 0.000 0.499 108 G N 1.671 110.676 108.800 0.341 0.000 2.467 108 G HA2 0.042 4.022 3.960 0.034 0.000 0.257 108 G HA3 0.042 4.022 3.960 0.034 0.000 0.257 108 G C 0.406 175.400 174.900 0.157 0.000 1.227 108 G CA -0.193 45.028 45.100 0.202 0.000 0.835 108 G HN 0.198 nan 8.290 nan 0.000 0.556 109 N N 0.425 119.216 118.700 0.151 0.000 2.266 109 N HA 0.004 4.764 4.740 0.034 0.000 0.217 109 N C 0.126 175.745 175.510 0.181 0.000 1.211 109 N CA -0.393 52.748 53.050 0.152 0.000 0.881 109 N CB 0.263 38.851 38.487 0.168 0.000 1.153 109 N HN 0.299 nan 8.380 nan 0.000 0.489 110 F N 3.523 123.475 119.950 0.003 0.000 2.531 110 F HA 0.163 4.711 4.527 0.035 0.000 0.340 110 F C 0.406 176.189 175.800 -0.029 0.000 1.247 110 F CA -1.297 56.692 58.000 -0.019 0.000 1.027 110 F CB -0.761 38.231 39.000 -0.013 0.000 1.241 110 F HN 0.105 nan 8.300 nan 0.000 0.622 111 C N 7.268 126.493 119.300 -0.126 0.000 2.629 111 C HA 0.130 4.610 4.460 0.034 0.000 0.410 111 C C 2.021 176.801 174.990 -0.351 0.000 1.339 111 C CA -0.671 58.234 59.018 -0.189 0.000 1.810 111 C CB -1.027 26.628 27.740 -0.142 0.000 2.549 111 C HN 0.928 nan 8.230 nan 0.000 0.589 112 L N 4.318 125.383 121.223 -0.265 0.000 2.263 112 L HA -0.127 4.233 4.340 0.034 0.000 0.216 112 L C 2.191 178.918 176.870 -0.240 0.000 1.111 112 L CA 1.234 55.914 54.840 -0.266 0.000 0.773 112 L CB -0.404 41.561 42.059 -0.156 0.000 0.906 112 L HN 0.685 nan 8.230 nan 0.000 0.439 113 K N 0.881 121.157 120.400 -0.205 0.000 2.551 113 K HA 0.007 4.347 4.320 0.034 0.000 0.192 113 K C 0.218 176.708 176.600 -0.184 0.000 1.027 113 K CA -0.023 56.166 56.287 -0.165 0.000 1.059 113 K CB -0.996 31.425 32.500 -0.132 0.000 0.831 113 K HN 0.565 nan 8.250 nan 0.000 0.508 114 N N 0.398 118.934 118.700 -0.273 0.000 2.508 114 N HA -0.052 4.709 4.740 0.034 0.000 0.264 114 N C -0.266 175.143 175.510 -0.168 0.000 1.216 114 N CA -0.182 52.714 53.050 -0.257 0.000 0.943 114 N CB 0.762 38.963 38.487 -0.477 0.000 1.113 114 N HN -0.209 nan 8.380 nan 0.000 0.447 115 D N 1.117 121.462 120.400 -0.092 0.000 2.894 115 D HA 0.131 4.791 4.640 0.034 0.000 0.273 115 D C 0.058 176.351 176.300 -0.011 0.000 1.328 115 D CA -0.345 53.627 54.000 -0.047 0.000 0.845 115 D CB -0.013 40.767 40.800 -0.034 0.000 1.072 115 D HN 0.590 nan 8.370 nan 0.000 0.484 116 L N -0.744 120.495 121.223 0.027 0.000 2.435 116 L HA 0.270 4.631 4.340 0.034 0.000 0.195 116 L C 1.882 178.832 176.870 0.134 0.000 1.072 116 L CA 0.970 55.874 54.840 0.107 0.000 0.833 116 L CB -0.523 41.688 42.059 0.254 0.000 1.081 116 L HN -0.048 nan 8.230 nan 0.000 0.485 117 S N -0.115 115.686 115.700 0.168 0.000 2.359 117 S HA -0.123 4.367 4.470 0.034 0.000 0.224 117 S C 1.232 175.874 174.600 0.071 0.000 1.035 117 S CA 1.944 60.231 58.200 0.145 0.000 1.018 117 S CB -0.298 62.985 63.200 0.139 0.000 0.876 117 S HN 0.419 nan 8.310 nan 0.000 0.448 118 M N 1.537 121.161 119.600 0.040 0.000 2.126 118 M HA 0.327 4.828 4.480 0.034 0.000 0.217 118 M C -3.039 173.279 176.300 0.030 0.000 0.873 118 M CA -2.226 53.091 55.300 0.029 0.000 0.707 118 M CB 1.428 34.035 32.600 0.012 0.000 1.515 118 M HN -0.133 nan 8.290 nan 0.000 0.369 119 P HA 0.070 nan 4.420 nan 0.000 0.264 119 P C -0.388 176.955 177.300 0.072 0.000 1.183 119 P CA 0.327 63.467 63.100 0.065 0.000 0.763 119 P CB 0.656 32.413 31.700 0.095 0.000 0.807 120 R N 2.016 122.571 120.500 0.091 0.000 2.412 120 R HA 0.260 4.620 4.340 0.034 0.000 0.212 120 R C 1.065 177.522 176.300 0.261 0.000 0.878 120 R CA 0.373 56.547 56.100 0.122 0.000 1.022 120 R CB 0.128 30.468 30.300 0.068 0.000 1.265 120 R HN 0.709 nan 8.270 nan 0.000 0.620 121 G N 2.419 111.366 108.800 0.245 0.000 2.225 121 G HA2 -0.282 3.698 3.960 0.034 0.000 0.264 121 G HA3 -0.282 3.698 3.960 0.034 0.000 0.264 121 G C 0.125 175.141 174.900 0.194 0.000 1.060 121 G CA 0.688 46.018 45.100 0.384 0.000 0.833 121 G HN 0.468 nan 8.290 nan 0.000 0.498 122 T N -3.840 110.704 114.554 -0.017 0.000 2.693 122 T HA 0.839 5.210 4.350 0.034 0.000 0.278 122 T C 0.699 175.169 174.700 -0.383 0.000 0.994 122 T CA -1.009 60.937 62.100 -0.258 0.000 1.033 122 T CB 1.686 70.454 68.868 -0.166 0.000 1.342 122 T HN 0.091 nan 8.240 nan 0.000 0.538 123 M N 0.696 120.038 119.600 -0.430 0.000 2.116 123 M HA 0.370 4.870 4.480 0.034 0.000 0.235 123 M C 1.569 177.762 176.300 -0.179 0.000 1.193 123 M CA -0.591 54.515 55.300 -0.323 0.000 0.959 123 M CB 0.263 32.691 32.600 -0.287 0.000 1.313 123 M HN 0.660 nan 8.290 nan 0.000 0.530 124 Q N 0.971 120.693 119.800 -0.130 0.000 2.364 124 Q HA -0.117 4.243 4.340 0.034 0.000 0.207 124 Q C 0.849 176.798 176.000 -0.086 0.000 0.970 124 Q CA 1.142 56.886 55.803 -0.098 0.000 0.888 124 Q CB -0.325 28.362 28.738 -0.084 0.000 0.951 124 Q HN 0.663 nan 8.270 nan 0.000 0.469 125 D N -1.416 118.931 120.400 -0.090 0.000 2.328 125 D HA 0.052 4.712 4.640 0.034 0.000 0.226 125 D C 1.036 177.292 176.300 -0.075 0.000 1.066 125 D CA 0.653 54.610 54.000 -0.071 0.000 0.861 125 D CB -0.076 40.688 40.800 -0.060 0.000 0.912 125 D HN 0.221 nan 8.370 nan 0.000 0.521 126 G N 0.372 109.117 108.800 -0.092 0.000 2.162 126 G HA2 -0.272 3.708 3.960 0.034 0.000 0.260 126 G HA3 -0.272 3.708 3.960 0.034 0.000 0.260 126 G C 0.453 175.292 174.900 -0.101 0.000 0.976 126 G CA 0.808 45.859 45.100 -0.082 0.000 0.655 126 G HN 0.803 nan 8.290 nan 0.000 0.533 127 T N -2.342 112.133 114.554 -0.131 0.000 2.950 127 T HA 0.765 5.135 4.350 0.034 0.000 0.288 127 T C 0.086 174.667 174.700 -0.198 0.000 1.035 127 T CA 0.253 62.273 62.100 -0.133 0.000 1.028 127 T CB 2.213 71.027 68.868 -0.091 0.000 1.109 127 T HN 0.833 nan 8.240 nan 0.000 0.514 128 S N -0.770 114.850 115.700 -0.134 0.000 2.654 128 S HA 0.484 4.974 4.470 0.034 0.000 0.283 128 S C 0.635 175.237 174.600 0.004 0.000 1.180 128 S CA -0.914 57.264 58.200 -0.036 0.000 1.021 128 S CB 0.685 63.886 63.200 0.002 0.000 1.018 128 S HN 0.666 nan 8.310 nan 0.000 0.532 129 R N 1.233 121.771 120.500 0.063 0.000 2.446 129 R HA 0.243 4.604 4.340 0.034 0.000 0.254 129 R C -0.982 175.142 176.300 -0.293 0.000 0.918 129 R CA 0.211 56.185 56.100 -0.209 0.000 1.069 129 R CB -0.068 30.020 30.300 -0.354 0.000 1.194 129 R HN 0.490 nan 8.270 nan 0.000 0.534 130 F N 0.486 120.466 119.950 0.050 0.000 2.480 130 F HA 0.463 5.010 4.527 0.033 0.000 0.329 130 F C 0.410 176.226 175.800 0.027 0.000 1.091 130 F CA -0.670 57.327 58.000 -0.005 0.000 0.972 130 F CB 1.879 40.829 39.000 -0.083 0.000 1.150 130 F HN -0.352 nan 8.300 nan 0.000 0.467 131 T N 1.603 116.304 114.554 0.245 0.000 2.921 131 T HA 0.501 4.871 4.350 0.034 0.000 0.297 131 T C -1.597 173.207 174.700 0.173 0.000 1.013 131 T CA -0.651 61.553 62.100 0.172 0.000 0.990 131 T CB 1.550 70.494 68.868 0.127 0.000 1.023 131 T HN 0.799 nan 8.240 nan 0.000 0.447 132 C N 4.304 123.718 119.300 0.190 0.000 2.607 132 C HA 0.593 5.073 4.460 0.034 0.000 0.350 132 C C 0.479 175.666 174.990 0.328 0.000 1.101 132 C CA -0.490 58.673 59.018 0.241 0.000 1.282 132 C CB -0.142 27.730 27.740 0.221 0.000 1.825 132 C HN 1.086 nan 8.230 nan 0.000 0.460 133 R N 4.138 124.785 120.500 0.244 0.000 3.525 133 R HA -0.207 4.153 4.340 0.034 0.000 0.276 133 R C 1.247 177.637 176.300 0.149 0.000 1.116 133 R CA 1.247 57.451 56.100 0.174 0.000 0.745 133 R CB -1.916 28.474 30.300 0.150 0.000 1.185 133 R HN 2.034 nan 8.270 nan 0.000 0.454 134 G N -0.207 108.678 108.800 0.141 0.000 3.329 134 G HA2 -0.402 3.578 3.960 0.034 0.000 0.220 134 G HA3 -0.402 3.578 3.960 0.034 0.000 0.220 134 G C 0.144 175.126 174.900 0.137 0.000 1.358 134 G CA 0.493 45.662 45.100 0.115 0.000 0.856 134 G HN 0.333 nan 8.290 nan 0.000 0.551 135 K N 2.468 122.975 120.400 0.180 0.000 2.489 135 K HA 0.376 4.717 4.320 0.034 0.000 0.278 135 K C -2.457 174.255 176.600 0.187 0.000 1.000 135 K CA -0.832 55.573 56.287 0.197 0.000 1.012 135 K CB 0.615 33.281 32.500 0.277 0.000 0.903 135 K HN 0.189 nan 8.250 nan 0.000 0.485 136 P HA 0.062 nan 4.420 nan 0.000 0.276 136 P C -0.702 176.698 177.300 0.166 0.000 1.243 136 P CA -0.052 63.129 63.100 0.136 0.000 0.768 136 P CB 0.504 32.256 31.700 0.087 0.000 0.856 137 I N 4.061 124.736 120.570 0.176 0.000 2.331 137 I HA 0.217 4.407 4.170 0.034 0.000 0.292 137 I C 0.993 177.286 176.117 0.293 0.000 0.998 137 I CA -0.652 60.750 61.300 0.169 0.000 1.267 137 I CB 0.113 38.129 38.000 0.027 0.000 1.386 137 I HN 0.428 nan 8.210 nan 0.000 0.476 138 H N 5.237 124.423 119.070 0.194 0.000 2.757 138 H HA 0.226 4.803 4.556 0.034 0.000 0.370 138 H C 0.209 175.777 175.328 0.400 0.000 1.172 138 H CA 0.448 56.676 56.048 0.300 0.000 1.426 138 H CB 0.492 30.368 29.762 0.189 0.000 1.438 138 H HN 0.429 nan 8.280 nan 0.000 0.612 139 H N 0.704 119.984 119.070 0.349 0.000 2.496 139 H HA 0.169 4.745 4.556 0.033 0.000 0.342 139 H C -0.727 174.813 175.328 0.354 0.000 1.170 139 H CA -0.586 55.685 56.048 0.371 0.000 1.274 139 H CB 1.378 31.285 29.762 0.241 0.000 1.538 139 H HN 0.357 nan 8.280 nan 0.000 0.542 140 F N 2.236 122.343 119.950 0.262 0.000 2.449 140 F HA 0.200 4.746 4.527 0.032 0.000 0.342 140 F C 0.290 176.171 175.800 0.135 0.000 1.127 140 F CA -0.892 57.200 58.000 0.153 0.000 0.975 140 F CB 0.220 39.271 39.000 0.084 0.000 1.146 140 F HN 0.588 nan 8.300 nan 0.000 0.444 141 L N 6.073 127.038 121.223 -0.430 0.000 3.976 141 L HA -0.295 4.066 4.340 0.034 0.000 0.418 141 L C 1.174 177.992 176.870 -0.086 0.000 1.177 141 L CA 0.895 