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 1iru_1_W DATA FIRST_RESID 1 DATA SEQUENCE TTIAGVVYKD GIVLGADTRA TEGMVVADKN CSKIHFISPN IYCCGAGTAA DATA SEQUENCE DTDMTTQLIS SNLELHSLST GRLPRVVTAN RMLKQMLFRY RGYIGAALVL DATA SEQUENCE GGVDVTGPHL YSIYPHGSTD KLPYVTMGSG SLAAMAVFED KFRPDMEEEE DATA SEQUENCE AKNLVSEAIA AGIFNDLGSG SNIDLCVISK NKLDFLRPYT VPNKKGTRLG DATA SEQUENCE RYRCEKGTTA VLTEKITPLE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.687 174.700 -0.022 0.000 1.109 1 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 1 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 2 T N 3.393 117.929 114.554 -0.030 0.000 2.890 2 T HA 0.725 5.076 4.350 0.000 0.000 0.295 2 T C -0.465 174.220 174.700 -0.024 0.000 0.993 2 T CA -0.665 61.412 62.100 -0.039 0.000 0.979 2 T CB 0.337 69.167 68.868 -0.063 0.000 0.967 2 T HN 0.684 nan 8.240 nan 0.000 0.441 3 I N 0.174 120.737 120.570 -0.012 0.000 2.647 3 I HA 1.020 5.191 4.170 0.000 0.000 0.295 3 I C -0.776 175.360 176.117 0.032 0.000 1.078 3 I CA -1.255 60.055 61.300 0.017 0.000 1.048 3 I CB 2.004 40.023 38.000 0.032 0.000 1.239 3 I HN 0.723 nan 8.210 nan 0.000 0.421 4 A N 3.248 126.118 122.820 0.082 0.000 2.602 4 A HA 1.002 5.323 4.320 0.000 0.000 0.290 4 A C -0.772 176.959 177.584 0.245 0.000 1.114 4 A CA -0.324 51.822 52.037 0.181 0.000 0.683 4 A CB 1.571 20.666 19.000 0.159 0.000 1.281 4 A HN 1.317 nan 8.150 nan 0.000 0.416 5 G N -1.204 107.791 108.800 0.324 0.000 2.718 5 G HA2 0.702 4.662 3.960 0.000 0.000 0.295 5 G HA3 0.702 4.662 3.960 0.000 0.000 0.295 5 G C -1.848 173.136 174.900 0.140 0.000 1.421 5 G CA -0.070 45.156 45.100 0.210 0.000 0.902 5 G HN 1.768 nan 8.290 nan 0.000 0.501 6 V N 0.514 120.470 119.914 0.069 0.000 3.007 6 V HA 0.760 4.880 4.120 0.000 0.000 0.311 6 V C -1.049 175.110 176.094 0.109 0.000 1.120 6 V CA -0.689 61.613 62.300 0.003 0.000 0.980 6 V CB 2.353 34.116 31.823 -0.100 0.000 1.033 6 V HN 0.681 nan 8.190 nan 0.000 0.429 7 V N 6.698 126.694 119.914 0.137 0.000 2.328 7 V HA 0.490 4.610 4.120 0.000 0.000 0.278 7 V C -0.554 175.635 176.094 0.158 0.000 1.021 7 V CA -0.332 62.022 62.300 0.089 0.000 0.838 7 V CB 0.906 32.750 31.823 0.035 0.000 0.999 7 V HN 0.890 nan 8.190 nan 0.000 0.447 8 Y N 3.050 123.356 120.300 0.010 0.000 2.631 8 Y HA 0.711 5.261 4.550 0.000 0.000 0.328 8 Y C 1.414 177.294 175.900 -0.033 0.000 1.118 8 Y CA -0.595 57.490 58.100 -0.024 0.000 1.206 8 Y CB 0.850 39.282 38.460 -0.046 0.000 1.337 8 Y HN 0.365 nan 8.280 nan 0.000 0.515 9 K N 0.283 120.753 120.400 0.116 0.000 2.077 9 K HA -0.213 4.107 4.320 0.000 0.000 0.213 9 K C 0.907 177.425 176.600 -0.137 0.000 1.051 9 K CA 2.651 58.943 56.287 0.008 0.000 0.929 9 K CB -1.361 31.194 32.500 0.090 0.000 0.715 9 K HN 0.865 nan 8.250 nan 0.000 0.451 10 D N -2.030 118.216 120.400 -0.256 0.000 2.389 10 D HA 0.252 4.892 4.640 0.000 0.000 0.206 10 D C 1.142 177.120 176.300 -0.536 0.000 1.055 10 D CA 0.950 54.794 54.000 -0.260 0.000 0.856 10 D CB 1.064 41.906 40.800 0.069 0.000 0.957 10 D HN 0.596 nan 8.370 nan 0.000 0.509 11 G N 0.200 108.272 108.800 -1.214 0.000 2.623 11 G HA2 0.392 4.352 3.960 0.000 0.000 0.085 11 G HA3 0.392 4.352 3.960 0.000 0.000 0.085 11 G C -1.509 172.953 174.900 -0.731 0.000 1.116 11 G CA -0.605 44.022 45.100 -0.787 0.000 1.200 11 G HN 0.046 nan 8.290 nan 0.000 0.556 12 I N 0.121 120.543 120.570 -0.246 0.000 2.894 12 I HA 0.592 4.762 4.170 0.000 0.000 0.302 12 I C -1.016 175.249 176.117 0.247 0.000 1.188 12 I CA -1.118 60.212 61.300 0.049 0.000 1.014 12 I CB 2.721 40.733 38.000 0.020 0.000 1.242 12 I HN 0.268 nan 8.210 nan 0.000 0.430 13 V N 5.743 125.790 119.914 0.222 0.000 2.531 13 V HA 0.509 4.629 4.120 0.000 0.000 0.301 13 V C -0.470 175.684 176.094 0.100 0.000 1.034 13 V CA -0.535 61.843 62.300 0.129 0.000 0.865 13 V CB 1.971 33.831 31.823 0.063 0.000 0.995 13 V HN 0.425 nan 8.190 nan 0.000 0.424 14 L N 3.810 125.078 121.223 0.075 0.000 2.346 14 L HA 0.897 5.238 4.340 0.000 0.000 0.276 14 L C 0.629 177.533 176.870 0.057 0.000 1.006 14 L CA -0.280 54.617 54.840 0.095 0.000 0.817 14 L CB 2.026 44.160 42.059 0.125 0.000 1.272 14 L HN 0.791 nan 8.230 nan 0.000 0.421 15 G N 1.481 110.326 108.800 0.075 0.000 2.644 15 G HA2 0.895 4.855 3.960 0.000 0.000 0.307 15 G HA3 0.895 4.855 3.960 0.000 0.000 0.307 15 G C -1.528 173.394 174.900 0.037 0.000 1.250 15 G CA -0.492 44.629 45.100 0.035 0.000 0.996 15 G HN 0.834 nan 8.290 nan 0.000 0.489 16 A N 0.512 123.339 122.820 0.012 0.000 2.590 16 A HA 0.506 4.826 4.320 0.000 0.000 0.309 16 A C -0.579 176.998 177.584 -0.012 0.000 1.039 16 A CA -0.377 51.664 52.037 0.007 0.000 0.824 16 A CB 0.679 19.692 19.000 0.023 0.000 1.247 16 A HN 0.992 nan 8.150 nan 0.000 0.394 17 D N 1.031 121.415 120.400 -0.027 0.000 2.356 17 D HA 0.367 5.007 4.640 0.000 0.000 0.258 17 D C 0.852 177.135 176.300 -0.028 0.000 1.279 17 D CA 0.712 54.685 54.000 -0.045 0.000 1.016 17 D CB 0.596 41.355 40.800 -0.067 0.000 1.107 17 D HN 0.936 nan 8.370 nan 0.000 0.544 18 T N -4.384 110.150 114.554 -0.033 0.000 3.209 18 T HA 0.161 4.512 4.350 0.000 0.000 0.295 18 T C 0.629 175.320 174.700 -0.015 0.000 0.977 18 T CA -0.673 61.416 62.100 -0.018 0.000 0.922 18 T CB 0.101 68.960 68.868 -0.016 0.000 1.152 18 T HN 0.455 nan 8.240 nan 0.000 0.527 19 R N 1.280 121.766 120.500 -0.023 0.000 2.410 19 R HA 0.720 5.060 4.340 0.000 0.000 0.288 19 R C -0.913 175.383 176.300 -0.006 0.000 1.051 19 R CA -0.206 55.883 56.100 -0.018 0.000 1.021 19 R CB 0.722 31.005 30.300 -0.030 0.000 1.032 19 R HN 0.362 nan 8.270 nan 0.000 0.481 20 A N 2.598 125.418 122.820 -0.000 0.000 2.374 20 A HA 0.501 4.821 4.320 0.000 0.000 0.305 20 A C -0.930 176.657 177.584 0.004 0.000 1.053 20 A CA -0.700 51.341 52.037 0.006 0.000 0.726 20 A CB 1.681 20.689 19.000 0.014 0.000 1.229 20 A HN 0.799 nan 8.150 nan 0.000 0.431 21 T N -0.378 114.178 114.554 0.004 0.000 2.876 21 T HA 0.664 5.014 4.350 0.000 0.000 0.289 21 T C -0.666 174.037 174.700 0.004 0.000 1.014 21 T CA -0.669 61.433 62.100 0.003 0.000 0.986 21 T CB 1.512 70.380 68.868 0.001 0.000 1.021 21 T HN 0.718 nan 8.240 nan 0.000 0.458 22 E N 1.753 121.955 120.200 0.004 0.000 2.267 22 E HA 0.567 4.917 4.350 0.000 0.000 0.241 22 E C 0.857 177.459 176.600 0.003 0.000 0.950 22 E CA -0.922 55.480 56.400 0.004 0.000 0.776 22 E CB 0.161 29.863 29.700 0.004 0.000 1.207 22 E HN 1.211 nan 8.360 nan 0.000 0.436 23 G N 3.491 112.294 108.800 0.003 0.000 2.554 23 G HA2 -0.281 3.679 3.960 0.000 0.000 0.253 23 G HA3 -0.281 3.679 3.960 0.000 0.000 0.253 23 G C 0.335 175.236 174.900 0.003 0.000 1.172 23 G CA 0.071 45.172 45.100 0.003 0.000 0.950 23 G HN 0.414 nan 8.290 nan 0.000 0.557 24 M N 1.177 120.779 119.600 0.003 0.000 2.655 24 M HA 0.486 4.966 4.480 0.000 0.000 0.311 24 M C 0.123 176.425 176.300 0.002 0.000 1.229 24 M CA 0.048 55.350 55.300 0.003 0.000 0.972 24 M CB 0.074 32.676 32.600 0.003 0.000 1.366 24 M HN 0.295 nan 8.290 nan 0.000 0.500 25 V N 0.451 120.366 119.914 0.002 0.000 2.604 25 V HA 0.443 4.563 4.120 0.000 0.000 0.305 25 V C 0.101 176.196 176.094 0.001 0.000 1.043 25 V CA -1.016 61.284 62.300 0.001 0.000 0.888 25 V CB 2.802 34.626 31.823 0.001 0.000 0.995 25 V HN -0.007 nan 8.190 nan 0.000 0.429 26 V N 4.012 123.926 119.914 0.001 0.000 2.427 26 V HA 0.332 4.452 4.120 0.000 0.000 0.268 26 V C 1.115 177.210 176.094 0.002 0.000 1.046 26 V CA 0.747 63.047 62.300 0.000 0.000 0.970 26 V CB 0.663 32.485 31.823 -0.001 0.000 1.001 26 V HN 1.100 nan 8.190 nan 0.000 0.476 27 A N 3.680 126.501 122.820 0.003 0.000 1.911 27 A HA 0.112 4.432 4.320 0.000 0.000 0.212 27 A C 0.923 178.511 177.584 0.006 0.000 1.189 27 A CA 0.619 52.659 52.037 0.005 0.000 