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 2br2_1_U DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 2.862 118.560 115.700 -0.002 0.000 2.442 2 S HA 0.943 5.413 4.470 -0.000 0.000 0.297 2 S C -0.867 173.731 174.600 -0.003 0.000 1.131 2 S CA 0.042 58.240 58.200 -0.002 0.000 1.092 2 S CB 0.878 64.077 63.200 -0.002 0.000 0.998 2 S HN 0.819 nan 8.310 nan 0.000 0.478 3 S N 2.960 118.657 115.700 -0.004 0.000 2.569 3 S HA 0.531 5.001 4.470 -0.000 0.000 0.280 3 S C -0.580 174.016 174.600 -0.006 0.000 1.111 3 S CA -0.941 57.256 58.200 -0.005 0.000 0.887 3 S CB 0.918 64.115 63.200 -0.005 0.000 1.095 3 S HN 0.652 nan 8.310 nan 0.000 0.476 4 T N 4.180 118.730 114.554 -0.006 0.000 2.822 4 T HA 0.190 4.540 4.350 -0.000 0.000 0.288 4 T C -2.186 172.508 174.700 -0.011 0.000 0.991 4 T CA -0.278 61.818 62.100 -0.008 0.000 1.176 4 T CB -0.768 68.096 68.868 -0.007 0.000 0.951 4 T HN 0.530 nan 8.240 nan 0.000 0.526 5 P HA 0.095 nan 4.420 nan 0.000 0.262 5 P C 0.670 177.958 177.300 -0.020 0.000 1.199 5 P CA -0.158 62.931 63.100 -0.019 0.000 0.763 5 P CB 0.681 32.366 31.700 -0.025 0.000 0.790 6 S N 2.112 117.801 115.700 -0.019 0.000 2.528 6 S HA -0.103 4.367 4.470 -0.000 0.000 0.219 6 S C 1.188 175.775 174.600 -0.022 0.000 0.985 6 S CA 0.377 58.566 58.200 -0.018 0.000 0.914 6 S CB -0.701 62.490 63.200 -0.014 0.000 0.776 6 S HN 0.475 nan 8.310 nan 0.000 0.526 7 N N 1.582 120.264 118.700 -0.028 0.000 2.415 7 N HA -0.017 4.723 4.740 -0.000 0.000 0.176 7 N C 0.297 175.782 175.510 -0.042 0.000 1.042 7 N CA 0.138 53.167 53.050 -0.035 0.000 0.902 7 N CB -0.884 37.578 38.487 -0.041 0.000 0.986 7 N HN 0.486 nan 8.380 nan 0.000 0.447 8 Q N 0.561 120.334 119.800 -0.044 0.000 2.427 8 Q HA 0.014 4.354 4.340 -0.000 0.000 0.310 8 Q C -0.472 175.503 176.000 -0.041 0.000 1.167 8 Q CA 0.506 56.279 55.803 -0.050 0.000 0.991 8 Q CB -0.104 28.609 28.738 -0.042 0.000 1.287 8 Q HN 0.199 nan 8.270 nan 0.000 0.443 9 N N 0.362 119.035 118.700 -0.044 0.000 3.083 9 N HA 0.217 4.957 4.740 -0.000 0.000 0.260 9 N C -0.259 175.235 175.510 -0.026 0.000 1.163 9 N CA 0.222 53.252 53.050 -0.035 0.000 1.060 9 N CB -0.075 38.390 38.487 -0.038 0.000 1.345 9 N HN 0.718 nan 8.380 nan 0.000 0.515 10 I N 1.297 121.854 120.570 -0.022 0.000 3.015 10 I HA -0.062 4.108 4.170 -0.000 0.000 0.309 10 I C 0.659 176.766 176.117 -0.017 0.000 1.229 10 I CA 0.509 61.799 61.300 -0.017 0.000 1.430 10 I CB -0.703 37.288 38.000 -0.015 0.000 1.347 10 I HN 0.506 nan 8.210 nan 0.000 0.544 11 I N 8.154 128.714 120.570 -0.016 0.000 2.330 11 I HA 0.590 4.760 4.170 -0.000 0.000 0.289 11 I C -1.944 174.162 176.117 -0.019 0.000 1.001 11 I CA -2.099 59.191 61.300 -0.018 0.000 1.193 11 I CB 1.546 39.535 38.000 -0.018 0.000 1.345 11 I HN 0.674 nan 8.210 nan 0.000 0.461 12 P HA 0.119 nan 4.420 nan 0.000 0.265 12 P C 0.869 178.156 177.300 -0.022 0.000 1.187 12 P CA -0.009 63.080 63.100 -0.018 0.000 0.766 12 P CB 0.582 32.271 31.700 -0.018 0.000 0.820 13 I N 1.555 122.114 120.570 -0.018 0.000 2.248 13 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 13 I C 1.741 177.842 176.117 -0.026 0.000 1.107 13 I CA 1.467 62.755 61.300 -0.019 0.000 1.373 13 I CB -0.683 37.310 38.000 -0.013 0.000 1.055 13 I HN 0.323 nan 8.210 nan 0.000 0.418 14 I N 0.534 121.089 120.570 -0.024 0.000 2.286 14 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 14 I C 2.501 178.595 176.117 -0.038 0.000 1.115 14 I CA 1.640 62.924 61.300 -0.027 0.000 1.392 14 I CB -0.647 37.340 38.000 -0.022 0.000 1.065 14 I HN 0.127 nan 8.210 nan 0.000 0.418 15 K N 0.858 121.234 120.400 -0.040 0.000 2.103 15 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 15 K C 2.247 178.801 176.600 -0.076 0.000 1.052 15 K CA 0.947 57.202 56.287 -0.052 0.000 0.945 15 K CB -0.002 32.472 32.500 -0.043 0.000 0.722 15 K HN 0.190 nan 8.250 nan 0.000 0.443 16 K N 1.215 121.573 120.400 -0.069 0.000 2.063 16 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 16 K C 1.627 178.157 176.600 -0.116 0.000 1.048 16 K CA 1.728 57.961 56.287 -0.090 0.000 0.928 16 K CB 0.062 32.530 32.500 -0.054 0.000 0.713 16 K HN 0.176 nan 8.250 nan 0.000 0.442 17 E N 0.007 120.159 120.200 -0.080 0.000 2.110 17 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 17 E C 2.010 178.548 176.600 -0.103 0.000 0.988 17 E CA 1.433 57.788 56.400 -0.073 0.000 0.804 17 E CB 0.067 29.742 29.700 -0.041 0.000 0.745 17 E HN 0.280 nan 8.360 nan 0.000 0.458 18 S N 0.993 116.631 115.700 -0.103 0.000 2.359 18 S HA -0.193 4.277 4.470 -0.000 0.000 0.224 18 S C 2.064 176.557 174.600 -0.179 0.000 1.035 18 S CA 1.105 59.239 58.200 -0.110 0.000 1.018 18 S CB -0.281 62.865 63.200 -0.089 0.000 0.876 18 S HN 0.207 nan 8.310 nan 0.000 0.448 19 I N 1.220 121.634 120.570 -0.260 0.000 2.202 19 I HA -0.129 4.041 4.170 -0.000 0.000 0.242 19 I C 2.225 177.888 176.117 -0.756 0.000 1.091 19 I CA 0.865 61.878 61.300 -0.479 0.000 1.368 19 I CB -0.532 37.169 38.000 -0.498 0.000 1.058 19 I HN 0.131 nan 8.210 nan 0.000 0.410 20 V N 0.131 119.717 119.914 -0.546 0.000 2.407 20 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 20 V C 2.521 178.480 176.094 -0.226 0.000 1.055 20 V CA 2.067 64.127 62.300 -0.400 0.000 1.049 20 V CB -0.610 31.150 31.823 -0.105 0.000 0.662 20 V HN 0.375 nan 8.190 nan 0.000 0.455 21 S N -0.013 115.593 115.700 -0.156 0.000 2.399 21 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 21 S C 1.865 176.419 174.600 -0.077 0.000 1.022 21 S CA 1.446 59.599 58.200 -0.079 0.000 0.983 21 S CB -0.306 62.860 63.200 -0.058 0.000 0.803 21 S HN 0.482 nan 8.310 nan 0.000 0.480 22 L N -0.083 121.074 121.223 -0.110 0.000 2.044 22 L HA -0.034 4.306 4.340 -0.000 0.000 0.205 22 L C 2.149 179.050 176.870 0.052 0.000 1.075 22 L CA 0.921 55.745 54.840 -0.028 0.000 0.747 22 L CB -0.567 41.482 42.059 -0.017 0.000 0.903 22 L HN 0.234 nan 8.230 nan 0.000 0.435 23 F N 0.638 120.412 119.950 -0.292 0.000 2.154 23 F HA -0.262 4.265 4.527 0.000 0.000 0.301 23 F C 2.669 178.100 175.800 -0.616 0.000 1.087 23 F CA 1.334 59.013 58.000 -0.536 0.000 1.274 23 F CB -0.847 37.629 39.000 -0.873 0.000 1.009 23 F HN 0.254 nan 8.300 nan 0.000 0.485 24 E N 0.387 120.442 120.200 -0.242 0.000 2.204 24 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 24 E C 1.401 178.016 176.600 0.024 0.000 0.989 24 E CA 0.745 57.124 56.400 -0.035 0.000 0.824 24 E CB 0.123 29.877 29.700 0.090 0.000 0.756 24 E HN 0.220 nan 8.360 nan 0.000 0.477 25 K N -0.509 119.890 120.400 -0.002 0.000 2.417 25 K HA 0.087 4.407 4.320 -0.000 0.000 0.196 25 K C 0.900 177.501 176.600 0.002 0.000 1.023 25 K CA 0.654 56.948 56.287 0.011 0.000 1.122 25 K CB 0.680 33.185 32.500 0.008 0.000 0.850 25 K HN 0.241 nan 8.250 nan 0.000 0.521 26 G N 2.141 110.929 108.800 -0.020 0.000 2.176 26 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.252 26 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.252 26 G C -0.022 174.856 174.900 -0.037 0.000 1.024 26 G CA 0.451 45.529 45.100 -0.038 0.000 0.755 26 G HN 0.412 nan 8.290 nan 0.000 0.507 27 I N -1.222 119.346 120.570 -0.004 0.000 3.042 27 I HA 0.797 4.967 4.170 -0.000 0.000 0.310 27 I C 0.061 176.239 176.117 0.101 0.000 1.117 27 I CA -1.633 59.678 61.300 0.019 0.000 1.003 27 I CB 1.406 39.417 38.000 0.018 0.000 1.228 27 I HN 0.115 nan 8.210 nan 0.000 0.443 28 R N 2.949 123.504 120.500 0.092 0.000 2.923 28 R HA 0.413 4.753 4.340 -0.000 0.000 0.252 28 R C 0.331 176.690 176.300 0.098 0.000 1.130 28 R CA -0.734 55.475 56.100 0.181 0.000 1.043 28 R CB 1.135 31.524 30.300 0.149 0.000 1.205 28 R HN 0.616 nan 8.270 nan 0.000 0.495 29 Q N 0.888 120.741 119.800 0.090 0.000 2.077 29 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 29 Q C 0.950 176.969 176.000 0.030 0.000 0.989 29 Q CA 2.263 58.087 55.803 0.036 0.000 0.853 29 Q CB -0.117 28.634 28.738 0.022 0.000 0.907 29 Q HN 0.600 nan 8.270 nan 0.000 0.418 30 D N -1.660 118.762 120.400 0.036 0.000 2.349 30 D HA 0.040 4.680 4.640 -0.000 0.000 0.224 30 D C 1.032 177.345 176.300 0.022 0.000 1.029 30 D CA 0.858 54.874 54.000 0.026 0.000 0.879 30 D CB 0.161 40.977 40.800 0.025 0.000 0.906 30 D HN 0.380 nan 8.370 nan 0.000 0.528 31 G N 0.778 109.592 108.800 0.024 0.000 2.194 31 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.236 31 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.236 31 G C 0.386 175.293 174.900 0.012 0.000 0.987 31 G CA 0.064 45.174 45.100 0.017 0.000 0.635 31 G HN 0.722 nan 8.290 nan 0.000 0.520 32 R N 0.526 121.032 120.500 0.010 0.000 2.577 32 R HA 0.695 5.035 4.340 -0.000 0.000 0.269 32 R C 0.246 176.532 176.300 -0.022 0.000 1.084 32 R CA -0.486 55.612 56.100 -0.003 0.000 1.163 32 R CB 0.992 31.289 30.300 -0.004 0.000 1.100 32 R HN 0.175 nan 8.270 nan 0.000 0.547 33 K N 0.639 121.020 120.400 -0.032 0.000 2.180 33 K HA 0.088 4.408 4.320 -0.000 0.000 0.251 33 K C 1.277 177.816 176.600 -0.100 0.000 1.014 33 K CA -0.323 55.932 56.287 -0.054 0.000 0.913 33 K CB 0.550 33.028 32.500 -0.037 0.000 1.008 33 K HN 0.503 nan 8.250 nan 0.000 0.490 34 L N 