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 3nbz_1_C DATA FIRST_RESID 8 DATA SEQUENCE QVQFKLVLVG DGGTGKTTFV KRHLTGEFEK KYVATLGVEV HPLVFHTNRG DATA SEQUENCE PIKFNVWDTA GLEKFGGLRD GYYIQAQCAI IMFDVTSRVT YKNVPNWHRD DATA SEQUENCE LVRVCENIPI VLCGNKVDIK DRKVKAKSIV FHRKKNLQYY DISAKSNYNF DATA SEQUENCE EKPFLWLARK LIGDPNLEFV AMP 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.961 176.000 -0.065 0.000 1.003 8 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 8 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 9 V N 2.010 121.862 119.914 -0.104 0.000 3.078 9 V HA 0.710 4.830 4.120 -0.000 0.000 0.311 9 V C -1.102 174.771 176.094 -0.368 0.000 1.138 9 V CA -0.412 61.754 62.300 -0.224 0.000 1.007 9 V CB 2.324 34.001 31.823 -0.244 0.000 1.045 9 V HN 0.936 nan 8.190 nan 0.000 0.432 10 Q N 2.066 121.558 119.800 -0.514 0.000 2.378 10 Q HA 0.839 5.179 4.340 -0.000 0.000 0.276 10 Q C -1.848 173.645 176.000 -0.844 0.000 1.083 10 Q CA -0.659 54.860 55.803 -0.473 0.000 0.856 10 Q CB 2.584 31.209 28.738 -0.188 0.000 1.383 10 Q HN 0.452 nan 8.270 nan 0.000 0.458 11 F N -0.724 119.225 119.950 -0.003 0.000 2.626 11 F HA 0.436 4.962 4.527 -0.000 0.000 0.311 11 F C -0.640 175.274 175.800 0.190 0.000 1.088 11 F CA -1.014 57.036 58.000 0.082 0.000 0.949 11 F CB 2.291 41.345 39.000 0.092 0.000 1.322 11 F HN 0.456 nan 8.300 nan 0.000 0.461 12 K N 2.860 123.478 120.400 0.363 0.000 2.281 12 K HA 0.586 4.906 4.320 -0.000 0.000 0.272 12 K C -1.667 175.094 176.600 0.268 0.000 1.048 12 K CA -0.405 56.049 56.287 0.279 0.000 0.898 12 K CB 0.887 33.435 32.500 0.081 0.000 1.128 12 K HN 0.789 nan 8.250 nan 0.000 0.460 13 L N 5.929 127.361 121.223 0.350 0.000 2.280 13 L HA 0.371 4.711 4.340 -0.000 0.000 0.287 13 L C -1.126 175.887 176.870 0.238 0.000 1.023 13 L CA -0.935 54.063 54.840 0.263 0.000 0.819 13 L CB 1.391 43.613 42.059 0.272 0.000 1.212 13 L HN 0.396 nan 8.230 nan 0.000 0.420 14 V N 6.013 126.008 119.914 0.136 0.000 2.461 14 V HA 0.195 4.315 4.120 -0.000 0.000 0.275 14 V C -0.006 176.154 176.094 0.110 0.000 1.047 14 V CA -0.416 61.982 62.300 0.164 0.000 0.955 14 V CB 1.327 33.192 31.823 0.070 0.000 0.988 14 V HN 0.567 nan 8.190 nan 0.000 0.471 15 L N 8.518 129.838 121.223 0.162 0.000 2.295 15 L HA 0.691 5.030 4.340 -0.000 0.000 0.281 15 L C -0.210 176.669 176.870 0.015 0.000 1.018 15 L CA 0.032 54.915 54.840 0.071 0.000 0.841 15 L CB 1.269 43.401 42.059 0.121 0.000 1.218 15 L HN 0.560 nan 8.230 nan 0.000 0.424 16 V N 2.078 121.926 119.914 -0.110 0.000 3.019 16 V HA 1.145 5.265 4.120 -0.000 0.000 0.317 16 V C 0.125 175.874 176.094 -0.575 0.000 1.094 16 V CA 0.027 62.128 62.300 -0.332 0.000 1.000 16 V CB 1.223 32.870 31.823 -0.293 0.000 1.060 16 V HN 1.042 nan 8.190 nan 0.000 0.443 17 G N 0.546 108.644 108.800 -1.169 0.000 2.321 17 G HA2 0.376 4.336 3.960 -0.000 0.000 0.298 17 G HA3 0.376 4.336 3.960 -0.000 0.000 0.298 17 G C -1.799 172.654 174.900 -0.745 0.000 1.385 17 G CA -0.616 43.918 45.100 -0.944 0.000 0.856 17 G HN 0.824 nan 8.290 nan 0.000 0.584 18 D N -0.598 119.780 120.400 -0.037 0.000 2.393 18 D HA 0.506 5.146 4.640 -0.000 0.000 0.246 18 D C 1.206 177.597 176.300 0.151 0.000 1.275 18 D CA 0.970 55.148 54.000 0.296 0.000 0.979 18 D CB 0.598 41.597 40.800 0.332 0.000 1.101 18 D HN 0.661 nan 8.370 nan 0.000 0.505 19 G N -1.895 107.030 108.800 0.208 0.000 2.442 19 G HA2 0.424 4.384 3.960 -0.000 0.000 0.249 19 G HA3 0.424 4.384 3.960 -0.000 0.000 0.249 19 G C 0.919 175.807 174.900 -0.020 0.000 1.263 19 G CA 0.068 45.277 45.100 0.181 0.000 0.846 19 G HN 0.703 nan 8.290 nan 0.000 0.555 20 G N 1.118 109.755 108.800 -0.271 0.000 2.179 20 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 20 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 20 G C 1.434 176.202 174.900 -0.220 0.000 0.977 20 G CA 1.186 45.944 45.100 -0.570 0.000 0.641 20 G HN 0.938 nan 8.290 nan 0.000 0.533 21 T N -0.174 114.327 114.554 -0.088 0.000 2.699 21 T HA 0.215 4.565 4.350 -0.000 0.000 0.268 21 T C 2.291 176.969 174.700 -0.036 0.000 1.036 21 T CA 3.210 65.287 62.100 -0.037 0.000 1.147 21 T CB -0.397 68.458 68.868 -0.022 0.000 0.862 21 T HN 2.114 nan 8.240 nan 0.000 0.446 22 G N 0.041 108.835 108.800 -0.010 0.000 2.198 22 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.156 22 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.156 22 G C 0.819 175.797 174.900 0.131 0.000 1.012 22 G CA 0.425 45.563 45.100 0.063 0.000 0.692 22 G HN 0.415 nan 8.290 nan 0.000 0.492 23 K N 0.009 120.459 120.400 0.084 0.000 2.015 23 K HA -0.157 4.163 4.320 -0.000 0.000 0.216 23 K C 2.533 179.255 176.600 0.204 0.000 1.052 23 K CA 2.257 58.621 56.287 0.129 0.000 0.937 23 K CB -0.434 32.106 32.500 0.066 0.000 0.719 23 K HN 0.319 nan 8.250 nan 0.000 0.446 24 T N 0.588 115.227 114.554 0.141 0.000 2.708 24 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 24 T C 1.957 176.716 174.700 0.097 0.000 1.037 24 T CA 1.840 63.998 62.100 0.097 0.000 1.146 24 T CB -0.403 68.512 68.868 0.079 0.000 0.865 24 T HN 0.306 nan 8.240 nan 0.000 0.435 25 T N 1.863 116.492 114.554 0.124 0.000 2.803 25 T HA -0.094 4.256 4.350 -0.000 0.000 0.269 25 T C 1.515 176.369 174.700 0.257 0.000 1.052 25 T CA 1.011 63.190 62.100 0.132 0.000 1.136 25 T CB -0.478 68.465 68.868 0.125 0.000 0.864 25 T HN 0.350 nan 8.240 nan 0.000 0.467 26 F N 2.262 122.313 119.950 0.167 0.000 2.084 26 F HA -0.108 4.419 4.527 -0.000 0.000 0.296 26 F C 2.415 178.393 175.800 0.298 0.000 1.111 26 F CA 1.261 59.416 58.000 0.258 0.000 1.224 26 F CB -0.729 38.394 39.000 0.205 0.000 0.991 26 F HN 0.051 nan 8.300 nan 0.000 0.471 27 V N 0.768 120.756 119.914 0.123 0.000 2.515 27 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 27 V C 2.209 178.260 176.094 -0.072 0.000 1.058 27 V CA 2.139 64.425 62.300 -0.023 0.000 1.064 27 V CB -1.086 30.736 31.823 -0.000 0.000 0.675 27 V HN 0.550 nan 8.190 nan 0.000 0.461 28 K N -0.622 119.741 120.400 -0.062 0.000 2.228 28 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 28 K C 2.351 178.947 176.600 -0.006 0.000 1.051 28 K CA 0.481 56.726 56.287 -0.071 0.000 0.960 28 