0.639 27 A CB 0.106 19.110 19.000 0.006 0.000 0.839 27 A HN 0.700 nan 8.150 nan 0.000 0.449 28 D N -0.950 119.454 120.400 0.007 0.000 2.593 28 D HA 0.369 5.009 4.640 0.000 0.000 0.251 28 D C 0.030 176.333 176.300 0.004 0.000 1.140 28 D CA -0.325 53.680 54.000 0.008 0.000 0.855 28 D CB 1.428 42.236 40.800 0.014 0.000 1.267 28 D HN 0.117 nan 8.370 nan 0.000 0.532 29 K N 1.804 122.206 120.400 0.003 0.000 2.365 29 K HA 0.081 4.401 4.320 0.000 0.000 0.197 29 K C 0.716 177.314 176.600 -0.003 0.000 1.042 29 K CA 0.232 56.517 56.287 -0.002 0.000 0.987 29 K CB 0.411 32.911 32.500 -0.001 0.000 0.779 29 K HN 0.254 nan 8.250 nan 0.000 0.484 30 N N 0.836 119.538 118.700 0.003 0.000 2.750 30 N HA 0.102 4.842 4.740 0.000 0.000 0.253 30 N C -1.662 173.857 175.510 0.014 0.000 1.408 30 N CA -0.328 52.725 53.050 0.005 0.000 0.780 30 N CB 0.775 39.265 38.487 0.006 0.000 1.191 30 N HN 0.026 nan 8.380 nan 0.000 0.511 31 C N 1.164 120.472 119.300 0.014 0.000 2.405 31 C HA 0.455 4.915 4.460 0.000 0.000 0.365 31 C C 0.824 175.829 174.990 0.024 0.000 1.233 31 C CA -0.104 58.929 59.018 0.026 0.000 2.230 31 C CB 0.889 28.646 27.740 0.029 0.000 2.443 31 C HN 0.574 nan 8.230 nan 0.000 0.556 32 S N 3.196 118.916 115.700 0.033 0.000 2.410 32 S HA 0.332 4.802 4.470 0.000 0.000 0.304 32 S C 0.659 175.210 174.600 -0.080 0.000 1.095 32 S CA -0.303 57.909 58.200 0.020 0.000 1.089 32 S CB 0.134 63.374 63.200 0.068 0.000 0.968 32 S HN 0.852 nan 8.310 nan 0.000 0.480 33 K N 3.855 124.202 120.400 -0.089 0.000 2.354 33 K HA 0.311 4.631 4.320 0.000 0.000 0.194 33 K C -0.158 176.268 176.600 -0.289 0.000 1.038 33 K CA 0.338 56.533 56.287 -0.153 0.000 1.052 33 K CB 0.322 32.820 32.500 -0.003 0.000 0.861 33 K HN 0.580 nan 8.250 nan 0.000 0.535 34 I N 2.831 123.314 120.570 -0.146 0.000 2.297 34 I HA 0.117 4.287 4.170 0.000 0.000 0.291 34 I C -0.025 176.066 176.117 -0.044 0.000 1.033 34 I CA -0.578 60.747 61.300 0.041 0.000 1.253 34 I CB 0.506 38.693 38.000 0.311 0.000 1.396 34 I HN 0.081 nan 8.210 nan 0.000 0.476 35 H N 5.494 124.671 119.070 0.178 0.000 2.483 35 H HA 0.253 4.809 4.556 0.000 0.000 0.338 35 H C -0.779 174.477 175.328 -0.120 0.000 1.152 35 H CA -0.615 55.468 56.048 0.057 0.000 1.264 35 H CB 2.137 31.898 29.762 -0.001 0.000 1.510 35 H HN 0.433 nan 8.280 nan 0.000 0.530 36 F N 3.269 123.005 119.950 -0.356 0.000 2.420 36 F HA 0.135 4.662 4.527 0.000 0.000 0.352 36 F C -0.057 175.439 175.800 -0.507 0.000 1.108 36 F CA -0.506 56.939 58.000 -0.925 0.000 1.162 36 F CB 0.267 38.872 39.000 -0.658 0.000 1.118 36 F HN 0.332 nan 8.300 nan 0.000 0.510 37 I N 2.863 122.714 120.570 -1.198 0.000 3.649 37 I HA 0.117 4.287 4.170 0.000 0.000 0.234 37 I C 0.938 176.238 176.117 -1.361 0.000 1.053 37 I CA 0.779 61.530 61.300 -0.916 0.000 1.538 37 I CB -1.030 36.696 38.000 -0.457 0.000 1.445 37 I HN 0.616 nan 8.210 nan 0.000 0.464 38 S N 0.735 115.896 115.700 -0.898 0.000 2.726 38 S HA 0.482 4.952 4.470 0.000 0.000 0.308 38 S C -2.281 172.282 174.600 -0.062 0.000 1.115 38 S CA -1.156 56.740 58.200 -0.507 0.000 0.965 38 S CB 1.664 64.760 63.200 -0.173 0.000 1.145 38 S HN -0.098 nan 8.310 nan 0.000 0.532 39 P HA 0.012 nan 4.420 nan 0.000 0.225 39 P C 0.389 177.888 177.300 0.331 0.000 1.148 39 P CA 1.138 64.496 63.100 0.431 0.000 0.779 39 P CB -0.394 31.466 31.700 0.267 0.000 0.780 40 N N -2.019 116.811 118.700 0.216 0.000 2.177 40 N HA 0.187 4.927 4.740 0.000 0.000 0.218 40 N C -0.053 175.572 175.510 0.191 0.000 1.182 40 N CA -0.172 52.990 53.050 0.186 0.000 0.882 40 N CB 0.259 38.815 38.487 0.116 0.000 1.052 40 N HN 0.016 nan 8.380 nan 0.000 0.519 41 I N 0.912 121.588 120.570 0.176 0.000 2.499 41 I HA 0.375 4.545 4.170 0.000 0.000 0.288 41 I C -1.468 174.692 176.117 0.072 0.000 1.048 41 I CA -0.890 60.480 61.300 0.117 0.000 1.062 41 I CB 1.393 39.383 38.000 -0.018 0.000 1.238 41 I HN -0.050 nan 8.210 nan 0.000 0.426 42 Y N 4.193 124.513 120.300 0.034 0.000 2.545 42 Y HA 0.585 5.135 4.550 0.000 0.000 0.348 42 Y C -0.426 175.512 175.900 0.064 0.000 1.002 42 Y CA -0.774 57.357 58.100 0.052 0.000 1.039 42 Y CB 2.198 40.717 38.460 0.097 0.000 1.271 42 Y HN 0.494 nan 8.280 nan 0.000 0.467 43 C N 2.722 122.132 119.300 0.182 0.000 2.481 43 C HA 0.709 5.169 4.460 0.000 0.000 0.324 43 C C -0.561 174.569 174.990 0.234 0.000 1.170 43 C CA -0.769 58.346 59.018 0.163 0.000 1.361 43 C CB -0.886 26.898 27.740 0.074 0.000 1.977 43 C HN 0.929 nan 8.230 nan 0.000 0.459 44 C N 3.540 122.952 119.300 0.187 0.000 2.463 44 C HA 0.809 5.269 4.460 0.000 0.000 0.380 44 C C 0.901 176.001 174.990 0.183 0.000 1.264 44 C CA -0.112 59.011 59.018 0.175 0.000 2.161 44 C CB 0.330 28.139 27.740 0.115 0.000 2.515 44 C HN 1.072 nan 8.230 nan 0.000 0.565 45 G N 0.928 109.867 108.800 0.232 0.000 2.566 45 G HA2 0.731 4.692 3.960 0.000 0.000 0.311 45 G HA3 0.731 4.692 3.960 0.000 0.000 0.311 45 G C -1.161 173.800 174.900 0.101 0.000 1.322 45 G CA -0.225 44.972 45.100 0.161 0.000 0.969 45 G HN 1.170 nan 8.290 nan 0.000 0.490 46 A N 0.772 123.614 122.820 0.036 0.000 2.435 46 A HA 1.045 5.366 4.320 0.000 0.000 0.304 46 A C 0.539 178.124 177.584 0.001 0.000 1.064 46 A CA 0.345 52.393 52.037 0.018 0.000 0.727 46 A CB 1.627 20.628 19.000 0.001 0.000 1.284 46 A HN 2.508 nan 8.150 nan 0.000 0.415 47 G N -0.123 108.679 108.800 0.003 0.000 2.390 47 G HA2 0.142 4.102 3.960 0.000 0.000 0.202 47 G HA3 0.142 4.102 3.960 0.000 0.000 0.202 47 G C -0.184 174.712 174.900 -0.006 0.000 1.210 47 G CA -0.038 45.057 45.100 -0.007 0.000 1.271 47 G HN 1.317 nan 8.290 nan 0.000 0.543 48 T N 2.448 116.992 114.554 -0.017 0.000 2.782 48 T HA 0.550 4.900 4.350 0.000 0.000 0.298 48 T C 1.652 176.343 174.700 -0.015 0.000 0.944 48 T CA 1.051 63.142 62.100 -0.016 0.000 1.001 48 T CB 0.980 69.834 68.868 -0.024 0.000 0.932 48 T HN 1.524 nan 8.240 nan 0.000 0.524 49 A N 4.260 127.080 122.820 0.001 0.000 1.894 49 A HA -0.207 4.114 4.320 0.000 0.000 0.220 49 A C 2.591 180.169 177.584 -0.010 0.000 1.237 49 A CA 2.368 54.413 52.037 0.013 0.000 0.660 49 A CB -1.260 17.755 19.000 0.025 0.000 0.835 49 A HN 0.913 nan 8.150 nan 0.000 0.461 50 A N -0.786 122.025 122.820 -0.015 0.000 1.917 50 A HA -0.243 4.077 4.320 0.000 0.000 0.219 50 A C 1.807 179.355 177.584 -0.060 0.000 1.182 50 A CA 2.175 54.194 52.037 -0.030 0.000 0.633 50 A CB -0.710 18.276 19.000 -0.024 0.000 0.819 50 A HN 0.540 nan 8.150 nan 0.000 0.448 51 D N -1.011 119.350 120.400 -0.065 0.000 2.117 51 D HA -0.073 4.567 4.640 0.000 0.000 0.198 51 D C 1.993 178.221 176.300 -0.120 0.000 0.982 51 D CA 1.719 55.662 54.000 -0.094 0.000 0.828 51 D CB -0.658 40.090 40.800 -0.086 0.000 0.967 51 D HN 0.363 nan 8.370 nan 0.000 0.464 52 T N 0.946 115.434 114.554 -0.110 0.000 2.833 52 T HA -0.125 4.225 4.350 0.000 0.000 0.269 52 T C 1.330 175.850 174.700 -0.301 0.000 1.054 52 T CA 1.021 63.025 62.100 -0.160 0.000 1.135 52 T CB -0.053 68.771 68.868 -0.074 0.000 0.869 52 T HN 0.101 nan 8.240 nan 0.000 0.466 53 D N 0.800 121.067 120.400 -0.221 0.000 2.077 53 D HA -0.028 4.612 4.640 0.000 0.000 0.197 53 D C 2.268 178.453 176.300 -0.191 0.000 0.983 53 D CA 0.998 54.860 54.000 -0.230 0.000 0.841 53 D CB -0.190 40.559 40.800 -0.084 0.000 0.992 53 D HN 0.205 nan 8.370 nan 0.000 0.450 54 M N 0.939 120.460 119.600 -0.131 0.000 2.144 54 M HA -0.133 4.347 4.480 0.000 0.000 0.260 54 M C 2.364 178.584 176.300 -0.134 0.000 1.067 54 M CA 1.478 56.709 55.300 -0.114 0.000 1.095 54 M CB -1.895 30.646 32.600 -0.098 0.000 1.365 54 M HN 0.140 nan 8.290 nan 0.000 0.406 55 T N -2.982 111.478 114.554 -0.157 0.000 2.737 55 T HA -0.107 4.243 4.350 0.000 0.000 0.265 55 T C 1.986 176.593 174.700 -0.154 0.000 1.038 55 T CA 