0.834 121.971 121.223 -0.142 0.000 2.265 34 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 34 L C 1.879 178.658 176.870 -0.150 0.000 1.117 34 L CA 1.333 56.042 54.840 -0.219 0.000 0.782 34 L CB -0.718 41.194 42.059 -0.244 0.000 0.914 34 L HN 0.818 nan 8.230 nan 0.000 0.441 35 T N -5.892 108.609 114.554 -0.089 0.000 3.069 35 T HA 0.133 4.483 4.350 -0.000 0.000 0.252 35 T C 0.413 175.098 174.700 -0.025 0.000 1.053 35 T CA -0.516 61.552 62.100 -0.054 0.000 0.964 35 T CB -0.035 68.815 68.868 -0.030 0.000 1.005 35 T HN -0.044 nan 8.240 nan 0.000 0.532 36 D N 1.309 121.687 120.400 -0.036 0.000 2.302 36 D HA 0.335 4.975 4.640 -0.000 0.000 0.248 36 D C -0.659 175.634 176.300 -0.012 0.000 1.094 36 D CA -0.353 53.654 54.000 0.011 0.000 0.897 36 D CB 0.614 41.416 40.800 0.003 0.000 1.200 36 D HN 0.249 nan 8.370 nan 0.000 0.429 37 Y N 1.016 121.312 120.300 -0.006 0.000 2.301 37 Y HA 0.193 4.743 4.550 -0.000 0.000 0.328 37 Y C 1.494 177.396 175.900 0.004 0.000 1.242 37 Y CA -0.072 58.029 58.100 0.002 0.000 1.323 37 Y CB 0.829 39.292 38.460 0.005 0.000 1.266 37 Y HN 0.107 nan 8.280 nan 0.000 0.527 38 R N 2.377 122.959 120.500 0.137 0.000 2.726 38 R HA 0.192 4.532 4.340 -0.000 0.000 0.272 38 R C -2.352 174.026 176.300 0.130 0.000 1.097 38 R CA -1.519 54.641 56.100 0.100 0.000 1.198 38 R CB -0.364 29.973 30.300 0.060 0.000 1.114 38 R HN 0.395 nan 8.270 nan 0.000 0.550 39 P HA -0.012 nan 4.420 nan 0.000 0.268 39 P C -1.205 176.134 177.300 0.065 0.000 1.204 39 P CA -0.034 63.108 63.100 0.070 0.000 0.768 39 P CB 0.464 32.194 31.700 0.049 0.000 0.842 40 L N 2.838 124.098 121.223 0.063 0.000 2.325 40 L HA 0.510 4.850 4.340 -0.000 0.000 0.281 40 L C -0.578 176.283 176.870 -0.014 0.000 1.004 40 L CA 0.030 54.879 54.840 0.015 0.000 0.823 40 L CB 1.418 43.477 42.059 0.001 0.000 1.236 40 L HN 0.175 nan 8.230 nan 0.000 0.415 41 S N 5.842 121.489 115.700 -0.089 0.000 2.472 41 S HA 0.751 5.221 4.470 -0.000 0.000 0.303 41 S C -0.552 173.875 174.600 -0.289 0.000 1.099 41 S CA -0.413 57.712 58.200 -0.124 0.000 1.077 41 S CB 1.143 64.316 63.200 -0.045 0.000 1.031 41 S HN 0.527 nan 8.310 nan 0.000 0.487 42 I N 2.303 122.624 120.570 -0.415 0.000 2.499 42 I HA 0.326 4.496 4.170 -0.000 0.000 0.288 42 I C -0.618 175.455 176.117 -0.073 0.000 1.048 42 I CA -0.432 60.690 61.300 -0.297 0.000 1.062 42 I CB 2.331 40.064 38.000 -0.444 0.000 1.238 42 I HN 0.425 nan 8.210 nan 0.000 0.426 43 T N 6.894 121.429 114.554 -0.032 0.000 2.809 43 T HA 0.534 4.884 4.350 -0.000 0.000 0.296 43 T C -0.031 174.716 174.700 0.078 0.000 1.015 43 T CA -0.448 61.682 62.100 0.049 0.000 0.954 43 T CB 0.750 69.666 68.868 0.080 0.000 0.950 43 T HN 0.257 nan 8.240 nan 0.000 0.450 44 L N 2.372 123.644 121.223 0.083 0.000 2.439 44 L HA 0.361 4.701 4.340 -0.000 0.000 0.261 44 L C 0.995 177.925 176.870 0.098 0.000 1.153 44 L CA -0.397 54.493 54.840 0.082 0.000 0.808 44 L CB 0.241 42.340 42.059 0.067 0.000 1.126 44 L HN 0.685 nan 8.230 nan 0.000 0.460 45 D N -0.294 120.159 120.400 0.088 0.000 2.772 45 D HA -0.306 4.334 4.640 -0.000 0.000 0.233 45 D C 0.539 176.885 176.300 0.078 0.000 1.143 45 D CA 0.827 54.868 54.000 0.068 0.000 0.700 45 D CB -0.837 39.986 40.800 0.040 0.000 1.076 45 D HN 0.570 nan 8.370 nan 0.000 0.430 46 Y N 0.157 120.461 120.300 0.006 0.000 2.220 46 Y HA 0.211 4.761 4.550 -0.000 0.000 0.291 46 Y C 1.393 177.291 175.900 -0.004 0.000 1.129 46 Y CA 1.512 59.613 58.100 0.002 0.000 1.161 46 Y CB 0.072 38.533 38.460 0.001 0.000 0.997 46 Y HN 0.233 nan 8.280 nan 0.000 0.522 47 A N 1.497 124.367 122.820 0.084 0.000 2.391 47 A HA 0.248 4.568 4.320 -0.000 0.000 0.316 47 A C 1.006 178.573 177.584 -0.028 0.000 1.381 47 A CA -0.630 51.406 52.037 -0.002 0.000 0.998 47 A CB 0.125 19.161 19.000 0.061 0.000 1.147 47 A HN 0.281 nan 8.150 nan 0.000 0.545 48 K N 1.867 122.221 120.400 -0.076 0.000 2.147 48 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 48 K C 1.056 177.648 176.600 -0.014 0.000 1.049 48 K CA 1.525 57.784 56.287 -0.046 0.000 0.936 48 K CB -0.010 32.451 32.500 -0.065 0.000 0.722 48 K HN 0.681 nan 8.250 nan 0.000 0.446 49 K N 0.392 120.779 120.400 -0.021 0.000 2.444 49 K HA 0.147 4.467 4.320 -0.000 0.000 0.193 49 K C 0.351 176.956 176.600 0.008 0.000 1.024 49 K CA -0.204 56.077 56.287 -0.010 0.000 1.077 49 K CB 0.462 32.946 32.500 -0.027 0.000 0.833 49 K HN 0.059 nan 8.250 nan 0.000 0.517 50 A N 0.985 123.816 122.820 0.017 0.000 2.351 50 A HA 0.068 4.388 4.320 -0.000 0.000 0.257 50 A C 0.221 177.844 177.584 0.066 0.000 1.087 50 A CA -0.384 51.676 52.037 0.038 0.000 0.798 50 A CB 0.372 19.393 19.000 0.036 0.000 1.033 50 A HN 0.082 nan 8.150 nan 0.000 0.488 51 D N 0.438 120.887 120.400 0.082 0.000 2.183 51 D HA 0.176 4.816 4.640 -0.000 0.000 0.203 51 D C 0.885 177.197 176.300 0.021 0.000 0.969 51 D CA 2.015 56.071 54.000 0.093 0.000 0.842 51 D CB 0.058 40.908 40.800 0.084 0.000 0.957 51 D HN 0.731 nan 8.370 nan 0.000 0.484 52 G N -1.043 107.771 108.800 0.023 0.000 2.733 52 G HA2 0.536 4.496 3.960 -0.000 0.000 0.297 52 G HA3 0.536 4.496 3.960 -0.000 0.000 0.297 52 G C -1.195 173.731 174.900 0.043 0.000 1.422 52 G CA -0.400 44.711 45.100 0.019 0.000 0.942 52 G HN 0.096 nan 8.290 nan 0.000 0.510 53 S N -0.933 114.801 115.700 0.056 0.000 2.596 53 S HA 0.928 5.398 4.470 -0.000 0.000 0.270 53 S C -0.746 173.903 174.600 0.081 0.000 1.155 53 S CA -0.337 57.907 58.200 0.075 0.000 0.827 53 S CB 1.915 65.171 63.200 0.093 0.000 1.130 53 S HN 2.346 nan 8.310 nan 0.000 0.467 54 A N 0.809 123.673 122.820 0.073 0.000 2.488 54 A HA 0.715 5.035 4.320 -0.000 0.000 0.295 54 A C -1.598 175.985 177.584 -0.001 0.000 1.045 54 A CA -0.576 51.488 52.037 0.044 0.000 0.703 54 A CB 1.386 20.402 19.000 0.027 0.000 1.271 54 A HN 1.258 nan 8.150 nan 0.000 0.400 55 L N 3.412 124.602 121.223 -0.055 0.000 2.265 55 L HA 0.684 5.024 4.340 -0.000 0.000 0.289 55 L C -1.029 175.755 176.870 -0.144 0.000 1.033 55 L CA -0.198 54.534 54.840 -0.180 0.000 0.814 55 L CB 1.340 43.129 42.059 -0.450 0.000 1.203 55 L HN 0.432 nan 8.230 nan 0.000 0.423 56 V N 5.597 125.439 119.914 -0.120 0.000 2.398 56 V HA 0.440 4.560 4.120 -0.000 0.000 0.286 56 V C -0.131 175.903 176.094 -0.099 0.000 1.026 56 V CA -0.739 61.493 62.300 -0.114 0.000 0.868 56 V CB 1.529 33.299 31.823 -0.088 0.000 0.982 56 V HN 0.637 nan 8.190 nan 0.000 0.443 57 K N 4.713 125.056 120.400 -0.095 0.000 2.316 57 K HA 0.554 4.874 4.320 -0.000 0.000 0.267 57 K C -1.138 175.440 176.600 -0.037 0.000 1.025 57 K CA -0.655 55.595 56.287 -0.061 0.000 0.896 57 K CB 1.667 34.136 32.500 -0.051 0.000 1.124 57 K HN 0.423 nan 8.250 nan 0.000 0.451 58 L N 3.618 124.832 121.223 -0.015 0.000 2.324 58 L HA 0.398 4.738 4.340 -0.000 0.000 0.274 58 L C 0.537 177.423 176.870 0.026 0.000 1.012 58 L CA 0.692 55.547 54.840 0.026 0.000 0.859 58 L CB 0.577 42.668 42.059 0.054 0.000 1.224 58 L HN 0.887 nan 8.230 nan 0.000 0.429 59 G N 3.542 112.361 108.800 0.032 0.000 2.596 59 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.304 59 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.304 59 G C 0.669 175.578 174.900 0.014 0.000 1.189 59 G CA 0.709 45.825 45.100 0.025 0.000 0.986 59 G HN 1.128 nan 8.290 nan 0.000 0.548 60 T N -1.935 112.628 114.554 0.015 0.000 3.069 60 T HA 0.454 4.804 4.350 -0.000 0.000 0.252 60 T C 0.894 175.597 174.700 0.006 0.000 1.053 60 T CA 1.279 63.388 62.100 0.014 0.000 0.964 60 T CB 0.198 69.082 68.868 0.026 0.000 1.005 60 T HN 0.710 nan 8.240 nan 0.000 0.532 61 T N 3.695 118.243 114.554 -0.010 0.000 2.794 61 T HA 0.504 4.854 4.350 -0.000 0.000 0.296 61 T C -0.261 174.411 174.700 -0.047 0.000 0.949 61 T CA -0.035 62.039 62.100 -0.044 0.000 1.101 61 T CB 0.381 69.203 68.868 -0.077 0.000 0.905 61 T HN 0.327 nan 8.240 nan 0.000 0.516 62 M N 3.629 123.199 119.600 -0.050 0.000 2.253 62 M HA 0.533 5.013 4.480 -0.000 0.000 0.314 62 M C -1.135 175.133 176.300 -0.053 0.000 1.019 62 M CA -0.924 54.342 55.300 -0.056 0.000 0.932 62 M CB 2.204 34.772 32.600 -0.053 0.000 1.606 62 M HN 0.238 nan 8.290 nan 0.000 0.430 63 V N 4.021 123.901 119.914 -0.057 0.000 2.638 63 V HA 0.507 4.627 4.120 -0.000 0.000 0.306 63 V C -1.183 174.894 176.094 -0.028 0.000 1.052 63 V CA -0.788 61.495 62.300 -0.028 0.000 0.885 63 V CB 2.371 34.177 31.823 -0.029 0.000 0.999 63 V HN 0.697 nan 8.190 nan 0.000 0.424 64 L N 4.797 126.032 121.223 0.020 0.000 2.298 64 L HA 0.923 5.263 4.340 -0.000 0.000 0.284 64 L C 0.100 177.021 176.870 0.085 0.000 1.013 64 L CA -0.134 54.718 54.840 0.020 0.000 0.824 64 L CB 1.068 43.132 42.059 0.008 0.000 1.221 64 L HN 0.786 nan 8.230 nan 0.000 0.418 65 A N 3.430 126.291 122.820 0.068 0.000 2.324 65 A HA 0.935 5.255 4.320 -0.000 0.000 0.330 65 A C -0.098 177.535 177.584 0.081 0.000 1.165 65 A CA 0.046 52.138 52.037 0.092 0.000 0.813 65 A CB 1.206 20.252 19.000 0.076 0.000 1.197 65 A HN 0.939 nan 8.150 nan 0.000 0.484 66 G N 0.294 109.147 108.800 0.087 0.000 2.682 66 G HA2 0.617 4.577 3.960 -0.000 0.000 0.300 66 G HA3 0.617 4.577 3.960 -0.000 0.000 0.300 