K CB -0.415 32.036 32.500 -0.082 0.000 0.743 28 K HN 0.261 nan 8.250 nan 0.000 0.458 29 R N 1.042 121.575 120.500 0.054 0.000 2.091 29 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 29 R C 1.785 178.143 176.300 0.097 0.000 1.136 29 R CA 1.910 58.059 56.100 0.081 0.000 0.959 29 R CB -0.711 29.686 30.300 0.162 0.000 0.856 29 R HN 0.519 nan 8.270 nan 0.000 0.437 30 H N -0.288 118.820 119.070 0.062 0.000 2.423 30 H HA -0.094 4.462 4.556 -0.000 0.000 0.297 30 H C 1.191 176.417 175.328 -0.170 0.000 1.075 30 H CA 1.551 57.537 56.048 -0.103 0.000 1.342 30 H CB 0.174 29.662 29.762 -0.458 0.000 1.395 30 H HN 0.100 nan 8.280 nan 0.000 0.530 31 L N -1.763 119.439 121.223 -0.036 0.000 2.818 31 L HA 0.370 4.710 4.340 -0.000 0.000 0.243 31 L C 1.076 177.913 176.870 -0.055 0.000 1.185 31 L CA 0.555 55.348 54.840 -0.079 0.000 0.988 31 L CB 0.021 42.031 42.059 -0.082 0.000 1.292 31 L HN 0.167 nan 8.230 nan 0.000 0.519 32 T N -6.408 108.122 114.554 -0.039 0.000 3.200 32 T HA 0.348 4.698 4.350 -0.000 0.000 0.259 32 T C 1.399 176.078 174.700 -0.035 0.000 0.855 32 T CA 0.615 62.694 62.100 -0.034 0.000 0.865 32 T CB -0.115 68.736 68.868 -0.028 0.000 1.270 32 T HN 0.665 nan 8.240 nan 0.000 0.563 33 G N 2.396 111.173 108.800 -0.038 0.000 2.155 33 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 33 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 33 G C -0.136 174.733 174.900 -0.052 0.000 0.983 33 G CA 0.701 45.758 45.100 -0.072 0.000 0.676 33 G HN 1.174 nan 8.290 nan 0.000 0.528 34 E N -0.932 119.261 120.200 -0.012 0.000 2.227 34 E HA 0.728 5.078 4.350 -0.000 0.000 0.268 34 E C -0.963 175.698 176.600 0.102 0.000 0.990 34 E CA -1.327 55.090 56.400 0.028 0.000 0.856 34 E CB 1.433 31.137 29.700 0.008 0.000 1.159 34 E HN 0.456 nan 8.360 nan 0.000 0.401 35 F N 1.675 121.597 119.950 -0.047 0.000 2.460 35 F HA 0.310 4.837 4.527 -0.000 0.000 0.341 35 F C -0.758 175.037 175.800 -0.007 0.000 1.130 35 F CA -0.953 57.030 58.000 -0.029 0.000 0.962 35 F CB 1.648 40.623 39.000 -0.041 0.000 1.171 35 F HN 0.402 nan 8.300 nan 0.000 0.436 36 E N 6.045 125.870 120.200 -0.626 0.000 2.105 36 E HA 0.133 4.483 4.350 -0.000 0.000 0.285 36 E C 0.394 176.504 176.600 -0.817 0.000 1.055 36 E CA 0.003 56.086 56.400 -0.528 0.000 0.843 36 E CB 1.302 30.846 29.700 -0.261 0.000 1.067 36 E HN 0.778 nan 8.360 nan 0.000 0.398 37 K N 2.168 122.238 120.400 -0.550 0.000 2.366 37 K HA -0.020 4.300 4.320 -0.000 0.000 0.198 37 K C 0.438 176.952 176.600 -0.144 0.000 1.044 37 K CA 0.524 56.606 56.287 -0.341 0.000 0.973 37 K CB 0.261 32.698 32.500 -0.104 0.000 0.767 37 K HN 0.059 nan 8.250 nan 0.000 0.475 38 K N 0.690 121.023 120.400 -0.112 0.000 2.237 38 K HA 0.034 4.354 4.320 -0.000 0.000 0.270 38 K C -0.842 175.803 176.600 0.075 0.000 1.015 38 K CA -0.299 55.980 56.287 -0.013 0.000 0.949 38 K CB 0.413 32.896 32.500 -0.028 0.000 0.976 38 K HN -0.121 nan 8.250 nan 0.000 0.472 39 Y N 3.557 123.838 120.300 -0.032 0.000 2.717 39 Y HA 0.355 4.905 4.550 -0.000 0.000 0.329 39 Y C -1.252 174.649 175.900 0.001 0.000 1.017 39 Y CA -1.384 56.712 58.100 -0.008 0.000 1.275 39 Y CB 0.556 39.028 38.460 0.020 0.000 1.109 39 Y HN 0.195 nan 8.280 nan 0.000 0.511 40 V N 6.580 126.449 119.914 -0.075 0.000 2.313 40 V HA 0.808 4.928 4.120 -0.000 0.000 0.278 40 V C -0.062 175.917 176.094 -0.191 0.000 1.017 40 V CA -0.427 61.740 62.300 -0.223 0.000 0.823 40 V CB 0.093 31.842 31.823 -0.123 0.000 1.010 40 V HN 0.947 nan 8.190 nan 0.000 0.443 41 A N 5.134 127.743 122.820 -0.353 0.000 2.540 41 A HA 0.440 4.760 4.320 -0.000 0.000 0.239 41 A C 0.756 178.281 177.584 -0.099 0.000 1.061 41 A CA 0.394 52.367 52.037 -0.107 0.000 0.758 41 A CB -0.178 18.808 19.000 -0.024 0.000 0.991 41 A HN 0.949 nan 8.150 nan 0.000 0.502 42 T N 2.204 116.775 114.554 0.029 0.000 2.930 42 T HA 0.349 4.699 4.350 -0.000 0.000 0.306 42 T C -0.061 174.610 174.700 -0.049 0.000 1.045 42 T CA 0.479 62.580 62.100 0.001 0.000 1.134 42 T CB 0.060 68.975 68.868 0.078 0.000 0.961 42 T HN 0.384 nan 8.240 nan 0.000 0.545 43 L N 3.345 124.510 121.223 -0.097 0.000 2.276 43 L HA 0.512 4.852 4.340 -0.000 0.000 0.286 43 L C 1.234 178.133 176.870 0.049 0.000 1.024 43 L CA 0.343 55.140 54.840 -0.072 0.000 0.826 43 L CB 0.788 42.733 42.059 -0.190 0.000 1.211 43 L HN 0.973 nan 8.230 nan 0.000 0.422 44 G N 2.807 111.715 108.800 0.179 0.000 3.181 44 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.322 44 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.322 44 G C -0.134 174.818 174.900 0.087 0.000 1.246 44 G CA 0.337 45.589 45.100 0.255 0.000 0.989 44 G HN 0.746 nan 8.290 nan 0.000 0.607 45 V N 0.504 120.316 119.914 -0.169 0.000 3.178 45 V HA 0.725 4.845 4.120 -0.000 0.000 0.302 45 V C -1.789 174.123 176.094 -0.304 0.000 1.262 45 V CA -0.048 62.070 62.300 -0.304 0.000 1.030 45 V CB 2.112 33.502 31.823 -0.722 0.000 1.074 45 V HN 0.897 nan 8.190 nan 0.000 0.438 46 E N 2.741 122.781 120.200 -0.266 0.000 2.302 46 E HA 0.460 4.810 4.350 -0.000 0.000 0.263 46 E C -1.450 174.833 176.600 -0.529 0.000 0.897 46 E CA -0.540 55.646 56.400 -0.356 0.000 0.809 46 E CB 2.312 31.930 29.700 -0.135 0.000 1.270 46 E HN 0.486 nan 8.360 nan 0.000 0.410 47 V N 4.426 123.917 119.914 -0.705 0.000 2.427 47 V HA 0.112 4.232 4.120 -0.000 0.000 0.268 47 V C -0.104 175.654 176.094 -0.560 0.000 1.046 47 V CA -0.126 61.791 62.300 -0.639 0.000 0.970 47 V CB -0.028 31.351 31.823 -0.741 0.000 1.001 47 V HN 0.640 nan 8.190 nan 0.000 0.476 48 H N 6.269 125.292 119.070 -0.078 0.000 2.505 48 H HA 0.368 4.924 4.556 -0.000 0.000 0.338 48 H C -2.529 172.813 175.328 0.024 0.000 1.057 48 H CA -2.053 53.979 56.048 -0.027 0.000 1.202 48 H CB 2.335 32.091 29.762 -0.010 0.000 1.466 48 H HN 0.413 nan 8.280 nan 0.000 0.499 49 P HA 0.215 nan 4.420 nan 0.000 0.287 49 P C -0.425 176.893 177.300 0.030 0.000 1.294 49 P CA -0.265 62.880 63.100 0.073 0.000 0.776 49 P CB 1.198 32.909 31.700 0.019 0.000 0.889 50 L N 4.019 125.269 121.223 0.046 0.000 2.346 50 L HA 0.548 4.888 4.340 -0.000 0.000 0.276 50 L C 0.117 176.868 176.870 -0.198 0.000 1.006 50 L CA -1.205 53.550 54.840 -0.142 0.000 0.817 50 L CB 2.344 44.295 42.059 -0.180 0.000 1.272 50 L HN 0.189 nan 8.230 nan 0.000 0.421 51 V N -0.462 119.169 119.914 -0.471 0.000 2.487 51 V HA 0.592 4.712 4.120 -0.000 0.000 0.298 51 V C -0.827 174.779 176.094 -0.814 0.000 1.028 51 V CA -0.654 61.363 62.300 -0.471 0.000 0.860 51 V CB 1.343 32.942 31.823 -0.374 0.000 0.991 51 V HN 0.416 nan 8.190 nan 0.000 0.427 52 F N 2.724 122.417 119.950 -0.430 0.000 2.495 52 F HA 0.602 5.128 4.527 -0.000 0.000 0.327 52 F C 0.437 175.930 175.800 -0.511 0.000 1.103 52 F CA -0.556 57.091 58.000 -0.588 0.000 0.949 52 F CB 1.771 40.226 39.000 -0.909 0.000 1.142 52 F HN 0.528 nan 8.300 nan 0.000 0.457 53 H N 1.520 120.556 119.070 -0.058 0.000 2.597 53 H HA 0.316 4.872 4.556 0.000 0.000 0.303 53 H C 0.151 175.569 175.328 0.150 0.000 1.057 53 H CA -0.234 55.836 56.048 0.037 0.000 1.261 53 H CB 1.417 31.184 29.762 0.008 0.000 1.397 53 H HN 0.720 nan 8.280 nan 0.000 0.461 54 T N -0.753 113.985 114.554 0.306 0.000 2.937 54 T HA 0.118 4.468 4.350 -0.000 0.000 0.283 54 T C 1.197 176.022 174.700 0.208 0.000 1.012 54 T CA -0.981 61.317 62.100 0.329 0.000 0.997 54 T CB 0.984 70.046 68.868 0.324 0.000 1.136 54 T HN 0.691 nan 8.240 nan 0.000 0.551 55 N N -0.679 118.118 118.700 0.162 0.000 2.521 55 N HA 0.014 4.754 4.740 -0.000 0.000 0.188 55 N C 0.981 176.543 175.510 0.086 0.000 1.146 55 N CA -0.348 52.765 53.050 0.106 0.000 0.893 55 N CB 0.011 38.546 38.487 0.081 0.000 0.975 55 N HN 0.410 nan 8.380 nan 0.000 0.451 56 R N 0.694 121.253 120.500 0.098 0.000 2.748 56 R HA 0.256 4.596 4.340 -0.000 0.000 0.395 56 R C -0.107 176.245 176.300 0.086 0.000 1.128 56 R CA -0.041 56.106 56.100 0.077 0.000 1.042 56 R CB 1.013 31.351 30.300 0.064 0.000 1.392 56 R HN 0.306 nan 8.270 nan 0.000 0.582 57 G N 1.601 110.461 108.800 0.101 0.000 2.707 57 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.686 57 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.686 57 G C -2.871 172.110 174.900 0.135 0.000 1.315 57 G CA -1.307 43.856 45.100 0.106 0.000 0.832 57 G HN -0.007 nan 8.290 nan 0.000 0.573 58 P HA 0.556 nan 4.420 nan 0.000 0.272 58 P C 0.024 177.325 177.300 0.002 0.000 1.230 58 P CA -0.340 62.797 63.100 0.062 0.000 0.788 58 P CB 0.812 32.547 31.700 0.058 0.000 0.949 59 I N 0.305 120.841 120.570 -0.055 0.000 2.607 59 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 59 I C -1.097 174.946 176.117 -0.124 0.000 1.129 59 I CA -0.986 60.282 61.300 -0.055 0.000 1.042 59 I CB 1.707 39.712 38.000 0.008 0.000 1.242 59 I HN 0.126 nan 8.210 nan 0.000 0.421 60 K N 7.128 127.437 120.400 -0.152 0.000 2.307 60 K HA 0.467 4.787 4.320 -0.000 0.000 0.263 60 K C -1.808 174.748 176.600 -0.073 0.000 0.973 60 K CA -0.492 55.737 56.287 -0.097 0.000 0.846 60 K CB 1.023 33.481 32.500 -0.069 0.000 1.100 60 K HN 0.426 nan 8.250 nan 0.000 0.438 61 F N 2.269 122.367 119.950 0.247 0.000 2.404 61 F HA 0.291 4.818 4.527 -0.000 0.000 0.339 61 F C 0.637 176.584 175.800 0.244 0.000 1.105 61 F CA -0.746 57.446 58.000 0.319 0.000 1.087 61 F CB 1.118 40.379 39.000 0.435 0.000 1.143 61 F HN 0.409 nan 8.300 nan 0.000 0.491 62 N N 2.628 121.610 118.700 0.469 0.000 2.801 62 N HA 0.168 4.908 4.740 -0.000 0.000 0.235 62 N C -0.871 174.933 175.510 0.490 0.000 1.069 62 N CA -0.185 53.101 53.050 0.393 0.000 0.946 62 N CB 1.061 39.774 38.487 0.376 0.000 1.212 62 N HN 0.219 nan 8.380 nan 0.000 0.509 63 V N 2.023 122.183 119.914 0.410 0.000 2.458 63 V HA -0.091 4.029 4.120 -0.000 0.000 0.287 63 V C 0.112 176.428 176.094 0.369 0.000 1.009 63 V CA 0.011 62.549 62.300 0.397 0.000 1.091 63 V CB -0.170 31.857 31.823 0.341 0.000 0.960 63 V HN 0.511 nan 8.190 nan 0.000 0.476 64 W N 3.917 125.312 121.300 0.158 0.000 1.978 64 W HA 0.299 4.959 4.660 -0.000 0.000 0.373 64 W C 0.566 177.150 176.519 0.108 0.000 0.813 64 W CA -1.125 56.282 57.345 0.102 0.000 1.571 64 W CB 0.214 29.741 29.460 0.112 0.000 1.746 64 W HN 0.568 nan 8.180 nan 0.000 0.302 65 D N 2.425 122.967 120.400 0.236 0.000 2.429 65 D HA -0.022 4.618 4.640 -0.000 0.000 0.253 65 D C 0.794 177.178 176.300 0.140 0.000 1.294 65 D CA 0.321 54.440 54.000 0.198 0.000 1.063 65 D CB 0.250 41.183 40.800 0.221 0.000 1.096 65 D HN 0.215 nan 8.370 nan 0.000 0.516 66 T N 0.152 114.815 114.554 0.181 0.000 2.754 66 T HA 0.598 4.947 4.350 -0.000 0.000 0.286 66 T C 0.324 175.123 174.700 0.165 0.000 0.997 66 T CA -0.890 61.330 62.100 0.200 0.000 0.982 66 T CB 1.336 70.428 68.868 0.373 0.000 1.027 66 T HN 0.314 nan 8.240 nan 0.000 0.529 67 A N 0.216 123.172 122.820 0.226 0.000 2.290 67 A HA 0.665 4.985 4.320 -0.000 0.000 0.310 67 A C 1.387 179.125 177.584 0.256 0.000 1.202 67 A CA -0.371 51.807 52.037 0.234 0.000 0.837 67 A CB 0.555 19.728 19.000 0.287 0.000 1.139 67 A HN 1.115 nan 8.150 nan 0.000 0.509 68 G N 1.605 110.538 108.800 0.222 0.000 2.464 68 G HA2 0.147 4.107 3.960 -0.000 0.000 0.217 68 G HA3 0.147 4.107 3.960 -0.000 0.000 0.217 68 G C 0.608 175.757 174.900 0.416 0.000 1.138 68 G CA 0.015 45.287 45.100 0.287 0.000 0.793 68 G HN 0.593 nan 8.290 nan 0.000 0.539 69 L N 1.158 122.594 121.223 0.356 0.000 2.410 69 L HA 0.127 4.466 4.340 -0.000 0.000 0.273 69 L C 1.686 178.667 176.870 0.185 0.000 1.152 69 L CA -0.445 54.556 54.840 0.269 0.000 0.855 69 L CB 1.256 43.486 42.059 0.285 0.000 1.129 69 L HN 0.172 nan 8.230 nan 0.000 0.463 70 E N 3.150 123.405 120.200 0.093 0.000 2.085 70 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 70 E C 1.687 178.274 176.600 -0.022 0.000 0.994 70 E CA 1.688 58.116 56.400 0.047 0.000 0.801 70 E CB 0.260 29.961 29.700 0.001 0.000 0.743 70 E HN 0.641 nan 8.360 nan 0.000 0.453 71 K N -1.044 119.244 120.400 -0.186 0.000 2.365 71 K HA -0.055 4.265 4.320 -0.000 0.000 0.199 71 K C 1.128 177.605 176.600 -0.205 0.000 1.045 71 K CA 0.796 56.907 56.287 -0.293 0.000 0.962 71 K CB -0.046 32.152 32.500 -0.504 0.000 0.759 71 K HN -0.005 nan 8.250 nan 0.000 0.469 72 F N 1.106 121.117 119.950 0.101 0.000 2.639 72 F HA 0.373 4.900 4.527 -0.000 0.000 0.302 72 F C 1.946 177.833 175.800 0.146 0.000 1.097 72 F CA -1.052 57.012 58.000 0.107 0.000 1.294 72 F