2.025 64.034 62.100 -0.152 0.000 1.144 55 T CB -0.867 67.910 68.868 -0.151 0.000 0.866 55 T HN 0.270 nan 8.240 nan 0.000 0.434 56 T N 1.607 116.042 114.554 -0.198 0.000 2.746 56 T HA -0.095 4.255 4.350 0.000 0.000 0.267 56 T C 2.220 176.817 174.700 -0.172 0.000 1.039 56 T CA 1.512 63.484 62.100 -0.213 0.000 1.142 56 T CB -0.383 68.265 68.868 -0.366 0.000 0.866 56 T HN 0.543 nan 8.240 nan 0.000 0.444 57 Q N -0.123 119.588 119.800 -0.148 0.000 2.079 57 Q HA -0.042 4.298 4.340 0.000 0.000 0.200 57 Q C 2.320 178.265 176.000 -0.091 0.000 0.974 57 Q CA 1.010 56.756 55.803 -0.096 0.000 0.840 57 Q CB -0.276 28.422 28.738 -0.065 0.000 0.898 57 Q HN 0.340 nan 8.270 nan 0.000 0.430 58 L N 0.962 122.129 121.223 -0.094 0.000 1.994 58 L HA -0.186 4.154 4.340 0.000 0.000 0.208 58 L C 2.023 178.841 176.870 -0.087 0.000 1.071 58 L CA 1.545 56.338 54.840 -0.078 0.000 0.745 58 L CB -0.512 41.502 42.059 -0.076 0.000 0.892 58 L HN 0.175 nan 8.230 nan 0.000 0.431 59 I N -0.809 119.696 120.570 -0.107 0.000 2.264 59 I HA -0.265 3.906 4.170 0.000 0.000 0.248 59 I C 2.744 178.776 176.117 -0.142 0.000 1.111 59 I CA 1.659 62.888 61.300 -0.118 0.000 1.382 59 I CB -1.813 36.110 38.000 -0.128 0.000 1.060 59 I HN 0.436 nan 8.210 nan 0.000 0.418 60 S N 0.356 115.952 115.700 -0.174 0.000 2.351 60 S HA -0.241 4.229 4.470 0.000 0.000 0.220 60 S C 2.429 176.943 174.600 -0.143 0.000 1.035 60 S CA 2.381 60.440 58.200 -0.234 0.000 1.031 60 S CB -0.499 62.540 63.200 -0.270 0.000 0.928 60 S HN 0.481 nan 8.310 nan 0.000 0.433 61 S N 1.545 117.193 115.700 -0.087 0.000 2.374 61 S HA -0.166 4.304 4.470 0.000 0.000 0.227 61 S C 1.896 176.477 174.600 -0.031 0.000 1.037 61 S CA 1.803 59.979 58.200 -0.041 0.000 1.024 61 S CB -0.914 62.269 63.200 -0.029 0.000 0.861 61 S HN 0.674 nan 8.310 nan 0.000 0.456 62 N N 0.932 119.606 118.700 -0.043 0.000 2.331 62 N HA 0.074 4.814 4.740 0.000 0.000 0.180 62 N C 1.656 177.163 175.510 -0.004 0.000 1.019 62 N CA 0.805 53.843 53.050 -0.021 0.000 0.881 62 N CB -0.374 38.091 38.487 -0.037 0.000 0.972 62 N HN 0.437 nan 8.380 nan 0.000 0.435 63 L N 0.666 121.862 121.223 -0.045 0.000 2.270 63 L HA -0.001 4.339 4.340 0.000 0.000 0.210 63 L C 2.240 179.125 176.870 0.024 0.000 1.104 63 L CA 0.617 55.442 54.840 -0.024 0.000 0.804 63 L CB -0.110 41.888 42.059 -0.102 0.000 0.937 63 L HN 0.177 nan 8.230 nan 0.000 0.450 64 E N 0.226 120.424 120.200 -0.003 0.000 2.208 64 E HA -0.223 4.127 4.350 0.000 0.000 0.193 64 E C 2.131 178.753 176.600 0.036 0.000 0.988 64 E CA 0.623 57.035 56.400 0.021 0.000 0.828 64 E CB 0.252 29.967 29.700 0.025 0.000 0.763 64 E HN 0.261 nan 8.360 nan 0.000 0.478 65 L N 0.643 121.890 121.223 0.040 0.000 2.179 65 L HA -0.095 4.245 4.340 0.000 0.000 0.208 65 L C 2.253 179.154 176.870 0.052 0.000 1.096 65 L CA 1.482 56.345 54.840 0.038 0.000 0.779 65 L CB -0.473 41.607 42.059 0.034 0.000 0.922 65 L HN 0.278 nan 8.230 nan 0.000 0.443 66 H N -1.043 118.016 119.070 -0.018 0.000 2.276 66 H HA -0.108 4.448 4.556 0.000 0.000 0.301 66 H C 2.201 177.523 175.328 -0.010 0.000 1.073 66 H CA 1.813 57.852 56.048 -0.016 0.000 1.311 66 H CB 0.147 29.894 29.762 -0.024 0.000 1.379 66 H HN 0.459 nan 8.280 nan 0.000 0.494 67 S N 0.465 116.217 115.700 0.087 0.000 2.474 67 S HA -0.103 4.368 4.470 0.000 0.000 0.235 67 S C 2.116 176.710 174.600 -0.010 0.000 0.997 67 S CA 0.744 58.963 58.200 0.032 0.000 0.949 67 S CB -0.470 62.771 63.200 0.069 0.000 0.766 67 S HN 0.264 nan 8.310 nan 0.000 0.517 68 L N 1.354 122.572 121.223 -0.007 0.000 2.376 68 L HA 0.230 4.570 4.340 0.000 0.000 0.219 68 L C 2.432 179.281 176.870 -0.035 0.000 1.133 68 L CA 1.183 56.018 54.840 -0.009 0.000 0.816 68 L CB -0.501 41.559 42.059 0.003 0.000 0.933 68 L HN 0.486 nan 8.230 nan 0.000 0.449 69 S N -2.328 113.326 115.700 -0.076 0.000 2.566 69 S HA -0.055 4.415 4.470 0.000 0.000 0.234 69 S C 1.896 176.430 174.600 -0.110 0.000 1.075 69 S CA 0.778 58.922 58.200 -0.093 0.000 0.926 69 S CB -0.142 62.987 63.200 -0.119 0.000 0.811 69 S HN 0.596 nan 8.310 nan 0.000 0.518 70 T N -1.467 112.989 114.554 -0.164 0.000 2.995 70 T HA 0.237 4.587 4.350 0.000 0.000 0.269 70 T C 1.780 176.444 174.700 -0.058 0.000 1.091 70 T CA 1.411 63.434 62.100 -0.128 0.000 1.128 70 T CB -0.741 68.032 68.868 -0.159 0.000 0.891 70 T HN 0.991 nan 8.240 nan 0.000 0.492 71 G N 1.804 110.578 108.800 -0.043 0.000 2.184 71 G HA2 -0.297 3.663 3.960 0.000 0.000 0.264 71 G HA3 -0.297 3.663 3.960 0.000 0.000 0.264 71 G C 0.362 175.263 174.900 0.001 0.000 0.975 71 G CA 0.384 45.475 45.100 -0.015 0.000 0.642 71 G HN 0.738 nan 8.290 nan 0.000 0.536 72 R N -1.133 119.369 120.500 0.003 0.000 2.602 72 R HA 0.790 5.130 4.340 0.000 0.000 0.237 72 R C -0.341 175.983 176.300 0.040 0.000 1.219 72 R CA -1.012 55.102 56.100 0.023 0.000 1.121 72 R CB 0.581 30.897 30.300 0.026 0.000 1.408 72 R HN 0.146 nan 8.270 nan 0.000 0.559 73 L N 1.667 122.919 121.223 0.049 0.000 2.307 73 L HA 0.401 4.741 4.340 0.000 0.000 0.282 73 L C -2.299 174.611 176.870 0.068 0.000 1.051 73 L CA -2.166 52.708 54.840 0.058 0.000 0.804 73 L CB 0.921 43.014 42.059 0.055 0.000 1.197 73 L HN 0.379 nan 8.230 nan 0.000 0.431 74 P HA 0.114 nan 4.420 nan 0.000 0.266 74 P C -1.035 176.294 177.300 0.049 0.000 1.193 74 P CA 0.195 63.330 63.100 0.057 0.000 0.770 74 P CB 0.361 32.070 31.700 0.014 0.000 0.836 75 R N 1.316 121.837 120.500 0.035 0.000 2.643 75 R HA 0.294 4.635 4.340 0.000 0.000 0.272 75 R C 1.129 177.453 176.300 0.039 0.000 0.995 75 R CA -0.908 55.223 56.100 0.051 0.000 1.032 75 R CB 0.891 31.215 30.300 0.041 0.000 1.126 75 R HN 0.161 nan 8.270 nan 0.000 0.505 76 V N 1.609 121.584 119.914 0.100 0.000 2.307 76 V HA -0.213 3.907 4.120 0.000 0.000 0.245 76 V C 2.382 178.508 176.094 0.054 0.000 1.045 76 V CA 1.940 64.316 62.300 0.127 0.000 1.024 76 V CB -0.589 31.400 31.823 0.276 0.000 0.651 76 V HN 0.776 nan 8.190 nan 0.000 0.449 77 V N -1.429 118.490 119.914 0.008 0.000 2.370 77 V HA -0.313 3.807 4.120 0.000 0.000 0.252 77 V C 2.210 178.210 176.094 -0.156 0.000 1.068 77 V CA 2.664 64.898 62.300 -0.109 0.000 1.061 77 V CB -1.910 29.859 31.823 -0.090 0.000 0.656 77 V HN 0.549 nan 8.190 nan 0.000 0.455 78 T N 0.869 115.352 114.554 -0.119 0.000 2.708 78 T HA -0.029 4.321 4.350 0.000 0.000 0.266 78 T C 2.199 176.798 174.700 -0.169 0.000 1.037 78 T CA 1.997 64.000 62.100 -0.162 0.000 1.146 78 T CB -0.567 68.180 68.868 -0.201 0.000 0.865 78 T HN 0.764 nan 8.240 nan 0.000 0.435 79 A N 1.946 124.683 122.820 -0.138 0.000 1.877 79 A HA -0.163 4.157 4.320 0.000 0.000 0.216 79 A C 2.138 179.631 177.584 -0.152 0.000 1.186 79 A CA 2.136 54.094 52.037 -0.131 0.000 0.620 79 A CB -0.979 17.965 19.000 -0.093 0.000 0.822 79 A HN 0.553 nan 8.150 nan 0.000 0.443 80 N N -0.529 118.046 118.700 -0.208 0.000 2.069 80 N HA -0.196 4.544 4.740 0.000 0.000 0.191 80 N C 1.964 177.319 175.510 -0.259 0.000 1.031 80 N CA 1.854 54.706 53.050 -0.332 0.000 0.852 80 N CB -0.215 37.813 38.487 -0.764 0.000 1.018 80 N HN 0.382 nan 8.380 nan 0.000 0.423 81 R N 0.035 120.397 120.500 -0.231 0.000 2.070 81 R HA -0.098 4.242 4.340 0.000 0.000 0.232 81 R C 2.326 178.555 176.300 -0.120 0.000 1.138 81 R CA 1.789 57.788 56.100 -0.168 0.000 0.936 81 R CB -0.737 29.474 30.300 -0.148 0.000 0.839 81 R HN 0.446 nan 8.270 nan 0.000 0.429 82 M N 0.659 120.187 119.600 -0.119 0.000 2.089 82 M HA -0.241 4.239 4.480 0.000 0.000 0.257 82 M C 2.498 178.759 176.300 -0.065 0.000 1.071 82 M CA 1.840 57.087 55.300 -0.089 0.000 1.096 82 M CB -0.598 31.938 32.600 -0.107 0.000 1.330 82 M HN 0.123 nan 8.290 nan 0.000 0.403 83 L N 0.409 121.582 121.223 -0.083 0.000 1.994 83 L HA -0.241 4.100 4.340 0.000 0.000 