66 G C -0.469 174.484 174.900 0.088 0.000 1.391 66 G CA 0.085 45.227 45.100 0.071 0.000 0.990 66 G HN 1.153 nan 8.290 nan 0.000 0.501 67 T N -1.391 113.210 114.554 0.078 0.000 2.945 67 T HA 0.805 5.155 4.350 -0.000 0.000 0.286 67 T C -0.549 174.216 174.700 0.108 0.000 1.025 67 T CA -0.859 61.299 62.100 0.097 0.000 1.039 67 T CB 2.384 71.283 68.868 0.052 0.000 1.068 67 T HN 0.437 nan 8.240 nan 0.000 0.497 68 K N 1.077 121.580 120.400 0.171 0.000 2.581 68 K HA 0.609 4.929 4.320 -0.000 0.000 0.249 68 K C -1.858 174.916 176.600 0.291 0.000 0.966 68 K CA -0.509 55.889 56.287 0.185 0.000 0.811 68 K CB 1.349 33.930 32.500 0.135 0.000 1.223 68 K HN 0.512 nan 8.250 nan 0.000 0.438 69 L N 2.612 123.970 121.223 0.225 0.000 2.309 69 L HA 0.549 4.889 4.340 -0.000 0.000 0.282 69 L C -0.387 176.760 176.870 0.462 0.000 1.036 69 L CA 0.027 55.031 54.840 0.274 0.000 0.806 69 L CB 1.622 43.643 42.059 -0.063 0.000 1.220 69 L HN 0.624 nan 8.230 nan 0.000 0.429 70 E N 2.601 123.144 120.200 0.571 0.000 2.367 70 E HA 0.520 4.870 4.350 -0.000 0.000 0.273 70 E C -1.238 175.563 176.600 0.334 0.000 0.903 70 E CA -0.751 55.925 56.400 0.460 0.000 0.764 70 E CB 2.635 32.591 29.700 0.426 0.000 1.252 70 E HN 0.363 nan 8.360 nan 0.000 0.446 71 I N 2.250 122.873 120.570 0.089 0.000 2.325 71 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 71 I C -0.431 175.657 176.117 -0.049 0.000 1.019 71 I CA -0.115 61.096 61.300 -0.147 0.000 1.302 71 I CB 0.657 38.475 38.000 -0.304 0.000 1.401 71 I HN 0.272 nan 8.210 nan 0.000 0.485 72 D N 4.791 125.149 120.400 -0.070 0.000 2.547 72 D HA 0.342 4.982 4.640 -0.000 0.000 0.231 72 D C -0.028 176.222 176.300 -0.084 0.000 1.099 72 D CA -0.501 53.476 54.000 -0.039 0.000 0.901 72 D CB 1.842 42.636 40.800 -0.011 0.000 1.478 72 D HN 0.414 nan 8.370 nan 0.000 0.471 73 K N 1.273 121.643 120.400 -0.050 0.000 2.382 73 K HA 0.379 4.699 4.320 -0.000 0.000 0.275 73 K C -2.360 174.186 176.600 -0.090 0.000 1.009 73 K CA -0.883 55.371 56.287 -0.055 0.000 0.970 73 K CB -0.771 31.721 32.500 -0.013 0.000 0.934 73 K HN 0.237 nan 8.250 nan 0.000 0.479 74 P HA 0.203 nan 4.420 nan 0.000 0.274 74 P C -0.701 176.545 177.300 -0.090 0.000 1.256 74 P CA -0.478 62.499 63.100 -0.205 0.000 0.795 74 P CB 0.127 31.738 31.700 -0.149 0.000 1.038 75 Y N -1.703 118.585 120.300 -0.020 0.000 2.397 75 Y HA 0.200 4.750 4.550 -0.000 0.000 0.335 75 Y C 2.462 178.354 175.900 -0.013 0.000 1.213 75 Y CA -0.250 57.840 58.100 -0.016 0.000 1.391 75 Y CB -0.157 38.292 38.460 -0.018 0.000 1.293 75 Y HN 0.449 nan 8.280 nan 0.000 0.557 76 E N 1.947 122.243 120.200 0.160 0.000 2.130 76 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 76 E C 1.647 178.290 176.600 0.072 0.000 0.998 76 E CA 2.013 58.462 56.400 0.081 0.000 0.806 76 E CB -1.497 28.234 29.700 0.052 0.000 0.738 76 E HN 0.914 nan 8.360 nan 0.000 0.459 77 D N 0.230 120.686 120.400 0.093 0.000 2.117 77 D HA -0.051 4.589 4.640 -0.000 0.000 0.197 77 D C 1.856 178.197 176.300 0.069 0.000 0.987 77 D CA 1.960 56.002 54.000 0.071 0.000 0.829 77 D CB -0.529 40.313 40.800 0.069 0.000 0.961 77 D HN 0.773 nan 8.370 nan 0.000 0.460 78 T N -2.689 111.921 114.554 0.093 0.000 3.401 78 T HA 0.514 4.864 4.350 -0.000 0.000 0.341 78 T C -2.483 172.215 174.700 -0.003 0.000 1.674 78 T CA -1.087 61.041 62.100 0.046 0.000 1.600 78 T CB 1.569 70.471 68.868 0.058 0.000 0.974 78 T HN 0.003 nan 8.240 nan 0.000 0.672 79 P HA 0.075 nan 4.420 nan 0.000 0.225 79 P C 0.464 177.741 177.300 -0.038 0.000 1.156 79 P CA 0.545 63.631 63.100 -0.022 0.000 0.787 79 P CB 0.140 31.834 31.700 -0.010 0.000 0.802 80 N N -0.033 118.649 118.700 -0.031 0.000 2.538 80 N HA 0.149 4.889 4.740 -0.000 0.000 0.291 80 N C -0.123 175.365 175.510 -0.036 0.000 1.323 80 N CA 0.083 53.114 53.050 -0.032 0.000 0.934 80 N CB 0.672 39.147 38.487 -0.020 0.000 1.255 80 N HN 0.310 nan 8.380 nan 0.000 0.509 81 Q N -0.527 119.239 119.800 -0.057 0.000 2.345 81 Q HA 0.548 4.888 4.340 -0.000 0.000 0.275 81 Q C -0.040 175.898 176.000 -0.104 0.000 1.063 81 Q CA -0.842 54.923 55.803 -0.065 0.000 0.819 81 Q CB 2.548 31.253 28.738 -0.056 0.000 1.356 81 Q HN 0.291 nan 8.270 nan 0.000 0.418 82 G N 1.265 110.020 108.800 -0.075 0.000 2.563 82 G HA2 0.348 4.308 3.960 -0.000 0.000 0.283 82 G HA3 0.348 4.308 3.960 -0.000 0.000 0.283 82 G C -0.467 174.351 174.900 -0.137 0.000 1.309 82 G CA -0.335 44.716 45.100 -0.082 0.000 1.022 82 G HN 0.548 nan 8.290 nan 0.000 0.501 83 N N -0.934 117.675 118.700 -0.152 0.000 2.272 83 N HA 0.458 5.198 4.740 -0.000 0.000 0.305 83 N C -1.537 173.877 175.510 -0.161 0.000 1.103 83 N CA -0.523 52.413 53.050 -0.190 0.000 0.791 83 N CB 2.552 40.862 38.487 -0.294 0.000 1.356 83 N HN 0.321 nan 8.380 nan 0.000 0.486 84 L N 1.836 122.979 121.223 -0.134 0.000 2.356 84 L HA 0.624 4.964 4.340 -0.000 0.000 0.277 84 L C -1.298 175.484 176.870 -0.147 0.000 0.996 84 L CA -0.389 54.375 54.840 -0.127 0.000 0.822 84 L CB 0.869 42.888 42.059 -0.067 0.000 1.256 84 L HN 0.490 nan 8.230 nan 0.000 0.413 85 I N 6.096 126.541 120.570 -0.208 0.000 2.411 85 I HA 0.402 4.572 4.170 -0.000 0.000 0.284 85 I C -0.824 175.294 176.117 0.001 0.000 1.012 85 I CA -0.798 60.401 61.300 -0.169 0.000 1.119 85 I CB 1.861 39.589 38.000 -0.453 0.000 1.261 85 I HN 0.245 nan 8.210 nan 0.000 0.448 86 V N 5.317 125.253 119.914 0.037 0.000 2.427 86 V HA 0.418 4.538 4.120 -0.000 0.000 0.286 86 V C -0.289 175.867 176.094 0.102 0.000 1.034 86 V CA -0.550 61.796 62.300 0.076 0.000 0.893 86 V CB 1.669 33.521 31.823 0.048 0.000 0.982 86 V HN 0.730 nan 8.190 nan 0.000 0.452 87 N N 3.066 121.845 118.700 0.132 0.000 2.295 87 N HA 0.662 5.402 4.740 -0.000 0.000 0.293 87 N C -1.498 174.058 175.510 0.076 0.000 1.040 87 N CA -0.341 52.778 53.050 0.116 0.000 0.840 87 N CB 2.193 40.782 38.487 0.170 0.000 1.468 87 N HN 0.383 nan 8.380 nan 0.000 0.478 88 V N 2.322 122.245 119.914 0.015 0.000 2.604 88 V HA 0.509 4.629 4.120 -0.000 0.000 0.305 88 V C -0.649 175.363 176.094 -0.137 0.000 1.043 88 V CA -0.669 61.606 62.300 -0.042 0.000 0.888 88 V CB 1.755 33.566 31.823 -0.019 0.000 0.995 88 V HN 0.643 nan 8.190 nan 0.000 0.429 89 E N 4.668 124.689 120.200 -0.298 0.000 2.224 89 E HA 0.524 4.874 4.350 -0.000 0.000 0.265 89 E C -1.490 174.958 176.600 -0.252 0.000 0.878 89 E CA -0.686 55.489 56.400 -0.374 0.000 0.759 89 E CB 2.818 32.061 29.700 -0.761 0.000 1.164 89 E HN 0.482 nan 8.360 nan 0.000 0.414 90 L N 4.304 125.462 121.223 -0.109 0.000 2.265 90 L HA 0.323 4.663 4.340 -0.000 0.000 0.289 90 L C 1.018 177.889 176.870 0.001 0.000 1.033 90 L CA -0.223 54.616 54.840 -0.002 0.000 0.814 90 L CB 0.675 42.787 42.059 0.088 0.000 1.203 90 L HN 0.509 nan 8.230 nan 0.000 0.423 91 L N 1.837 123.077 121.223 0.029 0.000 2.316 91 L HA 0.200 4.540 4.340 -0.000 0.000 0.207 91 L C -0.748 176.154 176.870 0.053 0.000 1.070 91 L CA -0.251 54.612 54.840 0.039 0.000 0.820 91 L CB -1.238 40.863 42.059 0.069 0.000 0.992 91 L HN 0.552 nan 8.230 nan 0.000 0.466 105 E N -1.651 118.552 120.200 0.006 0.000 1.416 105 E HA -0.100 4.250 4.350 -0.000 0.000 0.227 105 E C 0.189 176.796 176.600 0.012 0.000 1.060 105 E CA 0.516 56.920 56.400 0.007 0.000 1.299 105 E CB -1.199 28.504 29.700 0.005 0.000 4.485 105 E HN 0.171 nan 8.360 nan 0.000 0.757 106 N N 1.335 120.047 118.700 0.019 0.000 2.216 106 N HA -0.024 4.716 4.740 -0.000 0.000 0.183 106 N C 1.714 177.242 175.510 0.030 0.000 1.017 106 N CA 1.354 54.424 53.050 0.033 0.000 0.861 106 N CB -0.078 38.444 38.487 0.058 0.000 0.986 106 N HN 0.308 nan 8.380 nan 0.000 0.428 107 A N 1.666 124.499 122.820 0.022 0.000 1.902 107 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 107 A C 2.316 179.903 177.584 0.005 0.000 1.181 107 A CA 0.848 52.888 52.037 0.006 0.000 0.623 107 A CB -0.608 18.385 19.000 -0.012 0.000 0.818 107 A HN 0.142 nan 8.150 nan 0.000 0.443 108 I N -0.688 119.887 120.570 0.008 0.000 2.179 108 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 108 I C 2.593 178.716 176.117 0.009 0.000 1.088 108 I CA 1.746 63.052 61.300 0.010 0.000 1.357 108 I CB -0.303 37.703 38.000 0.010 0.000 1.051 108 I HN 0.536 nan 8.210 nan 0.000 0.409 109 E N 1.308 121.513 120.200 0.008 0.000 2.049 109 E HA -0.259 4.091 4.350 -0.000 0.000 0.198 109 E C 2.363 178.966 176.600 0.004 0.000 1.007 109 E CA 1.570 57.972 56.400 0.005 0.000 0.809 109 E CB -0.110 29.593 29.700 0.005 0.000 0.749 109 E HN 0.425 nan 8.360 nan 0.000 0.450 110 L N 0.474 121.702 121.223 0.008 0.000 2.012 110 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 110 L C 2.759 179.634 176.870 0.008 0.000 1.073 110 L CA 1.337 56.179 54.840 0.005 0.000 0.748 110 L CB -0.592 41.468 42.059 0.002 0.000 0.891 110 L HN 0.232 nan 8.230 nan 0.000 0.431 111 A N 0.253 123.080 122.820 0.012 0.000 1.873 111 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 111 A C 2.391 179.985 177.584 0.017 0.000 1.193 111 A CA 1.951 54.000 52.037 0.020 0.000 0.629 111 A CB -0.580 18.436 19.000 0.027 0.000 0.826 111 A HN 0.363 nan 8.150 nan 0.000 0.447 112 R N -0.826 