CB 0.146 39.207 39.000 0.101 0.000 1.027 72 F HN 0.087 nan 8.300 nan 0.000 0.550 73 G N 0.484 109.450 108.800 0.277 0.000 2.440 73 G HA2 0.140 4.100 3.960 -0.000 0.000 0.218 73 G HA3 0.140 4.100 3.960 -0.000 0.000 0.218 73 G C 1.520 176.571 174.900 0.251 0.000 1.154 73 G CA 0.945 46.202 45.100 0.262 0.000 0.767 73 G HN 0.673 nan 8.290 nan 0.000 0.552 74 G N -0.311 108.604 108.800 0.190 0.000 2.531 74 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.274 74 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.274 74 G C -0.103 174.771 174.900 -0.044 0.000 1.159 74 G CA 0.177 45.374 45.100 0.162 0.000 0.969 74 G HN 0.869 nan 8.290 nan 0.000 0.554 75 L N 2.050 123.093 121.223 -0.301 0.000 2.475 75 L HA 0.544 4.884 4.340 -0.000 0.000 0.253 75 L C 1.653 177.826 176.870 -1.161 0.000 1.137 75 L CA 0.015 54.494 54.840 -0.601 0.000 1.058 75 L CB 0.491 42.289 42.059 -0.436 0.000 1.382 75 L HN 0.571 nan 8.230 nan 0.000 0.416 76 R N 0.482 120.602 120.500 -0.634 0.000 2.107 76 R HA -0.109 4.230 4.340 -0.000 0.000 0.223 76 R C 1.451 177.202 176.300 -0.915 0.000 1.138 76 R CA 1.758 57.525 56.100 -0.555 0.000 0.900 76 R CB -0.544 29.654 30.300 -0.170 0.000 0.814 76 R HN 0.563 nan 8.270 nan 0.000 0.437 77 D N 0.368 120.336 120.400 -0.720 0.000 2.221 77 D HA -0.138 4.502 4.640 -0.000 0.000 0.204 77 D C 1.953 177.971 176.300 -0.469 0.000 0.982 77 D CA 1.426 55.001 54.000 -0.709 0.000 0.857 77 D CB -0.711 39.987 40.800 -0.170 0.000 0.934 77 D HN 0.486 nan 8.370 nan 0.000 0.475 78 G N 0.517 109.068 108.800 -0.416 0.000 2.469 78 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.219 78 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.219 78 G C 1.288 176.104 174.900 -0.140 0.000 1.150 78 G CA 0.757 45.702 45.100 -0.258 0.000 0.763 78 G HN 0.232 nan 8.290 nan 0.000 0.561 79 Y N -0.019 120.205 120.300 -0.126 0.000 2.242 79 Y HA -0.002 4.548 4.550 -0.000 0.000 0.291 79 Y C 2.668 178.437 175.900 -0.218 0.000 1.137 79 Y CA 0.011 58.095 58.100 -0.027 0.000 1.181 79 Y CB -1.026 37.603 38.460 0.280 0.000 0.989 79 Y HN 0.240 nan 8.280 nan 0.000 0.527 80 Y N 0.093 120.408 120.300 0.025 0.000 2.315 80 Y HA -0.116 4.434 4.550 -0.000 0.000 0.288 80 Y C 1.256 177.073 175.900 -0.137 0.000 1.154 80 Y CA -0.520 57.544 58.100 -0.061 0.000 1.229 80 Y CB -1.469 36.999 38.460 0.013 0.000 0.980 80 Y HN -0.032 nan 8.280 nan 0.000 0.540 81 I N 1.822 122.404 120.570 0.020 0.000 2.826 81 I HA -0.255 3.915 4.170 -0.000 0.000 0.295 81 I C 0.826 176.902 176.117 -0.068 0.000 1.213 81 I CA 0.840 62.133 61.300 -0.013 0.000 1.436 81 I CB -0.043 37.949 38.000 -0.014 0.000 1.348 81 I HN 0.357 nan 8.210 nan 0.000 0.570 82 Q N 1.858 121.641 119.800 -0.028 0.000 2.493 82 Q HA -0.200 4.140 4.340 -0.000 0.000 0.260 82 Q C -0.001 175.976 176.000 -0.038 0.000 0.905 82 Q CA 0.600 56.388 55.803 -0.025 0.000 1.140 82 Q CB -1.241 27.483 28.738 -0.023 0.000 1.435 82 Q HN 0.854 nan 8.270 nan 0.000 0.581 83 A N 0.269 123.062 122.820 -0.045 0.000 2.332 83 A HA 0.360 4.680 4.320 -0.000 0.000 0.258 83 A C 0.729 178.337 177.584 0.040 0.000 1.087 83 A CA 0.250 52.270 52.037 -0.028 0.000 0.802 83 A CB 0.513 19.491 19.000 -0.038 0.000 1.042 83 A HN 0.373 nan 8.150 nan 0.000 0.489 84 Q N -1.144 118.709 119.800 0.090 0.000 2.140 84 Q HA 0.270 4.610 4.340 -0.000 0.000 0.227 84 Q C -0.615 175.430 176.000 0.075 0.000 0.798 84 Q CA 0.296 56.165 55.803 0.111 0.000 0.987 84 Q CB 0.873 29.749 28.738 0.230 0.000 1.161 84 Q HN 0.962 nan 8.270 nan 0.000 0.480 85 C N -2.514 116.835 119.300 0.082 0.000 3.275 85 C HA 0.936 5.396 4.460 -0.000 0.000 0.345 85 C C -1.206 173.814 174.990 0.050 0.000 1.257 85 C CA -1.174 57.883 59.018 0.066 0.000 1.203 85 C CB 0.836 28.619 27.740 0.071 0.000 1.492 85 C HN 0.198 nan 8.230 nan 0.000 0.484 86 A N 1.196 124.035 122.820 0.032 0.000 2.527 86 A HA 0.949 5.269 4.320 -0.000 0.000 0.293 86 A C -1.248 176.313 177.584 -0.038 0.000 1.117 86 A CA -0.689 51.344 52.037 -0.005 0.000 0.723 86 A CB 1.228 20.213 19.000 -0.025 0.000 1.313 86 A HN 1.191 nan 8.150 nan 0.000 0.411 87 I N 2.188 122.716 120.570 -0.070 0.000 2.563 87 I HA 0.251 4.421 4.170 -0.000 0.000 0.276 87 I C -0.923 175.137 176.117 -0.095 0.000 1.074 87 I CA -0.012 61.216 61.300 -0.120 0.000 1.124 87 I CB 0.967 38.841 38.000 -0.210 0.000 1.225 87 I HN 0.481 nan 8.210 nan 0.000 0.482 88 I N 5.705 126.251 120.570 -0.040 0.000 2.416 88 I HA 0.287 4.457 4.170 -0.000 0.000 0.288 88 I C 0.091 176.217 176.117 0.015 0.000 1.051 88 I CA 0.331 61.622 61.300 -0.015 0.000 1.375 88 I CB 1.080 39.131 38.000 0.085 0.000 1.407 88 I HN 0.530 nan 8.210 nan 0.000 0.516 89 M N 7.510 127.094 119.600 -0.027 0.000 2.602 89 M HA 0.609 5.089 4.480 -0.000 0.000 0.312 89 M C -1.282 175.119 176.300 0.168 0.000 1.181 89 M CA -0.578 54.715 55.300 -0.012 0.000 0.910 89 M CB 2.269 34.773 32.600 -0.161 0.000 1.723 89 M HN 0.530 nan 8.290 nan 0.000 0.459 90 F N -0.494 119.455 119.950 -0.001 0.000 2.692 90 F HA 0.683 5.210 4.527 -0.000 0.000 0.320 90 F C -1.419 174.409 175.800 0.046 0.000 1.123 90 F CA -1.157 56.875 58.000 0.052 0.000 0.961 90 F CB 0.971 40.055 39.000 0.141 0.000 1.383 90 F HN 0.386 nan 8.300 nan 0.000 0.483 91 D N 1.219 121.715 120.400 0.159 0.000 2.441 91 D HA 0.255 4.895 4.640 -0.000 0.000 0.231 91 D C 0.766 177.129 176.300 0.104 0.000 1.073 91 D CA -0.587 53.435 54.000 0.036 0.000 0.850 91 D CB 1.772 42.602 40.800 0.051 0.000 1.062 91 D HN 0.709 nan 8.370 nan 0.000 0.524 92 V N 2.207 122.124 119.914 0.005 0.000 3.330 92 V HA -0.069 4.051 4.120 -0.000 0.000 0.273 92 V C 1.230 177.362 176.094 0.063 0.000 1.179 92 V CA 1.911 64.256 62.300 0.075 0.000 1.174 92 V CB -1.456 30.375 31.823 0.013 0.000 0.794 92 V HN 0.654 nan 8.190 nan 0.000 0.527 93 T N -3.469 111.116 114.554 0.052 0.000 3.069 93 T HA 0.298 4.648 4.350 -0.000 0.000 0.252 93 T C 0.712 175.448 174.700 0.059 0.000 1.053 93 T CA 0.555 62.681 62.100 0.042 0.000 0.964 93 T CB 0.075 68.958 68.868 0.025 0.000 1.005 93 T HN 0.565 nan 8.240 nan 0.000 0.532 94 S N 0.354 116.110 115.700 0.093 0.000 2.620 94 S HA 0.395 4.865 4.470 -0.000 0.000 0.244 94 