0.208 83 L C 2.733 179.588 176.870 -0.026 0.000 1.071 83 L CA 1.770 56.572 54.840 -0.064 0.000 0.745 83 L CB -0.733 41.277 42.059 -0.081 0.000 0.892 83 L HN 0.374 nan 8.230 nan 0.000 0.431 84 K N -0.141 120.236 120.400 -0.037 0.000 2.097 84 K HA -0.221 4.099 4.320 0.000 0.000 0.206 84 K C 1.890 178.536 176.600 0.077 0.000 1.049 84 K CA 1.478 57.773 56.287 0.013 0.000 0.933 84 K CB -0.349 32.129 32.500 -0.037 0.000 0.717 84 K HN 0.374 nan 8.250 nan 0.000 0.442 85 Q N 0.290 120.111 119.800 0.036 0.000 2.224 85 Q HA -0.077 4.263 4.340 0.000 0.000 0.203 85 Q C 2.188 178.284 176.000 0.159 0.000 0.970 85 Q CA 1.524 57.375 55.803 0.080 0.000 0.865 85 Q CB -0.117 28.631 28.738 0.016 0.000 0.922 85 Q HN 0.508 nan 8.270 nan 0.000 0.445 86 M N 0.384 120.057 119.600 0.120 0.000 2.134 86 M HA -0.119 4.361 4.480 0.000 0.000 0.262 86 M C 1.868 178.310 176.300 0.236 0.000 1.076 86 M CA 1.302 56.701 55.300 0.165 0.000 1.143 86 M CB 0.045 32.685 32.600 0.067 0.000 1.346 86 M HN 0.182 nan 8.290 nan 0.000 0.421 87 L N -0.054 121.257 121.223 0.147 0.000 2.043 87 L HA -0.243 4.097 4.340 0.000 0.000 0.212 87 L C 2.541 179.537 176.870 0.210 0.000 1.075 87 L CA 1.634 56.557 54.840 0.138 0.000 0.752 87 L CB -0.919 41.186 42.059 0.078 0.000 0.891 87 L HN 0.367 nan 8.230 nan 0.000 0.432 88 F N 0.909 120.926 119.950 0.111 0.000 2.126 88 F HA -0.260 4.267 4.527 0.000 0.000 0.299 88 F C 2.810 178.683 175.800 0.121 0.000 1.096 88 F CA 1.709 59.776 58.000 0.112 0.000 1.255 88 F CB -0.280 38.761 39.000 0.070 0.000 0.997 88 F HN -0.109 nan 8.300 nan 0.000 0.479 89 R N -1.084 119.537 120.500 0.201 0.000 2.159 89 R HA -0.217 4.123 4.340 0.000 0.000 0.237 89 R C 1.003 177.215 176.300 -0.146 0.000 1.131 89 R CA 1.613 57.738 56.100 0.042 0.000 0.982 89 R CB -0.517 29.856 30.300 0.121 0.000 0.868 89 R HN 0.412 nan 8.270 nan 0.000 0.453 90 Y N 0.529 120.810 120.300 -0.032 0.000 2.532 90 Y HA 0.260 4.810 4.550 0.000 0.000 0.283 90 Y C 0.156 176.106 175.900 0.084 0.000 1.181 90 Y CA -0.415 57.697 58.100 0.020 0.000 1.256 90 Y CB 0.443 38.927 38.460 0.040 0.000 1.112 90 Y HN -0.079 nan 8.280 nan 0.000 0.521 91 R N 0.359 120.870 120.500 0.018 0.000 3.569 91 R HA -0.266 4.074 4.340 0.000 0.000 0.260 91 R C 1.350 177.666 176.300 0.027 0.000 1.078 91 R CA 0.995 57.105 56.100 0.017 0.000 0.716 91 R CB -2.150 28.187 30.300 0.061 0.000 1.088 91 R HN 0.777 nan 8.270 nan 0.000 0.473 92 G N -2.057 106.651 108.800 -0.155 0.000 2.194 92 G HA2 -0.387 3.573 3.960 0.000 0.000 0.236 92 G HA3 -0.387 3.573 3.960 0.000 0.000 0.236 92 G C 0.614 175.278 174.900 -0.392 0.000 0.987 92 G CA 0.264 44.999 45.100 -0.609 0.000 0.635 92 G HN 0.414 nan 8.290 nan 0.000 0.520 93 Y N 0.437 120.702 120.300 -0.059 0.000 2.439 93 Y HA 0.335 4.885 4.550 0.000 0.000 0.292 93 Y C 1.973 177.849 175.900 -0.041 0.000 1.130 93 Y CA 0.771 58.862 58.100 -0.015 0.000 1.254 93 Y CB 0.226 38.721 38.460 0.059 0.000 1.000 93 Y HN 0.310 nan 8.280 nan 0.000 0.554 94 I N 1.092 121.692 120.570 0.050 0.000 2.269 94 I HA 0.110 4.281 4.170 0.000 0.000 0.293 94 I C 0.936 177.003 176.117 -0.085 0.000 1.106 94 I CA -0.293 60.966 61.300 -0.068 0.000 1.248 94 I CB 0.419 38.306 38.000 -0.187 0.000 1.444 94 I HN 0.097 nan 8.210 nan 0.000 0.497 95 G N 6.063 114.818 108.800 -0.074 0.000 3.003 95 G HA2 0.362 4.322 3.960 0.000 0.000 0.266 95 G HA3 0.362 4.322 3.960 0.000 0.000 0.266 95 G C 0.253 175.114 174.900 -0.065 0.000 0.755 95 G CA -0.202 44.851 45.100 -0.078 0.000 2.061 95 G HN 0.670 nan 8.290 nan 0.000 0.599 96 A N 1.050 123.828 122.820 -0.071 0.000 2.291 96 A HA 0.813 5.133 4.320 0.000 0.000 0.311 96 A C 0.172 177.721 177.584 -0.058 0.000 1.224 96 A CA -0.304 51.694 52.037 -0.065 0.000 0.821 96 A CB 1.262 20.212 19.000 -0.082 0.000 1.172 96 A HN 1.180 nan 8.150 nan 0.000 0.494 97 A N 3.520 126.305 122.820 -0.060 0.000 2.258 97 A HA 0.717 5.038 4.320 0.000 0.000 0.316 97 A C -0.555 176.970 177.584 -0.099 0.000 1.279 97 A CA -0.321 51.653 52.037 -0.105 0.000 0.876 97 A CB 0.168 19.111 19.000 -0.096 0.000 1.170 97 A HN 0.819 nan 8.150 nan 0.000 0.520 98 L N 2.293 123.442 121.223 -0.122 0.000 2.354 98 L HA 0.662 5.002 4.340 0.000 0.000 0.269 98 L C -0.767 176.070 176.870 -0.055 0.000 1.005 98 L CA -1.122 53.682 54.840 -0.061 0.000 0.819 98 L CB 2.194 44.229 42.059 -0.040 0.000 1.311 98 L HN 0.330 nan 8.230 nan 0.000 0.423 99 V N 3.469 123.390 119.914 0.011 0.000 2.304 99 V HA 0.314 4.434 4.120 0.000 0.000 0.278 99 V C -0.405 175.741 176.094 0.088 0.000 1.018 99 V CA -0.356 61.970 62.300 0.043 0.000 0.814 99 V CB 1.645 33.505 31.823 0.062 0.000 1.021 99 V HN 0.417 nan 8.190 nan 0.000 0.440 100 L N 4.930 126.216 121.223 0.105 0.000 2.289 100 L HA 0.933 5.273 4.340 0.000 0.000 0.285 100 L C 0.401 177.367 176.870 0.160 0.000 1.049 100 L CA 0.482 55.402 54.840 0.132 0.000 0.804 100 L CB 1.311 43.451 42.059 0.135 0.000 1.195 100 L HN 0.647 nan 8.230 nan 0.000 0.428 101 G N 2.356 111.250 108.800 0.156 0.000 2.719 101 G HA2 0.732 4.692 3.960 0.000 0.000 0.298 101 G HA3 0.732 4.692 3.960 0.000 0.000 0.298 101 G C -1.058 173.934 174.900 0.153 0.000 1.411 101 G CA -0.120 45.064 45.100 0.141 0.000 0.991 101 G HN 0.990 nan 8.290 nan 0.000 0.509 102 G N -1.277 107.598 108.800 0.125 0.000 2.451 102 G HA2 0.624 4.584 3.960 0.000 0.000 0.292 102 G HA3 0.624 4.584 3.960 0.000 0.000 0.292 102 G C -1.836 173.105 174.900 0.068 0.000 1.427 102 G CA -0.336 44.836 45.100 0.120 0.000 0.792 102 G HN 1.223 nan 8.290 nan 0.000 0.498 103 V N 1.067 121.015 119.914 0.057 0.000 2.448 103 V HA 0.537 4.658 4.120 0.000 0.000 0.295 103 V C -0.705 175.415 176.094 0.043 0.000 1.025 103 V CA -0.829 61.474 62.300 0.005 0.000 0.859 103 V CB 1.536 33.346 31.823 -0.022 0.000 0.988 103 V HN 0.699 nan 8.190 nan 0.000 0.431 104 D N 2.077 122.502 120.400 0.043 0.000 2.549 104 D HA 0.427 5.067 4.640 0.000 0.000 0.270 104 D C 1.006 177.333 176.300 0.045 0.000 1.181 104 D CA -0.501 53.551 54.000 0.086 0.000 1.070 104 D CB 2.319 43.236 40.800 0.195 0.000 1.154 104 D HN 0.189 nan 8.370 nan 0.000 0.602 105 V N 0.046 119.996 119.914 0.059 0.000 2.871 105 V HA -0.108 4.013 4.120 0.000 0.000 0.256 105 V C 1.847 177.964 176.094 0.038 0.000 1.082 105 V CA 1.484 63.808 62.300 0.040 0.000 1.105 105 V CB -0.205 31.644 31.823 0.044 0.000 0.713 105 V HN 0.514 nan 8.190 nan 0.000 0.473 106 T N -0.281 114.317 114.554 0.073 0.000 3.107 106 T HA 0.475 4.826 4.350 0.000 0.000 0.249 106 T C 0.776 175.471 174.700 -0.008 0.000 1.096 106 T CA 0.903 63.058 62.100 0.091 0.000 1.012 106 T CB 0.151 69.149 68.868 0.216 0.000 0.977 106 T HN 0.767 nan 8.240 nan 0.000 0.527 107 G N 2.361 111.112 108.800 -0.083 0.000 2.409 107 G HA2 -0.022 3.939 3.960 0.000 0.000 0.421 107 G HA3 -0.022 3.939 3.960 0.000 0.000 0.421 107 G C -3.195 171.478 174.900 -0.379 0.000 1.259 107 G CA -1.147 43.816 45.100 -0.229 0.000 1.011 107 G HN 0.056 nan 8.290 nan 0.000 0.497 108 P HA 0.377 nan 4.420 nan 0.000 0.286 108 P C -1.109 175.887 177.300 -0.507 0.000 1.269 108 P CA 0.130 63.030 63.100 -0.334 0.000 0.787 108 P CB 0.888 32.422 31.700 -0.277 0.000 0.920 109 H N 2.542 121.562 119.070 -0.083 0.000 2.600 109 H HA 0.454 5.010 4.556 0.000 0.000 0.357 109 H C -0.741 174.488 175.328 -0.165 0.000 1.106 109 H CA -0.694 55.252 56.048 -0.170 0.000 1.193 109 H CB 2.264 31.941 29.762 -0.141 0.000 1.594 109 H HN 0.302 nan 8.280 nan 0.000 0.526 110 L N 4.332 125.466 121.223 -0.147 0.000 2.372 110 L HA 0.368 4.708 4.340 0.000 0.000 0.273 110 L C -1.713 175.046 176.870 -0.186 0.000 0.989 110 L CA -0.362 54.424 54.840 -0.091 0.000 0.841 110 L CB 0.559 42.592 42.059 -0.044 0.000 1.225 110 L HN 0.463 nan 8.230 nan 0.000 0.414 