119.681 120.500 0.012 0.000 2.081 112 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 112 R C 2.055 178.356 176.300 0.002 0.000 1.131 112 R CA 1.403 57.507 56.100 0.007 0.000 0.960 112 R CB -0.704 29.598 30.300 0.003 0.000 0.856 112 R HN 0.397 nan 8.270 nan 0.000 0.436 113 V N 0.811 120.724 119.914 -0.001 0.000 2.295 113 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 113 V C 2.417 178.511 176.094 0.000 0.000 1.049 113 V CA 1.606 63.901 62.300 -0.008 0.000 1.024 113 V CB -0.342 31.472 31.823 -0.015 0.000 0.648 113 V HN 0.116 nan 8.190 nan 0.000 0.447 114 V N 0.350 120.269 119.914 0.009 0.000 2.261 114 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 114 V C 2.450 178.557 176.094 0.021 0.000 1.047 114 V CA 2.415 64.726 62.300 0.019 0.000 1.015 114 V CB -0.714 31.124 31.823 0.025 0.000 0.642 114 V HN 0.692 nan 8.190 nan 0.000 0.446 115 D N 0.049 120.460 120.400 0.018 0.000 2.127 115 D HA -0.266 4.374 4.640 -0.000 0.000 0.190 115 D C 2.365 178.673 176.300 0.013 0.000 1.000 115 D CA 1.942 55.951 54.000 0.015 0.000 0.839 115 D CB -0.111 40.696 40.800 0.012 0.000 0.955 115 D HN 0.309 nan 8.370 nan 0.000 0.446 116 R N -0.108 120.397 120.500 0.009 0.000 2.117 116 R HA -0.140 4.200 4.340 -0.000 0.000 0.243 116 R C 2.605 178.912 176.300 0.012 0.000 1.143 116 R CA 1.791 57.895 56.100 0.006 0.000 0.968 116 R CB -0.220 30.078 30.300 -0.003 0.000 0.863 116 R HN 0.287 nan 8.270 nan 0.000 0.444 117 S N -0.141 115.567 115.700 0.014 0.000 2.461 117 S HA -0.002 4.468 4.470 -0.000 0.000 0.228 117 S C 1.951 176.580 174.600 0.049 0.000 1.005 117 S CA 0.434 58.648 58.200 0.023 0.000 0.942 117 S CB -0.115 63.094 63.200 0.017 0.000 0.776 117 S HN 0.220 nan 8.310 nan 0.000 0.514 118 L N 0.530 121.780 121.223 0.044 0.000 2.095 118 L HA 0.155 4.495 4.340 -0.000 0.000 0.204 118 L C 3.124 180.018 176.870 0.039 0.000 1.080 118 L CA 1.194 56.064 54.840 0.050 0.000 0.759 118 L CB -0.378 41.701 42.059 0.033 0.000 0.914 118 L HN 0.290 nan 8.230 nan 0.000 0.439 119 R N 0.188 120.704 120.500 0.026 0.000 2.055 119 R HA -0.124 4.216 4.340 -0.000 0.000 0.226 119 R C 1.840 178.157 176.300 0.028 0.000 1.135 119 R CA 1.561 57.672 56.100 0.017 0.000 0.959 119 R CB -0.002 30.304 30.300 0.011 0.000 0.854 119 R HN 0.242 nan 8.270 nan 0.000 0.431 120 D N -0.003 120.416 120.400 0.032 0.000 2.219 120 D HA -0.110 4.530 4.640 -0.000 0.000 0.205 120 D C 1.807 178.143 176.300 0.060 0.000 0.970 120 D CA 1.548 55.569 54.000 0.035 0.000 0.851 120 D CB -0.067 40.747 40.800 0.022 0.000 0.943 120 D HN 0.309 nan 8.370 nan 0.000 0.488 121 S N 0.214 115.966 115.700 0.088 0.000 2.489 121 S HA -0.068 4.402 4.470 -0.000 0.000 0.228 121 S C 0.841 175.574 174.600 0.222 0.000 0.995 121 S CA 0.060 58.357 58.200 0.162 0.000 0.934 121 S CB -0.177 63.146 63.200 0.205 0.000 0.771 121 S HN 0.132 nan 8.310 nan 0.000 0.522 122 K N 0.282 120.747 120.400 0.107 0.000 3.096 122 K HA -0.207 4.113 4.320 -0.000 0.000 0.266 122 K C 0.998 177.551 176.600 -0.078 0.000 1.043 122 K CA 0.531 56.834 56.287 0.027 0.000 0.758 122 K CB -2.180 30.339 32.500 0.031 0.000 1.260 122 K HN 0.591 nan 8.250 nan 0.000 0.481 123 A N 0.275 123.091 122.820 -0.007 0.000 1.897 123 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 123 A C 0.946 178.408 177.584 -0.204 0.000 1.181 123 A CA 0.818 52.778 52.037 -0.128 0.000 0.620 123 A CB 0.143 19.223 19.000 0.133 0.000 0.821 123 A HN 0.319 nan 8.150 nan 0.000 0.443 124 L N 0.509 121.659 121.223 -0.121 0.000 2.287 124 L HA 0.464 4.804 4.340 -0.000 0.000 0.287 124 L C -1.056 175.746 176.870 -0.113 0.000 1.022 124 L CA -0.715 54.043 54.840 -0.137 0.000 0.814 124 L CB 1.345 43.340 42.059 -0.106 0.000 1.217 124 L HN 0.126 nan 8.230 nan 0.000 0.420 125 D N 4.702 125.028 120.400 -0.124 0.000 2.393 125 D HA 0.134 4.774 4.640 -0.000 0.000 0.232 125 D C 1.060 177.322 176.300 -0.064 0.000 1.192 125 D CA 0.045 53.991 54.000 -0.090 0.000 0.882 125 D CB 0.644 41.387 40.800 -0.095 0.000 1.038 125 D HN 0.678 nan 8.370 nan 0.000 0.499 126 L N 2.560 123.753 121.223 -0.050 0.000 2.201 126 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 126 L C 2.438 179.290 176.870 -0.028 0.000 1.105 126 L CA 1.333 56.149 54.840 -0.040 0.000 0.775 126 L CB -0.522 41.513 42.059 -0.040 0.000 0.913 126 L HN 0.464 nan 8.230 nan 0.000 0.440 127 T N -3.405 111.133 114.554 -0.027 0.000 3.035 127 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 127 T C 1.553 176.246 174.700 -0.012 0.000 1.109 127 T CA 0.703 62.791 62.100 -0.020 0.000 1.119 127 T CB -0.141 68.716 68.868 -0.018 0.000 0.900 127 T HN 0.264 nan 8.240 nan 0.000 0.503 128 K N 0.419 120.811 120.400 -0.013 0.000 2.437 128 K HA 0.364 4.684 4.320 -0.000 0.000 0.198 128 K C 0.877 177.501 176.600 0.039 0.000 1.024 128 K CA -0.062 56.225 56.287 0.000 0.000 1.148 128 K CB 0.095 32.581 32.500 -0.023 0.000 0.860 128 K HN 0.381 nan 8.250 nan 0.000 0.515 129 L N 1.042 122.299 121.223 0.057 0.000 2.700 129 L HA 0.146 4.486 4.340 -0.000 0.000 0.234 129 L C -0.094 176.866 176.870 0.149 0.000 1.156 129 L CA -0.243 54.697 54.840 0.167 0.000 0.946 129 L CB 0.728 42.867 42.059 0.133 0.000 1.216 129 L HN -0.132 nan 8.230 nan 0.000 0.493 130 V N 0.614 120.559 119.914 0.052 0.000 2.583 130 V HA 0.134 4.254 4.120 -0.000 0.000 0.287 130 V C 1.084 177.161 176.094 -0.028 0.000 1.051 130 V CA 0.160 62.450 62.300 -0.016 0.000 1.010 130 V CB 2.005 33.812 31.823 -0.026 0.000 0.988 130 V HN 0.172 nan 8.190 nan 0.000 0.478 131 I N 2.609 123.110 120.570 -0.115 0.000 2.834 131 I HA 0.253 4.423 4.170 -0.000 0.000 0.239 131 I C 1.240 177.303 176.117 -0.089 0.000 1.073 131 I CA 0.821 62.043 61.300 -0.130 0.000 1.459 131 I CB 0.023 37.853 38.000 -0.283 0.000 1.288 131 I HN 0.696 nan 8.210 nan 0.000 0.455 132 E N 2.564 122.702 120.200 -0.104 0.000 2.155 132 E HA 0.450 4.800 4.350 -0.000 0.000 0.264 132 E C -2.628 173.932 176.600 -0.067 0.000 0.886 132 E CA -2.323 54.034 56.400 -0.072 0.000 0.752 132 E CB 0.242 29.901 29.700 -0.070 0.000 1.133 132 E HN 0.022 nan 8.360 nan 0.000 0.414 133 P HA 0.215 nan 4.420 nan 0.000 0.263 133 P C 1.236 178.512 177.300 -0.040 0.000 1.195 133 P CA 1.920 64.995 63.100 -0.042 0.000 0.762 133 P CB 1.097 32.779 31.700 -0.029 0.000 0.799 134 G N 1.712 110.486 108.800 -0.043 0.000 2.304 134 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.252 134 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.252 134 G C 1.192 176.068 174.900 -0.039 0.000 1.014 134 G CA 0.845 45.924 45.100 -0.034 0.000 0.619 134 G HN 0.783 nan 8.290 nan 0.000 0.525 135 K N -0.492 119.878 120.400 -0.051 0.000 2.172 135 K HA 0.729 5.049 4.320 -0.000 0.000 0.203 135 K C 1.304 177.857 176.600 -0.078 0.000 1.040 135 K CA 2.119 58.373 56.287 -0.055 0.000 0.974 135 K CB -0.059 32.410 32.500 -0.051 0.000 0.857 135 K HN 2.091 nan 8.250 nan 0.000 0.464 136 S N -0.432 115.205 115.700 -0.107 0.000 2.572 136 S HA 0.602 5.072 4.470 -0.000 0.000 0.274 136 S C -0.565 173.915 174.600 -0.201 0.000 1.150 136 S CA -0.116 57.992 58.200 -0.155 0.000 0.944 136 S CB 0.800 63.893 63.200 -0.178 0.000 1.071 136 S HN 1.132 nan 8.310 nan 0.000 0.479 137 V N -0.794 118.989 119.914 -0.218 0.000 3.130 137 V HA 0.809 4.929 4.120 -0.000 0.000 0.310 137 V C -1.247 174.715 176.094 -0.220 0.000 1.158 137 V CA -1.532 60.641 62.300 -0.212 0.000 1.029 137 V CB 0.883 32.623 31.823 -0.137 0.000 1.057 137 V HN 0.979 nan 8.190 nan 0.000 0.436 138 W N 0.433 121.694 121.300 -0.065 0.000 2.287 138 W HA 0.608 5.268 4.660 -0.000 0.000 0.313 138 W C 0.325 176.786 176.519 -0.098 0.000 1.267 138 W CA -0.024 57.291 57.345 -0.050 0.000 1.201 138 W CB 1.384 30.822 29.460 -0.037 0.000 1.196 138 W HN 0.615 nan 8.180 nan 0.000 0.536 139 T N 3.218 117.893 114.554 0.201 0.000 2.749 139 T HA 0.307 4.657 4.350 -0.000 0.000 0.287 139 T C -0.430 174.260 174.700 -0.016 0.000 0.970 139 T CA -0.627 61.450 62.100 -0.039 0.000 0.980 139 T CB 0.768 69.530 68.868 -0.176 0.000 0.924 139 T HN 0.059 nan 8.240 nan 0.000 0.456 140 V N 4.542 124.389 119.914 -0.112 0.000 2.334 140 V HA 0.247 4.367 4.120 -0.000 0.000 0.267 140 V C -0.584 175.453 176.094 -0.095 0.000 1.040 140 V CA -0.994 61.277 62.300 -0.048 0.000 0.866 140 V CB -0.023 31.768 31.823 -0.053 0.000 1.019 140 V HN 0.842 nan 8.190 nan 0.000 0.468 141 W N 5.671 127.003 121.300 0.053 0.000 2.387 141 W HA 0.524 5.184 4.660 -0.000 0.000 0.310 141 W C -0.183 176.365 176.519 0.049 0.000 1.181 141 W CA -0.484 56.896 57.345 0.058 0.000 1.333 141 W CB 0.930 30.430 29.460 0.066 0.000 1.286 141 W HN 0.371 nan 8.180 nan 0.000 0.455 142 L N 5.672 127.038 121.223 0.238 0.000 2.276 142 L HA 0.422 4.762 4.340 -0.000 0.000 0.286 142 L C -0.677 176.316 176.870 0.206 0.000 1.024 142 L CA -0.232 54.712 54.840 0.174 0.000 0.826 142 L CB 0.380 42.499 42.059 0.101 0.000 1.211 142 L HN 0.288 nan 8.230 nan 0.000 0.422 143 D N 5.070 125.596 120.400 0.210 0.000 2.344 143 D HA 0.348 4.988 4.640 -0.000 0.000 0.239 143 D C -0.914 175.551 176.300 0.276 0.000 1.064 143 D CA -0.161 53.994 54.000 0.258 