S C 0.937 175.621 174.600 0.140 0.000 1.192 94 S CA -0.877 57.383 58.200 0.100 0.000 1.148 94 S CB 0.695 63.951 63.200 0.093 0.000 1.106 94 S HN 0.339 nan 8.310 nan 0.000 0.474 95 R N 1.978 122.546 120.500 0.113 0.000 2.103 95 R HA -0.112 4.228 4.340 -0.000 0.000 0.242 95 R C 1.907 178.289 176.300 0.137 0.000 1.142 95 R CA 2.014 58.190 56.100 0.128 0.000 0.960 95 R CB -0.721 29.630 30.300 0.085 0.000 0.858 95 R HN 0.607 nan 8.270 nan 0.000 0.439 96 V N 1.002 120.976 119.914 0.100 0.000 2.380 96 V HA -0.290 3.830 4.120 -0.000 0.000 0.251 96 V C 2.647 178.798 176.094 0.095 0.000 1.063 96 V CA 2.321 64.667 62.300 0.077 0.000 1.055 96 V CB -1.401 30.462 31.823 0.066 0.000 0.657 96 V HN 0.571 nan 8.190 nan 0.000 0.455 97 T N -1.923 112.724 114.554 0.156 0.000 2.867 97 T HA -0.269 4.081 4.350 -0.000 0.000 0.268 97 T C 1.854 176.663 174.700 0.182 0.000 1.057 97 T CA 1.805 64.033 62.100 0.213 0.000 1.136 97 T CB -0.581 68.450 68.868 0.271 0.000 0.874 97 T HN 0.537 nan 8.240 nan 0.000 0.466 98 Y N 2.109 122.396 120.300 -0.022 0.000 2.337 98 Y HA 0.252 4.802 4.550 -0.000 0.000 0.293 98 Y C 2.171 177.902 175.900 -0.281 0.000 1.123 98 Y CA 0.788 58.665 58.100 -0.372 0.000 1.201 98 Y CB -0.108 38.083 38.460 -0.448 0.000 1.011 98 Y HN 0.111 nan 8.280 nan 0.000 0.545 99 K N 0.006 120.291 120.400 -0.192 0.000 2.439 99 K HA -0.067 4.253 4.320 -0.000 0.000 0.197 99 K C 1.028 177.466 176.600 -0.271 0.000 1.041 99 K CA 1.245 57.385 56.287 -0.246 0.000 0.970 99 K CB -0.186 32.269 32.500 -0.074 0.000 0.773 99 K HN 0.532 nan 8.250 nan 0.000 0.479 100 N N -0.190 118.382 118.700 -0.213 0.000 2.282 100 N HA -0.011 4.729 4.740 -0.000 0.000 0.185 100 N C 1.354 176.735 175.510 -0.215 0.000 1.099 100 N CA -0.172 52.758 53.050 -0.200 0.000 0.878 100 N CB 0.571 38.993 38.487 -0.108 0.000 0.993 100 N HN -0.155 nan 8.380 nan 0.000 0.481 101 V N 2.375 122.143 119.914 -0.244 0.000 2.313 101 V HA -0.231 3.889 4.120 -0.000 0.000 0.253 101 V C -0.846 174.970 176.094 -0.462 0.000 1.070 101 V CA 2.064 64.198 62.300 -0.276 0.000 1.057 101 V CB -1.316 30.124 31.823 -0.639 0.000 0.653 101 V HN 0.246 nan 8.190 nan 0.000 0.450 102 P HA -0.094 nan 4.420 nan 0.000 0.218 102 P C 1.248 178.480 177.300 -0.115 0.000 1.148 102 P CA 1.345 64.158 63.100 -0.478 0.000 0.822 102 P CB -0.150 31.375 31.700 -0.292 0.000 0.784 103 N N -1.447 117.127 118.700 -0.210 0.000 2.106 103 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 103 N C 1.692 177.096 175.510 -0.177 0.000 1.029 103 N CA 1.153 54.062 53.050 -0.234 0.000 0.848 103 N CB -1.037 37.206 38.487 -0.407 0.000 1.007 103 N HN 0.326 nan 8.380 nan 0.000 0.423 104 W N 0.845 122.133 121.300 -0.020 0.000 2.335 104 W HA -0.164 4.496 4.660 0.000 0.000 0.311 104 W C 2.555 179.084 176.519 0.017 0.000 1.213 104 W CA 1.242 58.596 57.345 0.016 0.000 1.274 104 W CB -0.714 28.750 29.460 0.006 0.000 1.148 104 W HN 0.338 nan 8.180 nan 0.000 0.498 105 H N 0.429 119.594 119.070 0.160 0.000 2.387 105 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 105 H C 2.398 177.801 175.328 0.124 0.000 1.090 105 H CA 2.179 58.317 56.048 0.150 0.000 1.332 105 H CB -0.179 29.743 29.762 0.267 0.000 1.386 105 H HN -0.041 nan 8.280 nan 0.000 0.516 106 R N 0.361 120.917 120.500 0.093 0.000 2.070 106 R HA -0.148 4.192 4.340 -0.000 0.000 0.233 106 R C 1.380 177.676 176.300 -0.006 0.000 1.137 106 R CA 2.069 58.182 56.100 0.021 0.000 0.945 106 R CB -0.286 30.044 30.300 0.050 0.000 0.845 106 R HN 0.401 nan 8.270 nan 0.000 0.430 107 D N 0.691 121.126 120.400 0.058 0.000 2.182 107 D HA -0.166 4.474 4.640 -0.000 0.000 0.201 107 D C 1.802 178.200 176.300 0.164 0.000 0.986 107 D CA 0.844 54.934 54.000 0.151 0.000 0.847 107 D CB -0.097 40.874 40.800 0.284 0.000 0.942 107 D HN 0.213 nan 8.370 nan 0.000 0.467 108 L N 0.541 121.755 121.223 -0.016 0.000 2.095 108 L HA -0.069 4.271 4.340 -0.000 0.000 0.204 108 L C 2.204 178.996 176.870 -0.130 0.000 1.080 108 L CA 1.077 55.794 54.840 -0.204 0.000 0.759 108 L CB -0.353 41.517 42.059 -0.315 0.000 0.914 108 L HN 0.026 nan 8.230 nan 0.000 0.439 109 V N -3.186 116.614 119.914 -0.191 0.000 3.129 109 V HA 0.004 4.124 4.120 -0.000 0.000 0.259 109 V C 2.348 178.404 176.094 -0.063 0.000 1.116 109 V CA 0.907 63.113 62.300 -0.158 0.000 1.127 109 V CB -0.867 30.792 31.823 -0.274 0.000 0.742 109 V HN 0.416 nan 8.190 nan 0.000 0.474 110 R N 0.254 120.734 120.500 -0.033 0.000 2.148 110 R HA 0.064 4.404 4.340 -0.000 0.000 0.223 110 R C 2.116 178.431 176.300 0.027 0.000 1.088 110 R CA 1.339 57.441 56.100 0.004 0.000 0.985 110 R CB -0.303 30.007 30.300 0.018 0.000 0.880 110 R HN 0.543 nan 8.270 nan 0.000 0.451 111 V N -0.060 119.885 119.914 0.052 0.000 2.426 111 V HA -0.061 4.059 4.120 -0.000 0.000 0.242 111 V C 0.909 177.027 176.094 0.040 0.000 1.036 111 V CA 0.838 63.180 62.300 0.071 0.000 1.044 111 V CB 0.329 32.249 31.823 0.163 0.000 0.688 111 V HN 0.284 nan 8.190 nan 0.000 0.462 112 C N 1.334 120.644 119.300 0.018 0.000 2.248 112 C HA 0.387 4.847 4.460 -0.000 0.000 0.320 112 C C 1.482 176.469 174.990 -0.005 0.000 1.065 112 C CA -0.804 58.218 59.018 0.005 0.000 1.558 112 C CB -0.832 26.906 27.740 -0.004 0.000 1.787 112 C HN 0.522 nan 8.230 nan 0.000 0.426 113 E N 1.188 121.390 120.200 0.003 0.000 2.418 113 E HA -0.074 4.276 4.350 -0.000 0.000 0.197 113 E C 0.744 177.352 176.600 0.013 0.000 1.026 113 E CA 0.615 57.017 56.400 0.003 0.000 0.862 113 E CB 0.179 29.883 29.700 0.006 0.000 0.799 113 E HN 0.650 nan 8.360 nan 0.000 0.518 114 N N 0.778 119.489 118.700 0.019 0.000 2.701 114 N HA 0.150 4.890 4.740 -0.000 0.000 0.258 114 N C -1.508 174.020 175.510 0.030 0.000 1.262 114 N CA -0.149 52.918 53.050 0.029 0.000 0.780 114 N CB 0.587 39.089 38.487 0.025 0.000 1.380 114 N HN 0.022 nan 8.380 nan 0.000 0.548 115 I N -0.740 119.855 120.570 0.042 0.000 2.865 115 I HA 0.702 4.872 4.170 -0.000 0.000 0.302 115 I C -2.704 173.460 176.117 0.079 0.000 1.140 115 I CA -2.491 58.834 61.300 0.042 0.000 1.021 115 I CB 2.174 40.196 38.000 0.036 0.000 1.233 115 I HN 0.047 nan 8.210 nan 0.000 0.427 116 P HA 0.375 nan 4.420 nan 0.000 