55.505 54.840 -0.383 0.000 0.968 141 L CB -1.934 39.702 42.059 -0.704 0.000 1.933 141 L HN 1.191 nan 8.230 nan 0.000 0.976 142 G N -1.027 107.785 108.800 0.020 0.000 2.203 142 G HA2 -0.384 3.597 3.960 0.034 0.000 0.263 142 G HA3 -0.384 3.597 3.960 0.034 0.000 0.263 142 G C 0.651 175.618 174.900 0.112 0.000 1.012 142 G CA 1.452 46.588 45.100 0.060 0.000 0.749 142 G HN 0.663 nan 8.290 nan 0.000 0.512 143 T N -4.475 110.171 114.554 0.153 0.000 3.393 143 T HA 0.469 4.840 4.350 0.034 0.000 0.231 143 T C 1.150 175.976 174.700 0.209 0.000 0.983 143 T CA 1.079 63.276 62.100 0.162 0.000 1.272 143 T CB 0.142 69.107 68.868 0.162 0.000 1.214 143 T HN 1.442 nan 8.240 nan 0.000 0.368 144 S N 1.790 117.618 115.700 0.212 0.000 3.766 144 S HA -0.130 4.360 4.470 0.034 0.000 0.416 144 S C 0.836 175.482 174.600 0.076 0.000 0.902 144 S CA 0.600 58.901 58.200 0.169 0.000 1.283 144 S CB -2.335 61.034 63.200 0.281 0.000 0.891 144 S HN 1.113 nan 8.310 nan 0.000 0.556 145 T N -2.640 111.911 114.554 -0.005 0.000 3.148 145 T HA 0.184 4.554 4.350 0.034 0.000 0.253 145 T C 0.439 175.257 174.700 0.196 0.000 1.134 145 T CA 0.179 62.286 62.100 0.012 0.000 1.051 145 T CB -0.328 68.550 68.868 0.017 0.000 0.959 145 T HN 0.372 nan 8.240 nan 0.000 0.525 146 F N 2.806 122.811 119.950 0.092 0.000 2.733 146 F HA 0.665 5.212 4.527 0.034 0.000 0.344 146 F C 0.766 176.629 175.800 0.104 0.000 1.179 146 F CA -1.516 56.592 58.000 0.180 0.000 1.316 146 F CB -1.219 37.885 39.000 0.174 0.000 1.577 146 F HN 0.165 nan 8.300 nan 0.000 0.591 147 S N -0.469 115.236 115.700 0.008 0.000 2.535 147 S HA 0.249 4.739 4.470 0.034 0.000 0.272 147 S C 0.603 175.011 174.600 -0.319 0.000 1.149 147 S CA -0.522 57.638 58.200 -0.066 0.000 0.888 147 S CB 1.339 64.501 63.200 -0.064 0.000 1.110 147 S HN 0.397 nan 8.310 nan 0.000 0.463 148 Q N 1.071 120.788 119.800 -0.139 0.000 2.234 148 Q HA -0.024 4.336 4.340 0.034 0.000 0.206 148 Q C -0.688 175.042 176.000 -0.451 0.000 0.980 148 Q CA 1.435 57.088 55.803 -0.249 0.000 0.869 148 Q CB 0.064 28.843 28.738 0.070 0.000 0.912 148 Q HN 0.635 nan 8.270 nan 0.000 0.436 149 Y N -1.579 118.658 120.300 -0.105 0.000 2.457 149 Y HA 0.394 4.964 4.550 0.034 0.000 0.343 149 Y C -0.177 175.761 175.900 0.062 0.000 0.994 149 Y CA -0.637 57.438 58.100 -0.043 0.000 1.031 149 Y CB 2.551 41.023 38.460 0.019 0.000 1.246 149 Y HN -0.313 nan 8.280 nan 0.000 0.449 150 T N 1.793 116.480 114.554 0.222 0.000 2.841 150 T HA 0.806 5.176 4.350 0.034 0.000 0.296 150 T C -2.011 172.777 174.700 0.146 0.000 1.166 150 T CA -0.551 61.710 62.100 0.268 0.000 1.007 150 T CB 1.226 70.215 68.868 0.202 0.000 1.253 150 T HN 0.319 nan 8.240 nan 0.000 0.511 151 V N 3.161 123.119 119.914 0.074 0.000 2.577 151 V HA 0.743 4.883 4.120 0.034 0.000 0.303 151 V C -0.057 176.073 176.094 0.060 0.000 1.042 151 V CA -0.716 61.599 62.300 0.026 0.000 0.872 151 V CB 1.272 33.067 31.823 -0.047 0.000 0.998 151 V HN 0.886 nan 8.190 nan 0.000 0.423 152 V N 0.186 120.127 119.914 0.046 0.000 3.126 152 V HA 0.701 4.841 4.120 0.034 0.000 0.314 152 V C -0.449 175.649 176.094 0.008 0.000 1.138 152 V CA -0.847 61.478 62.300 0.043 0.000 1.034 152 V CB 2.246 34.095 31.823 0.044 0.000 1.075 152 V HN 0.731 nan 8.190 nan 0.000 0.442 153 D N 1.044 121.438 120.400 -0.009 0.000 2.339 153 D HA 0.123 4.783 4.640 0.034 0.000 0.245 153 D C 0.847 177.143 176.300 -0.006 0.000 1.115 153 D CA 0.265 54.256 54.000 -0.015 0.000 0.917 153 D CB 2.046 42.823 40.800 -0.039 0.000 1.192 153 D HN 0.927 nan 8.370 nan 0.000 0.428 154 E N 1.403 121.611 120.200 0.013 0.000 2.171 154 E HA -0.201 4.169 4.350 0.034 0.000 0.197 154 E C 1.930 178.524 176.600 -0.009 0.000 0.997 154 E CA 1.013 57.423 56.400 0.017 0.000 0.810 154 E CB -0.040 29.695 29.700 0.059 0.000 0.738 154 E HN 0.597 nan 8.360 nan 0.000 0.467 155 I N -1.912 118.641 120.570 -0.029 0.000 3.176 155 I HA 0.006 4.196 4.170 0.034 0.000 0.275 155 I C 0.724 176.801 176.117 -0.065 0.000 1.298 155 I CA 0.546 61.816 61.300 -0.050 0.000 1.445 155 I CB 0.340 38.301 38.000 -0.066 0.000 1.075 155 I HN -0.121 nan 8.210 nan 0.000 0.482 156 S N 1.008 116.674 115.700 -0.056 0.000 2.525 156 S HA 0.521 5.011 4.470 0.034 0.000 0.242 156 S C -0.193 174.378 174.600 -0.049 0.000 1.164 156 S CA -0.371 57.788 58.200 -0.069 0.000 1.154 156 S CB 0.538 63.705 63.200 -0.055 0.000 0.875 156 S HN 0.283 nan 8.310 nan 0.000 0.482 157 V N 0.808 120.696 119.914 -0.044 0.000 3.077 157 V HA 0.850 4.990 4.120 0.034 0.000 0.299 157 V C -1.807 174.272 176.094 -0.024 0.000 1.276 157 V CA -0.524 61.761 62.300 -0.027 0.000 0.993 157 V CB 2.063 33.880 31.823 -0.009 0.000 1.076 157 V HN 0.378 nan 8.190 nan 0.000 0.434 158 A N 4.818 127.629 122.820 -0.015 0.000 2.422 158 A HA 0.758 5.099 4.320 0.034 0.000 0.302 158 A C -0.886 176.700 177.584 0.004 0.000 1.041 158 A CA -0.755 51.279 52.037 -0.005 0.000 0.708 158 A CB 1.699 20.698 19.000 -0.003 0.000 1.257 158 A HN 0.855 nan 8.150 nan 0.000 0.414 159 K N 2.952 123.356 120.400 0.007 0.000 2.312 159 K HA 0.493 4.834 4.320 0.034 0.000 0.287 159 K C -0.169 176.440 176.600 0.014 0.000 1.062 159 K CA -0.224 56.068 56.287 0.008 0.000 0.934 159 K CB 0.142 32.647 32.500 0.007 0.000 1.027 159 K HN 0.699 nan 8.250 nan 0.000 0.478 160 I N -0.533 120.046 120.570 0.016 0.000 3.205 160 I HA 0.392 4.582 4.170 0.034 0.000 0.310 160 I C -0.068 176.060 176.117 0.018 0.000 1.089 160 I CA -1.137 60.176 61.300 0.023 0.000 1.023 160 I CB 1.016 39.034 38.000 0.029 0.000 1.269 160 I HN 0.469 nan 8.210 nan 0.000 0.512 161 D N 1.651 122.064 120.400 0.022 0.000 2.531 161 D HA 0.062 4.722 4.640 0.034 0.000 0.239 161 D C 1.042 177.349 176.300 0.012 0.000 1.144 161 D CA 0.724 54.733 54.000 0.014 0.000 0.869 161 D CB 1.603 42.412 40.800 0.015 0.000 1.160 161 D HN 0.708 nan 8.370 nan 0.000 0.484 162 A N 3.917 126.740 122.820 0.006 0.000 2.019 162 A HA -0.031 4.309 4.320 0.034 0.000 0.219 162 A C 1.790 179.376 177.584 0.003 0.000 1.164 162 A CA 1.699 53.738 52.037 0.003 0.000 0.644 162 A CB -0.228 18.772 19.000 0.001 0.000 0.805 162 A HN 0.612 nan 8.150 nan 0.000 0.449 163 A N -0.401 122.419 122.820 0.001 0.000 2.415 163 A HA 0.483 4.824 4.320 0.034 0.000 0.248 163 A C 0.731 178.320 177.584 0.008 0.000 1.299 163 A CA -0.023 52.013 52.037 -0.001 0.000 0.899 163 A CB -0.284 18.709 19.000 -0.012 0.000 0.997 163 A HN 0.244 nan 8.150 nan 0.000 0.506 164 S N 2.690 118.403 115.700 0.021 0.000 2.548 164 S HA 0.336 4.826 4.470 0.034 0.000 0.277 164 S C -2.412 172.217 174.600 0.050 0.000 1.315 164 S CA -0.635 57.593 58.200 0.047 0.000 1.050 164 S CB 0.577 63.809 63.200 0.052 0.000 0.918 164 S HN 0.389 nan 8.310 nan 0.000 0.497 165 P HA 0.170 nan 4.420 nan 0.000 0.260 165 P C 0.637 177.968 177.300 0.051 0.000 1.651 165 P CA -0.179 62.964 63.100 0.072 0.000 1.139 165 P CB 0.027 31.797 31.700 0.118 0.000 1.756 166 L N 2.168 123.409 121.223 0.030 0.000 2.051 166 L HA -0.240 4.120 4.340 0.034 0.000 0.214 166 L C 2.600 179.479 176.870 0.014 0.000 1.076 166 L CA 1.885 56.734 54.840 0.016 0.000 0.758 166 L CB -0.975 41.091 42.059 0.011 0.000 0.890 166 L HN 0.327 nan 8.230 nan 0.000 0.433 167 E N 1.079 121.294 120.200 0.024 0.000 2.333 167 E HA -0.235 4.136 4.350 0.034 0.000 0.198 167 E C 1.594 178.196 176.600 0.003 0.000 1.007 167 E CA 1.393 57.808 56.400 0.025 0.000 0.845 167 E CB -0.042 29.675 29.700 0.029 0.000 0.766 167 E HN 0.558 nan 8.360 nan 0.000 0.507 168 K N 0.357 120.749 120.400 -0.014 0.000 2.286 168 K HA 0.062 4.402 4.320 0.034 0.000 0.203 168 K C 2.277 178.745 176.600 -0.221 0.000 1.078 168 K CA 0.814 57.054 56.287 -0.079 0.000 0.957 168 K CB 0.269 32.770 32.500 0.003 0.000 1.018 168 K HN 0.092 nan 8.250 nan 0.000 0.484 169 V N 0.703 120.492 119.914 -0.208 0.000 2.913 169 V HA -0.211 3.929 4.120 0.034 0.000 0.260 169 V C 2.342 178.370 176.094 -0.110 0.000 1.098 169 V CA 1.413 63.563 62.300 -0.249 0.000 1.121 169 V CB -1.696 30.056 31.823 -0.118 0.000 0.714 169 V HN 0.458 nan 8.190 nan 0.000 0.487 170 C N -0.411 118.858 119.300 -0.051 0.000 2.409 170 C HA -0.023 4.458 4.460 0.034 0.000 0.284 170 C C 2.435 177.441 174.990 0.027 0.000 1.354 170 C CA 0.543 59.566 59.018 0.008 0.000 1.787 170 C CB -1.937 25.819 27.740 0.027 0.000 1.900 170 C HN 0.575 nan 8.230 nan 0.000 0.520 171 L N 0.666 121.878 121.223 -0.018 0.000 2.131 171 L HA -0.061 4.300 4.340 0.034 0.000 0.210 171 L C 2.782 179.715 176.870 0.104 0.000 1.092 171 L CA 1.438 56.292 54.840 0.023 0.000 0.759 171 L CB -0.516 41.526 42.059 -0.027 0.000 0.903 171 L HN 0.308 nan 8.230 nan 0.000 0.435 172 I N 0.168 120.774 120.570 0.061 0.000 2.423 172 I HA -0.203 3.988 4.170 0.034 0.000 0.254 172 I C 2.373 178.682 176.117 0.319 0.000 1.151 172 I CA 1.208 62.611 61.300 0.171 0.000 1.421 172 I CB -0.648 37.401 38.000 0.082 0.000 1.079 172 I HN 0.264 nan 8.210 nan 0.000 0.431 173 G N -1.047 107.928 108.800 0.291 0.000 2.708 173 G HA2 -0.136 3.844 3.960 0.034 0.000 0.210 173 G HA3 -0.136 3.844 3.960 0.034 0.000 0.210 173 G C 0.901 176.206 174.900 0.674 0.000 1.141 173 G CA 0.858 46.204 45.100 0.410 0.000 0.788 173 G HN 0.529 nan 8.290 nan 0.000 0.531 174 C N -3.236 116.407 119.300 0.571 0.000 3.373 174 C HA 0.380 4.860 4.460 0.034 0.000 0.139 174 C C 2.821 177.992 174.990 0.302 0.000 2.679 174 C CA 1.425 60.813 59.018 0.617 0.000 0.842 174 C CB -0.611 27.360 27.740 0.386 0.000 1.422 174 C HN 