0.000 0.829 143 D CB 2.511 43.482 40.800 0.284 0.000 1.129 143 D HN 0.243 nan 8.370 nan 0.000 0.506 144 V N 3.486 123.556 119.914 0.259 0.000 2.357 144 V HA 0.215 4.335 4.120 -0.000 0.000 0.284 144 V C -0.885 175.346 176.094 0.228 0.000 1.018 144 V CA -0.703 61.724 62.300 0.211 0.000 0.841 144 V CB 0.772 32.655 31.823 0.099 0.000 0.991 144 V HN 0.390 nan 8.190 nan 0.000 0.437 145 Y N 3.355 123.668 120.300 0.022 0.000 2.356 145 Y HA 0.468 5.018 4.550 -0.000 0.000 0.334 145 Y C 0.217 176.117 175.900 -0.001 0.000 0.958 145 Y CA -0.858 57.254 58.100 0.018 0.000 1.196 145 Y CB 1.921 40.397 38.460 0.026 0.000 1.137 145 Y HN 0.400 nan 8.280 nan 0.000 0.485 146 V N 6.532 126.461 119.914 0.025 0.000 2.405 146 V HA 0.056 4.176 4.120 -0.000 0.000 0.264 146 V C 0.893 177.014 176.094 0.044 0.000 1.048 146 V CA 0.239 62.539 62.300 -0.000 0.000 0.966 146 V CB 0.445 32.229 31.823 -0.064 0.000 1.015 146 V HN 0.832 nan 8.190 nan 0.000 0.477 147 L N 2.368 123.619 121.223 0.045 0.000 2.408 147 L HA 0.377 4.717 4.340 -0.000 0.000 0.215 147 L C 0.369 177.271 176.870 0.054 0.000 1.081 147 L CA 0.596 55.473 54.840 0.062 0.000 0.840 147 L CB 0.289 42.376 42.059 0.046 0.000 1.002 147 L HN 0.552 nan 8.230 nan 0.000 0.468 148 D N -1.043 119.377 120.400 0.034 0.000 2.736 148 D HA 0.172 4.812 4.640 -0.000 0.000 0.243 148 D C -1.520 174.814 176.300 0.056 0.000 1.304 148 D CA -0.452 53.580 54.000 0.053 0.000 0.934 148 D CB 1.271 42.087 40.800 0.026 0.000 1.382 148 D HN -0.095 nan 8.370 nan 0.000 0.571 149 Y N 2.231 122.534 120.300 0.007 0.000 2.595 149 Y HA 0.454 5.004 4.550 0.000 0.000 0.347 149 Y C 1.213 177.116 175.900 0.006 0.000 1.025 149 Y CA -0.127 57.977 58.100 0.006 0.000 1.295 149 Y CB 1.037 39.499 38.460 0.003 0.000 1.147 149 Y HN 0.554 nan 8.280 nan 0.000 0.515 150 G N 2.839 111.700 108.800 0.101 0.000 3.774 150 G HA2 0.441 4.401 3.960 -0.000 0.000 0.287 150 G HA3 0.441 4.401 3.960 -0.000 0.000 0.287 150 G C 0.246 175.200 174.900 0.090 0.000 1.030 150 G CA 0.058 45.220 45.100 0.104 0.000 0.824 150 G HN 1.051 nan 8.290 nan 0.000 0.518 151 G N 0.493 109.366 108.800 0.121 0.000 2.719 151 G HA2 0.154 4.114 3.960 -0.000 0.000 0.686 151 G HA3 0.154 4.114 3.960 -0.000 0.000 0.686 151 G C 0.051 174.939 174.900 -0.019 0.000 1.201 151 G CA 0.036 45.192 45.100 0.093 0.000 0.768 151 G HN 1.310 nan 8.290 nan 0.000 0.629 152 N N -0.882 117.815 118.700 -0.005 0.000 2.725 152 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 152 N C 1.486 176.952 175.510 -0.074 0.000 1.031 152 N CA 1.703 54.737 53.050 -0.026 0.000 0.720 152 N CB -0.956 37.517 38.487 -0.023 0.000 0.930 152 N HN 1.421 nan 8.380 nan 0.000 0.543 153 V N -0.055 119.754 119.914 -0.175 0.000 2.392 153 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 153 V C 2.334 178.363 176.094 -0.108 0.000 1.059 153 V CA 1.876 64.028 62.300 -0.246 0.000 1.051 153 V CB -0.470 31.062 31.823 -0.484 0.000 0.658 153 V HN 0.573 nan 8.190 nan 0.000 0.455 154 L N 0.588 121.779 121.223 -0.054 0.000 1.989 154 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 154 L C 2.079 178.959 176.870 0.016 0.000 1.071 154 L CA 2.271 57.103 54.840 -0.012 0.000 0.749 154 L CB -0.972 41.089 42.059 0.003 0.000 0.890 154 L HN 0.325 nan 8.230 nan 0.000 0.431 155 D N -0.166 120.263 120.400 0.047 0.000 2.144 155 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 155 D C 2.205 178.544 176.300 0.065 0.000 0.984 155 D CA 1.489 55.548 54.000 0.099 0.000 0.834 155 D CB -0.313 40.613 40.800 0.211 0.000 0.955 155 D HN 0.517 nan 8.370 nan 0.000 0.465 156 A N 0.206 123.046 122.820 0.033 0.000 1.898 156 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 156 A C 2.478 180.057 177.584 -0.009 0.000 1.181 156 A CA 1.166 53.204 52.037 0.002 0.000 0.620 156 A CB -0.929 18.053 19.000 -0.031 0.000 0.819 156 A HN 0.345 nan 8.150 nan 0.000 0.442 157 C N -1.021 118.272 119.300 -0.012 0.000 2.429 157 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 157 C C 3.061 178.062 174.990 0.019 0.000 1.262 157 C CA 1.605 60.623 59.018 -0.000 0.000 1.733 157 C CB -1.452 26.284 27.740 -0.007 0.000 2.010 157 C HN 0.654 nan 8.230 nan 0.000 0.483 158 T N 1.517 116.086 114.554 0.025 0.000 2.746 158 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 158 T C 1.708 176.430 174.700 0.037 0.000 1.039 158 T CA 1.244 63.367 62.100 0.038 0.000 1.142 158 T CB -0.309 68.588 68.868 0.047 0.000 0.866 158 T HN 0.457 nan 8.240 nan 0.000 0.444 159 L N 0.783 122.017 121.223 0.019 0.000 2.017 159 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 159 L C 3.075 179.947 176.870 0.004 0.000 1.073 159 L CA 1.343 56.182 54.840 -0.000 0.000 0.745 159 L CB -0.710 41.330 42.059 -0.033 0.000 0.894 159 L HN 0.243 nan 8.230 nan 0.000 0.432 160 A N -0.659 122.162 122.820 0.002 0.000 1.902 160 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 160 A C 2.507 180.115 177.584 0.040 0.000 1.181 160 A CA 2.147 54.191 52.037 0.011 0.000 0.623 160 A CB -0.668 18.337 19.000 0.009 0.000 0.818 160 A HN 0.385 nan 8.150 nan 0.000 0.443 161 S N -0.421 115.308 115.700 0.048 0.000 2.353 161 S HA -0.150 4.320 4.470 -0.000 0.000 0.222 161 S C 1.932 176.579 174.600 0.078 0.000 1.035 161 S CA 1.540 59.776 58.200 0.061 0.000 1.025 161 S CB -0.614 62.619 63.200 0.056 0.000 0.902 161 S HN 0.342 nan 8.310 nan 0.000 0.440 162 V N 2.112 122.083 119.914 0.094 0.000 2.287 162 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 162 V C 2.654 178.879 176.094 0.217 0.000 1.053 162 V CA 1.775 64.172 62.300 0.162 0.000 1.027 162 V CB -1.272 30.646 31.823 0.159 0.000 0.646 162 V HN 0.547 nan 8.190 nan 0.000 0.447 163 A N -0.032 122.863 122.820 0.126 0.000 1.877 163 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 163 A C 2.434 180.092 177.584 0.123 0.000 1.186 163 A CA 2.215 54.318 52.037 0.110 0.000 0.620 163 A CB -0.855 18.167 19.000 0.036 0.000 0.822 163 A HN 0.587 nan 8.150 nan 0.000 0.443 164 A N -0.342 122.531 122.820 0.088 0.000 1.902 164 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 164 A C 2.179 179.797 177.584 0.056 0.000 1.181 164 A CA 1.515 53.595 52.037 0.070 0.000 0.623 164 A CB -0.613 18.425 19.000 0.063 0.000 0.818 164 A HN 0.479 nan 8.150 nan 0.000 0.443 165 L N -2.392 118.863 121.223 0.052 0.000 2.017 165 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 165 L C 2.550 179.376 176.870 -0.073 0.000 1.073 165 L CA 1.564 56.387 54.840 -0.028 0.000 0.745 165 L CB -0.655 41.369 42.059 -0.059 0.000 0.894 165 L HN 0.457 nan 8.230 nan 0.000 0.432 166 Y N -0.431 119.857 120.300 -0.020 0.000 2.274 166 Y HA -0.216 4.334 4.550 -0.000 0.000 0.290 166 Y C 2.503 178.385 175.900 -0.031 0.000 1.145 166 Y CA 1.500 59.586 58.100 -0.024 0.000 1.203 166 Y CB -0.272 38.184 38.460 -0.006 0.000 0.984 166 Y HN 0.277 nan 8.280 nan 0.000 0.533 167 N N -0.256 118.512 118.700 0.114 0.000 2.467 167 N HA -0.065 4.675 4.740 -0.000 0.000 0.184 167 N C -0.282 175.223 175.510 -0.008 0.000 1.106 167 N CA 0.267 53.351 53.050 0.056 0.000 0.892 167 N CB 0.128 38.652 38.487 0.061 0.000 0.969 167 N HN 0.114 nan 8.380 nan 0.000 0.454 168 T N 1.745 116.271 114.554 -0.046 0.000 2.834 168 T HA 0.107 4.457 4.350 -0.000 0.000 0.298 168 T C -0.038 174.556 174.700 -0.177 0.000 0.966 168 T CA 0.223 62.260 62.100 -0.105 0.000 1.141 168 T CB 1.033 69.825 68.868 -0.127 0.000 0.905 168 T HN 0.016 nan 8.240 nan 0.000 0.535 169 K N 2.458 122.716 120.400 -0.235 0.000 2.201 169 K HA 0.504 4.824 4.320 -0.000 0.000 0.278 169 K C -0.567 175.676 176.600 -0.595 0.000 1.027 169 K CA -0.456 55.593 56.287 -0.398 0.000 0.909 169 K CB 1.177 33.400 32.500 -0.461 0.000 1.062 169 K HN 0.317 nan 8.250 nan 0.000 0.465 170 V N 4.321 123.902 119.914 -0.556 0.000 2.472 170 V HA 0.344 4.464 4.120 -0.000 0.000 0.290 170 V C -0.518 175.262 176.094 -0.523 0.000 1.037 170 V CA -0.793 61.162 62.300 -0.576 0.000 0.908 170 V CB 0.502 32.050 31.823 -0.458 0.000 0.985 170 V HN 0.573 nan 8.190 nan 0.000 0.454 171 Y N 1.443 121.682 120.300 -0.100 0.000 2.519 171 Y HA 0.618 5.168 4.550 -0.000 0.000 0.324 171 Y C 0.841 176.828 175.900 0.144 0.000 1.214 171 Y CA -0.671 57.453 58.100 0.041 0.000 1.260 171 Y CB 0.720 39.222 38.460 0.069 0.000 1.311 171 Y HN 0.615 nan 8.280 nan 0.000 0.505 172 K N 0.355 120.937 120.400 0.303 0.000 2.382 172 K HA 0.514 4.834 4.320 -0.000 0.000 0.275 172 K C -0.910 175.822 176.600 0.220 0.000 1.009 172 K CA -0.437 55.976 56.287 0.209 0.000 0.970 172 K CB -0.123 32.462 32.500 0.141 0.000 0.934 172 K HN 0.503 nan 8.250 nan 0.000 0.479 173 V N 1.848 121.863 119.914 0.168 0.000 2.328 173 V HA 0.548 4.668 4.120 -0.000 0.000 0.278 173 V C 0.544 176.667 176.094 0.049 0.000 1.021 173 V CA -0.655 61.707 62.300 0.102 0.000 0.838 173 V CB 0.677 32.534 31.823 0.056 0.000 0.999 173 V HN 0.989 nan 8.190 nan 0.000 0.447 174 E N 3.067 123.287 120.200 0.034 0.000 2.152 174 E HA 0.647 4.997 4.350 -0.000 0.000 0.285 174 E C 0.054 176.651 176.600 -0.004 0.000 1.043 174 E CA 0.209 56.619 56.400 0.017 0.000 0.839 174 E CB 1.171 30.882 29.700 