0.267 116 P C -0.964 176.491 177.300 0.259 0.000 1.205 116 P CA 0.351 63.559 63.100 0.180 0.000 0.765 116 P CB 0.445 32.133 31.700 -0.021 0.000 0.828 117 I N 2.600 123.367 120.570 0.328 0.000 2.545 117 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 117 I C -0.485 175.684 176.117 0.087 0.000 1.040 117 I CA -1.161 60.255 61.300 0.194 0.000 1.068 117 I CB 2.374 40.476 38.000 0.170 0.000 1.251 117 I HN -0.040 nan 8.210 nan 0.000 0.424 118 V N 5.911 125.823 119.914 -0.005 0.000 2.513 118 V HA 0.419 4.539 4.120 -0.000 0.000 0.299 118 V C -0.474 175.567 176.094 -0.089 0.000 1.035 118 V CA -0.739 61.459 62.300 -0.171 0.000 0.889 118 V CB 2.245 33.961 31.823 -0.178 0.000 0.988 118 V HN 0.412 nan 8.190 nan 0.000 0.440 119 L N 4.839 126.019 121.223 -0.071 0.000 2.282 119 L HA 0.661 5.000 4.340 -0.000 0.000 0.288 119 L C -0.598 176.259 176.870 -0.021 0.000 1.033 119 L CA 0.248 55.148 54.840 0.100 0.000 0.807 119 L CB 1.024 43.269 42.059 0.309 0.000 1.209 119 L HN 0.795 nan 8.230 nan 0.000 0.423 120 C N 3.803 123.076 119.300 -0.044 0.000 2.340 120 C HA 0.757 5.217 4.460 -0.000 0.000 0.323 120 C C 0.601 175.276 174.990 -0.527 0.000 1.260 120 C CA -0.902 57.920 59.018 -0.326 0.000 1.464 120 C CB 0.819 28.321 27.740 -0.396 0.000 2.156 120 C HN 0.987 nan 8.230 nan 0.000 0.476 121 G N 3.097 111.502 108.800 -0.658 0.000 2.356 121 G HA2 0.430 4.390 3.960 -0.000 0.000 0.312 121 G HA3 0.430 4.390 3.960 -0.000 0.000 0.312 121 G C -0.497 174.123 174.900 -0.467 0.000 1.096 121 G CA 0.044 44.568 45.100 -0.961 0.000 0.950 121 G HN 0.701 nan 8.290 nan 0.000 0.428 122 N N 1.058 119.508 118.700 -0.417 0.000 2.502 122 N HA 0.391 5.131 4.740 -0.000 0.000 0.280 122 N C 0.531 175.971 175.510 -0.116 0.000 1.223 122 N CA -0.714 52.218 53.050 -0.196 0.000 0.966 122 N CB 0.929 39.320 38.487 -0.160 0.000 1.203 122 N HN 0.341 nan 8.380 nan 0.000 0.565 123 K N -1.031 119.345 120.400 -0.040 0.000 3.339 123 K HA -0.135 4.185 4.320 -0.000 0.000 0.299 123 K C 0.857 177.430 176.600 -0.045 0.000 1.270 123 K CA 0.873 57.145 56.287 -0.024 0.000 0.875 123 K CB -2.337 30.153 32.500 -0.017 0.000 1.298 123 K HN 0.399 nan 8.250 nan 0.000 0.485 124 V N -1.034 118.844 119.914 -0.060 0.000 2.720 124 V HA -0.258 3.862 4.120 -0.000 0.000 0.256 124 V C 1.964 177.982 176.094 -0.127 0.000 1.082 124 V CA 2.048 64.288 62.300 -0.100 0.000 1.101 124 V CB -0.384 31.348 31.823 -0.151 0.000 0.693 124 V HN 0.478 nan 8.190 nan 0.000 0.479 125 D N 0.949 121.286 120.400 -0.104 0.000 2.219 125 D HA -0.106 4.534 4.640 -0.000 0.000 0.205 125 D C 1.008 177.262 176.300 -0.078 0.000 0.970 125 D CA 0.519 54.454 54.000 -0.107 0.000 0.851 125 D CB -0.285 40.455 40.800 -0.100 0.000 0.943 125 D HN 0.550 nan 8.370 nan 0.000 0.488 126 I N 1.490 122.028 120.570 -0.054 0.000 2.598 126 I HA -0.045 4.125 4.170 -0.000 0.000 0.284 126 I C 1.686 177.780 176.117 -0.038 0.000 1.140 126 I CA -0.193 61.087 61.300 -0.034 0.000 1.420 126 I CB 0.914 38.905 38.000 -0.014 0.000 1.387 126 I HN -0.169 nan 8.210 nan 0.000 0.553 127 K N 2.936 123.317 120.400 -0.031 0.000 2.025 127 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 127 K C 0.536 177.122 176.600 -0.023 0.000 1.049 127 K CA 1.103 57.371 56.287 -0.031 0.000 0.933 127 K CB -0.041 32.444 32.500 -0.025 0.000 0.714 127 K HN 0.524 nan 8.250 nan 0.000 0.438 128 D N 1.471 121.864 120.400 -0.013 0.000 2.508 128 D HA 0.008 4.647 4.640 -0.000 0.000 0.224 128 D C -0.728 175.569 176.300 -0.004 0.000 1.171 128 D CA 0.003 53.998 54.000 -0.007 0.000 1.006 128 D CB -0.023 40.776 40.800 -0.000 0.000 1.073 128 D HN -0.017 nan 8.370 nan 0.000 0.513 129 R N 2.166 122.660 120.500 -0.009 0.000 2.410 129 R HA 0.208 4.548 4.340 -0.000 0.000 0.288 129 R C 0.782 177.084 176.300 0.002 0.000 1.051 129 R CA -0.427 55.670 56.100 -0.005 0.000 1.021 129 R CB 0.739 31.029 30.300 -0.015 0.000 1.032 129 R HN 0.049 nan 8.270 nan 0.000 0.481 130 K N 2.532 122.940 120.400 0.013 0.000 2.399 130 K HA 0.131 4.451 4.320 -0.000 0.000 0.196 130 K C -0.003 176.603 176.600 0.011 0.000 1.117 130 K CA 0.312 56.608 56.287 0.016 0.000 0.965 130 K CB 0.766 33.284 32.500 0.029 0.000 0.983 130 K HN 0.326 nan 8.250 nan 0.000 0.531 131 V N 5.144 125.069 119.914 0.018 0.000 2.258 131 V HA 0.096 4.216 4.120 -0.000 0.000 0.258 131 V C -0.011 176.059 176.094 -0.040 0.000 1.121 131 V CA -0.671 61.620 62.300 -0.015 0.000 0.942 131 V CB 0.167 32.013 31.823 0.038 0.000 1.170 131 V HN 0.044 nan 8.190 nan 0.000 0.487 132 K N 2.827 123.195 120.400 -0.053 0.000 2.414 132 K HA 0.222 4.542 4.320 -0.000 0.000 0.272 132 K C 1.479 178.033 176.600 -0.076 0.000 0.993 132 K CA 0.370 56.628 56.287 -0.049 0.000 0.964 132 K CB 0.563 33.038 32.500 -0.042 0.000 0.925 132 K HN 0.520 nan 8.250 nan 0.000 0.487 133 A N 2.738 125.528 122.820 -0.051 0.000 2.024 133 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 133 A C 2.107 179.638 177.584 -0.090 0.000 1.164 133 A CA 1.913 53.913 52.037 -0.061 0.000 0.643 133 A CB -0.375 18.618 19.000 -0.012 0.000 0.806 133 A HN 0.824 nan 8.150 nan 0.000 0.451 134 K N -0.080 120.279 120.400 -0.069 0.000 2.160 134 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 134 K C 1.728 178.277 176.600 -0.085 0.000 1.047 134 K CA 1.769 58.019 56.287 -0.062 0.000 0.930 134 K CB -0.141 32.333 32.500 -0.044 0.000 0.720 134 K HN 0.453 nan 8.250 nan 0.000 0.450 135 S N 0.490 116.109 115.700 -0.136 0.000 2.458 135 S HA 0.135 4.605 4.470 -0.000 0.000 0.223 135 S C 0.663 175.117 174.600 -0.242 0.000 1.019 135 S CA -0.009 58.092 58.200 -0.164 0.000 0.937 135 S CB 0.065 63.149 63.200 -0.194 0.000 0.788 135 S HN 0.208 nan 8.310 nan 0.000 0.511 136 I N 3.290 123.644 120.570 -0.361 0.000 2.573 136 I HA 0.022 4.192 4.170 -0.000 0.000 0.295 136 I C 0.708 176.823 176.117 -0.004 0.000 1.141 136 I CA -0.032 61.042 61.300 -0.376 0.000 1.364 136 I CB 0.249 37.919 38.000 -0.550 0.000 1.447 136 I HN 0.078 nan 8.210 nan 0.000 0.571 137 V N 2.025 122.044 119.914 0.176 0.000 3.392 137 V HA 0.085 4.205 4.120 -0.000 0.000 0.294 137 V C 1.365 177.454 176.094 -0.007 0.000 1.561 137 V CA -0.132 62.188 62.300 