0.417 nan 8.230 nan 0.000 0.663 175 G N 1.138 110.051 108.800 0.187 0.000 2.719 175 G HA2 -0.321 3.659 3.960 0.034 0.000 0.219 175 G HA3 -0.321 3.659 3.960 0.034 0.000 0.219 175 G C 1.273 176.222 174.900 0.082 0.000 1.234 175 G CA 1.933 47.104 45.100 0.117 0.000 0.788 175 G HN 0.737 nan 8.290 nan 0.000 0.619 176 F N 2.042 121.973 119.950 -0.033 0.000 2.000 176 F HA -0.154 4.394 4.527 0.036 0.000 0.296 176 F C 3.051 178.796 175.800 -0.091 0.000 1.159 176 F CA 2.354 60.290 58.000 -0.106 0.000 1.183 176 F CB -0.850 38.020 39.000 -0.216 0.000 0.959 176 F HN 0.187 nan 8.300 nan 0.000 0.490 177 S N 0.044 115.574 115.700 -0.283 0.000 2.381 177 S HA -0.317 4.174 4.470 0.034 0.000 0.230 177 S C 1.933 176.379 174.600 -0.257 0.000 1.052 177 S CA 2.150 60.148 58.200 -0.336 0.000 1.068 177 S CB -1.142 61.708 63.200 -0.584 0.000 0.918 177 S HN 0.605 nan 8.310 nan 0.000 0.448 178 T N 1.523 115.926 114.554 -0.252 0.000 2.580 178 T HA -0.112 4.258 4.350 0.034 0.000 0.265 178 T C 2.064 176.654 174.700 -0.183 0.000 1.063 178 T CA 1.571 63.581 62.100 -0.150 0.000 1.170 178 T CB -1.179 67.712 68.868 0.038 0.000 0.863 178 T HN 0.572 nan 8.240 nan 0.000 0.418 179 G N -0.147 108.550 108.800 -0.171 0.000 2.480 179 G HA2 -0.275 3.706 3.960 0.034 0.000 0.216 179 G HA3 -0.275 3.706 3.960 0.034 0.000 0.216 179 G C 1.391 176.116 174.900 -0.290 0.000 1.200 179 G CA 1.050 46.028 45.100 -0.203 0.000 0.782 179 G HN 0.485 nan 8.290 nan 0.000 0.554 180 Y N 1.918 121.884 120.300 -0.557 0.000 2.069 180 Y HA -0.171 4.400 4.550 0.034 0.000 0.278 180 Y C 2.911 178.600 175.900 -0.352 0.000 1.175 180 Y CA 1.932 59.690 58.100 -0.570 0.000 1.134 180 Y CB -0.711 37.057 38.460 -1.153 0.000 0.965 180 Y HN 0.138 nan 8.280 nan 0.000 0.498 181 G N -1.716 106.909 108.800 -0.291 0.000 2.422 181 G HA2 -0.236 3.745 3.960 0.034 0.000 0.218 181 G HA3 -0.236 3.745 3.960 0.034 0.000 0.218 181 G C 1.851 176.435 174.900 -0.527 0.000 1.146 181 G CA 1.067 45.699 45.100 -0.780 0.000 0.769 181 G HN 0.442 nan 8.290 nan 0.000 0.547 182 S N 0.863 116.358 115.700 -0.341 0.000 2.419 182 S HA 0.005 4.495 4.470 0.034 0.000 0.235 182 S C 2.616 177.222 174.600 0.011 0.000 1.019 182 S CA 1.174 59.301 58.200 -0.121 0.000 0.982 182 S CB -0.193 62.999 63.200 -0.013 0.000 0.789 182 S HN 0.617 nan 8.310 nan 0.000 0.490 183 A N 1.212 123.894 122.820 -0.229 0.000 1.844 183 A HA 0.062 4.403 4.320 0.034 0.000 0.212 183 A C 2.394 179.827 177.584 -0.251 0.000 1.221 183 A CA 1.329 53.218 52.037 -0.248 0.000 0.607 183 A CB -0.926 17.782 19.000 -0.485 0.000 0.878 183 A HN 0.525 nan 8.150 nan 0.000 0.451 184 V N -2.113 117.577 119.914 -0.373 0.000 2.788 184 V HA 0.069 4.210 4.120 0.034 0.000 0.251 184 V C 2.018 177.986 176.094 -0.209 0.000 1.068 184 V CA 2.439 64.557 62.300 -0.304 0.000 1.090 184 V CB -0.435 31.164 31.823 -0.372 0.000 0.710 184 V HN 0.425 nan 8.190 nan 0.000 0.467 185 K N 0.479 120.725 120.400 -0.256 0.000 2.121 185 K HA 0.221 4.561 4.320 0.034 0.000 0.203 185 K C 1.795 178.296 176.600 -0.165 0.000 1.041 185 K CA 1.703 57.855 56.287 -0.225 0.000 0.969 185 K CB -0.201 32.029 32.500 -0.450 0.000 0.799 185 K HN 0.291 nan 8.250 nan 0.000 0.456 186 V N 0.995 120.805 119.914 -0.173 0.000 2.249 186 V HA -0.051 4.089 4.120 0.034 0.000 0.239 186 V C 2.305 178.379 176.094 -0.033 0.000 1.038 186 V CA 1.956 64.203 62.300 -0.088 0.000 1.005 186 V CB -0.785 30.993 31.823 -0.074 0.000 0.646 186 V HN 0.440 nan 8.190 nan 0.000 0.455 187 A N -1.298 121.516 122.820 -0.011 0.000 1.930 187 A HA -0.120 4.221 4.320 0.034 0.000 0.217 187 A C 1.229 178.766 177.584 -0.078 0.000 1.175 187 A CA 1.235 53.270 52.037 -0.004 0.000 0.627 187 A CB -0.368 18.605 19.000 -0.045 0.000 0.815 187 A HN 0.615 nan 8.150 nan 0.000 0.443 188 K N -0.935 119.365 120.400 -0.167 0.000 3.372 188 K HA -0.103 4.237 4.320 0.034 0.000 0.272 188 K C -0.544 175.853 176.600 -0.338 0.000 1.037 188 K CA 0.309 56.491 56.287 -0.175 0.000 0.777 188 K CB -2.179 30.292 32.500 -0.050 0.000 1.347 188 K HN 0.256 nan 8.250 nan 0.000 0.460 189 V N 1.734 121.278 119.914 -0.616 0.000 2.644 189 V HA -0.090 4.050 4.120 0.034 0.000 0.305 189 V C 1.406 177.330 176.094 -0.283 0.000 1.053 189 V CA 1.072 62.842 62.300 -0.883 0.000 1.186 189 V CB 0.646 32.142 31.823 -0.545 0.000 0.895 189 V HN 0.535 nan 8.190 nan 0.000 0.490 190 T N 2.647 117.190 114.554 -0.019 0.000 2.927 190 T HA 0.487 4.858 4.350 0.034 0.000 0.281 190 T C -0.250 174.505 174.700 0.091 0.000 0.998 190 T CA -0.817 61.340 62.100 0.095 0.000 1.019 190 T CB 1.280 70.260 68.868 0.186 0.000 1.061 190 T HN 0.579 nan 8.240 nan 0.000 0.518 191 Q N 0.222 120.059 119.800 0.062 0.000 2.300 191 Q HA 0.402 4.763 4.340 0.034 0.000 0.280 191 Q C 1.426 177.467 176.000 0.068 0.000 1.033 191 Q CA 1.651 57.486 55.803 0.053 0.000 0.903 191 Q CB -0.353 28.408 28.738 0.038 0.000 1.195 191 Q HN 1.302 nan 8.270 nan 0.000 0.386 192 G N 2.512 111.352 108.800 0.067 0.000 2.179 192 G HA2 -0.324 3.657 3.960 0.034 0.000 0.260 192 G HA3 -0.324 3.657 3.960 0.034 0.000 0.260 192 G C 0.194 175.152 174.900 0.096 0.000 0.977 192 G CA 0.494 45.635 45.100 0.068 0.000 0.641 192 G HN 1.124 nan 8.290 nan 0.000 0.533 193 S N -0.533 115.257 115.700 0.149 0.000 2.596 193 S HA 0.610 5.100 4.470 0.034 0.000 0.260 193 S C 0.116 174.833 174.600 0.195 0.000 1.336 193 S CA 0.781 59.114 58.200 0.222 0.000 0.993 193 S CB 1.641 65.126 63.200 0.474 0.000 0.923 193 S HN 0.658 nan 8.310 nan 0.000 0.567 194 T N 1.184 115.857 114.554 0.199 0.000 2.812 194 T HA 0.584 4.955 4.350 0.034 0.000 0.282 194 T C -0.608 174.226 174.700 0.223 0.000 0.990 194 T CA -0.508 61.685 62.100 0.155 0.000 0.960 194 T CB 0.296 69.215 68.868 0.085 0.000 0.948 194 T HN 0.826 nan 8.240 nan 0.000 0.438 195 C N 2.299 121.737 119.300 0.229 0.000 2.614 195 C HA 0.970 5.450 4.460 0.034 0.000 0.320 195 C C 0.187 175.300 174.990 0.206 0.000 1.200 195 C CA -1.001 58.203 59.018 0.311 0.000 1.700 195 C CB 0.976 28.970 27.740 0.423 0.000 2.275 195 C HN 1.001 nan 8.230 nan 0.000 0.492 196 A N 1.501 124.468 122.820 0.244 0.000 2.357 196 A HA 0.724 5.065 4.320 0.034 0.000 0.295 196 A C -1.009 176.716 177.584 0.235 0.000 1.121 196 A CA -0.244 51.861 52.037 0.112 0.000 0.742 196 A CB 0.641 19.674 19.000 0.054 0.000 1.181 196 A HN 0.759 nan 8.150 nan 0.000 0.454 197 V N 2.750 122.729 119.914 0.108 0.000 2.370 197 V HA 0.420 4.561 4.120 0.034 0.000 0.279 197 V C -0.903 175.227 176.094 0.059 0.000 1.029 197 V CA -0.257 62.170 62.300 0.212 0.000 0.870 197 V CB 0.659 32.539 31.823 0.094 0.000 0.984 197 V HN 0.680 nan 8.190 nan 0.000 0.451 198 F N 3.070 123.115 119.950 0.158 0.000 2.371 198 F HA 0.713 5.268 4.527 0.046 0.000 0.363 198 F C 0.897 176.772 175.800 0.125 0.000 1.122 198 F CA -0.159 57.918 58.000 0.129 0.000 1.129 198 F CB 1.285 40.357 39.000 0.121 0.000 1.173 198 F HN 0.790 nan 8.300 nan 0.000 0.489 199 G N 3.980 112.917 108.800 0.230 0.000 3.434 199 G HA2 -0.097 3.883 3.960 0.034 0.000 0.686 199 G HA3 -0.097 3.883 3.960 0.034 0.000 0.686 199 G C -1.069 173.914 174.900 0.139 0.000 1.099 199 G CA -1.139 44.072 45.100 0.184 0.000 0.931 199 G HN 0.672 nan 8.290 nan 0.000 0.520 200 L N 2.951 124.251 121.223 0.127 0.000 2.892 200 L HA 0.554 4.914 4.340 0.034 0.000 0.251 200 L C 1.325 178.250 176.870 0.091 0.000 1.339 200 L CA 0.077 54.982 54.840 0.108 0.000 0.900 200 L CB 0.369 42.511 42.059 0.139 0.000 1.246 200 L HN 0.794 nan 8.230 nan 0.000 0.524 201 G N -0.735 108.113 108.800 0.080 0.000 2.857 201 G HA2 0.427 4.407 3.960 0.034 0.000 0.217 201 G HA3 0.427 4.407 3.960 0.034 0.000 0.217 201 G C 0.967 175.902 174.900 0.058 0.000 1.357 201 G CA 0.175 45.314 45.100 0.065 0.000 1.033 201 G HN 0.248 nan 8.290 nan 0.000 0.571 202 G N 0.020 108.849 108.800 0.050 0.000 2.513 202 G HA2 -0.030 3.951 3.960 0.034 0.000 0.219 202 G HA3 -0.030 3.951 3.960 0.034 0.000 0.219 202 G C 1.878 176.810 174.900 0.053 0.000 1.160 202 G CA 2.179 47.310 45.100 0.051 0.000 0.767 202 G HN 0.954 nan 8.290 nan 0.000 0.571 203 A N 0.573 123.422 122.820 0.049 0.000 1.898 203 A HA 0.299 4.639 4.320 0.034 0.000 0.214 203 A C 2.733 180.323 177.584 0.010 0.000 1.183 203 A CA 1.828 53.885 52.037 0.032 0.000 0.622 203 A CB -1.038 17.993 19.000 0.051 0.000 0.824 203 A HN 0.553 nan 8.150 nan 0.000 0.444 204 G N 0.304 109.125 108.800 0.036 0.000 2.459 204 G HA2 -0.231 3.750 3.960 0.034 0.000 0.217 204 G HA3 -0.231 3.750 3.960 0.034 0.000 0.217 204 G C 1.544 176.442 174.900 -0.004 0.000 1.183 204 G CA 1.187 46.304 45.100 0.028 0.000 0.776 204 G HN 0.422 nan 8.290 nan 0.000 0.552 205 L N 0.763 122.002 121.223 0.026 0.000 2.083 205 L HA -0.095 4.266 4.340 0.034 0.000 0.209 205 L C 3.146 180.029 176.870 0.021 0.000 1.083 205 L CA 1.260 56.120 54.840 0.032 0.000 0.752 205 L CB -0.421 41.674 42.059 0.060 0.000 0.899 205 L HN 0.176 nan 8.230 nan 0.000 0.433 206 S N -0.568 115.141 115.700 0.015 0.000 2.423 206 S HA -0.110 4.380 4.470 0.034 0.000 0.231 206 S C 2.019 176.558 174.600 -0.102 0.000 1.014 206 S CA 0.916 59.114 58.200 -0.003 0.000 0.965 206 S CB -0.104 63.074 63.200 -0.037 0.000 0.785 206 S HN 0.178 nan 8.310 nan 0.000 0.495 207 V N 1.917 121.722 119.914 -0.182 0.000 2.379 207 V HA -0.096 4.044 4.120 0.034 0.000 0.245 207 V C 2.019 177.911 176.094 -0.337 0.000 1.044 207 V CA 1.263 63.328 62.300 -0.391 0.000 1.036 207 V CB -0.584 30.893 31.823 -0.577 