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 2eb5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFDKHTHTLI AQRLDQAEKQ REQIRAISLD YPEITIEDAY AVQREWVRLK DATA SEQUENCE IAEGRTLKGH KIGLTSKAMQ ASSQISEPDY GALLDDMFFH DGSDIPTDRF DATA SEQUENCE IVPRIEVELA FVLAKPLRGP NCTLFDVYNA TDYVIPALEL IDARCHNIDP DATA SEQUENCE XXXXPRKVFD TISDNAANAG VILGGRPIKP DELDLRWISA LMYRNGVIEE DATA SEQUENCE TGVAAGVLNH PANGVAWLAN KLAPYDVQLE AGQIILGGSF TRPVPARKGD DATA SEQUENCE TFHVDYGNMG SISCRFV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.988 1 M CB 0.000 32.630 32.600 0.049 0.000 1.302 2 F N 1.600 121.547 119.950 -0.004 0.000 2.480 2 F HA 0.347 4.872 4.527 -0.003 0.000 0.319 2 F C 1.043 176.649 175.800 -0.324 0.000 1.230 2 F CA -0.249 57.631 58.000 -0.201 0.000 1.285 2 F CB 0.043 38.834 39.000 -0.349 0.000 1.208 2 F HN 0.663 nan 8.300 nan 0.000 0.579 3 D N -0.199 120.184 120.400 -0.029 0.000 2.344 3 D HA 0.090 4.728 4.640 -0.003 0.000 0.244 3 D C 0.929 177.142 176.300 -0.146 0.000 1.134 3 D CA -0.568 53.406 54.000 -0.044 0.000 0.930 3 D CB 0.460 41.279 40.800 0.033 0.000 1.175 3 D HN 0.599 nan 8.370 nan 0.000 0.437 4 K N 0.294 120.708 120.400 0.023 0.000 2.127 4 K HA -0.377 3.942 4.320 -0.003 0.000 0.208 4 K C 1.771 178.429 176.600 0.096 0.000 1.047 4 K CA 1.728 58.085 56.287 0.117 0.000 0.927 4 K CB -0.321 32.262 32.500 0.138 0.000 0.716 4 K HN 0.637 nan 8.250 nan 0.000 0.450 5 H N -0.234 118.831 119.070 -0.009 0.000 2.389 5 H HA -0.031 4.523 4.556 -0.003 0.000 0.299 5 H C 1.596 176.909 175.328 -0.026 0.000 1.081 5 H CA 2.268 58.313 56.048 -0.005 0.000 1.345 5 H CB -0.166 29.591 29.762 -0.008 0.000 1.393 5 H HN 0.202 nan 8.280 nan 0.000 0.520 6 T N -0.498 113.985 114.554 -0.118 0.000 2.737 6 T HA -0.139 4.209 4.350 -0.003 0.000 0.265 6 T C 1.545 176.158 174.700 -0.144 0.000 1.038 6 T CA 1.655 63.637 62.100 -0.197 0.000 1.144 6 T CB -0.438 68.297 68.868 -0.222 0.000 0.866 6 T HN 0.622 nan 8.240 nan 0.000 0.434 7 H N 0.672 119.737 119.070 -0.008 0.000 2.319 7 H HA -0.090 4.464 4.556 -0.003 0.000 0.297 7 H C 2.598 177.894 175.328 -0.052 0.000 1.097 7 H CA 1.484 57.525 56.048 -0.011 0.000 1.285 7 H CB -0.242 29.544 29.762 0.040 0.000 1.368 7 H HN 0.246 nan 8.280 nan 0.000 0.495 8 T N 0.768 115.356 114.554 0.057 0.000 2.746 8 T HA -0.118 4.231 4.350 -0.003 0.000 0.267 8 T C 1.896 176.546 174.700 -0.084 0.000 1.039 8 T CA 0.935 63.034 62.100 -0.002 0.000 1.142 8 T CB -0.188 68.680 68.868 0.000 0.000 0.866 8 T HN 0.050 nan 8.240 nan 0.000 0.444 9 L N 0.307 121.423 121.223 -0.180 0.000 2.156 9 L HA 0.171 4.509 4.340 -0.003 0.000 0.208 9 L C 2.201 178.993 176.870 -0.129 0.000 1.095 9 L CA 1.122 55.853 54.840 -0.182 0.000 0.770 9 L CB -0.616 41.283 42.059 -0.266 0.000 0.914 9 L HN 0.286 nan 8.230 nan 0.000 0.439 10 I N -0.930 119.569 120.570 -0.119 0.000 2.252 10 I HA -0.291 3.877 4.170 -0.003 0.000 0.245 10 I C 2.602 178.605 176.117 -0.189 0.000 1.102 10 I CA 1.127 62.353 61.300 -0.123 0.000 1.385 10 I CB -0.590 37.327 38.000 -0.138 0.000 1.064 10 I HN 0.208 nan 8.210 nan 0.000 0.414 11 A N 0.338 123.061 122.820 -0.161 0.000 1.908 11 A HA -0.296 4.023 4.320 -0.003 0.000 0.218 11 A C 2.272 179.639 177.584 -0.361 0.000 1.181 11 A CA 1.855 53.746 52.037 -0.243 0.000 0.627 11 A CB -0.700 18.287 19.000 -0.022 0.000 0.818 11 A HN 0.491 nan 8.150 nan 0.000 0.445 12 Q N -0.949 118.735 119.800 -0.193 0.000 2.124 12 Q HA -0.147 4.191 4.340 -0.003 0.000 0.202 12 Q C 2.346 178.229 176.000 -0.194 0.000 0.977 12 Q CA 1.531 57.243 55.803 -0.151 0.000 0.850 12 Q CB -0.137 28.553 28.738 -0.079 0.000 0.901 12 Q HN 0.646 nan 8.270 nan 0.000 0.429 13 R N 0.090 120.467 120.500 -0.204 0.000 2.090 13 R HA -0.052 4.286 4.340 -0.003 0.000 0.228 13 R C 2.235 178.372 176.300 -0.272 0.000 1.110 13 R CA 0.841 56.834 56.100 -0.179 0.000 0.973 13 R CB -0.185 30.041 30.300 -0.124 0.000 0.869 13 R HN 0.220 nan 8.270 nan 0.000 0.440 