0.018 0.000 1.069 174 E HN 1.025 nan 8.360 nan 0.000 0.399 181 S N 0.281 115.962 115.700 -0.031 0.000 2.536 181 S HA 0.823 5.293 4.470 -0.000 0.000 0.287 181 S C -0.684 173.924 174.600 0.013 0.000 1.101 181 S CA -0.291 57.903 58.200 -0.010 0.000 0.950 181 S CB 1.740 64.938 63.200 -0.003 0.000 1.056 181 S HN 1.524 nan 8.310 nan 0.000 0.481 182 V N 3.369 123.305 119.914 0.038 0.000 2.394 182 V HA 0.423 4.543 4.120 -0.000 0.000 0.282 182 V C 0.313 176.440 176.094 0.056 0.000 1.031 182 V CA -0.983 61.377 62.300 0.101 0.000 0.881 182 V CB 1.220 33.144 31.823 0.168 0.000 0.982 182 V HN 0.917 nan 8.190 nan 0.000 0.451 183 N N 4.202 122.949 118.700 0.079 0.000 2.558 183 N HA 0.214 4.954 4.740 -0.000 0.000 0.233 183 N C 0.647 176.154 175.510 -0.005 0.000 1.038 183 N CA -0.467 52.604 53.050 0.035 0.000 0.934 183 N CB 0.596 39.117 38.487 0.057 0.000 1.175 183 N HN 0.598 nan 8.380 nan 0.000 0.512 184 K N 1.632 121.929 120.400 -0.172 0.000 2.551 184 K HA -0.017 4.303 4.320 -0.000 0.000 0.192 184 K C 0.134 176.548 176.600 -0.309 0.000 1.027 184 K CA 0.377 56.333 56.287 -0.551 0.000 1.059 184 K CB 0.053 32.194 32.500 -0.597 0.000 0.831 184 K HN 0.601 nan 8.250 nan 0.000 0.508 185 N N -0.544 118.132 118.700 -0.040 0.000 2.235 185 N HA 0.010 4.750 4.740 -0.000 0.000 0.231 185 N C -0.525 175.054 175.510 0.115 0.000 1.177 185 N CA -0.045 53.038 53.050 0.054 0.000 0.874 185 N CB 0.373 38.869 38.487 0.014 0.000 1.097 185 N HN 0.028 nan 8.380 nan 0.000 0.518 186 E N 0.423 120.728 120.200 0.175 0.000 2.207 186 E HA 0.490 4.840 4.350 -0.000 0.000 0.250 186 E C -0.934 175.796 176.600 0.217 0.000 0.890 186 E CA -0.859 55.636 56.400 0.158 0.000 0.749 186 E CB 0.800 30.566 29.700 0.109 0.000 1.193 186 E HN 0.166 nan 8.360 nan 0.000 0.423 187 V N 3.308 123.299 119.914 0.128 0.000 2.470 187 V HA 0.055 4.175 4.120 -0.000 0.000 0.276 187 V C 1.313 177.382 176.094 -0.042 0.000 1.040 187 V CA 0.110 62.384 62.300 -0.044 0.000 1.008 187 V CB 1.146 32.904 31.823 -0.109 0.000 0.990 187 V HN 0.747 nan 8.190 nan 0.000 0.477 188 V N 4.246 124.119 119.914 -0.069 0.000 2.949 188 V HA 0.462 4.582 4.120 -0.000 0.000 0.245 188 V C 1.098 177.157 176.094 -0.058 0.000 1.086 188 V CA 1.613 63.897 62.300 -0.027 0.000 1.097 188 V CB 0.496 32.335 31.823 0.027 0.000 0.762 188 V HN 1.031 nan 8.190 nan 0.000 0.470 189 G N -0.858 107.871 108.800 -0.118 0.000 2.435 189 G HA2 0.362 4.322 3.960 -0.000 0.000 0.296 189 G HA3 0.362 4.322 3.960 -0.000 0.000 0.296 189 G C -1.540 173.259 174.900 -0.167 0.000 1.240 189 G CA -0.626 44.405 45.100 -0.115 0.000 0.872 189 G HN 0.025 nan 8.290 nan 0.000 0.480 190 K N -0.755 119.555 120.400 -0.149 0.000 2.346 190 K HA 0.638 4.958 4.320 -0.000 0.000 0.238 190 K C -1.039 175.439 176.600 -0.202 0.000 1.039 190 K CA -0.954 55.229 56.287 -0.174 0.000 0.861 190 K CB 2.108 34.533 32.500 -0.125 0.000 1.278 190 K HN 0.195 nan 8.250 nan 0.000 0.460 191 L N 2.939 124.021 121.223 -0.234 0.000 2.456 191 L HA 0.110 4.450 4.340 -0.000 0.000 0.272 191 L C -1.923 174.812 176.870 -0.225 0.000 1.189 191 L CA -1.522 53.171 54.840 -0.246 0.000 0.846 191 L CB -0.262 41.638 42.059 -0.265 0.000 1.111 191 L HN 0.411 nan 8.230 nan 0.000 0.475 192 P HA 0.124 nan 4.420 nan 0.000 0.249 192 P C -0.848 176.328 177.300 -0.207 0.000 1.737 192 P CA 0.024 63.028 63.100 -0.159 0.000 1.128 192 P CB -0.190 31.445 31.700 -0.109 0.000 1.942 193 L N 3.076 124.136 121.223 -0.271 0.000 2.282 193 L HA 0.313 4.653 4.340 -0.000 0.000 0.288 193 L C 1.602 178.313 176.870 -0.264 0.000 1.033 193 L CA -0.560 54.074 54.840 -0.343 0.000 0.807 193 L CB 0.955 42.615 42.059 -0.665 0.000 1.209 193 L HN 0.045 nan 8.230 nan 0.000 0.423 194 N N 1.981 120.458 118.700 -0.372 0.000 2.207 194 N HA -0.013 4.727 4.740 -0.000 0.000 0.182 194 N C -0.773 174.520 175.510 -0.363 0.000 1.020 194 N CA 1.011 53.756 53.050 -0.508 0.000 0.858 194 N CB 0.265 38.182 38.487 -0.951 0.000 0.991 194 N HN 0.545 nan 8.380 nan 0.000 0.427 195 Y N -2.823 117.554 120.300 0.128 0.000 2.732 195 Y HA 0.487 5.037 4.550 -0.000 0.000 0.342 195 Y C -2.935 173.122 175.900 0.263 0.000 1.203 195 Y CA -2.567 55.647 58.100 0.190 0.000 1.092 195 Y CB -0.028 38.493 38.460 0.102 0.000 1.345 195 Y HN -0.205 nan 8.280 nan 0.000 0.458 196 P HA 0.395 nan 4.420 nan 0.000 0.274 196 P C -0.921 176.541 177.300 0.270 0.000 1.260 196 P CA -0.220 63.073 63.100 0.322 0.000 0.793 196 P CB 2.011 33.752 31.700 0.067 0.000 1.048 197 V N 0.041 120.069 119.914 0.191 0.000 2.841 197 V HA 0.398 4.518 4.120 -0.000 0.000 0.310 197 V C -0.090 176.064 176.094 0.101 0.000 1.090 197 V CA -0.720 61.666 62.300 0.143 0.000 0.930 197 V CB 2.455 34.372 31.823 0.157 0.000 1.014 197 V HN 0.507 nan 8.190 nan 0.000 0.425 198 V N 1.182 121.158 119.914 0.103 0.000 2.823 198 V HA 0.829 4.949 4.120 -0.000 0.000 0.312 198 V C -0.379 175.798 176.094 0.139 0.000 1.072 198 V CA -0.457 61.900 62.300 0.095 0.000 0.937 198 V CB 2.065 33.922 31.823 0.057 0.000 1.013 198 V HN 0.781 nan 8.190 nan 0.000 0.430 199 T N 4.601 119.230 114.554 0.124 0.000 2.792 199 T HA 0.751 5.101 4.350 -0.000 0.000 0.280 199 T C -0.650 174.180 174.700 0.217 0.000 0.990 199 T CA 0.024 62.211 62.100 0.146 0.000 0.960 199 T CB 1.112 70.032 68.868 0.086 0.000 0.939 199 T HN 0.585 nan 8.240 nan 0.000 0.439 200 I N 2.546 123.295 120.570 0.298 0.000 2.389 200 I HA 0.340 4.510 4.170 -0.000 0.000 0.288 200 I C 0.168 176.465 176.117 0.299 0.000 0.999 200 I CA -0.086 61.433 61.300 0.366 0.000 1.129 200 I CB 1.911 40.158 38.000 0.412 0.000 1.288 200 I HN 0.495 nan 8.210 nan 0.000 0.444 201 S N 5.010 120.834 115.700 0.206 0.000 2.442 201 S HA 0.625 5.095 4.470 -0.000 0.000 0.297 201 S C -0.414 174.242 174.600 0.092 0.000 1.131 201 S CA -0.599 57.673 58.200 0.120 0.000 1.092 201 S CB 1.288 64.522 63.200 0.058 0.000 0.998 201 S HN 0.281 nan 8.310 nan 0.000 0.478 202 V N 3.015 123.007 119.914 0.131 0.000 2.409 202 V HA 0.678 4.798 4.120 -0.000 0.000 0.291 202 V C 0.152 176.292 176.094 0.076 0.000 1.020 202 V CA -0.782 61.580 62.300 0.103 0.000 0.848 202 V CB 1.286 33.211 31.823 0.170 0.000 0.990 202 V HN 0.951 nan 8.190 nan 0.000 0.430 203 A N 4.501 127.348 122.820 0.044 0.000 2.301 203 A HA 0.682 5.002 4.320 -0.000 0.000 0.312 203 A C -0.072 177.555 177.584 0.072 0.000 1.182 203 A CA -0.634 51.436 52.037 0.056 0.000 0.826 203 A CB 0.661 19.696 19.000 0.057 0.000 1.134 203 A HN 0.875 nan 8.150 nan 0.000 0.501 204 K N 2.348 122.796 120.400 0.080 0.000 2.262 204 K HA 0.518 4.838 4.320 -0.000 0.000 0.282 204 K C -1.467 175.210 176.600 0.128 0.000 1.066 204 K CA -0.202 56.142 56.287 0.093 0.000 0.901 204 K CB 0.825 33.367 32.500 0.069 0.000 1.089 204 K HN 0.332 nan 8.250 nan 0.000 0.476 205 V N 5.042 125.078 119.914 0.202 0.000 2.444 205 V HA 0.161 4.281 4.120 -0.000 0.000 0.294 205 V C 0.222 176.493 176.094 0.295 0.000 1.022 205 V CA -0.480 61.976 62.300 0.261 0.000 0.850 205 V CB 0.814 32.893 31.823 0.426 0.000 0.992 205 V HN 1.190 nan 8.190 nan 0.000 0.426 206 D N 3.459 123.970 120.400 0.183 0.000 3.771 206 D HA -0.294 4.346 4.640 -0.000 0.000 0.145 206 D C 1.324 177.655 176.300 0.051 0.000 0.892 206 D CA 2.320 56.404 54.000 0.140 0.000 1.080 206 D CB -0.169 40.780 40.800 0.249 0.000 0.498 206 D HN 0.808 nan 8.370 nan 0.000 0.499 207 K N -0.108 120.230 120.400 -0.104 0.000 2.437 207 K HA 0.214 4.534 4.320 -0.000 0.000 0.205 207 K C -0.391 175.942 176.600 -0.444 0.000 1.026 207 K CA -0.152 55.951 56.287 -0.307 0.000 1.153 207 K CB 0.158 32.417 32.500 -0.400 0.000 0.863 207 K HN 0.365 nan 8.250 nan 0.000 0.502 208 Y N 0.823 121.172 120.300 0.081 0.000 2.509 208 Y HA 0.464 5.014 4.550 -0.000 0.000 0.341 208 Y C -0.232 175.666 175.900 -0.004 0.000 1.038 208 Y CA -1.297 56.825 58.100 0.036 0.000 1.089 208 Y CB 1.650 40.148 38.460 0.062 0.000 1.241 208 Y HN -0.149 nan 8.280 nan 0.000 0.468 209 L N 2.853 124.135 121.223 0.099 0.000 2.322 209 L HA 0.731 5.071 4.340 -0.000 0.000 0.281 209 L C -1.055 175.780 176.870 -0.059 0.000 1.014 209 L CA -0.950 53.908 54.840 0.029 0.000 0.815 209 L CB 1.673 43.749 42.059 0.028 0.000 1.247 209 L HN 0.348 nan 8.230 nan 0.000 0.421 210 V N 3.735 123.602 119.914 -0.078 0.000 2.577 210 V HA 0.370 4.490 4.120 -0.000 0.000 0.303 210 V C -0.177 175.853 176.094 -0.108 0.000 1.042 210 V CA -0.620 61.579 62.300 -0.168 0.000 0.872 210 V CB 2.730 34.397 31.823 -0.261 0.000 0.998 210 V HN 0.399 nan 8.190 nan 0.000 0.423 211 V N 4.220 124.051 119.914 -0.137 0.000 2.546 211 V HA 0.313 4.433 4.120 -0.000 0.000 0.284 211 V C 0.381 176.290 176.094 -0.309 0.000 1.050 211 V CA 0.029 62.226 62.300 -0.172 0.000 0.981 211 V CB 1.208 32.944 31.823 -0.145 0.000 0.990 211 V HN 1.138 nan 8.190 nan 0.000 0.474 212 D N 4.053 124.215 120.400 -0.397 0.000 3.082 212 D HA -0.120 4.520 4.640 -0.000 0.000 0.234 212 D C -2.324 173.849 176.300 -0.212 0.000 1.159 212 D CA -0.071 53.654 54.000 -0.459 0.000 0.875 212 D CB -0.047 40.161 40.800 -0.987 0.000 0.946 212 D HN 0.390 nan 8.370 nan 0.000 0.411 213 P HA 0.136 nan 4.420 