0.000 0.664 207 V HN 0.458 nan 8.190 nan 0.000 0.453 208 I N -0.602 119.861 120.570 -0.179 0.000 2.208 208 I HA -0.326 3.865 4.170 0.034 0.000 0.245 208 I C 2.537 178.633 176.117 -0.036 0.000 1.097 208 I CA 1.814 63.056 61.300 -0.096 0.000 1.363 208 I CB -0.296 37.687 38.000 -0.028 0.000 1.051 208 I HN 0.289 nan 8.210 nan 0.000 0.413 209 M N 0.079 119.697 119.600 0.030 0.000 2.117 209 M HA -0.143 4.357 4.480 0.034 0.000 0.262 209 M C 2.359 178.755 176.300 0.159 0.000 1.065 209 M CA 2.049 57.441 55.300 0.153 0.000 1.114 209 M CB -0.830 31.933 32.600 0.271 0.000 1.361 209 M HN 0.378 nan 8.290 nan 0.000 0.408 210 G N -0.597 108.200 108.800 -0.006 0.000 2.408 210 G HA2 -0.169 3.811 3.960 0.034 0.000 0.217 210 G HA3 -0.169 3.811 3.960 0.034 0.000 0.217 210 G C 1.502 176.250 174.900 -0.253 0.000 1.150 210 G CA 0.817 45.718 45.100 -0.331 0.000 0.776 210 G HN 0.462 nan 8.290 nan 0.000 0.542 211 C N 0.222 119.397 119.300 -0.208 0.000 2.432 211 C HA 0.056 4.536 4.460 0.034 0.000 0.277 211 C C 2.715 177.672 174.990 -0.056 0.000 1.249 211 C CA 1.176 60.111 59.018 -0.139 0.000 1.725 211 C CB -0.648 27.031 27.740 -0.101 0.000 2.028 211 C HN 0.584 nan 8.230 nan 0.000 0.477 212 K N 1.482 121.872 120.400 -0.016 0.000 2.057 212 K HA -0.124 4.217 4.320 0.034 0.000 0.207 212 K C 2.111 178.736 176.600 0.042 0.000 1.049 212 K CA 1.647 57.951 56.287 0.027 0.000 0.931 212 K CB -0.346 32.186 32.500 0.053 0.000 0.714 212 K HN 0.374 nan 8.250 nan 0.000 0.440 213 A N 0.965 123.822 122.820 0.061 0.000 1.940 213 A HA -0.097 4.243 4.320 0.034 0.000 0.219 213 A C 2.278 179.878 177.584 0.027 0.000 1.176 213 A CA 1.860 53.953 52.037 0.093 0.000 0.631 213 A CB -0.786 18.325 19.000 0.184 0.000 0.814 213 A HN 0.505 nan 8.150 nan 0.000 0.446 214 A N -2.017 120.779 122.820 -0.039 0.000 2.168 214 A HA 0.381 4.722 4.320 0.034 0.000 0.215 214 A C 1.805 179.382 177.584 -0.012 0.000 1.152 214 A CA 1.362 53.367 52.037 -0.052 0.000 0.716 214 A CB -0.828 18.097 19.000 -0.124 0.000 0.794 214 A HN 1.952 nan 8.150 nan 0.000 0.465 215 G N -2.085 106.720 108.800 0.008 0.000 2.131 215 G HA2 0.154 4.134 3.960 0.034 0.000 0.201 215 G HA3 0.154 4.134 3.960 0.034 0.000 0.201 215 G C 0.323 175.245 174.900 0.037 0.000 1.000 215 G CA 0.124 45.240 45.100 0.026 0.000 0.680 215 G HN 1.571 nan 8.290 nan 0.000 0.514 216 A N 0.057 122.898 122.820 0.036 0.000 2.548 216 A HA 0.691 5.032 4.320 0.034 0.000 0.247 216 A C 1.706 179.327 177.584 0.062 0.000 1.067 216 A CA 1.189 53.267 52.037 0.069 0.000 0.757 216 A CB 0.367 19.411 19.000 0.073 0.000 0.996 216 A HN 1.838 nan 8.150 nan 0.000 0.504 217 A N 3.010 125.872 122.820 0.069 0.000 1.897 217 A HA 0.072 4.412 4.320 0.034 0.000 0.215 217 A C 1.454 179.067 177.584 0.048 0.000 1.181 217 A CA 1.432 53.500 52.037 0.052 0.000 0.620 217 A CB -0.027 19.003 19.000 0.050 0.000 0.821 217 A HN 0.809 nan 8.150 nan 0.000 0.443 218 R N -0.244 120.292 120.500 0.060 0.000 2.476 218 R HA 0.628 4.988 4.340 0.034 0.000 0.305 218 R C -1.930 174.405 176.300 0.059 0.000 0.965 218 R CA -0.435 55.694 56.100 0.048 0.000 0.867 218 R CB 0.846 31.171 30.300 0.041 0.000 1.176 218 R HN 0.293 nan 8.270 nan 0.000 0.447 219 I N 6.648 127.240 120.570 0.036 0.000 2.410 219 I HA 0.348 4.538 4.170 0.034 0.000 0.286 219 I C -0.385 175.728 176.117 -0.006 0.000 1.009 219 I CA -0.775 60.545 61.300 0.034 0.000 1.111 219 I CB 1.975 39.989 38.000 0.024 0.000 1.262 219 I HN 0.502 nan 8.210 nan 0.000 0.443 220 I N 5.522 126.083 120.570 -0.015 0.000 2.330 220 I HA 0.397 4.588 4.170 0.034 0.000 0.289 220 I C 0.744 176.790 176.117 -0.119 0.000 1.001 220 I CA -0.388 60.863 61.300 -0.080 0.000 1.193 220 I CB 1.497 39.443 38.000 -0.091 0.000 1.345 220 I HN 0.601 nan 8.210 nan 0.000 0.461 221 G N 5.746 114.452 108.800 -0.156 0.000 2.338 221 G HA2 0.538 4.518 3.960 0.034 0.000 0.298 221 G HA3 0.538 4.518 3.960 0.034 0.000 0.298 221 G C -0.623 174.148 174.900 -0.215 0.000 1.140 221 G CA -0.274 44.738 45.100 -0.148 0.000 0.860 221 G HN 0.367 nan 8.290 nan 0.000 0.470 222 V N 3.536 123.332 119.914 -0.196 0.000 2.376 222 V HA 0.471 4.611 4.120 0.034 0.000 0.287 222 V C -0.854 175.270 176.094 0.050 0.000 1.015 222 V CA -0.697 61.493 62.300 -0.184 0.000 0.834 222 V CB 1.479 32.964 31.823 -0.563 0.000 1.001 222 V HN 0.761 nan 8.190 nan 0.000 0.428 223 D N 2.929 123.481 120.400 0.253 0.000 2.859 223 D HA 0.380 5.040 4.640 0.034 0.000 0.223 223 D C 0.627 177.091 176.300 0.274 0.000 1.218 223 D CA -0.504 53.667 54.000 0.286 0.000 0.850 223 D CB 2.553 43.551 40.800 0.330 0.000 1.656 223 D HN 0.484 nan 8.370 nan 0.000 0.484 224 I N -0.232 120.431 120.570 0.154 0.000 3.564 224 I HA 0.197 4.387 4.170 0.034 0.000 0.294 224 I C 0.451 176.563 176.117 -0.009 0.000 1.289 224 I CA 0.051 61.410 61.300 0.099 0.000 1.325 224 I CB -0.137 37.918 38.000 0.092 0.000 1.039 224 I HN -0.050 nan 8.210 nan 0.000 0.474 225 N N 2.766 121.421 118.700 -0.075 0.000 2.511 225 N HA 0.134 4.894 4.740 0.034 0.000 0.249 225 N C 0.873 176.064 175.510 -0.532 0.000 0.971 225 N CA -0.581 52.353 53.050 -0.192 0.000 0.938 225 N CB 1.246 39.679 38.487 -0.090 0.000 1.131 225 N HN 0.332 nan 8.380 nan 0.000 0.505 226 K N 1.740 121.706 120.400 -0.725 0.000 2.280 226 K HA -0.084 4.256 4.320 0.034 0.000 0.202 226 K C -0.107 176.072 176.600 -0.701 0.000 1.047 226 K CA 1.029 56.546 56.287 -1.284 0.000 0.942 226 K CB 0.218 32.327 32.500 -0.652 0.000 0.739 226 K HN 0.273 nan 8.250 nan 0.000 0.457 227 D N 1.391 121.584 120.400 -0.345 0.000 2.310 227 D HA -0.075 4.585 4.640 0.034 0.000 0.212 227 D C 1.314 177.570 176.300 -0.074 0.000 0.965 227 D CA 0.805 54.717 54.000 -0.148 0.000 0.879 227 D CB 0.133 40.883 40.800 -0.083 0.000 0.921 227 D HN 0.203 nan 8.370 nan 0.000 0.510 228 K N 0.074 120.418 120.400 -0.095 0.000 2.365 228 K HA 0.029 4.369 4.320 0.034 0.000 0.197 228 K C 1.738 178.477 176.600 0.231 0.000 1.042 228 K CA 0.016 56.342 56.287 0.064 0.000 0.987 228 K CB -0.265 32.288 32.500 0.089 0.000 0.779 228 K HN 0.150 nan 8.250 nan 0.000 0.484 229 F N 1.787 121.750 119.950 0.022 0.000 2.069 229 F HA -0.122 4.425 4.527 0.032 0.000 0.298 229 F C 2.496 178.307 175.800 0.018 0.000 1.113 229 F CA 0.616 58.627 58.000 0.019 0.000 1.214 229 F CB -1.506 37.504 39.000 0.017 0.000 0.978 229 F HN 0.006 nan 8.300 nan 0.000 0.474 230 A N -0.188 122.765 122.820 0.221 0.000 1.903 230 A HA -0.317 4.024 4.320 0.034 0.000 0.219 230 A C 2.286 179.926 177.584 0.093 0.000 1.191 230 A CA 2.524 54.635 52.037 0.123 0.000 0.638 230 A CB -0.870 18.178 19.000 0.081 0.000 0.823 230 A HN 0.322 nan 8.150 nan 0.000 0.451 231 K N -0.754 119.701 120.400 0.092 0.000 2.031 231 K HA 0.125 4.466 4.320 0.034 0.000 0.205 231 K C 2.204 178.850 176.600 0.076 0.000 1.049 231 K CA 1.198 57.529 56.287 0.074 0.000 0.939 231 K CB -0.436 32.105 32.500 0.068 0.000 0.717 231 K HN 0.363 nan 8.250 nan 0.000 0.438 232 A N 1.295 124.170 122.820 0.093 0.000 1.903 232 A HA -0.288 4.052 4.320 0.034 0.000 0.219 232 A C 1.910 179.522 177.584 0.047 0.000 1.191 232 A CA 2.192 54.272 52.037 0.071 0.000 0.638 232 A CB -0.544 18.506 19.000 0.083 0.000 0.823 232 A HN 0.326 nan 8.150 nan 0.000 0.451 233 K N -0.913 119.516 120.400 0.048 0.000 2.148 233 K HA -0.138 4.202 4.320 0.034 0.000 0.204 233 K C 2.084 178.706 176.600 0.036 0.000 1.050 233 K CA 1.316 57.621 56.287 0.030 0.000 0.942 233 K CB -0.090 32.428 32.500 0.029 0.000 0.724 233 K HN 0.719 nan 8.250 nan 0.000 0.446 234 E N 0.815 121.042 120.200 0.046 0.000 2.150 234 E HA -0.141 4.229 4.350 0.034 0.000 0.193 234 E C 1.644 178.273 176.600 0.049 0.000 0.985 234 E CA 1.208 57.635 56.400 0.045 0.000 0.814 234 E CB 0.282 30.009 29.700 0.046 0.000 0.752 234 E HN 0.219 nan 8.360 nan 0.000 0.466 235 V N -3.877 116.070 119.914 0.054 0.000 3.608 235 V HA 0.423 4.564 4.120 0.034 0.000 0.269 235 V C 1.183 177.312 176.094 0.058 0.000 1.245 235 V CA 0.834 63.173 62.300 0.065 0.000 1.138 235 V CB 0.602 32.470 31.823 0.075 0.000 0.841 235 V HN 0.317 nan 8.190 nan 0.000 0.451 236 G N -0.539 108.287 108.800 0.042 0.000 3.246 236 G HA2 0.136 4.116 3.960 0.034 0.000 0.218 236 G HA3 0.136 4.116 3.960 0.034 0.000 0.218 236 G C 0.454 175.365 174.900 0.018 0.000 0.978 236 G CA 0.001 45.121 45.100 0.033 0.000 0.825 236 G HN 1.258 nan 8.290 nan 0.000 0.546 237 A N 1.501 124.326 122.820 0.009 0.000 2.524 237 A HA 0.520 4.860 4.320 0.034 0.000 0.250 237 A C 1.636 179.212 177.584 -0.014 0.000 1.078 237 A CA 1.557 53.588 52.037 -0.011 0.000 0.761 237 A CB 0.150 19.132 19.000 -0.029 0.000 1.012 237 A HN 1.185 nan 8.150 nan 0.000 0.500 238 T N -0.351 114.193 114.554 -0.017 0.000 3.088 238 T HA 0.211 4.582 4.350 0.034 0.000 0.259 238 T C 0.350 175.029 174.700 -0.035 0.000 1.122 238 T CA 0.834 62.926 62.100 -0.014 0.000 1.095 238 T CB -0.456 68.411 68.868 -0.002 0.000 0.930 238 T HN 0.922 nan 8.240 nan 0.000 0.508 239 E N -1.125 119.034 120.200 -0.068 0.000 2.403 239 E HA 0.454 4.824 4.350 0.034 0.000 0.280 239 E C -2.045 174.431 176.600 -0.208 0.000 1.101 239 E CA -1.132 55.202 56.400 -0.111 0.000 0.856 239 E CB 0.722 30.374 29.700 -0.081 0.000 1.303 239 E HN 0.114 nan 8.360 nan 0.000 0.441 240 C N 1.029 120.122 119.300 -0.345 0.000 2.686 240 C HA 0.726 5.206 4.460 0.034 0.000 0.318 240 C C -0.440 174.163 174.990 -0.644 0.000 1.160 240 C CA -0.517 58.099 59.018 -0.670 0.000 1.396 240 C CB 1.196 28.141 27.740 -1.324 0.000 1.924 240 C HN 0.591 nan 8.230 nan 0.000 0.471 241 V N 1.210 120.857 119.914 -0.446 0.000 2.769 241 V HA 0.705 4.846 4.120 0.034 0.000 0.312 241 V C -0.706 175.469 176.094 0.134 0.000 1.061 241 V CA -0.427 61.823 62.300 -0.083 0.000 0.931 241 V CB 1.939 33.766 31.823 0.006 0.000 1.010 241 V HN 0.843 nan 8.190 nan 0.000 0.433 242 N N 3.738 122.669 118.700 0.385 0.000 2.476 242 N HA 0.488 5.248 4.740 0.034 0.000 0.257 242 N C -2.079 173.643 175.510 0.352 0.000 0.970 242 N CA -2.092 51.215 53.050 0.428 0.000 0.938 242 N CB 2.297 41.025 38.487 0.401 0.000 1.144 242 N HN 0.365 nan 8.380 nan 0.000 0.500 243 P HA -0.175 nan 4.420 nan 0.000 0.216 243 P C 0.552 177.997 177.300 0.242 0.000 1.150 243 P CA 1.504 64.739 63.100 0.225 0.000 0.843 243 P CB 0.177 31.977 31.700 0.165 0.000 0.787 244 Q N -1.716 118.195 119.800 0.185 0.000 2.253 244 Q HA 0.064 4.425 4.340 0.034 0.000 0.210 244 Q C 0.307 176.366 176.000 0.099 0.000 0.907 244 Q CA 0.294 56.176 55.803 0.130 0.000 0.948 244 Q CB -0.314 28.476 28.738 0.087 0.000 1.033 244 Q HN 0.164 nan 8.270 nan 0.000 0.471 245 D N -0.330 120.138 120.400 0.114 0.000 2.388 245 D HA 0.086 4.746 4.640 0.034 0.000 0.208 245 D C -0.290 175.915 176.300 -0.159 0.000 1.035 245 D CA 0.413 54.374 54.000 -0.065 0.000 0.875 245 D CB 0.352 41.042 40.800 -0.182 0.000 0.984 245 D HN 0.215 nan 8.370 nan 0.000 0.508 246 Y N 0.405 120.729 120.300 0.040 0.000 2.518 246 Y HA 0.379 4.950 4.550 0.035 0.000 0.332 246 Y C 1.762 177.678 175.900 0.028 0.000 1.276 246 Y CA -0.533 57.585 58.100 0.031 0.000 1.418 246 Y CB 1.039 39.517 38.460 0.029 0.000 1.527 246 Y HN -0.440 nan 8.280 nan 0.000 0.549 247 K N -0.200 120.329 120.400 0.215 0.000 2.367 247 K HA 0.118 4.458 4.320 0.034 0.000 0.198 247 K C -0.117 176.541 176.600 0.097 0.000 1.132 247 K CA 0.059 56.417 56.287 0.119 0.000 0.941 247 K CB 0.359 32.909 32.500 0.083 0.000 1.052 247 K HN 0.478 nan 8.250 nan 0.000 0.507 248 K N 2.786 123.244 120.400 0.097 0.000 2.126 248 K HA 0.242 4.583 4.320 0.034 0.000 0.257 248 K C -2.506 174.106 176.600 0.021 0.000 1.007 248 K CA -1.705 54.608 56.287 0.043 0.000 0.928 248 K CB -0.113 32.399 32.500 0.020 0.000 1.013 248 K HN -0.200 nan 8.250 nan 0.000 0.473 249 P HA -0.056 nan 4.420 nan 0.000 0.266 249 P C 0.589 177.866 177.300 -0.038 0.000 1.195 249 P CA -0.225 62.875 63.100 -0.001 0.000 0.768 249 P CB 0.547 32.245 31.700 -0.002 0.000 0.838 250 I N 2.719 123.279 120.570 -0.017 0.000 2.264 250 I HA -0.295 3.895 4.170 0.034 0.000 0.248 250 I C 2.418 178.509 176.117 -0.042 0.000 1.111 250 I CA 1.688 62.958 61.300 -0.050 0.000 1.382 250 I CB -0.681 37.344 38.000 0.042 0.000 1.060 250 I HN 0.414 nan 8.210 nan 0.000 0.418 251 Q N 0.031 119.834 119.800 0.005 0.000 2.226 251 Q HA -0.244 4.116 4.340 0.034 0.000 0.204 251 Q C 1.778 177.751 176.000 -0.045 0.000 0.975 251 Q CA 1.720 57.523 55.803 -0.001 0.000 0.866 251 Q CB -0.831 27.902 28.738 -0.008 0.000 0.915 251 Q HN 0.621 nan 8.270 nan 0.000 0.440 252 E N 0.646 120.809 120.200 -0.061 0.000 2.047 252 E HA -0.102 4.269 4.350 0.034 0.000 0.191 252 E C 2.289 178.827 176.600 -0.104 0.000 0.987 252 E CA 1.361 57.718 56.400 -0.071 0.000 0.799 252 E CB 0.070 29.733 29.700 -0.061 0.000 0.752 252 E HN 0.211 nan 8.360 nan 0.000 0.449 253 V N 1.746 121.557 119.914 -0.171 0.000 2.287 253 V HA -0.273 3.867 4.120 0.034 0.000 0.248 253 V C 2.422 178.412 176.094 -0.174 0.000 1.053 253 V CA 1.566 63.709 62.300 -0.262 0.000 1.027 253 V CB -0.499 30.986 31.823 -0.563 0.000 0.646 253 V HN 0.241 nan 8.190 nan 0.000 0.447 254 L N -0.536 120.607 121.223 -0.134 0.000 2.093 254 L HA -0.155 4.206 4.340 0.034 0.000 0.208 254 L C 2.637 179.470 176.870 -0.062 0.000 1.085 254 L CA 1.846 56.635 54.840 -0.086 0.000 0.755 254 L CB -1.004 41.031 42.059 -0.040 0.000 0.904 254 L HN 0.332 nan 8.230 nan 0.000 0.435 255 T N -0.556 113.962 114.554 -0.061 0.000 2.708 255 T HA -0.199 4.172 4.350 0.034 0.000 0.266 255 T C 1.755 176.423 174.700 -0.055 0.000 1.037 255 T CA 1.543 63.608 62.100 -0.059 0.000 1.146 255 T CB -0.151 68.680 68.868 -0.061 0.000 0.865 255 T HN 0.401 nan 8.240 nan 0.000 0.435 256 E N 0.540 120.705 120.200 -0.057 0.000 2.106 256 E HA -0.034 4.337 4.350 0.034 0.000 0.192 256 E C 2.274 178.851 176.600 -0.038 0.000 0.984 256 E CA 0.932 57.305 56.400 -0.045 0.000 0.806 256 E CB -0.182 29.491 29.700 -0.045 0.000 0.750 256 E HN 0.468 nan 8.360 nan 0.000 0.458 257 M N 0.615 120.186 119.600 -0.048 0.000 2.059 257 M HA -0.158 4.343 4.480 0.034 0.000 0.259 257 M C 2.576 178.860 176.300 -0.027 0.000 1.072 257 M CA 1.814 57.092 55.300 -0.036 0.000 1.117 257 M CB -0.346 32.224 32.600 -0.050 0.000 1.320 257 M HN 0.102 nan 8.290 nan 0.000 0.408 258 S N -0.369 115.312 115.700 -0.032 0.000 2.555 258 S HA -0.047 4.444 4.470 0.034 0.000 0.230 258 S C 0.448 175.033 174.600 -0.024 0.000 0.978 258 S CA 0.256 58.442 58.200 -0.023 0.000 0.934 258 S CB -0.514 62.670 63.200 -0.027 0.000 0.766 258 S HN 0.549 nan 8.310 nan 0.000 0.533 259 N N 1.305 119.988 118.700 -0.029 0.000 2.699 259 N HA -0.136 4.624 4.740 0.034 0.000 0.257 259 N C 0.566 176.052 175.510 -0.040 0.000 1.077 259 N CA 0.845 53.879 53.050 -0.028 0.000 0.702 259 N CB -1.703 36.775 38.487 -0.014 0.000 0.886 259 N HN 1.091 nan 8.380 nan 0.000 0.549 260 G N -1.372 107.394 108.800 -0.057 0.000 2.138 260 G HA2 0.298 4.279 3.960 0.034 0.000 0.193 260 G HA3 0.298 4.279 3.960 0.034 0.000 0.193 260 G C 0.403 175.231 174.900 -0.120 0.000 0.998 260 G CA 0.515 45.566 45.100 -0.082 0.000 0.668 260 G HN 1.656 nan 8.290 nan 0.000 0.516 261 G N -2.161 106.578 108.800 -0.102 0.000 2.674 261 G HA2 0.456 4.436 3.960 0.034 0.000 0.686 261 G HA3 0.456 4.436 3.960 0.034 0.000 0.686 261 G C 0.161 174.995 174.900 -0.110 0.000 1.195 261 G CA 0.150 45.176 45.100 -0.123 0.000 0.776 261 G HN 1.969 nan 8.290 nan 0.000 0.654 262 V N -0.874 118.991 119.914 -0.082 0.000 3.214 262 V HA 0.623 4.763 4.120 0.034 0.000 0.306 262 V C 1.150 177.173 176.094 -0.119 0.000 1.078 262 V CA 0.625 62.896 62.300 -0.049 0.000 1.077 262 V CB 1.512 33.345 31.823 0.017 0.000 1.121 262 V HN 0.745 nan 8.190 nan 0.000 0.468 263 D N 0.185 120.516 120.400 -0.113 0.000 2.137 263 D HA 0.096 4.757 4.640 0.034 0.000 0.202 263 D C -0.160 175.701 176.300 -0.731 0.000 0.970 263 D CA 1.828 55.598 54.000 -0.383 0.000 0.837 263 D CB 0.173 40.747 40.800 -0.377 0.000 0.981 263 D HN 0.539 nan 8.370 nan 0.000 0.475 264 F N 0.232 120.186 119.950 0.006 0.000 2.547 264 F HA 0.240 4.787 4.527 0.032 0.000 0.316 264 F C 0.072 175.799 175.800 -0.121 0.000 1.121 264 F CA -1.016 56.917 58.000 -0.112 0.000 0.911 264 F CB 2.065 41.022 39.000 -0.072 0.000 1.179 264 F HN -0.310 nan 8.300 nan 0.000 0.443 265 S N 1.734 117.371 115.700 -0.106 0.000 2.536 265 S HA 0.867 5.358 4.470 0.034 0.000 0.298 265 S C -1.321 173.148 174.600 -0.218 0.000 1.083 265 S CA -0.679 57.549 58.200 0.046 0.000 0.995 265 S CB 1.575 64.851 63.200 0.126 0.000 1.058 265 S HN 0.353 nan 8.310 nan 0.000 0.488 266 F N 0.658 120.783 119.950 0.292 0.000 2.539 266 F HA 0.464 5.013 4.527 0.036 0.000 0.318 266 F C 0.205 176.162 175.800 0.261 0.000 1.135 266 F CA -0.618 57.511 58.000 0.214 0.000 0.915 266 F CB 1.975 41.066 39.000 0.151 0.000 1.176 266 F HN 0.580 nan 8.300 nan 0.000 0.440 267 E N 3.307 123.682 120.200 0.291 0.000 2.055 267 E HA 0.372 4.742 4.350 0.034 0.000 0.274 267 E C -0.956 175.774 176.600 0.217 0.000 0.949 267 E CA -0.144 56.371 56.400 0.192 0.000 0.775 267 E CB 1.404 31.140 29.700 0.061 0.000 1.097 267 E HN 0.477 nan 8.360 nan 0.000 0.404 268 V N 6.948 127.010 119.914 0.248 0.000 2.699 268 V HA 0.264 4.404 4.120 0.034 0.000 0.311 268 V C 0.772 176.973 176.094 0.177 0.000 1.160 268 V CA -0.037 62.376 62.300 0.189 0.000 1.313 268 V CB -0.387 31.533 31.823 0.162 0.000 1.553 268 V HN 0.605 nan 8.190 nan 0.000 0.630 269 I N 0.427 121.101 120.570 0.173 0.000 3.746 269 I HA 0.565 4.755 4.170 0.034 0.000 0.262 269 I C 1.501 177.721 176.117 0.171 0.000 1.153 269 I CA 0.642 62.044 61.300 0.169 0.000 1.395 269 I CB 0.678 38.780 38.000 0.171 0.000 1.589 269 I HN 0.463 nan 8.210 nan 0.000 0.441 270 G N 2.501 111.378 108.800 0.130 0.000 2.337 270 G HA2 -0.101 3.880 3.960 0.034 0.000 0.134 270 G HA3 -0.101 3.880 3.960 0.034 0.000 0.134 270 G C -0.306 174.622 174.900 0.046 0.000 1.052 270 G CA -0.680 44.476 45.100 0.093 0.000 0.737 270 G HN 0.215 nan 8.290 nan 0.000 0.485 271 R N -0.625 119.904 120.500 0.049 0.000 2.621 271 R HA 0.606 4.966 4.340 0.034 0.000 0.292 271 R C 1.447 177.762 176.300 0.024 0.000 0.969 271 R CA -1.003 55.118 56.100 0.035 0.000 0.887 271 R CB 1.395 31.727 30.300 0.053 0.000 1.180 271 R HN 0.082 nan 8.270 nan 0.000 0.450 272 L N 1.579 122.813 121.223 0.018 0.000 2.083 272 L HA -0.224 4.137 4.340 0.034 0.000 0.209 272 L C 1.866 178.754 176.870 0.030 0.000 1.083 272 L CA 1.371 56.226 54.840 0.025 0.000 0.752 272 L CB -0.394 41.676 42.059 0.019 0.000 0.899 272 L HN 0.752 nan 8.230 nan 0.000 0.433 273 D N -0.559 119.853 120.400 0.021 0.000 2.097 273 D HA -0.186 4.474 4.640 0.034 0.000 0.197 273 D C 1.891 178.180 176.300 -0.017 0.000 0.984 273 D CA 2.008 56.014 54.000 0.011 0.000 0.826 273 D CB -0.869 39.943 40.800 0.020 0.000 0.973 273 D HN 0.354 nan 8.370 nan 0.000 0.460 274 T N -1.401 113.141 114.554 -0.019 0.000 2.995 274 T HA 0.006 4.377 4.350 0.034 0.000 0.269 