14 L N 0.333 121.272 121.223 -0.474 0.000 2.046 14 L HA -0.197 4.141 4.340 -0.003 0.000 0.208 14 L C 2.029 178.456 176.870 -0.739 0.000 1.077 14 L CA 1.441 55.832 54.840 -0.748 0.000 0.747 14 L CB -0.383 40.898 42.059 -1.297 0.000 0.896 14 L HN 0.174 nan 8.230 nan 0.000 0.432 15 D N -0.587 119.388 120.400 -0.709 0.000 2.117 15 D HA -0.266 4.372 4.640 -0.003 0.000 0.197 15 D C 2.243 178.549 176.300 0.010 0.000 0.987 15 D CA 1.175 55.118 54.000 -0.095 0.000 0.829 15 D CB 0.126 40.969 40.800 0.072 0.000 0.961 15 D HN 0.240 nan 8.370 nan 0.000 0.460 16 Q N -0.386 119.371 119.800 -0.072 0.000 2.079 16 Q HA -0.135 4.203 4.340 -0.003 0.000 0.200 16 Q C 2.081 178.064 176.000 -0.028 0.000 0.974 16 Q CA 1.360 57.145 55.803 -0.031 0.000 0.840 16 Q CB -0.203 28.509 28.738 -0.044 0.000 0.898 16 Q HN 0.309 nan 8.270 nan 0.000 0.430 17 A N 1.138 123.915 122.820 -0.071 0.000 1.883 17 A HA -0.288 4.030 4.320 -0.003 0.000 0.217 17 A C 1.924 179.511 177.584 0.005 0.000 1.186 17 A CA 1.852 53.856 52.037 -0.055 0.000 0.624 17 A CB -0.806 18.131 19.000 -0.105 0.000 0.822 17 A HN 0.667 nan 8.150 nan 0.000 0.444 18 E N -0.200 120.038 120.200 0.064 0.000 2.051 18 E HA -0.210 4.138 4.350 -0.003 0.000 0.192 18 E C 2.018 178.670 176.600 0.086 0.000 0.991 18 E CA 1.406 57.895 56.400 0.149 0.000 0.799 18 E CB -0.129 29.782 29.700 0.353 0.000 0.748 18 E HN 0.603 nan 8.360 nan 0.000 0.449 19 K N -0.254 120.193 120.400 0.079 0.000 2.057 19 K HA -0.137 4.181 4.320 -0.003 0.000 0.207 19 K C 2.124 178.734 176.600 0.015 0.000 1.049 19 K CA 1.167 57.480 56.287 0.042 0.000 0.931 19 K CB 0.026 32.554 32.500 0.046 0.000 0.714 19 K HN 0.162 nan 8.250 nan 0.000 0.440 20 Q N 0.407 120.214 119.800 0.012 0.000 2.425 20 Q HA 0.036 4.374 4.340 -0.003 0.000 0.204 20 Q C -0.229 175.773 176.000 0.002 0.000 0.933 20 Q CA 0.265 56.070 55.803 0.003 0.000 0.939 20 Q CB 0.329 29.067 28.738 -0.000 0.000 1.044 20 Q HN 0.134 nan 8.270 nan 0.000 0.513 21 R N 1.115 121.618 120.500 0.006 0.000 3.333 21 R HA -0.154 4.185 4.340 -0.003 0.000 0.256 21 R C -0.592 175.709 176.300 0.003 0.000 1.010 21 R CA 0.572 56.679 56.100 0.011 0.000 0.680 21 R CB -1.883 28.423 30.300 0.010 0.000 1.102 21 R HN 0.091 nan 8.270 nan 0.000 0.440 22 E N 0.763 120.955 120.200 -0.014 0.000 2.244 22 E HA 0.172 4.521 4.350 -0.003 0.000 0.260 22 E C -0.374 176.177 176.600 -0.083 0.000 0.884 22 E CA -0.686 55.696 56.400 -0.030 0.000 0.777 22 E CB 1.358 31.051 29.700 -0.012 0.000 1.197 22 E HN 0.239 nan 8.360 nan 0.000 0.416 23 Q N 2.078 121.773 119.800 -0.176 0.000 2.373 23 Q HA 0.298 4.636 4.340 -0.003 0.000 0.255 23 Q C 0.692 176.516 176.000 -0.294 0.000 0.980 23 Q CA 0.037 55.639 55.803 -0.335 0.000 0.882 23 Q CB 1.030 29.353 28.738 -0.691 0.000 1.249 23 Q HN 0.524 nan 8.270 nan 0.000 0.438 24 I N -2.046 118.407 120.570 -0.195 0.000 2.918 24 I HA 0.488 4.656 4.170 -0.003 0.000 0.316 24 I C 0.135 176.280 176.117 0.046 0.000 1.001 24 I CA -1.160 60.108 61.300 -0.054 0.000 1.142 24 I CB 1.101 39.073 38.000 -0.047 0.000 1.356 24 I HN 0.480 nan 8.210 nan 0.000 0.524 25 R N 2.322 122.904 120.500 0.137 0.000 2.679 25 R HA 0.317 4.655 4.340 -0.003 0.000 0.268 25 R C -0.037 176.325 176.300 0.104 0.000 1.044 25 R CA 0.014 56.214 56.100 0.167 0.000 1.105 25 R CB 0.661 31.017 30.300 0.093 0.000 0.989 25 R HN 0.908 nan 8.270 nan 0.000 0.447 26 A N 5.032 127.919 122.820 0.112 0.000 2.573 26 A HA -0.048 4.270 4.320 -0.003 0.000 0.250 26 A C 1.503 179.152 177.584 0.108 0.000 1.049 26 A CA 0.165 52.260 52.037 0.097 0.000 0.767 26 A CB -0.236 18.823 19.000 0.098 0.000 0.965 26 A HN 0.915 nan 8.150 nan 0.000 0.514 27 I N 2.818 123.460 120.570 0.121 0.000 2.194 27 I HA -0.335 3.834 4.170 -0.003 0.000 0.246 27 I C 2.681 178.944 176.117 0.245 0.000 1.093 27 I CA 2.121 63.539 61.300 0.197 0.000 1.355 27 I CB -0.261 37.816 38.000 0.129 0.000 1.046 27 I HN 0.867 nan 8.210 nan 0.000 