111 Y N 1.840 122.163 120.300 0.039 0.000 2.485 111 Y HA 0.692 5.242 4.550 0.000 0.000 0.345 111 Y C 0.217 176.115 175.900 -0.005 0.000 0.998 111 Y CA -0.723 57.385 58.100 0.013 0.000 1.059 111 Y CB 2.474 40.935 38.460 0.001 0.000 1.234 111 Y HN 0.603 nan 8.280 nan 0.000 0.461 112 S N 2.862 118.665 115.700 0.171 0.000 2.478 112 S HA 0.769 5.239 4.470 0.000 0.000 0.312 112 S C -1.115 173.478 174.600 -0.011 0.000 1.094 112 S CA -0.667 57.541 58.200 0.013 0.000 1.081 112 S CB 0.576 63.754 63.200 -0.037 0.000 1.007 112 S HN 0.542 nan 8.310 nan 0.000 0.475 113 I N 3.180 123.685 120.570 -0.109 0.000 2.406 113 I HA 0.408 4.578 4.170 0.000 0.000 0.290 113 I C -1.040 174.981 176.117 -0.161 0.000 0.999 113 I CA -0.914 60.355 61.300 -0.052 0.000 1.124 113 I CB 1.223 39.205 38.000 -0.031 0.000 1.289 113 I HN 0.630 nan 8.210 nan 0.000 0.441 114 Y N 6.607 126.931 120.300 0.041 0.000 2.403 114 Y HA 0.286 4.836 4.550 0.000 0.000 0.323 114 Y C -1.298 174.617 175.900 0.025 0.000 1.226 114 Y CA -1.733 56.392 58.100 0.041 0.000 1.235 114 Y CB 0.472 38.973 38.460 0.068 0.000 1.248 114 Y HN 0.419 nan 8.280 nan 0.000 0.489 115 P HA -0.253 nan 4.420 nan 0.000 0.217 115 P C 0.890 178.147 177.300 -0.072 0.000 1.148 115 P CA 2.005 65.088 63.100 -0.027 0.000 0.828 115 P CB 0.277 31.909 31.700 -0.114 0.000 0.783 116 H N -1.264 117.869 119.070 0.105 0.000 2.547 116 H HA 0.132 4.688 4.556 0.000 0.000 0.272 116 H C 1.604 177.040 175.328 0.180 0.000 0.989 116 H CA 1.491 57.588 56.048 0.081 0.000 1.214 116 H CB -0.063 29.728 29.762 0.048 0.000 1.389 116 H HN 0.278 nan 8.280 nan 0.000 0.577 117 G N 0.899 109.872 108.800 0.288 0.000 2.168 117 G HA2 -0.261 3.699 3.960 0.000 0.000 0.197 117 G HA3 -0.261 3.699 3.960 0.000 0.000 0.197 117 G C 0.408 175.443 174.900 0.225 0.000 0.997 117 G CA 0.343 45.616 45.100 0.289 0.000 0.658 117 G HN 0.528 nan 8.290 nan 0.000 0.513 118 S N 0.066 115.904 115.700 0.230 0.000 2.646 118 S HA 0.834 5.304 4.470 0.000 0.000 0.276 118 S C 0.139 174.856 174.600 0.196 0.000 1.222 118 S CA 0.600 58.895 58.200 0.158 0.000 1.014 118 S CB 2.179 65.445 63.200 0.109 0.000 0.991 118 S HN 1.591 nan 8.310 nan 0.000 0.533 119 T N -1.137 113.494 114.554 0.128 0.000 2.906 119 T HA 0.646 4.996 4.350 0.000 0.000 0.295 119 T C -1.752 173.051 174.700 0.172 0.000 1.075 119 T CA -0.881 61.304 62.100 0.142 0.000 1.005 119 T CB 1.684 70.557 68.868 0.009 0.000 1.136 119 T HN 0.562 nan 8.240 nan 0.000 0.498 120 D N 1.070 121.602 120.400 0.219 0.000 2.649 120 D HA 0.323 4.963 4.640 0.000 0.000 0.249 120 D C -0.863 175.563 176.300 0.210 0.000 1.112 120 D CA -0.556 53.553 54.000 0.183 0.000 0.850 120 D CB 2.439 43.336 40.800 0.162 0.000 1.399 120 D HN 0.557 nan 8.370 nan 0.000 0.503 121 K N 3.454 123.943 120.400 0.149 0.000 2.268 121 K HA 0.500 4.820 4.320 0.000 0.000 0.276 121 K C -1.038 175.523 176.600 -0.065 0.000 1.080 121 K CA -0.292 55.994 56.287 -0.001 0.000 0.910 121 K CB 0.378 32.881 32.500 0.006 0.000 1.163 121 K HN 0.400 nan 8.250 nan 0.000 0.465 122 L N 5.208 126.366 121.223 -0.108 0.000 2.415 122 L HA 0.428 4.768 4.340 0.000 0.000 0.256 122 L C -1.676 175.109 176.870 -0.141 0.000 1.010 122 L CA -1.919 52.837 54.840 -0.140 0.000 0.826 122 L CB 2.481 44.424 42.059 -0.195 0.000 1.405 122 L HN 0.474 nan 8.230 nan 0.000 0.410 123 P HA -0.092 nan 4.420 nan 0.000 0.223 123 P C -0.820 176.453 177.300 -0.045 0.000 1.151 123 P CA 1.244 64.322 63.100 -0.036 0.000 0.787 123 P CB 0.070 31.811 31.700 0.067 0.000 0.788 124 Y N -1.961 118.138 120.300 -0.335 0.000 2.424 124 Y HA 0.583 5.133 4.550 0.000 0.000 0.323 124 Y C -1.142 174.726 175.900 -0.053 0.000 1.174 124 Y CA -1.785 56.114 58.100 -0.335 0.000 1.060 124 Y CB 0.819 38.771 38.460 -0.846 0.000 1.314 124 Y HN -0.141 nan 8.280 nan 0.000 0.439 125 V N -0.267 119.757 119.914 0.183 0.000 3.181 125 V HA 1.022 5.142 4.120 0.000 0.000 0.308 125 V C -0.769 175.472 176.094 0.245 0.000 1.214 125 V CA -0.339 62.048 62.300 0.144 0.000 1.053 125 V CB 1.672 33.519 31.823 0.041 0.000 1.069 125 V HN 1.396 nan 8.190 nan 0.000 0.441 126 T N 0.036 114.659 114.554 0.114 0.000 2.900 126 T HA 0.862 5.212 4.350 0.000 0.000 0.303 126 T C -0.912 173.791 174.700 0.004 0.000 1.142 126 T CA -0.804 61.323 62.100 0.046 0.000 1.007 126 T CB 2.027 70.878 68.868 -0.028 0.000 1.156 126 T HN 0.953 nan 8.240 nan 0.000 0.490 127 M N 0.659 120.249 119.600 -0.016 0.000 2.683 127 M HA 0.804 5.284 4.480 0.000 0.000 0.274 127 M C 0.427 176.717 176.300 -0.017 0.000 1.272 127 M CA 0.137 55.415 55.300 -0.036 0.000 0.833 127 M CB 1.347 33.892 32.600 -0.091 0.000 1.708 127 M HN 1.673 nan 8.290 nan 0.000 0.463 128 G N 0.798 109.594 108.800 -0.006 0.000 2.661 128 G HA2 -0.128 3.832 3.960 0.000 0.000 0.685 128 G HA3 -0.128 3.832 3.960 0.000 0.000 0.685 128 G C 0.335 175.237 174.900 0.004 0.000 1.298 128 G CA 0.142 45.242 45.100 -0.001 0.000 0.855 128 G HN 1.083 nan 8.290 nan 0.000 0.560 129 S N -1.097 114.604 115.700 0.001 0.000 2.419 129 S HA 0.090 4.560 4.470 0.000 0.000 0.233 129 S C 2.243 176.839 174.600 -0.006 0.000 1.016 129 S CA 1.984 60.185 58.200 0.002 0.000 0.974 129 S CB -0.120 63.079 63.200 -0.001 0.000 0.786 129 S HN 2.173 nan 8.310 nan 0.000 0.492 130 G N 1.184 109.973 108.800 -0.018 0.000 3.141 130 G HA2 0.172 4.132 3.960 0.000 0.000 0.218 130 G HA3 0.172 4.132 3.960 0.000 0.000 0.218 130 G C 1.348 176.224 174.900 -0.039 0.000 1.170 130 G CA 0.410 45.492 45.100 -0.030 0.000 0.769 130 G HN 0.670 nan 8.290 nan 0.000 0.546 131 S N 0.559 116.243 115.700 -0.027 0.000 2.383 131 S HA -0.068 4.402 4.470 0.000 0.000 0.229 131 S C 2.189 176.769 174.600 -0.033 0.000 1.030 131 S CA 0.595 58.776 58.200 -0.032 0.000 1.002 131 S CB -0.294 62.906 63.200 -0.000 0.000 0.829 131 S HN 0.207 nan 8.310 nan 0.000 0.467 132 L N 1.139 122.354 121.223 -0.012 0.000 2.093 132 L HA 0.019 4.359 4.340 0.000 0.000 0.208 132 L C 3.216 180.074 176.870 -0.019 0.000 1.085 132 L CA 1.405 56.242 54.840 -0.004 0.000 0.755 132 L CB -1.519 40.546 42.059 0.009 0.000 0.904 132 L HN 0.526 nan 8.230 nan 0.000 0.435 133 A N 0.331 123.134 122.820 -0.029 0.000 1.873 133 A HA -0.121 4.199 4.320 0.000 0.000 0.215 133 A C 2.571 180.109 177.584 -0.076 0.000 1.186 133 A CA 1.706 53.724 52.037 -0.031 0.000 0.616 133 A CB -0.583 18.404 19.000 -0.021 0.000 0.823 133 A HN 0.377 nan 8.150 nan 0.000 0.442 134 A N -0.953 121.786 122.820 -0.135 0.000 1.877 134 A HA -0.150 4.170 4.320 0.000 0.000 0.216 134 A C 2.178 179.529 177.584 -0.389 0.000 1.186 134 A CA 2.342 54.208 52.037 -0.285 0.000 0.620 134 A CB -0.548 18.254 19.000 -0.329 0.000 0.822 134 A HN 0.575 nan 8.150 nan 0.000 0.443 135 M N 0.391 119.855 119.600 -0.226 0.000 2.267 135 M HA -0.078 4.402 4.480 0.000 0.000 0.263 135 M C 1.975 178.287 176.300 0.021 0.000 1.063 135 M CA 1.425 56.678 55.300 -0.079 0.000 1.090 135 M CB -0.670 31.948 32.600 0.030 0.000 1.392 135 M HN 0.404 nan 8.290 nan 0.000 0.422 136 A N -0.988 121.824 122.820 -0.013 0.000 1.855 136 A HA -0.086 4.234 4.320 0.000 0.000 0.215 136 A C 2.161 179.777 177.584 0.054 0.000 1.191 136 A CA 1.906 53.964 52.037 0.034 0.000 0.613 136 A CB -1.234 17.777 19.000 0.019 0.000 0.829 136 A HN 0.347 nan 8.150 nan 0.000 0.442 137 V N -0.456 119.460 119.914 0.004 0.000 2.231 137 V HA -0.342 3.778 4.120 0.000 0.000 0.248 137 V C 2.362 178.576 176.094 0.200 0.000 1.054 137 V CA 2.376 64.711 62.300 0.058 0.000 1.015 137 V CB -1.110 30.710 31.823 -0.004 0.000 0.638 137 V HN 0.639 nan 8.190 nan 0.000 0.444 138 F N -0.169 119.802 119.950 0.034 0.000 2.043 138 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 138 F C 2.807 178.566 175.800 -0.068 0.000 1.121 138 F CA 1.375 