274 T C 2.219 176.787 174.700 -0.221 0.000 1.091 274 T CA 0.660 62.697 62.100 -0.104 0.000 1.128 274 T CB -0.339 68.523 68.868 -0.010 0.000 0.891 274 T HN 0.079 nan 8.240 nan 0.000 0.492 275 M N 0.871 120.431 119.600 -0.066 0.000 2.099 275 M HA -0.037 4.464 4.480 0.034 0.000 0.262 275 M C 2.445 178.771 176.300 0.043 0.000 1.067 275 M CA 1.249 56.568 55.300 0.030 0.000 1.124 275 M CB -0.517 32.164 32.600 0.134 0.000 1.353 275 M HN 0.144 nan 8.290 nan 0.000 0.410 276 V N -0.172 119.746 119.914 0.007 0.000 2.358 276 V HA -0.232 3.908 4.120 0.034 0.000 0.246 276 V C 2.284 178.255 176.094 -0.205 0.000 1.047 276 V CA 2.183 64.425 62.300 -0.096 0.000 1.035 276 V CB -1.160 30.630 31.823 -0.055 0.000 0.658 276 V HN 0.498 nan 8.190 nan 0.000 0.452 277 T N 0.538 114.969 114.554 -0.206 0.000 2.788 277 T HA -0.156 4.214 4.350 0.034 0.000 0.268 277 T C 2.069 176.554 174.700 -0.359 0.000 1.044 277 T CA 1.620 63.583 62.100 -0.228 0.000 1.139 277 T CB -0.410 68.355 68.868 -0.171 0.000 0.867 277 T HN 0.575 nan 8.240 nan 0.000 0.454 278 A N 1.139 123.585 122.820 -0.624 0.000 1.933 278 A HA 0.011 4.352 4.320 0.034 0.000 0.218 278 A C 2.227 179.650 177.584 -0.268 0.000 1.175 278 A CA 1.188 52.875 52.037 -0.582 0.000 0.628 278 A CB -0.733 17.934 19.000 -0.555 0.000 0.814 278 A HN 0.408 nan 8.150 nan 0.000 0.444 279 L N 0.177 121.197 121.223 -0.339 0.000 2.017 279 L HA -0.108 4.253 4.340 0.034 0.000 0.208 279 L C 2.525 179.172 176.870 -0.371 0.000 1.073 279 L CA 2.699 57.236 54.840 -0.505 0.000 0.745 279 L CB -0.712 40.742 42.059 -1.009 0.000 0.894 279 L HN 0.301 nan 8.230 nan 0.000 0.432 280 S N -0.793 114.724 115.700 -0.305 0.000 2.383 280 S HA -0.250 4.240 4.470 0.034 0.000 0.229 280 S C 2.189 176.699 174.600 -0.151 0.000 1.030 280 S CA 1.363 59.434 58.200 -0.216 0.000 1.002 280 S CB -1.268 61.833 63.200 -0.166 0.000 0.829 280 S HN 0.822 nan 8.310 nan 0.000 0.467 281 C N 2.386 121.630 119.300 -0.093 0.000 2.437 281 C HA 0.172 4.652 4.460 0.034 0.000 0.283 281 C C 1.632 176.584 174.990 -0.063 0.000 1.424 281 C CA -1.028 57.978 59.018 -0.021 0.000 1.782 281 C CB -2.367 25.459 27.740 0.144 0.000 1.833 281 C HN 0.691 nan 8.230 nan 0.000 0.532 282 C N 0.996 120.224 119.300 -0.120 0.000 2.466 282 C HA 0.417 4.898 4.460 0.034 0.000 0.379 282 C C 0.572 175.423 174.990 -0.231 0.000 1.251 282 C CA -0.710 58.209 59.018 -0.165 0.000 2.263 282 C CB 0.089 27.719 27.740 -0.183 0.000 2.511 282 C HN 0.662 nan 8.230 nan 0.000 0.573 283 Q N 2.154 121.768 119.800 -0.310 0.000 2.262 283 Q HA -0.044 4.317 4.340 0.034 0.000 0.298 283 Q C 1.532 177.287 176.000 -0.409 0.000 1.083 283 Q CA 1.096 56.636 55.803 -0.438 0.000 0.962 283 Q CB 0.600 28.862 28.738 -0.794 0.000 1.104 283 Q HN 1.054 nan 8.270 nan 0.000 0.376 284 E N 3.345 123.360 120.200 -0.309 0.000 2.187 284 E HA -0.236 4.135 4.350 0.034 0.000 0.199 284 E C 0.825 177.299 176.600 -0.211 0.000 1.004 284 E CA 1.597 57.857 56.400 -0.233 0.000 0.813 284 E CB -0.050 29.543 29.700 -0.178 0.000 0.736 284 E HN 0.564 nan 8.360 nan 0.000 0.468 285 A N -0.223 122.437 122.820 -0.266 0.000 2.308 285 A HA 0.152 4.492 4.320 0.034 0.000 0.217 285 A C 0.484 178.060 177.584 -0.014 0.000 1.216 285 A CA 0.316 52.274 52.037 -0.131 0.000 0.864 285 A CB -0.123 18.841 19.000 -0.060 0.000 0.902 285 A HN 0.600 nan 8.150 nan 0.000 0.499 286 Y N -4.664 115.576 120.300 -0.100 0.000 3.159 286 Y HA 0.413 4.985 4.550 0.036 0.000 0.294 286 Y C 0.224 176.023 175.900 -0.170 0.000 1.027 286 Y CA -1.192 56.840 58.100 -0.112 0.000 1.298 286 Y CB -0.772 37.628 38.460 -0.100 0.000 1.336 286 Y HN 0.081 nan 8.280 nan 0.000 0.597 287 G N 1.178 109.856 108.800 -0.203 0.000 2.444 287 G HA2 0.538 4.518 3.960 0.034 0.000 0.268 287 G HA3 0.538 4.518 3.960 0.034 0.000 0.268 287 G C -1.061 173.735 174.900 -0.174 0.000 1.203 287 G CA -0.531 44.427 45.100 -0.236 0.000 0.835 287 G HN 0.143 nan 8.290 nan 0.000 0.543 288 V N 0.826 120.610 119.914 -0.217 0.000 2.459 288 V HA 0.613 4.753 4.120 0.034 0.000 0.295 288 V C 0.153 176.200 176.094 -0.078 0.000 1.029 288 V CA -0.682 61.574 62.300 -0.074 0.000 0.874 288 V CB 1.546 33.420 31.823 0.085 0.000 0.985 288 V HN 0.739 nan 8.190 nan 0.000 0.438 289 S N 3.722 119.403 115.700 -0.031 0.000 2.532 289 S HA 0.785 5.276 4.470 0.034 0.000 0.299 289 S C -1.008 173.639 174.600 0.079 0.000 1.105 289 S CA -0.439 57.743 58.200 -0.029 0.000 1.018 289 S CB 1.552 64.730 63.200 -0.038 0.000 1.021 289 S HN 0.479 nan 8.310 nan 0.000 0.483 290 V N 6.233 126.107 119.914 -0.066 0.000 2.487 290 V HA 0.507 4.647 4.120 0.034 0.000 0.298 290 V C -0.344 175.795 176.094 0.075 0.000 1.028 290 V CA -0.673 61.628 62.300 0.000 0.000 0.860 290 V CB 1.635 33.437 31.823 -0.034 0.000 0.991 290 V HN 0.845 nan 8.190 nan 0.000 0.427 291 I N 4.857 125.447 120.570 0.034 0.000 2.301 291 I HA 0.215 4.406 4.170 0.034 0.000 0.292 291 I C 0.781 176.914 176.117 0.026 0.000 1.046 291 I CA 0.041 61.355 61.300 0.023 0.000 1.282 291 I CB 1.536 39.474 38.000 -0.102 0.000 1.409 291 I HN 0.435 nan 8.210 nan 0.000 0.484 292 V N 5.320 125.287 119.914 0.088 0.000 2.922 292 V HA 0.127 4.267 4.120 0.034 0.000 0.242 292 V C 1.394 177.538 176.094 0.082 0.000 1.094 292 V CA 0.307 62.658 62.300 0.085 0.000 1.106 292 V CB -0.069 31.827 31.823 0.121 0.000 0.799 292 V HN 0.830 nan 8.190 nan 0.000 0.474 293 G N 0.945 109.804 108.800 0.098 0.000 2.365 293 G HA2 0.350 4.331 3.960 0.034 0.000 0.249 293 G HA3 0.350 4.331 3.960 0.034 0.000 0.249 293 G C -0.332 174.616 174.900 0.079 0.000 1.288 293 G CA -0.014 45.155 45.100 0.115 0.000 0.887 293 G HN 0.103 nan 8.290 nan 0.000 0.524 294 V N 6.310 126.293 119.914 0.116 0.000 2.470 294 V HA 0.147 4.287 4.120 0.034 0.000 0.276 294 V C -1.166 174.901 176.094 -0.045 0.000 1.040 294 V CA -1.023 61.307 62.300 0.050 0.000 1.008 294 V CB 1.009 32.905 31.823 0.122 0.000 0.990 294 V HN 0.695 nan 8.190 nan 0.000 0.477 295 P HA 0.258 nan 4.420 nan 0.000 0.274 295 P C -2.655 174.577 177.300 -0.112 0.000 1.231 295 P CA -1.723 61.330 63.100 -0.078 0.000 0.790 295 P CB 0.295 31.958 31.700 -0.060 0.000 0.951 296 P HA 0.035 nan 4.420 nan 0.000 0.271 296 P C -0.126 177.139 177.300 -0.058 0.000 1.220 296 P CA 0.215 63.259 63.100 -0.094 0.000 0.768 296 P CB 0.146 31.808 31.700 -0.063 0.000 0.848 297 D N 2.670 123.041 120.400 -0.049 0.000 2.648 297 D HA -0.102 4.558 4.640 0.034 0.000 0.229 297 D C 0.366 176.655 176.300 -0.018 0.000 1.119 297 D CA 1.282 55.267 54.000 -0.025 0.000 0.850 297 D CB -0.016 40.775 40.800 -0.014 0.000 1.169 297 D HN 0.342 nan 8.370 nan 0.000 0.489 298 S N 0.482 116.174 115.700 -0.013 0.000 3.146 298 S HA -0.295 4.196 4.470 0.034 0.000 0.285 298 S C 0.035 174.627 174.600 -0.012 0.000 1.293 298 S CA 0.924 59.118 58.200 -0.010 0.000 1.137 298 S CB -1.477 61.720 63.200 -0.006 0.000 1.357 298 S HN 0.762 nan 8.310 nan 0.000 0.678 299 Q N 1.134 120.924 119.800 -0.017 0.000 2.278 299 Q HA 0.417 4.777 4.340 0.034 0.000 0.257 299 Q C 0.020 176.011 176.000 -0.016 0.000 0.928 299 Q CA -0.219 55.575 55.803 -0.015 0.000 0.932 299 Q CB 0.783 29.512 28.738 -0.015 0.000 1.221 299 Q HN 0.389 nan 8.270 nan 0.000 0.434 300 N N 2.042 120.737 118.700 -0.008 0.000 2.487 300 N HA 0.373 5.133 4.740 0.034 0.000 0.292 300 N C -1.029 174.486 175.510 0.008 0.000 1.108 300 N CA -0.535 52.512 53.050 -0.005 0.000 0.956 300 N CB 1.078 39.565 38.487 -0.001 0.000 1.176 300 N HN 0.304 nan 8.380 nan 0.000 0.484 301 L N -0.575 120.660 121.223 0.020 0.000 2.309 301 L HA 0.573 4.933 4.340 0.034 0.000 0.282 301 L C 0.173 177.080 176.870 0.062 0.000 1.036 301 L CA -0.354 54.516 54.840 0.050 0.000 0.806 301 L CB 1.589 43.701 42.059 0.088 0.000 1.220 301 L HN 0.212 nan 8.230 nan 0.000 0.429 302 S N 3.798 119.528 115.700 0.050 0.000 2.429 302 S HA 0.865 5.355 4.470 0.034 0.000 0.302 302 S C -0.341 174.283 174.600 0.040 0.000 1.115 302 S CA -0.605 57.619 58.200 0.040 0.000 1.095 302 S CB 0.356 63.568 63.200 0.021 0.000 0.987 302 S HN 0.744 nan 8.310 nan 0.000 0.474 303 M N 3.375 123.001 119.600 0.044 0.000 2.575 303 M HA 0.558 5.058 4.480 0.034 0.000 0.284 303 M C -0.908 175.385 176.300 -0.012 0.000 1.253 303 M CA -0.691 54.612 55.300 0.006 0.000 0.861 303 M CB 0.991 33.600 32.600 0.016 0.000 1.733 303 M HN 0.346 nan 8.290 nan 0.000 0.462 304 N N 1.902 120.571 118.700 -0.052 0.000 2.419 304 N HA 0.453 5.213 4.740 0.034 0.000 0.264 304 N C -1.843 173.631 175.510 -0.060 0.000 1.031 304 N CA -1.741 51.280 53.050 -0.048 0.000 0.951 304 N CB 1.338 39.790 38.487 -0.058 0.000 1.101 304 N HN 0.529 nan 8.380 nan 0.000 0.488 305 P HA -0.199 nan 4.420 nan 0.000 0.221 305 P C 1.204 178.475 177.300 -0.049 0.000 1.145 305 P CA 0.969 64.053 63.100 -0.025 0.000 0.795 305 P CB 0.188 31.886 31.700 -0.002 0.000 0.775 306 M N -0.794 118.773 119.600 -0.056 0.000 2.346 306 M HA -0.076 4.424 4.480 0.034 0.000 0.263 306 M C 2.123 178.368 176.300 -0.091 0.000 1.064 306 M CA 1.009 56.272 55.300 -0.063 0.000 1.083 306 M CB -1.439 31.127 32.600 -0.057 0.000 1.399 306 M HN 0.009 nan 8.290 nan 0.000 0.435 307 L N -1.077 120.070 121.223 -0.126 0.000 2.083 307 L HA -0.231 4.130 4.340 0.034 0.000 0.209 307 L C 2.216 178.987 176.870 -0.166 0.000 1.083 307 L CA 1.000 55.732 54.840 -0.181 0.000 0.752 307 L CB -0.607 41.287 42.059 -0.274 0.000 0.899 307 L HN 0.273 nan 8.230 nan 0.000 0.433 308 L N -1.079 120.070 121.223 -0.123 0.000 