0.413 28 S N 0.728 116.536 115.700 0.181 0.000 2.447 28 S HA -0.068 4.400 4.470 -0.003 0.000 0.233 28 S C 1.850 176.517 174.600 0.112 0.000 1.006 28 S CA 0.803 59.097 58.200 0.157 0.000 0.957 28 S CB -0.556 62.770 63.200 0.211 0.000 0.773 28 S HN 0.455 nan 8.310 nan 0.000 0.507 29 L N 0.681 121.959 121.223 0.093 0.000 2.202 29 L HA 0.106 4.445 4.340 -0.003 0.000 0.205 29 L C 2.074 178.939 176.870 -0.008 0.000 1.083 29 L CA 0.907 55.772 54.840 0.042 0.000 0.790 29 L CB -0.400 41.680 42.059 0.035 0.000 0.942 29 L HN 0.188 nan 8.230 nan 0.000 0.452 30 D N -0.617 119.773 120.400 -0.016 0.000 2.234 30 D HA -0.081 4.557 4.640 -0.003 0.000 0.205 30 D C -0.023 176.014 176.300 -0.439 0.000 0.962 30 D CA 1.230 55.103 54.000 -0.212 0.000 0.855 30 D CB 0.192 40.858 40.800 -0.224 0.000 0.951 30 D HN 0.240 nan 8.370 nan 0.000 0.500 31 Y N -0.537 119.752 120.300 -0.019 0.000 2.748 31 Y HA 0.261 4.810 4.550 -0.003 0.000 0.359 31 Y C -1.719 174.194 175.900 0.022 0.000 1.030 31 Y CA -1.896 56.205 58.100 0.000 0.000 1.169 31 Y CB 1.727 40.227 38.460 0.066 0.000 1.127 31 Y HN -0.108 nan 8.280 nan 0.000 0.644 32 P HA -0.149 nan 4.420 nan 0.000 0.221 32 P C 0.557 177.858 177.300 0.002 0.000 1.145 32 P CA 1.499 64.617 63.100 0.030 0.000 0.795 32 P CB 0.507 32.213 31.700 0.010 0.000 0.775 33 E N -0.968 119.272 120.200 0.066 0.000 2.499 33 E HA 0.160 4.508 4.350 -0.003 0.000 0.199 33 E C 0.741 177.313 176.600 -0.046 0.000 1.016 33 E CA -0.754 55.654 56.400 0.015 0.000 0.933 33 E CB -0.274 29.470 29.700 0.073 0.000 1.050 33 E HN 0.341 nan 8.360 nan 0.000 0.462 34 I N 2.639 123.171 120.570 -0.064 0.000 2.815 34 I HA -0.082 4.086 4.170 -0.003 0.000 0.291 34 I C 0.552 176.335 176.117 -0.556 0.000 1.209 34 I CA 0.522 61.671 61.300 -0.252 0.000 1.431 34 I CB 0.646 38.588 38.000 -0.097 0.000 1.351 34 I HN 0.006 nan 8.210 nan 0.000 0.585 35 T N 4.840 119.169 114.554 -0.374 0.000 2.948 35 T HA 0.352 4.701 4.350 -0.003 0.000 0.285 35 T C 1.455 176.244 174.700 0.149 0.000 1.019 35 T CA -0.917 61.111 62.100 -0.120 0.000 1.013 35 T CB 1.450 70.272 68.868 -0.077 0.000 1.117 35 T HN 0.446 nan 8.240 nan 0.000 0.533 36 I N 0.650 121.443 120.570 0.372 0.000 2.194 36 I HA -0.135 4.033 4.170 -0.003 0.000 0.246 36 I C 2.485 178.746 176.117 0.239 0.000 1.093 36 I CA 1.493 62.982 61.300 0.315 0.000 1.355 36 I CB -1.229 36.940 38.000 0.281 0.000 1.046 36 I HN 0.719 nan 8.210 nan 0.000 0.413 37 E N 0.692 120.998 120.200 0.176 0.000 2.106 37 E HA -0.185 4.163 4.350 -0.003 0.000 0.192 37 E C 1.793 178.408 176.600 0.025 0.000 0.984 37 E CA 0.889 57.381 56.400 0.155 0.000 0.806 37 E CB -0.303 29.466 29.700 0.115 0.000 0.750 37 E HN 0.487 nan 8.360 nan 0.000 0.458 38 D N 0.840 121.193 120.400 -0.079 0.000 2.104 38 D HA -0.131 4.507 4.640 -0.003 0.000 0.194 38 D C 1.864 178.048 176.300 -0.193 0.000 0.994 38 D CA 1.522 55.404 54.000 -0.196 0.000 0.830 38 D CB -0.131 40.461 40.800 -0.346 0.000 0.959 38 D HN 0.144 nan 8.370 nan 0.000 0.452 39 A N 0.179 122.945 122.820 -0.090 0.000 1.902 39 A HA -0.212 4.106 4.320 -0.003 0.000 0.217 39 A C 2.052 179.484 177.584 -0.254 0.000 1.181 39 A CA 1.193 53.146 52.037 -0.139 0.000 0.623 39 A CB -1.030 17.904 19.000 -0.110 0.000 0.818 39 A HN 0.237 nan 8.150 nan 0.000 0.443 40 Y N -0.221 120.011 120.300 -0.113 0.000 2.293 40 Y HA 0.012 4.560 4.550 -0.002 0.000 0.291 40 Y C 2.821 178.606 175.900 -0.193 0.000 1.137 40 Y CA 0.573 58.573 58.100 -0.166 0.000 1.202 40 Y CB -0.445 37.921 38.460 -0.157 0.000 0.990 40 Y HN 0.337 nan 8.280 nan 0.000 0.537 41 A N -0.680 122.055 122.820 -0.143 0.000 1.930 41 A HA -0.110 4.208 4.320 -0.003 0.000 0.217 41 A C 2.384 179.809 177.584 -0.266 0.000 1.175 41 A CA 1.713 53.561 52.037 -0.316 0.000 0.627 41 A CB -1.089 17.425 19.000 -0.810 0.000 0.815 41 A HN 0.222 nan 8.150 nan 0.000 0.443 42 V N 0.132 119.899 119.914 -0.245 0.000 2.295 42 V HA -0.322 3.796 4.120 -0.003 0.000 0.246 42 V C 2.738 178.858 176.094 0.044 0.000 1.049 42 V CA 2.322 64.587 62.300 -0.057 0.000 1.024 42 V CB -0.813 30.986 31.823 -0.040 0.000 0.648 42 V HN 0.789 nan 8.190 nan 0.000 0.447 43 Q N 0.039 119.856 119.800 0.029 0.000 2.061 43 Q HA -0.268 4.070 4.340 -0.003 0.000 0.204 43 Q C 2.493 178.565 176.000 0.120 0.000 0.984 43 Q CA 2.023 57.894 55.803 0.113 0.000 0.846 43 Q CB -0.125 28.632 28.738 0.032 0.000 0.902 43 Q HN 0.545 nan 8.270 nan 0.000 0.421 44 R N -0.148 120.386 120.500 0.056 0.000 2.091 44 R HA -0.147 4.191 4.340 -0.003 0.000 0.238 44 R C 2.259 178.604 176.300 0.075 0.000 1.136 44 R CA 1.449 57.573 56.100 0.040 0.000 0.959 44 R CB -0.136 30.149 30.300 -0.025 0.000 0.856 44 R HN 0.326 nan 8.270 nan 0.000 0.437 45 E N -0.224 120.031 120.200 0.091 0.000 2.077 45 E HA -0.211 4.137 4.350 -0.003 0.000 0.193 45 E C 1.574 178.295 176.600 0.201 0.000 0.989 45 E CA 0.798 57.272 56.400 0.124 0.000 0.800 45 E CB -0.315 29.455 29.700 0.116 0.000 0.746 45 E HN 0.391 nan 8.360 nan 0.000 0.452 46 W N 1.628 122.928 121.300 0.001 0.000 2.355 46 W HA -0.159 4.499 4.660 -0.003 0.000 0.309 46 W C 2.110 178.634 176.519 0.008 0.000 1.206 46 W CA 1.045 58.392 57.345 0.003 0.000 1.284 46 W CB -0.687 28.771 29.460 -0.003 0.000 1.145 46 W HN -0.158 nan 8.180 nan 0.000 0.502 47 V N 1.005 120.965 119.914 0.077 0.000 2.407 47 V HA -0.291 3.827 4.120 -0.003 0.000 0.248 47 V C 2.607 178.699 176.094 -0.003 0.000 1.055 47 V CA 2.248 64.512 62.300 -0.061 0.000 1.049 47 V CB -0.977 30.823 31.823 -0.039 0.000 0.662 47 V HN 0.136 nan 8.190 nan 0.000 0.455 48 R N -0.535 119.997 120.500 0.053 0.000 2.080 48 R HA -0.182 4.156 4.340 -0.003 0.000 0.236 48 R C 2.291 178.627 176.300 0.060 0.000 1.137 48 R CA 1.706 57.837 56.100 0.053 0.000 0.943 48 R CB -0.352 29.988 30.300 0.067 0.000 0.846 48 R HN 0.338 nan 8.270 nan 0.000 0.431 49 L N 1.366 122.651 121.223 0.104 0.000 2.013 49 L HA -0.223 4.115 4.340 -0.003 0.000 0.212 49 L C 2.254 179.172 176.870 0.080 0.000 1.073 49 L CA 1.908 56.818 54.840 0.117 0.000 0.753 49 L CB -0.467 41.717 42.059 0.208 0.000 0.890 49 L HN 0.133 nan 8.230 nan 0.000 0.432 50 K N -0.775 119.652 120.400 0.045 0.000 2.057 50 K HA -0.118 4.200 4.320 -0.003 0.000 0.207 50 K C 2.103 178.689 176.600 -0.023 0.000 1.049 50 K CA 1.352 57.626 56.287 -0.022 0.000 0.931 50 K CB -0.247 32.154 32.500 -0.166 0.000 0.714 50 K HN 0.276 nan 8.250 nan 0.000 0.440 51 I N 0.852 121.410 120.570 -0.021 0.000 2.315 51 I HA -0.219 3.950 4.170 -0.003 0.000 0.248 51 I C 2.400 178.518 176.117 0.000 0.000 1.117 51 I CA 0.767 62.057 61.300 -0.016 0.000 1.404 51 I CB -0.279 37.711 38.000 -0.017 0.000 1.071 51 I HN 0.126 nan 8.210 nan 0.000 0.419 52 A N 0.352 123.181 122.820 0.015 0.000 2.019 52 A HA -0.198 4.121 4.320 -0.003 0.000 0.219 52 A C 2.108 179.703 177.584 0.019 0.000 1.164 52 A CA 1.450 53.500 52.037 0.021 0.000 0.644 52 A CB -0.493 18.528 19.000 0.034 0.000 0.805 52 A HN 0.452 nan 8.150 nan 0.000 0.449 53 E N -1.803 118.409 120.200 0.020 0.000 2.427 53 E HA 0.189 4.537 4.350 -0.003 0.000 0.196 53 E C 1.117 177.720 176.600 0.005 0.000 1.028 53 E CA 0.369 56.780 56.400 0.017 0.000 0.864 53 E CB -0.043 29.671 29.700 0.024 0.000 0.813 53 E HN 0.746 nan 8.360 nan 0.000 0.514 54 G N 1.328 110.127 108.800 -0.002 0.000 2.227 54 G HA2 -0.184 3.775 3.960 -0.003 0.000 0.168 54 G HA3 -0.184 3.775 3.960 -0.003 0.000 0.168 54 G C 0.134 175.023 174.900 -0.019 0.000 1.006 54 G CA -0.572 44.523 45.100 -0.009 0.000 0.684 54 G HN 0.035 nan 8.290 nan 0.000 0.489 55 R N 0.210 120.696 120.500 -0.024 0.000 2.577 55 R HA 0.639 4.978 4.340 -0.003 0.000 0.269 55 R C -0.382 175.897 176.300 -0.036 0.000 1.084 55 R CA 0.253 56.332 56.100 -0.036 0.000 1.163 55 R CB 0.718 30.988 30.300 -0.050 0.000 1.100 55 R HN 0.128 nan 8.270 nan 0.000 0.547 56 T N 1.688 116.217 114.554 -0.041 0.000 2.861 56 T HA 0.227 4.575 4.350 -0.003 0.000 0.287 56 T C -0.932 173.738 174.700 -0.050 0.000 1.003 56 T CA -0.729 61.345 62.100 -0.044 0.000 0.977 56 T CB 1.456 70.294 68.868 -0.050 0.000 0.996 56 T HN 0.223 nan 8.240 nan 0.000 0.448 57 L N 3.799 124.988 121.223 -0.056 0.000 2.418 57 L HA 0.332 4.670 4.340 -0.003 0.000 0.274 57 L C 0.923 177.748 176.870 -0.074 0.000 1.135 57 L CA 0.565 55.359 54.840 -0.076 0.000 0.870 57 L CB 0.216 42.224 42.059 -0.085 0.000 1.154 57 L HN 0.458 nan 8.230 nan 0.000 0.462 58 K N 3.690 124.056 120.400 -0.058 0.000 2.380 58 K HA 0.501 4.819 4.320 -0.003 0.000 0.198 58 K C 0.502 177.088 176.600 -0.024 0.000 1.070 58 K CA 0.566 56.806 56.287 -0.078 0.000 1.040 58 K CB 1.015 33.393 32.500 -0.204 0.000 0.903 58 K HN 0.855 nan 8.250 nan 0.000 0.549 59 G N -0.186 108.586 108.800 -0.048 0.000 2.404 59 G HA2 0.182 4.140 3.960 -0.003 0.000 0.253 59 G HA3 0.182 4.140 3.960 -0.003 0.000 0.253 59 G C -1.572 173.196 174.900 -0.220 0.000 1.253 59 G CA -0.793 44.295 45.100 -0.021 0.000 0.917 59 G HN 0.111 nan 8.290 nan 0.000 0.480 60 H N -0.377 118.772 119.070 0.131 0.000 3.008 60 H HA 0.593 5.147 4.556 -0.003 0.000 0.354 60 H C -0.757 174.659 175.328 0.148 0.000 1.252 60 H CA -0.513 55.615 56.048 0.132 0.000 1.117 60 H CB 2.406 32.234 29.762 0.110 0.000 1.857 60 H HN 0.742 nan 8.280 nan 0.000 0.547 61 K N 0.579 121.157 120.400 0.297 0.000 2.267 61 K HA 0.603 4.921 4.320 -0.003 0.000 0.246 61 K C -1.213 175.561 176.600 0.290 0.000 0.954 61 K CA -0.646 55.781 56.287 0.234 0.000 0.824 61 K CB 1.344 33.930 32.500 0.144 0.000 1.167 61 K HN 0.318 nan 8.250 nan 0.000 0.431 62 I N 1.359 122.074 120.570 0.242 0.000 2.377 62 I HA 0.614 4.782 4.170 -0.003 0.000 0.293 62 I C 0.332 176.527 176.117 0.130 0.000 0.987 62 I CA -0.067 61.380 61.300 0.245 0.000 1.185 62 I CB 2.012 40.126 38.000 0.189 0.000 1.341 62 I HN 0.888 nan 8.210 nan 0.000 0.455 63 G N 4.540 113.403 108.800 0.105 0.000 3.042 63 G HA2 0.649 4.608 3.960 -0.003 0.000 0.278 63 G HA3 0.649 4.608 3.960 -0.003 0.000 0.278 63 G C -0.040 174.847 174.900 -0.021 0.000 1.371 63 G CA -0.971 44.153 45.100 0.039 0.000 1.009 63 G HN 0.648 nan 8.290 nan 0.000 0.523 64 L N -0.594 120.611 121.223 -0.030 0.000 3.839 64 L HA -0.286 4.053 4.340 -0.003 0.000 0.416 64 L C 2.251 179.071 176.870 -0.084 0.000 1.195 64 L CA 0.662 55.469 54.840 -0.054 0.000 0.946 64 L CB -2.446 39.580 42.059 -0.054 0.000 1.891 64 L HN 0.820 nan 8.230 nan 0.000 0.963 65 T N -6.019 108.487 114.554 -0.079 0.000 2.770 65 T HA -0.126 4.222 4.350 -0.003 0.000 0.263 65 T C 1.767 176.423 174.700 -0.073 0.000 1.039 65 T CA 1.279 63.318 62.100 -0.102 0.000 1.142 65 T CB -0.080 68.746 68.868 -0.069 0.000 0.868 65 T HN 0.375 nan 8.240 nan 0.000 0.435 66 S N 2.059 117.734 115.700 -0.041 0.000 2.359 66 S HA -0.089 4.380 4.470 -0.003 0.000 0.224 66 S C 2.113 176.688 174.600 -0.042 0.000 1.035 66 S CA 1.540 59.720 58.200 -0.032 0.000 1.018 66 S CB -0.333 62.856 63.200 -0.018 0.000 0.876 66 S HN 0.573 nan 8.310 nan 0.000 0.448 67 K N 1.561 121.934 120.400 -0.046 0.000 2.097 67 K HA 0.079 4.397 4.320 -0.003 0.000 0.205 67 K C 2.309 178.877 176.600 -0.054 0.000 1.050 67 K CA 1.043 57.303 56.287 -0.046 0.000 0.938 67 K CB -0.370 32.103 32.500 -0.045 0.000 0.718 67 K HN 0.328 nan 8.250 nan 0.000 0.442 68 A N 0.890 123.665 122.820 -0.074 0.000 1.940 68 A HA -0.198 4.120 4.320 -0.003 0.000 0.219 68 A C 2.073 179.615 177.584 -0.071 0.000 1.176 68 A CA 1.737 53.722 52.037 -0.086 0.000 0.631 68 A CB -0.462 18.453 19.000 -0.142 0.000 0.814 68 A HN 0.211 nan 8.150 nan 0.000 0.446 69 M N -0.921 118.639 119.600 -0.067 0.000 2.248 69 M HA -0.004 4.474 4.480 -0.003 0.000 0.265 69 M C 0.619 176.896 176.300 -0.038 0.000 1.079 69 M CA 0.418 55.687 55.300 -0.053 0.000 1.150 69 M CB -0.192 32.376 32.600 -0.053 0.000 1.366 69 M HN 0.312 nan 8.290 nan 0.000 0.433 70 Q N 0.766 120.545 119.800 -0.034 0.000 2.263 70 Q