59.342 58.000 -0.055 0.000 1.199 138 F CB -0.410 38.569 39.000 -0.035 0.000 0.968 138 F HN 0.166 nan 8.300 nan 0.000 0.478 139 E N 0.226 120.589 120.200 0.271 0.000 2.219 139 E HA -0.271 4.079 4.350 0.000 0.000 0.198 139 E C 1.375 178.061 176.600 0.144 0.000 0.998 139 E CA 1.672 58.199 56.400 0.212 0.000 0.818 139 E CB -0.496 29.325 29.700 0.203 0.000 0.741 139 E HN 0.486 nan 8.360 nan 0.000 0.477 140 D N 0.039 120.515 120.400 0.126 0.000 2.216 140 D HA -0.025 4.615 4.640 0.000 0.000 0.208 140 D C 0.211 176.559 176.300 0.081 0.000 0.960 140 D CA 0.744 54.799 54.000 0.092 0.000 0.861 140 D CB 0.329 41.175 40.800 0.076 0.000 0.985 140 D HN -0.064 nan 8.370 nan 0.000 0.493 141 K N -0.136 120.323 120.400 0.098 0.000 3.237 141 K HA 0.195 4.515 4.320 0.000 0.000 0.197 141 K C -1.048 175.585 176.600 0.055 0.000 1.133 141 K CA -0.539 55.786 56.287 0.064 0.000 0.944 141 K CB 0.824 33.363 32.500 0.065 0.000 0.952 141 K HN 0.038 nan 8.250 nan 0.000 0.515 142 F N 1.008 120.876 119.950 -0.136 0.000 2.495 142 F HA 0.520 5.047 4.527 0.000 0.000 0.327 142 F C -0.777 174.917 175.800 -0.176 0.000 1.103 142 F CA -0.716 57.124 58.000 -0.266 0.000 0.949 142 F CB 1.171 39.809 39.000 -0.603 0.000 1.142 142 F HN -0.058 nan 8.300 nan 0.000 0.457 143 R N 5.559 125.305 120.500 -1.256 0.000 2.673 143 R HA 0.466 4.806 4.340 0.000 0.000 0.281 143 R C -2.775 172.812 176.300 -1.189 0.000 0.991 143 R CA -1.998 53.572 56.100 -0.882 0.000 0.896 143 R CB 2.143 32.181 30.300 -0.436 0.000 1.201 143 R HN 0.399 nan 8.270 nan 0.000 0.457 144 P HA 0.048 nan 4.420 nan 0.000 0.278 144 P C -0.782 176.403 177.300 -0.191 0.000 1.238 144 P CA 0.055 62.978 63.100 -0.295 0.000 0.794 144 P CB 0.614 32.288 31.700 -0.043 0.000 0.955 145 D N -0.850 119.498 120.400 -0.086 0.000 3.041 145 D HA -0.142 4.498 4.640 0.000 0.000 0.220 145 D C 0.460 176.744 176.300 -0.027 0.000 1.157 145 D CA 0.850 54.833 54.000 -0.030 0.000 0.876 145 D CB -1.548 39.232 40.800 -0.034 0.000 1.107 145 D HN 0.468 nan 8.370 nan 0.000 0.422 146 M N 0.203 119.756 119.600 -0.078 0.000 2.231 146 M HA -0.033 4.447 4.480 0.000 0.000 0.299 146 M C 1.188 177.477 176.300 -0.018 0.000 1.076 146 M CA 0.826 56.068 55.300 -0.097 0.000 1.152 146 M CB 0.414 32.913 32.600 -0.167 0.000 1.414 146 M HN -0.170 nan 8.290 nan 0.000 0.439 147 E N 1.006 121.155 120.200 -0.086 0.000 2.314 147 E HA 0.033 4.384 4.350 0.000 0.000 0.262 147 E C 0.516 176.928 176.600 -0.313 0.000 1.093 147 E CA -0.095 56.249 56.400 -0.094 0.000 0.908 147 E CB 0.801 30.456 29.700 -0.074 0.000 1.091 147 E HN 0.660 nan 8.360 nan 0.000 0.425 148 E N 1.475 121.436 120.200 -0.399 0.000 2.068 148 E HA -0.283 4.067 4.350 0.000 0.000 0.207 148 E C 1.116 177.461 176.600 -0.424 0.000 1.032 148 E CA 1.732 57.727 56.400 -0.674 0.000 0.839 148 E CB 0.184 29.700 29.700 -0.306 0.000 0.758 148 E HN 0.323 nan 8.360 nan 0.000 0.457 149 E N 0.185 120.253 120.200 -0.219 0.000 2.153 149 E HA -0.202 4.148 4.350 0.000 0.000 0.194 149 E C 1.850 178.374 176.600 -0.127 0.000 0.988 149 E CA 1.027 57.348 56.400 -0.132 0.000 0.811 149 E CB -0.207 29.453 29.700 -0.067 0.000 0.746 149 E HN 0.505 nan 8.360 nan 0.000 0.466 150 E N -0.229 119.881 120.200 -0.150 0.000 2.347 150 E HA -0.042 4.308 4.350 0.000 0.000 0.196 150 E C 1.513 178.029 176.600 -0.139 0.000 1.008 150 E CA 0.683 57.010 56.400 -0.122 0.000 0.852 150 E CB 0.204 29.832 29.700 -0.119 0.000 0.783 150 E HN 0.181 nan 8.360 nan 0.000 0.505 151 A N 0.779 123.473 122.820 -0.210 0.000 1.970 151 A HA 0.059 4.380 4.320 0.000 0.000 0.204 151 A C 1.911 179.401 177.584 -0.156 0.000 1.325 151 A CA 0.474 52.402 52.037 -0.181 0.000 0.767 151 A CB -0.207 18.644 19.000 -0.249 0.000 0.949 151 A HN 0.105 nan 8.150 nan 0.000 0.481 152 K N 0.832 121.089 120.400 -0.239 0.000 2.374 152 K HA -0.254 4.067 4.320 0.000 0.000 0.202 152 K C 1.357 177.840 176.600 -0.195 0.000 1.044 152 K CA 1.988 58.130 56.287 -0.242 0.000 0.933 152 K CB -0.336 32.026 32.500 -0.230 0.000 0.745 152 K HN 0.815 nan 8.250 nan 0.000 0.474 153 N N -1.208 117.449 118.700 -0.072 0.000 2.332 153 N HA -0.074 4.666 4.740 0.000 0.000 0.190 153 N C 1.746 177.286 175.510 0.051 0.000 1.117 153 N CA -0.021 53.043 53.050 0.022 0.000 0.883 153 N CB -0.034 38.491 38.487 0.063 0.000 1.089 153 N HN 0.026 nan 8.380 nan 0.000 0.480 154 L N 1.161 122.411 121.223 0.045 0.000 2.093 154 L HA 0.090 4.430 4.340 0.000 0.000 0.208 154 L C 1.764 178.783 176.870 0.248 0.000 1.085 154 L CA 1.252 56.169 54.840 0.128 0.000 0.755 154 L CB -0.321 41.795 42.059 0.094 0.000 0.904 154 L HN 0.089 nan 8.230 nan 0.000 0.435 155 V N -0.338 119.691 119.914 0.191 0.000 2.453 155 V HA -0.174 3.946 4.120 0.000 0.000 0.247 155 V C 2.634 178.789 176.094 0.102 0.000 1.048 155 V CA 1.533 63.978 62.300 0.242 0.000 1.049 155 V CB -0.722 31.181 31.823 0.133 0.000 0.672 155 V HN 0.730 nan 8.190 nan 0.000 0.457 156 S N -0.586 115.135 115.700 0.034 0.000 2.481 156 S HA -0.143 4.327 4.470 0.000 0.000 0.231 156 S C 1.787 176.445 174.600 0.096 0.000 0.996 156 S CA 1.296 59.534 58.200 0.063 0.000 0.942 156 S CB -0.212 63.081 63.200 0.155 0.000 0.768 156 S HN 0.730 nan 8.310 nan 0.000 0.520 157 E N 1.140 121.399 120.200 0.099 0.000 2.170 157 E HA 0.128 4.478 4.350 0.000 0.000 0.191 157 E C 2.006 178.639 176.600 0.054 0.000 0.981 157 E CA 0.656 57.112 56.400 0.093 0.000 0.830 157 E CB -0.208 29.551 29.700 0.099 0.000 0.775 157 E HN 0.658 nan 8.360 nan 0.000 0.470 158 A N 1.120 123.952 122.820 0.020 0.000 1.935 158 A HA -0.030 4.290 4.320 0.000 0.000 0.214 158 A C 1.962 179.477 177.584 -0.115 0.000 1.178 158 A CA 0.445 52.403 52.037 -0.131 0.000 0.640 158 A CB -0.157 18.575 19.000 -0.447 0.000 0.825 158 A HN 0.245 nan 8.150 nan 0.000 0.447 159 I N 0.048 120.585 120.570 -0.056 0.000 2.830 159 I HA -0.138 4.032 4.170 0.000 0.000 0.263 159 I C 2.622 178.699 176.117 -0.067 0.000 1.230 159 I CA 1.224 62.489 61.300 -0.057 0.000 1.480 159 I CB -1.360 36.625 38.000 -0.024 0.000 1.095 159 I HN 0.365 nan 8.210 nan 0.000 0.455 160 A N 0.914 123.722 122.820 -0.020 0.000 1.874 160 A HA 0.065 4.385 4.320 0.000 0.000 0.214 160 A C 2.606 180.209 177.584 0.031 0.000 1.189 160 A CA 1.283 53.319 52.037 -0.001 0.000 0.615 160 A CB -0.629 18.458 19.000 0.144 0.000 0.830 160 A HN 0.336 nan 8.150 nan 0.000 0.443 161 A N -0.138 122.714 122.820 0.054 0.000 1.917 161 A HA 0.018 4.338 4.320 0.000 0.000 0.219 161 A C 2.374 179.966 177.584 0.013 0.000 1.182 161 A CA 2.215 54.291 52.037 0.064 0.000 0.633 161 A CB -1.436 17.570 19.000 0.010 0.000 0.819 161 A HN 0.710 nan 8.150 nan 0.000 0.448 162 G N -0.166 108.603 108.800 -0.053 0.000 2.453 162 G HA2 -0.190 3.770 3.960 0.000 0.000 0.215 162 G HA3 -0.190 3.770 3.960 0.000 0.000 0.215 162 G C 1.539 176.372 174.900 -0.112 0.000 1.201 162 G CA 1.000 46.057 45.100 -0.071 0.000 0.784 162 G HN 0.449 nan 8.290 nan 0.000 0.545 163 I N -0.119 120.321 120.570 -0.215 0.000 2.143 163 I HA -0.298 3.872 4.170 0.000 0.000 0.245 163 I C 2.586 178.435 176.117 -0.446 0.000 1.068 163 I CA 1.599 62.663 61.300 -0.392 0.000 1.326 163 I CB -0.248 37.374 38.000 -0.630 0.000 1.028 163 I HN 0.182 nan 8.210 nan 0.000 0.412 164 F N -0.074 119.874 119.950 -0.003 0.000 2.270 164 F HA -0.029 4.499 4.527 0.000 0.000 0.295 164 F C 2.210 178.009 175.800 -0.003 0.000 1.087 164 F CA 0.642 58.641 58.000 -0.002 0.000 1.365 164 F CB -0.327 38.673 39.000 -0.001 0.000 1.056 164 F HN 0.063 nan 8.300 nan 0.000 0.506 165 N N -0.149 118.629 118.700 0.131 0.000 2.412 165 N HA -0.052 4.688 4.740 0.000 0.000 0.184 165 N C -0.402 175.130 175.510 0.036 0.000 1.101 165 N CA 0.621 53.718 53.050 0.079 0.000 0.881 165 N CB -0.070 38.456 38.487 