2.102 308 L HA -0.137 4.223 4.340 0.034 0.000 0.202 308 L C 2.467 179.307 176.870 -0.050 0.000 1.076 308 L CA 0.682 55.478 54.840 -0.073 0.000 0.761 308 L CB -0.414 41.635 42.059 -0.016 0.000 0.921 308 L HN 0.165 nan 8.230 nan 0.000 0.444 309 L N 0.142 121.340 121.223 -0.043 0.000 2.089 309 L HA -0.278 4.082 4.340 0.034 0.000 0.213 309 L C 2.876 179.723 176.870 -0.038 0.000 1.079 309 L CA 1.856 56.677 54.840 -0.032 0.000 0.758 309 L CB -0.446 41.595 42.059 -0.029 0.000 0.891 309 L HN 0.458 nan 8.230 nan 0.000 0.433 310 S N -1.262 114.404 115.700 -0.057 0.000 2.399 310 S HA -0.069 4.421 4.470 0.034 0.000 0.231 310 S C 1.483 176.051 174.600 -0.054 0.000 1.022 310 S CA 1.039 59.202 58.200 -0.061 0.000 0.983 310 S CB 0.072 63.221 63.200 -0.085 0.000 0.803 310 S HN 0.587 nan 8.310 nan 0.000 0.480 311 G N 0.232 108.998 108.800 -0.056 0.000 2.870 311 G HA2 -0.042 3.938 3.960 0.034 0.000 0.216 311 G HA3 -0.042 3.938 3.960 0.034 0.000 0.216 311 G C 0.031 174.902 174.900 -0.048 0.000 0.973 311 G CA -0.709 44.369 45.100 -0.036 0.000 0.807 311 G HN 0.394 nan 8.290 nan 0.000 0.573 312 R N 0.647 121.094 120.500 -0.088 0.000 2.694 312 R HA 0.498 4.858 4.340 0.034 0.000 0.268 312 R C -0.437 175.835 176.300 -0.048 0.000 1.061 312 R CA 0.691 56.726 56.100 -0.109 0.000 1.133 312 R CB 0.417 30.606 30.300 -0.185 0.000 1.020 312 R HN 0.113 nan 8.270 nan 0.000 0.475 313 T N 1.720 116.257 114.554 -0.029 0.000 2.809 313 T HA 0.197 4.568 4.350 0.034 0.000 0.284 313 T C -1.316 173.456 174.700 0.120 0.000 0.992 313 T CA -0.521 61.606 62.100 0.046 0.000 0.957 313 T CB 0.745 69.641 68.868 0.045 0.000 0.942 313 T HN 0.374 nan 8.240 nan 0.000 0.439 314 W N 4.127 125.396 121.300 -0.050 0.000 2.475 314 W HA 0.622 5.270 4.660 -0.019 0.000 0.317 314 W C -0.437 176.052 176.519 -0.050 0.000 1.046 314 W CA -1.582 55.727 57.345 -0.060 0.000 1.215 314 W CB 0.901 30.326 29.460 -0.059 0.000 1.335 314 W HN 0.576 nan 8.180 nan 0.000 0.471 315 K N 2.587 123.067 120.400 0.134 0.000 2.466 315 K HA 0.898 5.238 4.320 0.034 0.000 0.260 315 K C -0.265 176.254 176.600 -0.136 0.000 1.011 315 K CA -1.093 55.173 56.287 -0.035 0.000 0.871 315 K CB 2.365 34.871 32.500 0.009 0.000 1.404 315 K HN 0.509 nan 8.250 nan 0.000 0.450 316 G N -0.451 108.262 108.800 -0.145 0.000 2.684 316 G HA2 0.810 4.790 3.960 0.034 0.000 0.290 316 G HA3 0.810 4.790 3.960 0.034 0.000 0.290 316 G C -1.856 172.964 174.900 -0.133 0.000 1.425 316 G CA -0.588 44.417 45.100 -0.158 0.000 0.822 316 G HN 0.660 nan 8.290 nan 0.000 0.482 317 A N -0.286 122.456 122.820 -0.131 0.000 2.590 317 A HA 0.612 4.952 4.320 0.034 0.000 0.294 317 A C -1.780 175.739 177.584 -0.109 0.000 1.046 317 A CA -0.545 51.410 52.037 -0.136 0.000 0.684 317 A CB 1.046 19.985 19.000 -0.102 0.000 1.279 317 A HN 0.784 nan 8.150 nan 0.000 0.415 318 I N 1.415 121.915 120.570 -0.117 0.000 2.412 318 I HA 0.475 4.665 4.170 0.034 0.000 0.296 318 I C 0.574 176.810 176.117 0.198 0.000 0.987 318 I CA -0.179 61.141 61.300 0.033 0.000 1.180 318 I CB 0.893 38.841 38.000 -0.086 0.000 1.340 318 I HN 1.046 nan 8.210 nan 0.000 0.455 319 F N 5.621 125.661 119.950 0.149 0.000 3.093 319 F HA -0.259 4.287 4.527 0.033 0.000 0.287 319 F C 1.255 177.087 175.800 0.052 0.000 0.882 319 F CA 1.060 59.145 58.000 0.141 0.000 1.063 319 F CB -1.089 37.865 39.000 -0.077 0.000 1.097 319 F HN 0.897 nan 8.300 nan 0.000 0.604 320 G N -0.042 108.660 108.800 -0.162 0.000 2.225 320 G HA2 0.092 4.073 3.960 0.034 0.000 0.267 320 G HA3 0.092 4.073 3.960 0.034 0.000 0.267 320 G C 2.129 176.645 174.900 -0.640 0.000 1.024 320 G CA 1.099 45.917 45.100 -0.470 0.000 0.784 320 G HN 2.301 nan 8.290 nan 0.000 0.507 321 G N -2.035 106.609 108.800 -0.261 0.000 2.189 321 G HA2 -0.238 3.742 3.960 0.034 0.000 0.267 321 G HA3 -0.238 3.742 3.960 0.034 0.000 0.267 321 G C 0.389 175.250 174.900 -0.065 0.000 0.975 321 G CA 0.621 45.621 45.100 -0.166 0.000 0.644 321 G HN 1.204 nan 8.290 nan 0.000 0.537 322 F N 1.128 121.150 119.950 0.120 0.000 2.495 322 F HA 0.395 4.943 4.527 0.036 0.000 0.365 322 F C 1.329 177.291 175.800 0.271 0.000 1.090 322 F CA -0.537 57.577 58.000 0.189 0.000 1.235 322 F CB 0.822 39.923 39.000 0.169 0.000 1.119 322 F HN -0.095 nan 8.300 nan 0.000 0.562 323 K N 2.972 123.597 120.400 0.375 0.000 2.110 323 K HA 0.056 4.396 4.320 0.034 0.000 0.260 323 K C 1.316 178.024 176.600 0.181 0.000 1.126 323 K CA 0.163 56.575 56.287 0.209 0.000 1.005 323 K CB 0.195 32.781 32.500 0.143 0.000 1.336 323 K HN 0.859 nan 8.250 nan 0.000 0.369 324 S N 2.721 118.482 115.700 0.102 0.000 2.433 324 S HA -0.401 4.090 4.470 0.034 0.000 0.276 324 S C 1.903 176.476 174.600 -0.046 0.000 1.122 324 S CA 1.952 60.075 58.200 -0.129 0.000 1.277 324 S CB -0.294 62.574 63.200 -0.553 0.000 1.198 324 S HN 0.671 nan 8.310 nan 0.000 0.440 325 K N 0.985 121.349 120.400 -0.059 0.000 2.148 325 K HA -0.108 4.232 4.320 0.034 0.000 0.204 325 K C 1.440 178.048 176.600 0.013 0.000 1.050 325 K CA 1.647 57.917 56.287 -0.029 0.000 0.942 325 K CB -0.234 32.243 32.500 -0.038 0.000 0.724 325 K HN 0.450 nan 8.250 nan 0.000 0.446 326 D N -0.714 119.707 120.400 0.035 0.000 2.213 326 D HA -0.015 4.645 4.640 0.034 0.000 0.205 326 D C 1.674 178.009 176.300 0.058 0.000 0.961 326 D CA 0.801 54.829 54.000 0.046 0.000 0.853 326 D CB 0.203 41.036 40.800 0.055 0.000 0.967 326 D HN 0.084 nan 8.370 nan 0.000 0.496 327 S N -0.205 115.545 115.700 0.083 0.000 2.387 327 S HA -0.026 4.464 4.470 0.034 0.000 0.221 327 S C 2.327 176.949 174.600 0.037 0.000 1.041 327 S CA 0.148 58.379 58.200 0.051 0.000 0.959 327 S CB -0.185 63.057 63.200 0.070 0.000 0.843 327 S HN 0.020 nan 8.310 nan 0.000 0.488 328 V N 3.361 123.341 119.914 0.110 0.000 2.250 328 V HA -0.172 3.969 4.120 0.034 0.000 0.250 328 V C -0.805 175.337 176.094 0.080 0.000 1.060 328 V CA 2.081 64.457 62.300 0.125 0.000 1.030 328 V CB -1.740 30.166 31.823 0.139 0.000 0.643 328 V HN 0.335 nan 8.190 nan 0.000 0.445 329 P HA -0.139 nan 4.420 nan 0.000 0.218 329 P C 1.626 178.957 177.300 0.051 0.000 1.149 329 P CA 1.322 64.450 63.100 0.047 0.000 0.817 329 P CB 0.020 31.741 31.700 0.034 0.000 0.785 330 K N -0.629 119.800 120.400 0.049 0.000 2.103 330 K HA 0.017 4.358 4.320 0.034 0.000 0.204 330 K C 1.900 178.551 176.600 0.084 0.000 1.052 330 K CA 0.848 57.166 56.287 0.052 0.000 0.945 330 K CB -0.693 31.832 32.500 0.042 0.000 0.722 330 K HN 0.032 nan 8.250 nan 0.000 0.443 331 L N -0.300 120.977 121.223 0.089 0.000 2.109 331 L HA -0.141 4.220 4.340 0.034 0.000 0.207 331 L C 2.065 179.110 176.870 0.292 0.000 1.086 331 L CA 0.641 55.605 54.840 0.208 0.000 0.760 331 L CB -0.298 41.819 42.059 0.098 0.000 0.910 331 L HN -0.009 nan 8.230 nan 0.000 0.437 332 V N 0.151 120.162 119.914 0.162 0.000 2.295 332 V HA -0.292 3.848 4.120 0.034 0.000 0.246 332 V C 2.787 178.935 176.094 0.090 0.000 1.049 332 V CA 1.810 64.189 62.300 0.131 0.000 1.024 332 V CB -0.919 30.954 31.823 0.084 0.000 0.648 332 V HN 0.477 nan 8.190 nan 0.000 0.447 333 A N 0.183 123.036 122.820 0.055 0.000 1.908 333 A HA -0.295 4.045 4.320 0.034 0.000 0.218 333 A C 1.910 179.466 177.584 -0.046 0.000 1.181 333 A CA 2.336 54.377 52.037 0.006 0.000 0.627 333 A CB -0.734 18.274 19.000 0.015 0.000 0.818 333 A HN 0.563 nan 8.150 nan 0.000 0.445 334 D N -1.506 118.882 120.400 -0.020 0.000 2.178 334 D HA -0.090 4.570 4.640 0.034 0.000 0.202 334 D C 1.462 177.481 176.300 -0.468 0.000 0.974 334 D CA 0.995 54.930 54.000 -0.108 0.000 0.841 334 D CB -0.325 40.555 40.800 0.133 0.000 0.953 334 D HN 0.493 nan 8.370 nan 0.000 0.478 335 F N 0.793 120.277 119.950 -0.775 0.000 2.259 335 F HA -0.074 4.473 4.527 0.035 0.000 0.298 335 F C 1.957 177.463 175.800 -0.491 0.000 1.088 335 F CA 0.914 58.308 58.000 -1.010 0.000 1.358 335 F CB -0.066 38.502 39.000 -0.719 0.000 1.040 335 F HN -0.160 nan 8.300 nan 0.000 0.505 336 M N 0.043 119.443 119.600 -0.334 0.000 2.175 336 M HA -0.054 4.447 4.480 0.034 0.000 0.264 336 M C 2.345 178.459 176.300 -0.309 0.000 1.063 336 M CA 1.470 56.593 55.300 -0.295 0.000 1.119 336 M CB -1.803 30.720 32.600 -0.128 0.000 1.377 336 M HN 0.290 nan 8.290 nan 0.000 0.415 337 A N -0.071 122.583 122.820 -0.276 0.000 2.169 337 A HA -0.014 4.326 4.320 0.034 0.000 0.212 337 A C 1.026 178.449 177.584 -0.268 0.000 1.153 337 A CA 0.480 52.387 52.037 -0.217 0.000 0.756 337 A CB -0.278 18.636 19.000 -0.143 0.000 0.813 337 A HN 0.573 nan 8.150 nan 0.000 0.471 338 K N -1.624 118.519 120.400 -0.427 0.000 3.218 338 K HA -0.180 4.161 4.320 0.034 0.000 0.276 338 K C 0.504 176.927 176.600 -0.296 0.000 1.173 338 K CA 1.036 57.058 56.287 -0.441 0.000 0.812 338 K CB -1.513 30.791 32.500 -0.327 0.000 1.275 338 K HN 0.589 nan 8.250 nan 0.000 0.504 339 K N -0.009 120.206 120.400 -0.309 0.000 2.228 339 K HA -0.027 4.313 4.320 0.034 0.000 0.202 339 K C 0.632 177.268 176.600 0.061 0.000 1.051 339 K CA 1.294 57.533 56.287 -0.080 0.000 0.960 339 K CB -0.013 32.504 32.500 0.028 0.000 0.743 339 K HN 0.357 nan 8.250 nan 0.000 0.458 340 F N -1.777 118.155 119.950 -0.031 0.000 2.643 340 F HA 0.713 5.261 4.527 0.036 0.000 0.314 340 F C -1.374 174.438 175.800 0.019 0.000 1.096 340 F CA -1.893 56.089 58.000 -0.029 0.000 0.953 340 F CB 1.184 40.087 39.000 -0.160 0.000 1.345 340 F HN -0.320 nan 8.300 nan 0.000 0.468 341 A N 2.014 125.015 122.820 0.303 0.000 2.330 341 A HA 0.697 5.038 4.320 0.034 0.000 