HA 0.081 4.420 4.340 -0.003 0.000 0.289 70 Q C 1.072 177.059 176.000 -0.022 0.000 1.061 70 Q CA -0.078 55.709 55.803 -0.026 0.000 0.927 70 Q CB 0.796 29.519 28.738 -0.024 0.000 1.154 70 Q HN 0.386 nan 8.270 nan 0.000 0.378 71 A N 2.383 125.193 122.820 -0.017 0.000 1.972 71 A HA -0.171 4.148 4.320 -0.003 0.000 0.219 71 A C 1.984 179.562 177.584 -0.010 0.000 1.169 71 A CA 1.647 53.677 52.037 -0.013 0.000 0.635 71 A CB -0.333 18.662 19.000 -0.009 0.000 0.810 71 A HN 0.790 nan 8.150 nan 0.000 0.446 72 S N -0.963 114.730 115.700 -0.011 0.000 2.607 72 S HA 0.110 4.578 4.470 -0.003 0.000 0.224 72 S C 0.803 175.397 174.600 -0.010 0.000 0.969 72 S CA 0.574 58.768 58.200 -0.009 0.000 0.927 72 S CB -0.441 62.754 63.200 -0.009 0.000 0.772 72 S HN 0.470 nan 8.310 nan 0.000 0.533 73 S N 0.296 115.988 115.700 -0.015 0.000 2.475 73 S HA 0.347 4.815 4.470 -0.003 0.000 0.298 73 S C 0.661 175.250 174.600 -0.018 0.000 1.119 73 S CA -0.734 57.455 58.200 -0.018 0.000 1.085 73 S CB 1.372 64.557 63.200 -0.026 0.000 1.028 73 S HN 0.434 nan 8.310 nan 0.000 0.489 74 Q N 2.735 122.525 119.800 -0.016 0.000 2.436 74 Q HA 0.075 4.413 4.340 -0.003 0.000 0.209 74 Q C 0.235 176.221 176.000 -0.023 0.000 0.965 74 Q CA 0.486 56.281 55.803 -0.013 0.000 0.910 74 Q CB -0.110 28.625 28.738 -0.005 0.000 0.980 74 Q HN 0.677 nan 8.270 nan 0.000 0.491 75 I N 1.829 122.377 120.570 -0.036 0.000 2.668 75 I HA -0.104 4.065 4.170 -0.003 0.000 0.285 75 I C 1.488 177.585 176.117 -0.034 0.000 1.168 75 I CA 0.644 61.916 61.300 -0.046 0.000 1.424 75 I CB 0.655 38.621 38.000 -0.058 0.000 1.377 75 I HN 0.127 nan 8.210 nan 0.000 0.560 76 S N 4.510 120.198 115.700 -0.019 0.000 2.503 76 S HA 0.106 4.574 4.470 -0.003 0.000 0.215 76 S C 0.353 174.946 174.600 -0.012 0.000 1.003 76 S CA -0.239 57.958 58.200 -0.006 0.000 0.910 76 S CB 0.223 63.435 63.200 0.020 0.000 0.790 76 S HN 0.814 nan 8.310 nan 0.000 0.514 77 E N -0.305 119.885 120.200 -0.017 0.000 2.423 77 E HA 0.612 4.960 4.350 -0.003 0.000 0.280 77 E C -3.434 173.086 176.600 -0.134 0.000 1.030 77 E CA -2.423 53.936 56.400 -0.069 0.000 0.812 77 E CB 0.314 30.067 29.700 0.088 0.000 1.313 77 E HN -0.035 nan 8.360 nan 0.000 0.456 78 P HA 0.106 nan 4.420 nan 0.000 0.271 78 P C -0.986 176.295 177.300 -0.031 0.000 1.244 78 P CA -0.023 62.825 63.100 -0.419 0.000 0.793 78 P CB 0.342 31.466 31.700 -0.959 0.000 0.984 79 D N -0.720 119.755 120.400 0.125 0.000 2.569 79 D HA 0.447 5.086 4.640 -0.003 0.000 0.266 79 D C -0.918 175.721 176.300 0.564 0.000 1.164 79 D CA -0.577 53.653 54.000 0.383 0.000 1.071 79 D CB 0.422 41.306 40.800 0.141 0.000 1.183 79 D HN 0.505 nan 8.370 nan 0.000 0.613 80 Y N -3.890 116.709 120.300 0.497 0.000 2.625 80 Y HA 0.754 5.303 4.550 -0.002 0.000 0.338 80 Y C -0.527 175.573 175.900 0.333 0.000 1.123 80 Y CA -1.203 57.127 58.100 0.384 0.000 1.046 80 Y CB 1.504 40.165 38.460 0.336 0.000 1.299 80 Y HN 0.700 nan 8.280 nan 0.000 0.464 81 G N -0.048 109.017 108.800 0.442 0.000 2.687 81 G HA2 0.695 4.654 3.960 -0.003 0.000 0.291 81 G HA3 0.695 4.654 3.960 -0.003 0.000 0.291 81 G C -2.025 173.066 174.900 0.318 0.000 1.420 81 G CA -0.710 44.563 45.100 0.288 0.000 0.796 81 G HN 1.134 nan 8.290 nan 0.000 0.485 82 A N -0.089 122.819 122.820 0.146 0.000 2.304 82 A HA 0.762 5.081 4.320 -0.003 0.000 0.323 82 A C -0.349 177.195 177.584 -0.066 0.000 1.195 82 A CA -0.491 51.542 52.037 -0.006 0.000 0.826 82 A CB 0.637 19.608 19.000 -0.047 0.000 1.184 82 A HN 0.613 nan 8.150 nan 0.000 0.496 83 L N 3.327 124.501 121.223 -0.081 0.000 2.275 83 L HA 0.453 4.792 4.340 -0.003 0.000 0.288 83 L C -0.508 176.393 176.870 0.052 0.000 1.046 83 L CA -0.191 54.650 54.840 0.002 0.000 0.805 83 L CB 0.900 43.026 42.059 0.112 0.000 1.193 83 L HN 0.586 nan 8.230 nan 0.000 0.426 84 L N 2.028 123.282 121.223 0.052 0.000 2.334 84 L HA 0.320 4.659 4.340 -0.003 0.000 0.270 84 L C 1.128 178.098 176.870 0.167 