0.034 0.000 1.056 137 V CB -0.736 31.068 31.823 -0.031 0.000 0.882 137 V HN 0.569 nan 8.190 nan 0.000 0.440 138 F N 3.922 123.923 119.950 0.084 0.000 2.091 138 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 138 F C 2.771 178.512 175.800 -0.098 0.000 1.103 138 F CA 2.785 60.756 58.000 -0.049 0.000 1.228 138 F CB -0.226 38.699 39.000 -0.125 0.000 0.984 138 F HN 0.535 nan 8.300 nan 0.000 0.477 139 H N -0.326 118.738 119.070 -0.010 0.000 2.387 139 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 139 H C 2.265 177.473 175.328 -0.200 0.000 1.099 139 H CA 1.587 57.573 56.048 -0.104 0.000 1.315 139 H CB -1.196 28.567 29.762 0.002 0.000 1.380 139 H HN 0.199 nan 8.280 nan 0.000 0.513 140 R N 1.345 121.389 120.500 -0.759 0.000 2.122 140 R HA -0.169 4.171 4.340 -0.000 0.000 0.236 140 R C 2.125 178.236 176.300 -0.316 0.000 1.129 140 R CA 2.671 58.462 56.100 -0.514 0.000 0.925 140 R CB -0.105 29.913 30.300 -0.469 0.000 0.850 140 R HN 0.429 nan 8.270 nan 0.000 0.431 141 K N 0.350 120.547 120.400 -0.338 0.000 2.525 141 K HA 0.062 4.382 4.320 -0.000 0.000 0.192 141 K C 0.559 176.990 176.600 -0.281 0.000 1.029 141 K CA 0.854 56.980 56.287 -0.268 0.000 1.029 141 K CB 0.384 32.735 32.500 -0.248 0.000 0.814 141 K HN -0.006 nan 8.250 nan 0.000 0.503 142 K N 0.850 121.044 120.400 -0.343 0.000 2.374 142 K HA 0.179 4.499 4.320 -0.000 0.000 0.202 142 K C -0.611 175.922 176.600 -0.112 0.000 1.040 142 K CA -0.120 55.998 56.287 -0.282 0.000 1.085 142 K CB -0.144 32.017 32.500 -0.564 0.000 0.873 142 K HN 0.333 nan 8.250 nan 0.000 0.539 143 N N 1.620 120.260 118.700 -0.100 0.000 2.714 143 N HA -0.202 4.538 4.740 -0.000 0.000 0.253 143 N C -0.910 174.625 175.510 0.041 0.000 1.024 143 N CA 0.219 53.259 53.050 -0.016 0.000 0.726 143 N CB -1.306 37.189 38.487 0.014 0.000 0.908 143 N HN 0.133 nan 8.380 nan 0.000 0.542 144 L N -0.199 121.031 121.223 0.013 0.000 2.303 144 L HA 0.502 4.842 4.340 -0.000 0.000 0.266 144 L C 0.425 177.224 176.870 -0.118 0.000 1.011 144 L CA -0.956 53.884 54.840 0.000 0.000 0.818 144 L CB 1.356 43.446 42.059 0.052 0.000 1.326 144 L HN 0.021 nan 8.230 nan 0.000 0.435 145 Q N 0.603 120.120 119.800 -0.472 0.000 2.230 145 Q HA 0.334 4.674 4.340 -0.000 0.000 0.248 145 Q C -1.675 173.975 176.000 -0.583 0.000 0.915 145 Q CA -0.103 55.240 55.803 -0.766 0.000 0.900 145 Q CB 1.292 28.972 28.738 -1.763 0.000 1.229 145 Q HN 0.393 nan 8.270 nan 0.000 0.439 146 Y N 3.017 122.833 120.300 -0.807 0.000 2.485 146 Y HA 0.611 5.161 4.550 -0.000 0.000 0.345 146 Y C -1.855 173.538 175.900 -0.844 0.000 0.998 146 Y CA -0.801 56.859 58.100 -0.735 0.000 1.059 146 Y CB 1.281 39.197 38.460 -0.906 0.000 1.234 146 Y HN 0.694 nan 8.280 nan 0.000 0.461 147 Y N 2.514 121.972 120.300 -1.404 0.000 2.479 147 Y HA 0.264 4.814 4.550 -0.000 0.000 0.338 147 Y C -0.986 174.304 175.900 -1.018 0.000 1.055 147 Y CA -1.504 56.030 58.100 -0.944 0.000 1.023 147 Y CB 1.573 39.720 38.460 -0.522 0.000 1.287 147 Y HN 0.543 nan 8.280 nan 0.000 0.447 148 D N 3.871 124.133 120.400 -0.230 0.000 2.317 148 D HA 0.449 5.089 4.640 -0.000 0.000 0.252 148 D C -0.308 176.072 176.300 0.133 0.000 1.174 148 D CA 0.250 54.262 54.000 0.021 0.000 0.866 148 D CB 0.474 41.440 40.800 0.277 0.000 1.127 148 D HN 0.530 nan 8.370 nan 0.000 0.467 149 I N -1.291 119.309 120.570 0.049 0.000 3.108 149 I HA 0.734 4.904 4.170 -0.000 0.000 0.312 149 I C -0.732 175.486 176.117 0.169 0.000 1.095 149 I CA -0.894 60.485 61.300 0.131 0.000 1.000 149 I CB 2.418 40.404 38.000 -0.024 0.000 1.229 149 I HN 0.148 nan 8.210 nan 0.000 0.454 150 S N 1.374 117.217 115.700 0.239 0.000 2.720 150 S HA 0.671 5.141 4.470 -0.000 0.000 0.278 150 S C 0.306 175.035 174.600 0.214 0.000 1.172 150 S CA 0.037 58.333 58.200 0.160 0.000 1.019 150 S CB 1.671 64.931 63.200 0.100 0.000 1.049 150 S HN 0.965 nan 8.310 nan 0.000 0.483 151 A N 4.584 127.551 122.820 0.245 0.000 2.014 151 A HA 0.057 4.376 4.320 -0.000 0.000 0.218 151 A C 1.891 179.456 177.584 -0.032 0.000 1.163 151 A CA 1.349 53.578 52.037 0.320 0.000 0.652 151 A CB -0.316 18.968 19.000 0.473 0.000 0.808 151 A HN 0.779 nan 8.150 nan 0.000 0.449 152 K N 0.110 120.358 120.400 -0.254 0.000 2.116 152 K HA -0.070 4.250 4.320 -0.000 0.000 0.203 152 K C 1.843 178.141 176.600 -0.504 0.000 1.052 152 K CA 1.530 57.337 56.287 -0.800 0.000 0.952 152 K CB -0.039 32.044 32.500 -0.695 0.000 0.729 152 K HN 0.576 nan 8.250 nan 0.000 0.446 153 S N -1.068 114.477 115.700 -0.258 0.000 2.523 153 S HA 0.147 4.617 4.470 -0.000 0.000 0.217 153 S C 0.186 174.698 174.600 -0.148 0.000 0.996 153 S CA -0.002 58.092 58.200 -0.176 0.000 0.921 153 S CB -0.149 62.999 63.200 -0.087 0.000 0.829 153 S HN 0.471 nan 8.310 nan 0.000 0.495 154 N N -0.283 118.304 118.700 -0.188 0.000 2.782 154 N HA -0.233 4.507 4.740 -0.000 0.000 0.251 154 N C -0.757 174.789 175.510 0.060 0.000 1.101 154 N CA 0.556 53.466 53.050 -0.232 0.000 0.764 154 N CB -1.643 36.592 38.487 -0.421 0.000 1.122 154 N HN 0.686 nan 8.380 nan 0.000 0.561 155 Y N 2.232 122.537 120.300 0.008 0.000 2.605 155 Y HA 0.041 4.591 4.550 -0.000 0.000 0.336 155 Y C 1.023 176.975 175.900 0.087 0.000 1.111 155 Y CA 0.809 58.928 58.100 0.033 0.000 1.422 155 Y CB -0.204 38.257 38.460 0.001 0.000 1.193 155 Y HN 0.142 nan 8.280 nan 0.000 0.526 156 N N 4.604 123.005 118.700 -0.498 0.000 2.714 156 N HA -0.368 4.372 4.740 -0.000 0.000 0.250 156 N C 0.873 176.361 175.510 -0.036 0.000 1.117 156 N CA 0.800 53.614 53.050 -0.393 0.000 0.719 156 N CB -1.243 36.878 38.487 -0.610 0.000 1.081 156 N HN 0.817 nan 8.380 nan 0.000 0.557 157 F N 1.195 121.127 119.950 -0.029 0.000 2.063 157 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 157 F C 2.143 178.152 175.800 0.349 0.000 1.109 157 F CA 1.809 59.901 58.000 0.154 0.000 1.212 157 F CB 0.145 39.159 39.000 0.023 0.000 0.973 157 F HN 0.199 nan 8.300 nan 0.000 0.480 158 E N -0.492 119.846 120.200 0.230 0.000 2.474 158 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 158 E C 1.821 178.495 176.600 0.123 0.000 1.041 158 E CA -0.159 56.402 56.400 0.269 0.000 0.874 158 E CB 0.114 30.041 29.700 0.378 