0.313 341 A C -0.320 177.407 177.584 0.239 0.000 1.124 341 A CA -0.722 51.483 52.037 0.281 0.000 0.774 341 A CB 1.004 20.088 19.000 0.140 0.000 1.198 341 A HN 0.985 nan 8.150 nan 0.000 0.465 342 L N 0.893 122.257 121.223 0.234 0.000 2.375 342 L HA 0.018 4.378 4.340 0.034 0.000 0.215 342 L C 1.447 178.343 176.870 0.044 0.000 1.108 342 L CA 0.236 55.065 54.840 -0.018 0.000 0.830 342 L CB -0.160 41.690 42.059 -0.349 0.000 0.959 342 L HN 0.696 nan 8.230 nan 0.000 0.457 343 D N 0.954 121.415 120.400 0.102 0.000 2.149 343 D HA -0.168 4.493 4.640 0.034 0.000 0.194 343 D C -0.483 175.846 176.300 0.049 0.000 1.001 343 D CA 1.569 55.610 54.000 0.068 0.000 0.849 343 D CB -1.065 39.777 40.800 0.069 0.000 0.939 343 D HN 0.226 nan 8.370 nan 0.000 0.449 344 P HA -0.069 nan 4.420 nan 0.000 0.221 344 P C 1.475 178.806 177.300 0.051 0.000 1.145 344 P CA 0.768 63.901 63.100 0.055 0.000 0.795 344 P CB -0.019 31.725 31.700 0.072 0.000 0.775 345 L N -1.939 119.315 121.223 0.052 0.000 2.202 345 L HA 0.068 4.429 4.340 0.034 0.000 0.205 345 L C 1.188 178.078 176.870 0.035 0.000 1.083 345 L CA 0.162 55.031 54.840 0.049 0.000 0.790 345 L CB -0.614 41.479 42.059 0.056 0.000 0.942 345 L HN -0.138 nan 8.230 nan 0.000 0.452 346 I N 1.538 122.121 120.570 0.022 0.000 2.578 346 I HA -0.081 4.109 4.170 0.034 0.000 0.286 346 I C 1.325 177.440 176.117 -0.004 0.000 1.126 346 I CA 0.287 61.595 61.300 0.012 0.000 1.380 346 I CB 0.766 38.769 38.000 0.005 0.000 1.408 346 I HN 0.254 nan 8.210 nan 0.000 0.532 347 T N 0.720 115.277 114.554 0.004 0.000 2.964 347 T HA 0.192 4.562 4.350 0.034 0.000 0.249 347 T C 0.309 174.818 174.700 -0.318 0.000 1.000 347 T CA -0.020 62.022 62.100 -0.097 0.000 0.992 347 T CB 0.134 69.006 68.868 0.007 0.000 1.087 347 T HN 0.520 nan 8.240 nan 0.000 0.489 348 H N 0.011 119.062 119.070 -0.032 0.000 2.877 348 H HA 0.682 5.258 4.556 0.034 0.000 0.347 348 H C -1.562 173.737 175.328 -0.048 0.000 1.042 348 H CA -0.676 55.348 56.048 -0.040 0.000 1.276 348 H CB 2.237 31.968 29.762 -0.052 0.000 1.681 348 H HN 0.038 nan 8.280 nan 0.000 0.521 349 V N 5.476 125.420 119.914 0.051 0.000 2.326 349 V HA 0.360 4.501 4.120 0.034 0.000 0.281 349 V C -0.366 175.728 176.094 0.001 0.000 1.015 349 V CA -0.428 61.879 62.300 0.012 0.000 0.823 349 V CB 0.536 32.358 31.823 -0.001 0.000 1.009 349 V HN 0.534 nan 8.190 nan 0.000 0.436 350 L N 5.788 126.997 121.223 -0.025 0.000 2.256 350 L HA 0.690 5.051 4.340 0.034 0.000 0.261 350 L C -2.557 174.266 176.870 -0.077 0.000 1.022 350 L CA -2.279 52.533 54.840 -0.047 0.000 0.828 350 L CB 2.488 44.507 42.059 -0.066 0.000 1.374 350 L HN 0.339 nan 8.230 nan 0.000 0.436 351 P HA 0.078 nan 4.420 nan 0.000 0.276 351 P C 0.144 177.354 177.300 -0.150 0.000 1.252 351 P CA -0.415 62.629 63.100 -0.094 0.000 0.802 351 P CB 0.499 32.159 31.700 -0.067 0.000 1.035 352 F N 1.784 121.495 119.950 -0.399 0.000 2.161 352 F HA -0.187 4.360 4.527 0.033 0.000 0.300 352 F C 1.585 177.189 175.800 -0.325 0.000 1.089 352 F CA 1.858 59.522 58.000 -0.559 0.000 1.282 352 F CB -0.689 37.823 39.000 -0.813 0.000 1.010 352 F HN 0.289 nan 8.300 nan 0.000 0.485 353 E N 0.299 120.281 120.200 -0.364 0.000 2.160 353 E HA -0.189 4.181 4.350 0.034 0.000 0.195 353 E C 1.566 177.984 176.600 -0.305 0.000 0.991 353 E CA 1.268 57.445 56.400 -0.372 0.000 0.810 353 E CB -0.255 29.338 29.700 -0.179 0.000 0.742 353 E HN 0.203 nan 8.360 nan 0.000 0.466 354 K N 0.368 120.628 120.400 -0.233 0.000 2.504 354 K HA 0.189 4.529 4.320 0.034 0.000 0.199 354 K C 1.335 177.823 176.600 -0.186 0.000 1.028 354 K CA -0.101 56.084 56.287 -0.170 0.000 1.164 354 K CB -0.192 32.238 32.500 -0.116 0.000 0.877 354 K HN 0.157 nan 8.250 nan 0.000 0.508 355 I N 0.616 121.013 120.570 -0.288 0.000 2.143 355 I HA -0.484 3.706 4.170 0.034 0.000 0.245 355 I C 1.288 177.399 176.117 -0.008 0.000 1.068 355 I CA 1.665 62.800 61.300 -0.275 0.000 1.326 355 I CB 0.087 37.774 38.000 -0.522 0.000 1.028 355 I HN 0.396 nan 8.210 nan 0.000 0.412 356 N N 0.510 119.218 118.700 0.013 0.000 2.223 356 N HA -0.257 4.504 4.740 0.034 0.000 0.185 356 N C 1.743 177.310 175.510 0.095 0.000 1.016 356 N CA 1.602 54.733 53.050 0.134 0.000 0.863 356 N CB -0.300 38.224 38.487 0.062 0.000 0.983 356 N HN 0.603 nan 8.380 nan 0.000 0.429 357 E N 0.628 120.827 120.200 -0.001 0.000 2.072 357 E HA -0.098 4.272 4.350 0.034 0.000 0.191 357 E C 1.998 178.559 176.600 -0.064 0.000 0.985 357 E CA 1.023 57.404 56.400 -0.031 0.000 0.801 357 E CB -0.187 29.478 29.700 -0.058 0.000 0.750 357 E HN 0.293 nan 8.360 nan 0.000 0.452 358 G N 0.153 108.888 108.800 -0.109 0.000 2.442 358 G HA2 -0.260 3.720 3.960 0.034 0.000 0.219 358 G HA3 -0.260 3.720 3.960 0.034 0.000 0.219 358 G C 1.259 176.023 174.900 -0.227 0.000 1.141 358 G CA 0.644 45.615 45.100 -0.215 0.000 0.763 358 G HN 0.242 nan 8.290 nan 0.000 0.554 359 F N 1.262 121.155 119.950 -0.095 0.000 2.186 359 F HA 0.035 4.581 4.527 0.033 0.000 0.299 359 F C 2.353 178.135 175.800 -0.030 0.000 1.090 359 F CA 1.352 59.334 58.000 -0.030 0.000 1.307 359 F CB 0.026 39.058 39.000 0.054 0.000 1.019 359 F HN 0.065 nan 8.300 nan 0.000 0.489 360 D N -0.064 120.408 120.400 0.119 0.000 2.178 360 D HA -0.097 4.563 4.640 0.034 0.000 0.202 360 D C 2.401 178.688 176.300 -0.021 0.000 0.974 360 D CA 0.899 54.928 54.000 0.047 0.000 0.841 360 D CB -0.351 40.462 40.800 0.022 0.000 0.953 360 D HN 0.239 nan 8.370 nan 0.000 0.478 361 L N -0.014 121.151 121.223 -0.096 0.000 2.093 361 L HA -0.113 4.247 4.340 0.034 0.000 0.208 361 L C 2.245 179.034 176.870 -0.134 0.000 1.085 361 L CA 0.339 55.068 54.840 -0.185 0.000 0.755 361 L CB -0.205 41.609 42.059 -0.408 0.000 0.904 361 L HN 0.083 nan 8.230 nan 0.000 0.435 362 L N 0.118 121.278 121.223 -0.106 0.000 1.988 362 L HA -0.159 4.201 4.340 0.034 0.000 0.207 362 L C 2.698 179.568 176.870 -0.000 0.000 1.071 362 L CA 1.682 56.486 54.840 -0.060 0.000 0.744 362 L CB -0.453 41.563 42.059 -0.070 0.000 0.893 362 L HN 0.051 nan 8.230 nan 0.000 0.433 363 R N -0.411 120.112 120.500 0.037 0.000 2.139 363 R HA -0.136 4.224 4.340 0.034 0.000 0.243 363 R C 2.093 178.409 176.300 0.027 0.000 1.145 363 R CA 1.492 57.623 56.100 0.052 0.000 0.976 363 R CB -0.654 29.691 30.300 0.075 0.000 0.866 363 R HN 0.648 nan 8.270 nan 0.000 0.449 364 S N -1.049 114.654 115.700 0.006 0.000 2.558 364 S HA 0.136 4.627 4.470 0.034 0.000 0.217 364 S C 1.461 176.061 174.600 -0.001 0.000 0.975 364 S CA 0.255 58.455 58.200 -0.000 0.000 0.912 364 S CB 0.676 63.869 63.200 -0.011 0.000 0.776 364 S HN 0.515 nan 8.310 nan 0.000 0.526 365 G N 1.335 110.135 108.800 -0.000 0.000 2.148 365 G HA2 -0.307 3.673 3.960 0.034 0.000 0.254 365 G HA3 -0.307 3.673 3.960 0.034 0.000 0.254 365 G C 0.504 175.407 174.900 0.004 0.000 0.981 365 G CA 0.519 45.622 45.100 0.004 0.000 0.670 365 G HN 0.583 nan 8.290 nan 0.000 0.528 366 E N 0.058 120.256 120.200 -0.003 0.000 2.216 366 E HA 0.164 4.535 4.350 0.034 0.000 0.192 366 E C 1.663 178.313 176.600 0.083 0.000 0.988 366 E CA 0.890 57.306 56.400 0.026 0.000 0.834 366 E CB 0.112 29.816 29.700 0.007 0.000 0.772 366 E HN 0.710 nan 8.360 nan 0.000 0.479 367 S N -0.721 114.987 115.700 0.013 0.000 2.664 367 S HA 0.372 4.862 4.470 0.034 0.000 0.304 367 S C 0.547 175.178 174.600 0.052 0.000 1.099 367 S CA -0.911 57.332 58.200 0.071 0.000 1.003 367 S CB 1.578 64.705 63.200 -0.123 0.000 1.092 367 S HN -0.110 nan 8.310 nan 0.000 0.525 368 I N -0.031 120.588 120.570 0.082 0.000 3.904 368 I HA 0.376 4.566 4.170 0.034 0.000 0.235 368 I C 0.623 176.756 176.117 0.027 0.000 1.062 368 I CA 0.562 61.892 61.300 0.051 0.000 1.574 368 I CB -0.537 37.499 38.000 0.060 0.000 1.503 368 I HN 0.540 nan 8.210 nan 0.000 0.463 369 R N 1.078 121.602 120.500 0.040 0.000 2.534 369 R HA 0.493 4.854 4.340 0.034 0.000 0.301 369 R C -1.063 175.249 176.300 0.020 0.000 0.961 369 R CA -0.273 55.832 56.100 0.008 0.000 0.871 369 R CB 1.693 32.000 30.300 0.012 0.000 1.170 369 R HN 0.139 nan 8.270 nan 0.000 0.446 370 T N 4.025 118.552 114.554 -0.045 0.000 2.770 370 T HA 0.461 4.831 4.350 0.034 0.000 0.283 370 T C 0.288 174.948 174.700 -0.065 0.000 0.988 370 T CA -0.528 61.543 62.100 -0.048 0.000 0.957 370 T CB 1.021 69.794 68.868 -0.158 0.000 0.930 370 T HN 0.212 nan 8.240 nan 0.000 0.443 371 I N 4.657 125.210 120.570 -0.029 0.000 2.312 371 I HA 0.293 4.484 4.170 0.034 0.000 0.290 371 I C 0.008 176.095 176.117 -0.049 0.000 1.008 371 I CA -0.679 60.607 61.300 -0.024 0.000 1.226 371 I CB 0.848 38.848 38.000 -0.001 0.000 1.371 371 I HN 0.509 nan 8.210 nan 0.000 0.468 372 L N 6.753 127.930 121.223 -0.077 0.000 2.278 372 L HA 0.285 4.645 4.340 0.034 0.000 0.287 372 L C 0.721 177.472 176.870 -0.197 0.000 1.072 372 L CA -0.413 54.327 54.840 -0.168 0.000 0.819 372 L CB 0.741 42.658 42.059 -0.236 0.000 1.176 372 L HN 0.614 nan 8.230 nan 0.000 0.435 373 T N -0.467 113.995 114.554 -0.153 0.000 2.845 373 T HA 0.584 4.954 4.350 0.034 0.000 0.288 373 T C -0.130 174.488 174.700 -0.136 0.000 0.980 373 T CA -0.568 61.502 62.100 -0.050 0.000 1.071 373 T CB 0.946 69.815 68.868 0.003 0.000 0.941 373 T HN 0.084 nan 8.240 nan 0.000 0.487 374 F N 0.000 119.939 119.950 -0.018 0.000 2.286 374 F HA 0.000 4.547 4.527 0.033 0.000 0.279 374 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 374 F CB 0.000 38.896 39.000 -0.173 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574