0.000 1.018 84 L CA -0.829 54.038 54.840 0.044 0.000 0.811 84 L CB 1.559 43.584 42.059 -0.056 0.000 1.271 84 L HN 0.641 nan 8.230 nan 0.000 0.443 85 D N 0.658 121.102 120.400 0.074 0.000 2.133 85 D HA -0.281 4.357 4.640 -0.003 0.000 0.195 85 D C 1.029 177.382 176.300 0.089 0.000 0.997 85 D CA 1.847 55.880 54.000 0.055 0.000 0.840 85 D CB -0.347 40.424 40.800 -0.048 0.000 0.947 85 D HN 0.757 nan 8.370 nan 0.000 0.452 86 D N 0.067 120.474 120.400 0.011 0.000 2.378 86 D HA -0.123 4.516 4.640 -0.003 0.000 0.227 86 D C 1.858 178.091 176.300 -0.113 0.000 1.012 86 D CA 0.165 54.127 54.000 -0.063 0.000 0.905 86 D CB -0.522 40.239 40.800 -0.065 0.000 0.895 86 D HN 0.334 nan 8.370 nan 0.000 0.532 87 M N -0.790 118.791 119.600 -0.033 0.000 2.558 87 M HA 0.137 4.615 4.480 -0.003 0.000 0.255 87 M C -0.102 176.026 176.300 -0.286 0.000 1.113 87 M CA 0.253 55.478 55.300 -0.124 0.000 1.097 87 M CB 0.099 32.589 32.600 -0.184 0.000 1.426 87 M HN -0.170 nan 8.290 nan 0.000 0.488 88 F N 0.031 119.816 119.950 -0.274 0.000 2.404 88 F HA 0.374 4.899 4.527 -0.003 0.000 0.345 88 F C -0.299 175.255 175.800 -0.410 0.000 1.110 88 F CA -0.487 57.390 58.000 -0.206 0.000 1.130 88 F CB 0.521 39.452 39.000 -0.116 0.000 1.129 88 F HN -0.185 nan 8.300 nan 0.000 0.500 89 F N 0.862 120.859 119.950 0.079 0.000 2.546 89 F HA 0.364 4.889 4.527 -0.003 0.000 0.320 89 F C 0.153 175.960 175.800 0.011 0.000 1.076 89 F CA -1.168 56.824 58.000 -0.014 0.000 0.928 89 F CB 1.212 40.135 39.000 -0.129 0.000 1.189 89 F HN 0.485 nan 8.300 nan 0.000 0.465 90 H N -1.358 117.827 119.070 0.192 0.000 2.607 90 H HA 0.253 4.807 4.556 -0.003 0.000 0.367 90 H C -0.516 174.860 175.328 0.081 0.000 1.181 90 H CA -1.055 55.056 56.048 0.105 0.000 1.402 90 H CB 0.396 30.193 29.762 0.058 0.000 1.474 90 H HN 0.488 nan 8.280 nan 0.000 0.596 91 D N 0.825 121.350 120.400 0.208 0.000 2.525 91 D HA 0.117 4.756 4.640 -0.003 0.000 0.235 91 D C 1.325 177.731 176.300 0.178 0.000 1.137 91 D CA 2.084 56.158 54.000 0.123 0.000 0.868 91 D CB -0.056 40.797 40.800 0.088 0.000 1.180 91 D HN 1.028 nan 8.370 nan 0.000 0.465 92 G N 2.364 111.192 108.800 0.048 0.000 2.148 92 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.254 92 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.254 92 G C 0.390 175.275 174.900 -0.024 0.000 0.981 92 G CA 0.429 45.562 45.100 0.055 0.000 0.670 92 G HN 0.598 nan 8.290 nan 0.000 0.528 93 S N 0.547 116.105 115.700 -0.237 0.000 2.592 93 S HA 0.444 4.912 4.470 -0.003 0.000 0.271 93 S C 0.011 174.477 174.600 -0.224 0.000 1.326 93 S CA -0.421 57.571 58.200 -0.347 0.000 1.024 93 S CB 1.033 63.972 63.200 -0.435 0.000 0.921 93 S HN 0.299 nan 8.310 nan 0.000 0.527 94 D N 2.025 122.330 120.400 -0.158 0.000 2.295 94 D HA 0.284 4.923 4.640 -0.003 0.000 0.248 94 D C -0.291 175.865 176.300 -0.241 0.000 1.154 94 D CA -0.139 53.764 54.000 -0.161 0.000 0.857 94 D CB 0.450 41.214 40.800 -0.060 0.000 1.117 94 D HN 0.171 nan 8.370 nan 0.000 0.468 95 I N 4.585 124.883 120.570 -0.453 0.000 2.336 95 I HA 0.215 4.384 4.170 -0.003 0.000 0.292 95 I C -2.183 173.794 176.117 -0.233 0.000 0.991 95 I CA -2.929 58.015 61.300 -0.594 0.000 1.227 95 I CB 1.117 38.350 38.000 -1.278 0.000 1.366 95 I HN 0.006 nan 8.210 nan 0.000 0.466 96 P HA 0.147 nan 4.420 nan 0.000 0.274 96 P C 0.617 178.036 177.300 0.198 0.000 1.291 96 P CA -0.085 63.057 63.100 0.070 0.000 0.815 96 P CB 0.419 32.147 31.700 0.046 0.000 0.897 97 T N 1.151 115.865 114.554 0.267 0.000 2.803 97 T HA -0.139 4.210 4.350 -0.003 0.000 0.269 97 T C 1.057 175.905 174.700 0.248 0.000 1.052 97 T CA 1.473 63.806 62.100 0.389 0.000 1.136 97 T CB -0.473 68.579 68.868 0.306 0.000 0.864 97 T HN 0.368 nan 8.240 nan 0.000 0.467 98 D N 0.782 121.253 120.400 0.117 0.000 2.263 98 D HA -0.045 4.593 4.640 -0.003 0.000 0.208 98 D C 2.051 178.324 176.300 -0.044 0.000 0.971 98 D CA 0.548 54.575 54.000 0.044 0.000 0.867 