0.000 0.914 158 E HN 0.365 nan 8.360 nan 0.000 0.498 159 K N 0.871 121.193 120.400 -0.131 0.000 2.034 159 K HA -0.153 4.167 4.320 -0.000 0.000 0.214 159 K C -0.729 175.618 176.600 -0.422 0.000 1.051 159 K CA 1.439 57.426 56.287 -0.500 0.000 0.931 159 K CB -1.518 30.295 32.500 -1.145 0.000 0.715 159 K HN 0.130 nan 8.250 nan 0.000 0.446 160 P HA -0.135 nan 4.420 nan 0.000 0.218 160 P C 1.226 178.340 177.300 -0.310 0.000 1.146 160 P CA 1.326 64.267 63.100 -0.266 0.000 0.813 160 P CB -0.089 31.357 31.700 -0.425 0.000 0.778 161 F N -1.874 117.958 119.950 -0.196 0.000 2.317 161 F HA 0.029 4.556 4.527 -0.000 0.000 0.293 161 F C 2.154 177.891 175.800 -0.106 0.000 1.085 161 F CA 0.402 58.213 58.000 -0.316 0.000 1.390 161 F CB -1.194 37.383 39.000 -0.704 0.000 1.077 161 F HN -0.199 nan 8.300 nan 0.000 0.517 162 L N -0.714 120.485 121.223 -0.040 0.000 2.046 162 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 162 L C 2.099 178.900 176.870 -0.115 0.000 1.077 162 L CA 1.752 56.363 54.840 -0.381 0.000 0.747 162 L CB -1.014 40.773 42.059 -0.454 0.000 0.896 162 L HN 0.347 nan 8.230 nan 0.000 0.432 163 W N -0.100 121.117 121.300 -0.137 0.000 2.354 163 W HA -0.202 4.458 4.660 -0.000 0.000 0.315 163 W C 2.314 178.804 176.519 -0.049 0.000 1.206 163 W CA 2.141 59.456 57.345 -0.049 0.000 1.290 163 W CB -0.343 29.158 29.460 0.069 0.000 1.152 163 W HN 0.111 nan 8.180 nan 0.000 0.489 164 L N 0.560 121.829 121.223 0.077 0.000 2.012 164 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 164 L C 2.725 179.509 176.870 -0.144 0.000 1.073 164 L CA 1.631 56.413 54.840 -0.097 0.000 0.748 164 L CB -1.558 40.530 42.059 0.047 0.000 0.891 164 L HN 0.123 nan 8.230 nan 0.000 0.431 165 A N 0.198 123.042 122.820 0.040 0.000 1.883 165 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 165 A C 2.377 179.875 177.584 -0.143 0.000 1.186 165 A CA 1.705 53.746 52.037 0.007 0.000 0.624 165 A CB -0.570 18.527 19.000 0.162 0.000 0.822 165 A HN 0.326 nan 8.150 nan 0.000 0.444 166 R N -0.629 119.752 120.500 -0.198 0.000 2.139 166 R HA -0.137 4.203 4.340 -0.000 0.000 0.243 166 R C 2.068 178.191 176.300 -0.295 0.000 1.145 166 R CA 1.524 57.486 56.100 -0.230 0.000 0.976 166 R CB -0.183 29.972 30.300 -0.241 0.000 0.866 166 R HN 0.345 nan 8.270 nan 0.000 0.449 167 K N 0.436 120.571 120.400 -0.442 0.000 2.098 167 K HA 0.000 4.320 4.320 -0.000 0.000 0.203 167 K C 2.102 178.515 176.600 -0.312 0.000 1.051 167 K CA 0.881 56.895 56.287 -0.456 0.000 0.957 167 K CB 0.003 32.070 32.500 -0.722 0.000 0.738 167 K HN 0.179 nan 8.250 nan 0.000 0.447 168 L N 0.739 121.759 121.223 -0.339 0.000 2.131 168 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 168 L C 2.074 178.846 176.870 -0.163 0.000 1.087 168 L CA 0.520 55.140 54.840 -0.366 0.000 0.767 168 L CB -0.157 41.367 42.059 -0.891 0.000 0.917 168 L HN 0.039 nan 8.230 nan 0.000 0.441 169 I N -0.145 120.355 120.570 -0.117 0.000 2.876 169 I HA 0.051 4.221 4.170 -0.000 0.000 0.264 169 I C 1.452 177.550 176.117 -0.032 0.000 1.204 169 I CA 0.972 62.264 61.300 -0.012 0.000 1.485 169 I CB -1.401 36.602 38.000 0.005 0.000 1.103 169 I HN 0.406 nan 8.210 nan 0.000 0.446 170 G N 2.424 111.175 108.800 -0.081 0.000 2.289 170 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.280 170 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.280 170 G C -0.087 174.777 174.900 -0.060 0.000 1.089 170 G CA 0.299 45.354 45.100 -0.074 0.000 0.939 170 G HN 0.466 nan 8.290 nan 0.000 0.499 171 D N -0.251 120.105 120.400 -0.074 0.000 2.476 171 D HA 0.381 5.021 4.640 -0.000 0.000 0.251 171 D C -1.669 174.587 176.300 -0.073 0.000 1.291 171 D CA -1.569 52.398 54.000 -0.055 0.000 0.939 171 D CB 1.843 42.624 40.800 -0.032 0.000 1.221 171 D HN 0.027 nan 8.370 nan 0.000 0.567 172 P HA 0.007 nan 4.420 nan 0.000 0.221 172 P C 0.151 177.425 177.300 -0.043 0.000 1.150 172 P CA 0.938 64.005 63.100 -0.056 0.000 0.800 172 P CB 0.248 31.929 31.700 -0.032 0.000 0.787 173 N N -1.195 117.485 118.700 -0.034 0.000 2.251 173 N HA 0.115 4.855 4.740 -0.000 0.000 0.217 173 N C -0.193 175.299 175.510 -0.029 0.000 1.124 173 N CA -0.386 52.649 53.050 -0.024 0.000 0.843 173 N CB -0.147 38.334 38.487 -0.010 0.000 1.024 173 N HN 0.014 nan 8.380 nan 0.000 0.501 174 L N 1.573 122.767 121.223 -0.049 0.000 2.453 174 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 174 L C 0.047 176.864 176.870 -0.088 0.000 1.182 174 L CA 0.692 55.503 54.840 -0.048 0.000 0.858 174 L CB 0.301 42.323 42.059 -0.062 0.000 1.120 174 L HN 0.116 nan 8.230 nan 0.000 0.474 175 E N 3.266 123.444 120.200 -0.036 0.000 2.369 175 E HA 0.366 4.716 4.350 -0.000 0.000 0.270 175 E C -1.312 175.356 176.600 0.114 0.000 0.909 175 E CA -0.639 55.737 56.400 -0.041 0.000 0.775 175 E CB 1.742 31.455 29.700 0.022 0.000 1.270 175 E HN 0.228 nan 8.360 nan 0.000 0.445 176 F N 0.893 120.888 119.950 0.076 0.000 2.385 176 F HA 0.161 4.688 4.527 -0.000 0.000 0.336 176 F C 1.374 177.237 175.800 0.106 0.000 1.100 176 F CA -0.730 57.337 58.000 0.112 0.000 1.116 176 F CB 1.021 40.100 39.000 0.132 0.000 1.166 176 F HN 0.266 nan 8.300 nan 0.000 0.511 177 V N -0.497 119.609 119.914 0.319 0.000 3.305 177 V HA 0.562 4.682 4.120 -0.000 0.000 0.247 177 V C 0.732 176.913 176.094 0.145 0.000 1.426 177 V CA -0.048 62.367 62.300 0.191 0.000 1.162 177 V CB -0.383 31.528 31.823 0.147 0.000 0.961 177 V HN 1.296 nan 8.190 nan 0.000 0.449 178 A N 0.901 123.818 122.820 0.162 0.000 2.971 178 A HA -0.170 4.150 4.320 -0.000 0.000 0.280 178 A C 0.164 177.760 177.584 0.021 0.000 1.430 178 A CA 1.118 53.223 52.037 0.113 0.000 0.749 178 A CB -2.469 16.581 19.000 0.082 0.000 1.038 178 A HN 0.668 nan 8.150 nan 0.000 0.510 179 M N -0.307 119.276 119.600 -0.029 0.000 2.103 179 M HA 0.320 4.800 4.480 -0.000 0.000 0.291 179 M C -0.987 175.103 176.300 -0.350 0.000 1.216 179 M CA -1.222 53.990 55.300 -0.146 0.000 1.132 179 M CB -0.361 32.172 32.600 -0.112 0.000 1.396 179 M HN 0.361 nan 8.290 nan 0.000 0.479 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 62.946 63.100 -0.256 0.000 0.800 180 P CB 0.000 31.612 31.700 -0.147 0.000 0.726