0.065 0.000 0.969 165 N HN 0.257 nan 8.380 nan 0.000 0.459 166 D N 0.193 120.599 120.400 0.010 0.000 2.481 166 D HA 0.190 4.830 4.640 0.000 0.000 0.246 166 D C 0.963 177.258 176.300 -0.008 0.000 1.109 166 D CA -0.476 53.522 54.000 -0.002 0.000 0.845 166 D CB 1.217 42.007 40.800 -0.016 0.000 1.160 166 D HN -0.179 nan 8.370 nan 0.000 0.534 167 L N 2.929 124.154 121.223 0.003 0.000 2.447 167 L HA 0.043 4.383 4.340 0.000 0.000 0.225 167 L C 2.035 178.901 176.870 -0.008 0.000 1.148 167 L CA 1.171 56.012 54.840 0.001 0.000 0.808 167 L CB -0.146 41.918 42.059 0.008 0.000 0.928 167 L HN 0.606 nan 8.230 nan 0.000 0.448 168 G N -1.489 107.304 108.800 -0.012 0.000 2.985 168 G HA2 0.048 4.008 3.960 0.000 0.000 0.209 168 G HA3 0.048 4.008 3.960 0.000 0.000 0.209 168 G C 0.421 175.306 174.900 -0.025 0.000 1.165 168 G CA 0.010 45.102 45.100 -0.013 0.000 0.776 168 G HN 0.260 nan 8.290 nan 0.000 0.541 169 S N -1.202 114.473 115.700 -0.041 0.000 2.542 169 S HA 0.840 5.310 4.470 0.000 0.000 0.293 169 S C 0.076 174.615 174.600 -0.101 0.000 1.089 169 S CA -0.077 58.082 58.200 -0.067 0.000 0.961 169 S CB 2.331 65.482 63.200 -0.081 0.000 1.062 169 S HN 0.655 nan 8.310 nan 0.000 0.483 170 G N 0.170 108.900 108.800 -0.115 0.000 2.427 170 G HA2 0.618 4.578 3.960 0.000 0.000 0.306 170 G HA3 0.618 4.578 3.960 0.000 0.000 0.306 170 G C -0.552 174.275 174.900 -0.122 0.000 1.280 170 G CA 0.168 45.179 45.100 -0.147 0.000 0.837 170 G HN 1.048 nan 8.290 nan 0.000 0.482 171 S N -1.144 114.495 115.700 -0.102 0.000 3.643 171 S HA -0.200 4.270 4.470 0.000 0.000 0.630 171 S C 0.417 174.975 174.600 -0.071 0.000 2.469 171 S CA 0.829 58.991 58.200 -0.064 0.000 3.568 171 S CB -1.274 61.902 63.200 -0.040 0.000 0.271 171 S HN 1.112 nan 8.310 nan 0.000 1.199 172 N N 1.464 120.138 118.700 -0.043 0.000 2.381 172 N HA 0.493 5.233 4.740 0.000 0.000 0.254 172 N C -0.278 175.215 175.510 -0.029 0.000 1.264 172 N CA 0.035 53.067 53.050 -0.030 0.000 0.942 172 N CB 0.014 38.489 38.487 -0.020 0.000 1.190 172 N HN 0.547 nan 8.380 nan 0.000 0.495 173 I N 1.026 121.599 120.570 0.004 0.000 2.354 173 I HA 0.167 4.337 4.170 0.000 0.000 0.286 173 I C -0.451 175.695 176.117 0.047 0.000 1.007 173 I CA -0.680 60.637 61.300 0.028 0.000 1.167 173 I CB 1.066 39.118 38.000 0.086 0.000 1.320 173 I HN 0.146 nan 8.210 nan 0.000 0.458 174 D N 6.938 127.337 120.400 -0.002 0.000 2.277 174 D HA 0.687 5.328 4.640 0.000 0.000 0.250 174 D C -0.277 175.981 176.300 -0.069 0.000 1.032 174 D CA -0.184 53.786 54.000 -0.049 0.000 0.947 174 D CB 2.376 43.124 40.800 -0.087 0.000 1.159 174 D HN 0.251 nan 8.370 nan 0.000 0.460 175 L N -0.009 121.130 121.223 -0.140 0.000 2.341 175 L HA 0.613 4.953 4.340 0.000 0.000 0.254 175 L C -1.023 175.771 176.870 -0.128 0.000 1.040 175 L CA -0.899 53.839 54.840 -0.169 0.000 0.837 175 L CB 2.639 44.476 42.059 -0.369 0.000 1.425 175 L HN 0.399 nan 8.230 nan 0.000 0.414 176 C N 1.562 120.825 119.300 -0.062 0.000 2.705 176 C HA 0.644 5.104 4.460 0.000 0.000 0.369 176 C C -0.985 173.996 174.990 -0.015 0.000 1.069 176 C CA -0.334 58.678 59.018 -0.010 0.000 1.260 176 C CB 0.921 28.684 27.740 0.040 0.000 1.764 176 C HN 0.461 nan 8.230 nan 0.000 0.469 177 V N 7.272 127.180 119.914 -0.010 0.000 2.459 177 V HA 0.613 4.733 4.120 0.000 0.000 0.295 177 V C -0.214 175.914 176.094 0.057 0.000 1.029 177 V CA -0.299 62.033 62.300 0.053 0.000 0.874 177 V CB 1.659 33.508 31.823 0.044 0.000 0.985 177 V HN 0.731 nan 8.190 nan 0.000 0.438 178 I N 4.479 125.104 120.570 0.092 0.000 2.468 178 I HA 0.565 4.736 4.170 0.000 0.000 0.285 178 I C 0.008 176.146 176.117 0.035 0.000 1.039 178 I CA -0.127 61.209 61.300 0.060 0.000 1.074 178 I CB 2.022 40.060 38.000 0.063 0.000 1.228 178 I HN 0.719 nan 8.210 nan 0.000 0.436 179 S N 3.029 118.751 115.700 0.036 0.000 2.671 179 S HA 0.621 5.092 4.470 0.000 0.000 0.299 179 S C 0.957 175.554 174.600 -0.005 0.000 1.116 179 S CA -0.262 57.932 58.200 -0.009 0.000 0.912 179 S CB 1.843 65.073 63.200 0.052 0.000 1.130 179 S HN 0.628 nan 8.310 nan 0.000 0.501 180 K N 0.515 120.898 120.400 -0.029 0.000 2.444 180 K HA -0.166 4.154 4.320 0.000 0.000 0.200 180 K C 0.943 177.550 176.600 0.011 0.000 1.045 180 K CA 2.257 58.536 56.287 -0.014 0.000 0.934 180 K CB -1.599 30.887 32.500 -0.024 0.000 0.756 180 K HN 1.004 nan 8.250 nan 0.000 0.477 181 N N -3.285 115.428 118.700 0.021 0.000 1.986 181 N HA 0.110 4.850 4.740 0.000 0.000 0.227 181 N C -0.224 175.309 175.510 0.039 0.000 1.387 181 N CA -0.244 52.824 53.050 0.030 0.000 0.810 181 N CB 0.535 39.037 38.487 0.025 0.000 1.140 181 N HN 0.341 nan 8.380 nan 0.000 0.504 182 K N 0.357 120.785 120.400 0.045 0.000 2.482 182 K HA 0.605 4.925 4.320 0.000 0.000 0.257 182 K C -2.018 174.616 176.600 0.056 0.000 0.969 182 K CA -1.069 55.248 56.287 0.051 0.000 0.842 182 K CB 1.676 34.208 32.500 0.054 0.000 1.359 182 K HN 0.025 nan 8.250 nan 0.000 0.441 183 L N 2.834 124.089 121.223 0.053 0.000 2.529 183 L HA 0.391 4.731 4.340 0.000 0.000 0.258 183 L C -1.964 174.927 176.870 0.037 0.000 1.032 183 L CA -0.119 54.745 54.840 0.041 0.000 0.899 183 L CB 1.315 43.411 42.059 0.062 0.000 1.174 183 L HN 0.556 nan 8.230 nan 0.000 0.458 184 D N 4.117 124.536 120.400 0.031 0.000 2.428 184 D HA 0.223 4.863 4.640 0.000 0.000 0.221 184 D C -0.816 175.513 176.300 0.048 0.000 1.123 184 D CA 0.234 54.258 54.000 0.040 0.000 0.869 184 D CB 0.585 41.402 40.800 0.028 0.000 1.032 184 D HN 0.310 nan 8.370 nan 0.000 0.506 185 F N 4.138 124.027 119.950 -0.102 0.000 2.499 185 F HA 0.293 4.821 4.527 0.000 0.000 0.353 185 F C -0.599 175.178 175.800 -0.039 0.000 1.196 185 F CA -0.975 56.950 58.000 -0.124 0.000 1.244 185 F CB -0.121 38.801 39.000 -0.130 0.000 1.577 185 F HN 0.215 nan 8.300 nan 0.000 0.614 186 L N 6.126 127.176 121.223 -0.287 0.000 2.454 186 L HA 0.182 4.522 4.340 0.000 0.000 0.284 186 L C 1.333 177.951 176.870 -0.421 0.000 1.139 186 L CA -0.368 54.336 54.840 -0.228 0.000 0.911 186 L CB -0.108 41.957 42.059 0.010 0.000 1.262 186 L HN 0.494 nan 8.230 nan 0.000 0.453 187 R N 5.965 126.155 120.500 -0.517 0.000 1.369 187 R HA 0.082 4.422 4.340 0.000 0.000 0.097 187 R C -1.745 174.439 176.300 -0.193 0.000 0.565 187 R CA 0.105 55.929 56.100 -0.459 0.000 1.907 187 R CB -0.997 29.127 30.300 -0.294 0.000 0.513 187 R HN 0.232 nan 8.270 nan 0.000 0.743 188 P HA -0.034 nan 4.420 nan 0.000 0.261 188 P C -0.988 176.294 177.300 -0.031 0.000 1.203 188 P CA 0.785 63.850 63.100 -0.059 0.000 0.767 188 P CB 0.108 31.774 31.700 -0.056 0.000 0.785 189 Y N 3.428 123.666 120.300 -0.102 0.000 2.500 189 Y HA 0.197 4.747 4.550 -0.000 0.000 0.284 189 Y C 0.190 176.058 175.900 -0.052 0.000 1.118 189 Y CA 0.938 58.987 58.100 -0.084 0.000 1.241 189 Y CB 0.713 39.123 38.460 -0.083 0.000 1.171 189 Y HN 0.173 nan 8.280 nan 0.000 0.540 190 T N -0.002 114.518 114.554 -0.056 0.000 2.883 190 T HA 0.571 4.921 4.350 0.000 0.000 0.301 190 T C -1.575 173.110 174.700 -0.025 0.000 1.158 190 T CA -0.544 61.506 62.100 -0.084 0.000 1.007 190 T CB 2.317 71.209 68.868 0.040 0.000 1.186 190 T HN -0.255 nan 8.240 nan 0.000 0.499 191 V N 3.434 123.336 119.914 -0.021 0.000 2.811 191 V HA 0.252 4.372 4.120 0.000 0.000 0.266 191 V C -1.910 174.199 176.094 0.025 0.000 0.872 191 V CA -0.985 61.312 62.300 -0.004 0.000 0.992 191 V CB 1.340 33.152 31.823 -0.018 0.000 1.016 191 V HN 0.795 nan 8.190 nan 0.000 0.496 192 P HA 0.165 nan 4.420 nan 0.000 0.256 192 P C -0.162 177.232 177.300 0.158 0.000 1.335 192 P CA 0.244 63.428 63.100 0.140 0.000 0.808 192 P CB 0.299 32.163 31.700 0.273 0.000 1.305 193 N N 0.866 119.616 118.700 0.084 0.000 2.430 193 N HA 0.290 5.030 4.740 0.000 0.000 0.290 193 N C -0.912 174.624 175.510 0.043 0.000 1.063 193 N CA -0.348 52.749 53.050 0.078 0.000 0.883 193 N CB 2.368 40.888 38.487 0.054 0.000 1.465 193 N HN -0.097 nan 8.380 nan 0.000 0.493 194 K N 0.764 121.190 120.400 0.042 0.000 2.371 194 K HA 0.311 4.631 4.320 0.000 0.000 0.251 194 K C -0.649 175.967 176.600 0.026 0.000 0.934 194 K CA -0.736 55.567 56.287 0.027 0.000 0.798 194 K CB 1.941 34.454 32.500 0.021 0.000 1.204 194 K HN 0.293 nan 8.250 nan 0.000 0.427 195 K N 1.982 122.394 120.400 0.021 0.000 2.379 195 K HA 0.251 4.571 4.320 0.000 0.000 0.284 195 K C -0.017 176.596 176.600 0.022 0.000 1.044 195 K CA -0.154 56.145 56.287 0.021 0.000 0.974 195 K CB 0.377 32.889 32.500 0.019 0.000 0.962 195 K HN 0.797 nan 8.250 nan 0.000 0.474 196 G N 2.832 111.646 108.800 0.023 0.000 2.321 196 G HA2 -0.079 3.881 3.960 0.000 0.000 0.237 196 G HA3 -0.079 3.881 3.960 0.000 0.000 0.237 196 G C -0.116 174.799 174.900 0.025 0.000 1.282 196 G CA -0.303 44.811 45.100 0.023 0.000 0.886 196 G HN 0.760 nan 8.290 nan 0.000 0.528 197 T N 0.701 115.268 114.554 0.022 0.000 2.765 197 T HA 0.086 4.436 4.350 0.000 0.000 0.284 197 T C 0.837 175.556 174.700 0.031 0.000 0.946 197 T CA -0.566 61.547 62.100 0.022 0.000 1.185 197 T CB 0.433 69.310 68.868 0.015 0.000 0.887 197 T HN 0.675 nan 8.240 nan 0.000 0.532 198 R N 2.794 123.318 120.500 0.041 0.000 2.526 198 R HA -0.048 4.292 4.340 0.000 0.000 0.319 198 R C 0.030 176.359 176.300 0.048 0.000 0.888 198 R CA -0.074 56.065 56.100 0.064 0.000 1.127 198 R CB -0.060 30.285 30.300 0.074 0.000 0.888 198 R HN 0.714 nan 8.270 nan 0.000 0.410 199 L N 4.246 125.505 121.223 0.059 0.000 2.611 199 L HA 0.280 4.620 4.340 0.000 0.000 0.229 199 L C 1.019 177.893 176.870 0.006 0.000 1.137 199 L CA 0.684 55.543 54.840 0.032 0.000 0.901 199 L CB 0.714 42.794 42.059 0.036 0.000 1.098 199 L HN 0.806 nan 8.230 nan 0.000 0.456 200 G N -1.192 107.603 108.800 -0.009 0.000 2.866 200 G HA2 0.644 4.604 3.960 0.000 0.000 0.289 200 G HA3 0.644 4.604 3.960 0.000 0.000 0.289 200 G C -1.172 173.474 174.900 -0.424 0.000 1.396 200 G CA -0.733 44.249 45.100 -0.195 0.000 0.848 200 G HN -0.128 nan 8.290 nan 0.000 0.515 201 R N -0.795 119.269 120.500 -0.727 0.000 2.599 201 R HA 0.507 4.847 4.340 0.000 0.000 0.295 201 R C -1.053 174.662 176.300 -0.975 0.000 0.963 201 R CA -0.637 55.094 56.100 -0.615 0.000 0.883 201 R CB 1.784 31.911 30.300 -0.289 0.000 1.171 201 R HN 0.643 nan 8.270 nan 0.000 0.450 202 Y N -0.328 119.973 120.300 0.002 0.000 2.729 202 Y HA 0.218 4.768 4.550 0.000 0.000 0.266 202 Y C 0.594 176.495 175.900 0.002 0.000 1.064 202 Y CA -0.563 57.538 58.100 0.002 0.000 1.251 202 Y CB 0.525 38.986 38.460 0.002 0.000 1.379 202 Y HN 0.347 nan 8.280 nan 0.000 0.569 203 R N 1.931 122.477 120.500 0.076 0.000 2.504 203 R HA -0.055 4.285 4.340 0.000 0.000 0.302 203 R C -0.903 175.428 176.300 0.051 0.000 0.893 203 R CA 0.284 56.418 56.100 0.056 0.000 1.138 203 R CB -0.043 30.269 30.300 0.020 0.000 0.880 203 R HN 0.308 nan 8.270 nan 0.000 0.415 204 C N 5.548 124.879 119.300 0.052 0.000 2.555 204 C HA 0.186 4.646 4.460 0.000 0.000 0.385 204 C C 0.075 175.081 174.990 0.026 0.000 1.296 204 C CA -0.848 58.194 59.018 0.041 0.000 1.757 204 C CB -0.261 27.502 27.740 0.037 0.000 2.445 204 C HN 0.623 nan 8.230 nan 0.000 0.571 205 E N 1.891 122.103 120.200 0.021 0.000 2.289 205 E HA 0.312 4.663 4.350 0.000 0.000 0.278 205 E C 0.479 177.086 176.600 0.012 0.000 1.032 205 E CA 0.014 56.422 56.400 0.013 0.000 0.854 205 E CB 0.428 30.134 29.700 0.009 0.000 1.046 205 E HN 0.734 nan 8.360 nan 0.000 0.409 206 K N 1.103 121.509 120.400 0.010 0.000 2.548 206 K HA 0.128 4.448 4.320 0.000 0.000 0.277 206 K C 1.212 177.817 176.600 0.008 0.000 1.001 206 K CA 0.799 57.092 56.287 0.009 0.000 1.102 206 K CB -0.776 31.728 32.500 0.007 0.000 0.848 206 K HN 0.806 nan 8.250 nan 0.000 0.487 207 G N 0.549 109.354 108.800 0.008 0.000 2.232 207 G HA2 -0.290 3.670 3.960 0.000 0.000 0.226 207 G HA3 -0.290 3.670 3.960 0.000 0.000 0.226 207 G C 1.520 176.425 174.900 0.009 0.000 0.996 207 G CA 1.214 46.318 45.100 0.008 0.000 0.626 207 G HN 1.798 nan 8.290 nan 0.000 0.509 208 T N 0.627 115.188 114.554 0.011 0.000 2.915 208 T HA 0.111 4.461 4.350 0.000 0.000 0.269 208 T C 1.191 175.898 174.700 0.012 0.000 1.071 208 T CA 2.343 64.451 62.100 0.013 0.000 1.132 208 T CB -0.310 68.569 68.868 0.017 0.000 0.878 208 T HN 0.434 nan 8.240 nan 0.000 0.479 209 T N 3.086 117.646 114.554 0.011 0.000 2.762 209 T HA 0.671 5.021 4.350 0.000 0.000 0.303 209 T C -0.078 174.626 174.700 0.007 0.000 0.977 209 T CA -0.398 61.707 62.100 0.009 0.000 0.961 209 T CB 0.905 69.779 68.868 0.009 0.000 0.944 209 T HN 0.430 nan 8.240 nan 0.000 0.481 210 A N 4.212 127.036 122.820 0.007 0.000 2.522 210 A HA 0.446 4.766 4.320 0.000 0.000 0.256 210 A C 0.376 177.963 177.584 0.005 0.000 1.086 210 A CA -0.293 51.747 52.037 0.006 0.000 0.763 210 A CB -0.040 18.963 19.000 0.005 0.000 1.024 210 A HN 0.681 nan 8.150 nan 0.000 0.502 211 V N 3.846 123.763 119.914 0.005 0.000 2.713 211 V HA 0.303 4.423 4.120 0.000 0.000 0.307 211 V C 0.988 177.085 176.094 0.004 0.000 1.052 211 V CA -0.282 62.021 62.300 0.004 0.000 0.967 211 V CB 1.637 33.462 31.823 0.004 0.000 1.019 211 V HN 0.912 nan 8.190 nan 0.000 0.459 212 L N 1.669 122.894 121.223 0.003 0.000 2.672 212 L HA 0.337 4.677 4.340 0.000 0.000 0.236 212 L C 0.297 177.169 176.870 0.003 0.000 1.092 212 L CA 0.667 55.509 54.840 0.003 0.000 0.887 212 L CB 0.939 43.000 42.059 0.003 0.000 1.168 212 L HN 0.745 nan 8.230 nan 0.000 0.502 213 T N -0.065 114.490 114.554 0.003 0.000 3.012 213 T HA 0.590 4.941 4.350 0.000 0.000 0.330 213 T C -0.811 173.890 174.700 0.003 0.000 1.321 213 T CA -0.416 61.686 62.100 0.003 0.000 1.067 213 T CB 2.341 71.210 68.868 0.003 0.000 1.235 213 T HN 0.082 nan 8.240 nan 0.000 0.479 214 E N 1.504 121.705 120.200 0.003 0.000 2.369 214 E HA 0.875 5.225 4.350 0.000 0.000 0.270 214 E C -1.192 175.410 176.600 0.003 0.000 0.909 214 E CA -0.995 55.407 56.400 0.003 0.000 0.775 214 E CB 2.070 31.772 29.700 0.003 0.000 1.270 214 E HN 0.421 nan 8.360 nan 0.000 0.445 215 K N 1.355 121.757 120.400 0.003 0.000 2.578 215 K HA 0.338 4.659 4.320 0.000 0.000 0.263 215 K C -1.862 174.740 176.600 0.003 0.000 0.973 215 K CA -0.524 55.764 56.287 0.003 0.000 0.909 215 K CB 0.832 33.333 32.500 0.003 0.000 1.326 215 K HN 0.587 nan 8.250 nan 0.000 0.440 216 I N 1.565 122.137 120.570 0.003 0.000 2.982 216 I HA 0.601 4.772 4.170 0.000 0.000 0.312 216 I C -0.002 176.117 176.117 0.003 0.000 1.041 216 I CA -0.688 60.613 61.300 0.003 0.000 1.053 216 I CB 1.924 39.926 38.000 0.003 0.000 1.248 216 I HN 0.540 nan 8.210 nan 0.000 0.471 217 T N 2.787 117.343 114.554 0.003 0.000 3.483 217 T HA 0.397 4.747 4.350 0.000 0.000 0.329 217 T C -2.560 172.142 174.700 0.003 0.000 1.014 217 T CA -0.679 61.423 62.100 0.003 0.000 1.056 217 T CB 1.645 70.515 68.868 0.003 0.000 1.090 217 T HN 0.317 nan 8.240 nan 0.000 0.460 218 P HA 0.538 nan 4.420 nan 0.000 0.285 218 P C -0.210 177.092 177.300 0.003 0.000 1.259 218 P CA -0.673 62.428 63.100 0.003 0.000 0.794 218 P CB 0.752 32.454 31.700 0.002 0.000 0.940 219 L N 1.306 122.530 121.223 0.003 0.000 2.970 219 L HA 0.561 4.901 4.340 0.000 0.000 0.214 219 L C 0.745 177.617 176.870 0.003 0.000 1.317 219 L CA -0.750 54.091 54.840 0.003 0.000 1.187 219 L CB 0.289 42.350 42.059 0.003 0.000 2.155 219 L HN 0.336 nan 8.230 nan 0.000 0.554 220 E N 0.000 120.202 120.200 0.003 0.000 2.725 220 E HA 0.000 4.350 4.350 0.000 0.000 0.291 220 E CA 0.000 56.401 56.400 0.003 0.000 0.976 220 E CB 0.000 29.701 29.700 0.002 0.000 0.812 220 E HN 0.000 nan 8.360 nan 0.000 0.440