nan 0.000 0.271 213 P C 0.047 177.348 177.300 0.002 0.000 1.220 213 P CA -0.136 62.952 63.100 -0.020 0.000 0.768 213 P CB 0.753 32.465 31.700 0.021 0.000 0.848 214 D N 2.773 123.189 120.400 0.026 0.000 2.440 214 D HA 0.005 4.645 4.640 -0.000 0.000 0.269 214 D C 1.345 177.683 176.300 0.064 0.000 1.249 214 D CA -0.540 53.483 54.000 0.039 0.000 1.055 214 D CB -0.171 40.651 40.800 0.037 0.000 1.104 214 D HN 0.052 nan 8.370 nan 0.000 0.561 215 L N 0.018 121.285 121.223 0.073 0.000 1.990 215 L HA -0.169 4.171 4.340 -0.000 0.000 0.213 215 L C 1.630 178.535 176.870 0.059 0.000 1.072 215 L CA 2.054 56.946 54.840 0.087 0.000 0.755 215 L CB -0.987 41.123 42.059 0.085 0.000 0.889 215 L HN 0.386 nan 8.230 nan 0.000 0.432 216 D N -0.613 119.813 120.400 0.042 0.000 2.123 216 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 216 D C 2.154 178.475 176.300 0.034 0.000 0.992 216 D CA 1.395 55.409 54.000 0.025 0.000 0.833 216 D CB 0.008 40.813 40.800 0.009 0.000 0.954 216 D HN 0.487 nan 8.370 nan 0.000 0.455 217 E N 0.485 120.724 120.200 0.064 0.000 2.077 217 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 217 E C 2.004 178.656 176.600 0.087 0.000 0.989 217 E CA 0.704 57.166 56.400 0.103 0.000 0.800 217 E CB 0.008 29.801 29.700 0.155 0.000 0.746 217 E HN 0.373 nan 8.360 nan 0.000 0.452 218 E N 0.182 120.427 120.200 0.075 0.000 2.150 218 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 218 E C 2.124 178.756 176.600 0.052 0.000 0.985 218 E CA 1.224 57.666 56.400 0.071 0.000 0.814 218 E CB 0.041 29.795 29.700 0.090 0.000 0.752 218 E HN 0.203 nan 8.360 nan 0.000 0.466 219 S N 0.636 116.359 115.700 0.038 0.000 2.489 219 S HA -0.072 4.398 4.470 -0.000 0.000 0.228 219 S C 1.941 176.550 174.600 0.016 0.000 0.995 219 S CA 0.619 58.830 58.200 0.018 0.000 0.934 219 S CB -0.425 62.777 63.200 0.003 0.000 0.771 219 S HN 0.422 nan 8.310 nan 0.000 0.522 220 I N -0.904 119.680 120.570 0.024 0.000 4.057 220 I HA 0.384 4.554 4.170 -0.000 0.000 0.334 220 I C 0.806 176.950 176.117 0.045 0.000 1.308 220 I CA -0.774 60.538 61.300 0.020 0.000 1.125 220 I CB -0.144 37.852 38.000 -0.007 0.000 1.034 220 I HN 0.230 nan 8.210 nan 0.000 0.401 221 M N 0.621 120.259 119.600 0.062 0.000 2.240 221 M HA 0.260 4.740 4.480 -0.000 0.000 0.333 221 M C 0.041 176.376 176.300 0.057 0.000 1.110 221 M CA 0.328 55.676 55.300 0.080 0.000 1.173 221 M CB 0.710 33.360 32.600 0.083 0.000 1.458 221 M HN -0.108 nan 8.290 nan 0.000 0.458 222 D N 1.879 122.315 120.400 0.060 0.000 2.103 222 D HA 0.230 4.869 4.640 -0.000 0.000 0.199 222 D C 0.417 176.738 176.300 0.035 0.000 0.978 222 D CA 1.677 55.703 54.000 0.043 0.000 0.829 222 D CB 0.129 40.954 40.800 0.042 0.000 0.981 222 D HN 0.753 nan 8.370 nan 0.000 0.464 223 A N -0.732 122.112 122.820 0.041 0.000 2.566 223 A HA 0.556 4.876 4.320 -0.000 0.000 0.290 223 A C -1.383 176.222 177.584 0.036 0.000 1.071 223 A CA -0.844 51.212 52.037 0.031 0.000 0.658 223 A CB 1.377 20.389 19.000 0.021 0.000 1.285 223 A HN 0.052 nan 8.150 nan 0.000 0.427 224 K N 0.022 120.436 120.400 0.023 0.000 2.444 224 K HA 0.889 5.209 4.320 -0.000 0.000 0.252 224 K C -1.402 175.191 176.600 -0.011 0.000 0.993 224 K CA -0.666 55.635 56.287 0.023 0.000 0.847 224 K CB 2.301 34.817 32.500 0.028 0.000 1.340 224 K HN 0.913 nan 8.250 nan 0.000 0.446 225 I N 0.962 121.523 120.570 -0.016 0.000 2.533 225 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 225 I C -1.570 174.438 176.117 -0.182 0.000 1.056 225 I CA -0.412 60.804 61.300 -0.139 0.000 1.057 225 I CB 2.358 40.266 38.000 -0.152 0.000 1.240 225 I HN 0.774 nan 8.210 nan 0.000 0.423 226 S N 6.984 122.502 115.700 -0.303 0.000 2.456 226 S HA 0.605 5.075 4.470 -0.000 0.000 0.316 226 S C -0.918 173.454 174.600 -0.381 0.000 1.089 226 S CA -0.332 57.758 58.200 -0.184 0.000 1.101 226 S CB 0.766 63.918 63.200 -0.079 0.000 0.995 226 S HN 0.374 nan 8.310 nan 0.000 0.468 227 F N 1.373 121.319 119.950 -0.006 0.000 2.443 227 F HA 0.496 5.023 4.527 -0.000 0.000 0.335 227 F C 0.828 176.491 175.800 -0.228 0.000 1.104 227 F CA -0.581 57.326 58.000 -0.155 0.000 1.013 227 F CB 1.618 40.536 39.000 -0.136 0.000 1.136 227 F HN 0.332 nan 8.300 nan 0.000 0.470 228 S N 2.412 117.988 115.700 -0.207 0.000 2.451 228 S HA 0.628 5.098 4.470 -0.000 0.000 0.301 228 S C -1.371 173.015 174.600 -0.356 0.000 1.116 228 S CA -0.573 57.533 58.200 -0.157 0.000 1.093 228 S CB 0.581 63.743 63.200 -0.065 0.000 1.017 228 S HN 0.415 nan 8.310 nan 0.000 0.482 229 Y N 0.778 121.112 120.300 0.057 0.000 2.462 229 Y HA 0.454 5.004 4.550 -0.000 0.000 0.346 229 Y C 0.999 176.878 175.900 -0.035 0.000 0.976 229 Y CA -0.983 57.123 58.100 0.010 0.000 1.044 229 Y CB 1.547 40.007 38.460 0.000 0.000 1.230 229 Y HN 0.632 nan 8.280 nan 0.000 0.455 230 T N -1.384 113.202 114.554 0.053 0.000 2.847 230 T HA 0.269 4.619 4.350 -0.000 0.000 0.279 230 T C -2.165 172.462 174.700 -0.122 0.000 0.984 230 T CA -2.109 59.898 62.100 -0.156 0.000 0.988 230 T CB 1.483 70.088 68.868 -0.438 0.000 1.040 230 T HN 0.305 nan 8.240 nan 0.000 0.528 231 P HA -0.061 nan 4.420 nan 0.000 0.218 231 P C 0.660 177.902 177.300 -0.097 0.000 1.148 231 P CA 1.042 64.076 63.100 -0.109 0.000 0.822 231 P CB -0.152 31.498 31.700 -0.082 0.000 0.784 232 D N -0.759 119.567 120.400 -0.124 0.000 2.538 232 D HA 0.042 4.682 4.640 -0.000 0.000 0.234 232 D C 0.323 176.597 176.300 -0.043 0.000 1.191 232 D CA -0.595 53.361 54.000 -0.073 0.000 0.828 232 D CB -0.792 39.972 40.800 -0.059 0.000 0.981 232 D HN -0.159 nan 8.370 nan 0.000 0.490 233 L N -0.922 120.287 121.223 -0.023 0.000 3.843 233 L HA -0.251 4.089 4.340 -0.000 0.000 0.411 233 L C 0.272 177.230 176.870 0.147 0.000 1.205 233 L CA 0.545 55.412 54.840 0.044 0.000 0.945 233 L CB -2.286 39.733 42.059 -0.065 0.000 1.929 233 L HN 0.344 nan 8.230 nan 0.000 0.934 234 K N 0.121 120.581 120.400 0.100 0.000 2.249 234 K HA 0.507 4.827 4.320 -0.000 0.000 0.280 234 K C 0.468 177.122 176.600 0.090 0.000 1.033 234 K CA -0.616 55.720 56.287 0.081 0.000 0.946 234 K CB 0.615 33.123 32.500 0.012 0.000 1.005 234 K HN 0.235 nan 8.250 nan 0.000 0.469 235 I N 3.899 124.487 120.570 0.031 0.000 2.474 235 I HA 0.023 4.193 4.170 -0.000 0.000 0.287 235 I C 0.618 176.691 176.117 -0.073 0.000 1.048 235 I CA -0.193 61.035 61.300 -0.121 0.000 1.383 235 I CB 1.335 39.296 38.000 -0.066 0.000 1.412 235 I HN 0.439 nan 8.210 nan 0.000 0.531 236 V N 4.089 123.938 119.914 -0.109 0.000 3.509 236 V HA 0.410 4.530 4.120 -0.000 0.000 0.286 236 V C 0.203 176.267 176.094 -0.051 0.000 1.618 236 V CA 0.341 62.611 62.300 -0.051 0.000 1.088 236 V CB 1.058 32.865 31.823 -0.027 0.000 0.909 236 V HN 0.960 nan 8.190 nan 0.000 0.429 237 G N 0.533 109.281 108.800 -0.087 0.000 2.658 237 G HA2 0.561 4.521 3.960 -0.000 0.000 0.301 237 G HA3 0.561 4.521 3.960 -0.000 0.000 0.301 237 G C -1.691 173.130 174.900 -0.132 0.000 1.481 237 G CA -0.409 44.641 45.100 -0.083 0.000 0.931 237 G HN 0.046 nan 8.290 nan 0.000 0.573 238 I N 0.519 121.000 120.570 -0.148 0.000 2.582 238 I HA 0.576 4.746 4.170 -0.000 0.000 0.292 238 I C -0.659 175.326 176.117 -0.220 0.000 1.066 238 I CA -0.870 60.267 61.300 -0.272 0.000 1.053 238 I CB 2.683 40.509 38.000 -0.290 0.000 1.241 238 I HN 0.467 nan 8.210 nan 0.000 0.421 239 Q N 5.750 125.393 119.800 -0.262 0.000 2.295 239 Q HA 0.315 4.654 4.340 -0.000 0.000 0.259 239 Q C -1.199 174.693 176.000 -0.179 0.000 0.966 239 Q CA -0.658 55.044 55.803 -0.170 0.000 0.763 239 Q CB 1.821 30.493 28.738 -0.110 0.000 1.283 239 Q HN 0.518 nan 8.270 nan 0.000 0.445 240 K N 1.925 122.241 120.400 -0.140 0.000 2.154 240 K HA 0.634 4.954 4.320 -0.000 0.000 0.264 240 K C -1.029 175.536 176.600 -0.058 0.000 1.008 240 K CA -0.117 56.111 56.287 -0.100 0.000 0.937 240 K CB 1.133 33.590 32.500 -0.072 0.000 1.002 240 K HN 0.573 nan 8.250 nan 0.000 0.469 241 S N 0.806 116.484 115.700 -0.036 0.000 2.533 241 S HA 0.717 5.187 4.470 -0.000 0.000 0.271 241 S C -1.396 173.204 174.600 -0.000 0.000 1.143 241 S CA 0.285 58.475 58.200 -0.015 0.000 0.891 241 S CB 1.445 64.639 63.200 -0.010 0.000 1.105 241 S HN 1.110 nan 8.310 nan 0.000 0.468 242 G N 2.826 111.629 108.800 0.005 0.000 2.484 242 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.685 242 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.685 242 G C -0.270 174.635 174.900 0.008 0.000 1.294 242 G CA -0.379 44.728 45.100 0.012 0.000 0.879 242 G HN 0.708 nan 8.290 nan 0.000 0.646 243 K N -0.102 120.303 120.400 0.009 0.000 2.442 243 K HA 0.165 4.485 4.320 -0.000 0.000 0.198 243 K C 1.601 178.206 176.600 0.007 0.000 1.042 243 K CA 0.974 57.265 56.287 0.006 0.000 0.958 243 K CB 0.139 32.642 32.500 0.005 0.000 0.766 243 K HN 0.783 nan 8.250 nan 0.000 0.474 244 G N 0.385 109.192 108.800 0.011 0.000 2.705 244 G HA2 0.369 4.329 3.960 -0.000 0.000 0.299 244 G HA3 0.369 4.329 3.960 -0.000 0.000 0.299 244 G C -0.573 174.334 174.900 0.011 0.000 1.315 244 G CA -0.613 44.494 45.100 0.013 0.000 1.045 244 G HN 0.156 nan 8.290 nan 0.000 0.517 245 S N -1.638 114.070 115.700 0.012 0.000 2.766 245 S HA 0.840 5.310 4.470 -0.000 0.000 0.307 245 S C -0.411 174.199 174.600 0.017 0.000 1.121 245 S CA -0.726 57.480 58.200 0.011 0.000 0.980 245 S CB 1.899 65.104 63.200 0.009 0.000 1.159 245 S HN 0.617 nan 8.310 nan 0.000 0.546 246 M N 1.932 121.542 119.600 0.017 0.000 2.365 246 M HA 0.371 4.851 4.480 -0.000 0.000 0.287 246 M C -0.559 175.754 176.300 0.022 0.000 1.154 246 M CA -0.390 54.924 55.300 0.024 0.000 0.941 246 M CB 2.458 35.077 32.600 0.031 0.000 1.704 246 M HN 1.073 nan 8.290 nan 0.000 0.479 247 S N 2.783 118.495 115.700 0.020 0.000 2.624 247 S HA 0.378 4.848 4.470 -0.000 0.000 0.263 247 S C 1.046 175.661 174.600 0.025 0.000 1.287 247 S CA -0.699 57.512 58.200 0.017 0.000 0.990 247 S CB 0.672 63.877 63.200 0.009 0.000 0.950 247 S HN 0.792 nan 8.310 nan 0.000 0.561 248 L N 0.834 122.070 121.223 0.021 0.000 2.013 248 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 248 L C 3.043 179.931 176.870 0.030 0.000 1.073 248 L CA 1.874 56.730 54.840 0.026 0.000 0.753 248 L CB -0.821 41.249 42.059 0.019 0.000 0.890 248 L HN 0.770 nan 8.230 nan 0.000 0.432 249 Q N -0.483 119.329 119.800 0.019 0.000 2.167 249 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 249 Q C 1.861 177.874 176.000 0.022 0.000 0.970 249 Q CA 1.275 57.087 55.803 0.015 0.000 0.855 249 Q CB -0.133 28.607 28.738 0.004 0.000 0.911 249 Q HN 0.495 nan 8.270 nan 0.000 0.438 250 D N 0.852 121.268 120.400 0.027 0.000 2.104 250 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 250 D C 1.863 178.205 176.300 0.070 0.000 0.994 250 D CA 1.098 55.121 54.000 0.038 0.000 0.830 250 D CB -0.125 40.698 40.800 0.038 0.000 0.959 250 D HN 0.262 nan 8.370 nan 0.000 0.452 251 I N 0.876 121.499 120.570 0.088 0.000 2.252 251 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 251 I C 2.260 178.459 176.117 0.136 0.000 1.102 251 I CA 0.880 62.274 61.300 0.156 0.000 1.385 251 I CB -0.178 37.909 38.000 0.145 0.000 1.064 251 I HN -0.077 nan 8.210 nan 0.000 0.414 252 D N 0.964 121.406 120.400 0.071 0.000 2.103 252 D HA -0.255 4.385 4.640 -0.000 0.000 0.190 252 D C 2.164 178.459 176.300 -0.008 0.000 0.997 252 D CA 1.827 55.843 54.000 0.028 0.000 0.833 252 D CB -0.094 40.717 40.800 0.018 0.000 0.961 252 D HN 0.350 nan 8.370 nan 0.000 0.447 253 Q N -0.250 119.550 119.800 0.001 0.000 2.084 253 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 253 Q C 2.263 178.246 176.000 -0.028 0.000 0.978 253 Q CA 1.540 57.334 55.803 -0.015 0.000 0.844 253 Q CB -0.185 28.551 28.738 -0.003 0.000 0.898 253 Q HN 0.342 nan 8.270 nan 0.000 0.426 254 A N 1.330 124.161 122.820 0.018 0.000 1.908 254 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 254 A C 1.936 179.419 177.584 -0.169 0.000 1.181 254 A CA 1.992 54.061 52.037 0.053 0.000 0.627 254 A CB -0.599 18.551 19.000 0.250 0.000 0.818 254 A HN 0.477 nan 8.150 nan 0.000 0.445 255 E N 0.521 120.468 120.200 -0.422 0.000 2.107 255 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 255 E C 1.607 177.974 176.600 -0.388 0.000 0.982 255 E CA 1.623 57.479 56.400 -0.906 0.000 0.809 255 E CB -0.511 28.601 29.700 -0.980 0.000 0.756 255 E HN 0.499 nan 8.360 nan 0.000 0.459 256 N N 0.222 118.794 118.700 -0.213 0.000 2.036 256 N HA -0.148 4.592 4.740 -0.000 0.000 0.195 256 N C 1.762 177.192 175.510 -0.134 0.000 1.037 256 N CA 2.350 55.316 53.050 -0.140 0.000 0.855 256 N CB -0.933 37.501 38.487 -0.088 0.000 1.033 256 N HN 0.343 nan 8.380 nan 0.000 0.423 257 T N 1.290 115.781 114.554 -0.105 0.000 2.708 257 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 257 T C 2.007 176.668 174.700 -0.065 0.000 1.037 257 T CA 1.505 63.565 62.100 -0.067 0.000 1.146 257 T CB -0.496 68.352 68.868 -0.033 0.000 0.865 257 T HN 0.366 nan 8.240 nan 0.000 0.435 258 A N 1.766 124.542 122.820 -0.073 0.000 1.892 258 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 258 A C 2.305 179.810 177.584 -0.132 0.000 1.188 258 A CA 2.203 54.249 52.037 0.016 0.000 0.631 258 A CB -0.679 18.373 19.000 0.087 0.000 0.822 258 A HN 0.452 nan 8.150 nan 0.000 0.447 259 R N 0.051 120.357 120.500 -0.323 0.000 2.075 259 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 259 R C 2.449 178.512 176.300 -0.396 0.000 1.126 259 R CA 1.979 57.679 56.100 -0.665 0.000 0.963 259 R CB -0.296 29.706 30.300 -0.498 0.000 0.858 259 R HN 0.657 nan 8.270 nan 0.000 0.435 260 S N -1.233 114.334 115.700 -0.221 0.000 2.428 260 S HA -0.057 4.413 4.470 -0.000 0.000 0.230 260 S C 1.730 176.264 174.600 -0.110 0.000 1.014 260 S CA 1.322 59.434 58.200 -0.148 0.000 0.957 260 S CB -0.098 63.042 63.200 -0.100 0.000 0.784 260 S HN 0.317 nan 8.310 nan 0.000 0.499 261 T N 2.531 117.038 114.554 -0.079 0.000 2.857 261 T HA 0.169 4.519 4.350 -0.000 0.000 0.266 261 T C 2.221 176.889 174.700 -0.054 0.000 1.048 261 T CA 1.167 63.266 62.100 -0.002 0.000 1.139 261 T CB -0.775 68.166 68.868 0.121 0.000 0.874 261 T HN 0.622 nan 8.240 nan 0.000 0.455 262 A N 1.308 124.048 122.820 -0.134 0.000 1.948 262 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 262 A C 2.547 180.044 177.584 -0.145 0.000 1.177 262 A CA 1.634 53.575 52.037 -0.160 0.000 0.636 262 A CB -1.108 17.672 19.000 -0.368 0.000 0.815 262 A HN 0.383 nan 8.150 nan 0.000 0.449 263 V N -0.038 119.783 119.914 -0.156 0.000 2.295 263 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 263 V C 2.415 178.455 176.094 -0.091 0.000 1.049 263 V CA 2.472 64.702 62.300 -0.117 0.000 1.024 263 V CB -0.835 30.923 31.823 -0.108 0.000 0.648 263 V HN 0.567 nan 8.190 nan 0.000 0.447 264 K N -0.157 120.193 120.400 -0.083 0.000 2.026 264 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 264 K C 2.118 178.661 176.600 -0.096 0.000 1.048 264 K CA 1.467 57.712 56.287 -0.070 0.000 0.929 264 K CB -0.454 32.019 32.500 -0.045 0.000 0.713 264 K HN 0.250 nan 8.250 nan 0.000 0.439 265 L N 1.333 122.471 121.223 -0.142 0.000 2.083 265 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 265 L C 1.860 178.651 176.870 -0.131 0.000 1.083 265 L CA 1.424 56.138 54.840 -0.210 0.000 0.752 265 L CB -0.272 41.567 42.059 -0.366 0.000 0.899 265 L HN 0.145 nan 8.230 nan 0.000 0.433 266 L N -0.787 120.377 121.223 -0.098 0.000 2.017 266 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 266 L C 2.507 179.338 176.870 -0.065 0.000 1.073 266 L CA 1.586 56.384 54.840 -0.069 0.000 0.745 266 L CB -0.535 41.489 42.059 -0.058 0.000 0.894 266 L HN 0.320 nan 8.230 nan 0.000 0.432 267 E N -0.360 119.800 120.200 -0.066 0.000 2.097 267 E HA -0.292 4.058 4.350 -0.000 0.000 0.196 267 E C 2.122 178.685 176.600 -0.061 0.000 1.000 267 E CA 1.448 57.811 56.400 -0.062 0.000 0.804 267 E CB -0.081 29.584 29.700 -0.059 0.000 0.740 267 E HN 0.463 nan 8.360 nan 0.000 0.454 268 E N 0.357 120.525 120.200 -0.053 0.000 2.072 268 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 268 E C 2.146 178.780 176.600 0.057 0.000 0.985 268 E CA 0.435 56.821 56.400 -0.024 0.000 0.801 268 E CB 0.021 29.717 29.700 -0.006 0.000 0.750 268 E HN 0.070 nan 8.360 nan 0.000 0.452 269 L N 1.738 122.977 121.223 0.027 0.000 2.012 269 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 269 L C 1.904 178.771 176.870 -0.006 0.000 1.073 269 L CA 1.914 56.774 54.840 0.034 0.000 0.748 269 L CB -0.265 41.770 42.059 -0.039 0.000 0.891 269 L HN -0.059 nan 8.230 nan 0.000 0.431 270 K N -0.627 119.735 120.400 -0.063 0.000 2.057 270 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 270 K C 2.175 178.721 176.600 -0.089 0.000 1.049 270 K CA 1.595 57.821 56.287 -0.103 0.000 0.931 270 K CB -0.163 32.281 32.500 -0.094 0.000 0.714 270 K HN 0.300 nan 8.250 nan 0.000 0.440 271 K N 0.063 120.404 120.400 -0.099 0.000 2.032 271 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 271 K C 1.999 178.499 176.600 -0.168 0.000 1.048 271 K CA 1.786 57.980 56.287 -0.155 0.000 0.927 271 K CB -0.193 32.172 32.500 -0.225 0.000 0.712 271 K HN 0.291 nan 8.250 nan 0.000 0.441 272 H N 0.012 119.045 119.070 -0.061 0.000 2.387 272 H HA -0.044 4.512 4.556 -0.000 0.000 0.299 272 H C 1.641 176.936 175.328 -0.054 0.000 1.090 272 H CA 1.212 57.230 56.048 -0.049 0.000 1.332 272 H CB 0.081 29.815 29.762 -0.046 0.000 1.386 272 H HN 0.068 nan 8.280 nan 0.000 0.516 273 L N -0.690 120.546 121.223 0.022 0.000 2.554 273 L HA 0.139 4.479 4.340 -0.000 0.000 0.226 273 L C 1.130 177.971 176.870 -0.047 0.000 1.137 273 L CA 0.386 55.198 54.840 -0.047 0.000 0.863 273 L CB 0.004 41.941 42.059 -0.204 0.000 0.985 273 L HN 0.487 nan 8.230 nan 0.000 0.451 274 G N 1.344 110.117 108.800 -0.045 0.000 2.272 274 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.280 274 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.280 274 G C 0.411 175.280 174.900 -0.051 0.000 1.067 274 G CA 0.256 45.333 45.100 -0.039 0.000 0.902 274 G HN 0.298 nan 8.290 nan 0.000 0.500 275 I N 0.000 120.521 120.570 -0.081 0.000 2.984 275 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 275 I CA 0.000 61.241 61.300 -0.098 0.000 1.566 275 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494