98 D CB -0.292 40.522 40.800 0.023 0.000 0.929 98 D HN 0.333 nan 8.370 nan 0.000 0.492 99 R N -0.749 119.646 120.500 -0.174 0.000 2.285 99 R HA -0.033 4.305 4.340 -0.003 0.000 0.213 99 R C -0.114 175.808 176.300 -0.629 0.000 1.068 99 R CA 0.492 56.306 56.100 -0.478 0.000 1.004 99 R CB 0.130 29.977 30.300 -0.755 0.000 0.873 99 R HN 0.004 nan 8.270 nan 0.000 0.467 100 F N -1.924 118.072 119.950 0.077 0.000 2.639 100 F HA 0.356 4.882 4.527 -0.003 0.000 0.339 100 F C 0.965 176.791 175.800 0.042 0.000 1.071 100 F CA -1.054 56.986 58.000 0.066 0.000 0.994 100 F CB 1.109 40.155 39.000 0.078 0.000 1.341 100 F HN -0.335 nan 8.300 nan 0.000 0.498 101 I N -0.079 120.634 120.570 0.239 0.000 3.341 101 I HA 0.076 4.245 4.170 -0.003 0.000 0.243 101 I C 0.144 176.312 176.117 0.084 0.000 1.094 101 I CA 0.283 61.653 61.300 0.117 0.000 1.507 101 I CB 0.300 38.344 38.000 0.073 0.000 1.441 101 I HN 0.310 nan 8.210 nan 0.000 0.465 102 V N -0.596 119.357 119.914 0.065 0.000 2.468 102 V HA 0.435 4.553 4.120 -0.003 0.000 0.256 102 V C -2.757 173.320 176.094 -0.030 0.000 0.998 102 V CA -1.587 60.721 62.300 0.014 0.000 1.114 102 V CB -0.373 31.454 31.823 0.008 0.000 1.378 102 V HN 0.027 nan 8.190 nan 0.000 0.573 103 P HA 0.442 nan 4.420 nan 0.000 0.271 103 P C -0.567 176.589 177.300 -0.239 0.000 1.216 103 P CA 0.115 63.106 63.100 -0.182 0.000 0.776 103 P CB 1.218 32.755 31.700 -0.273 0.000 0.881 104 R N 1.883 122.239 120.500 -0.241 0.000 2.725 104 R HA 0.609 4.947 4.340 -0.003 0.000 0.277 104 R C -0.433 175.694 176.300 -0.288 0.000 0.987 104 R CA -1.075 54.885 56.100 -0.234 0.000 0.901 104 R CB 1.943 32.160 30.300 -0.139 0.000 1.207 104 R HN 0.414 nan 8.270 nan 0.000 0.463 105 I N 2.657 123.017 120.570 -0.350 0.000 2.392 105 I HA 0.259 4.427 4.170 -0.003 0.000 0.295 105 I C 0.358 176.336 176.117 -0.231 0.000 0.985 105 I CA -0.212 60.852 61.300 -0.393 0.000 1.221 105 I CB 1.551 39.069 38.000 -0.804 0.000 1.366 105 I HN 0.757 nan 8.210 nan 0.000 0.467 106 E N 5.331 125.413 120.200 -0.198 0.000 2.433 106 E HA 0.694 5.043 4.350 -0.003 0.000 0.273 106 E C -1.782 174.703 176.600 -0.190 0.000 0.950 106 E CA -0.837 55.459 56.400 -0.173 0.000 0.796 106 E CB 2.414 32.029 29.700 -0.142 0.000 1.330 106 E HN 0.169 nan 8.360 nan 0.000 0.455 107 V N 1.398 121.139 119.914 -0.290 0.000 2.378 107 V HA 0.390 4.509 4.120 -0.003 0.000 0.288 107 V C -0.443 175.326 176.094 -0.541 0.000 1.016 107 V CA -0.406 61.642 62.300 -0.420 0.000 0.840 107 V CB 0.935 32.352 31.823 -0.677 0.000 0.994 107 V HN 0.664 nan 8.190 nan 0.000 0.431 108 E N 4.464 124.587 120.200 -0.128 0.000 2.450 108 E HA 0.685 5.033 4.350 -0.003 0.000 0.272 108 E C -1.503 175.297 176.600 0.335 0.000 0.967 108 E CA -1.036 55.423 56.400 0.099 0.000 0.818 108 E CB 2.925 32.678 29.700 0.090 0.000 1.401 108 E HN 0.351 nan 8.360 nan 0.000 0.450 109 L N 0.676 122.103 121.223 0.340 0.000 2.342 109 L HA 0.764 5.103 4.340 -0.003 0.000 0.271 109 L C -0.577 176.346 176.870 0.088 0.000 1.008 109 L CA -0.892 54.038 54.840 0.150 0.000 0.818 109 L CB 1.818 43.932 42.059 0.092 0.000 1.296 109 L HN 0.601 nan 8.230 nan 0.000 0.427 110 A N 1.973 124.755 122.820 -0.063 0.000 2.355 110 A HA 0.843 5.162 4.320 -0.003 0.000 0.324 110 A C -1.366 176.108 177.584 -0.184 0.000 1.117 110 A CA -0.365 51.694 52.037 0.037 0.000 0.785 110 A CB 0.963 20.014 19.000 0.084 0.000 1.254 110 A HN 0.506 nan 8.150 nan 0.000 0.453 111 F N 1.276 121.267 119.950 0.068 0.000 2.449 111 F HA 0.469 4.994 4.527 -0.003 0.000 0.342 111 F C -0.014 175.822 175.800 0.059 0.000 1.127 111 F CA -0.675 57.352 58.000 0.044 0.000 0.975 111 F CB 2.224 41.238 39.000 0.023 0.000 1.146 111 F HN 0.241 nan 8.300 nan 0.000 0.444 112 V N 5.439 125.453 119.914 0.167 0.000 2.364 112 V HA 0.270 4.388 4.120 -0.003 0.000 0.272 112 V C 0.151 176.323 176.094 0.129 0.000 1.036 112 V CA -0.699 61.686 62.300 0.141 0.000 0.880 112 V CB 0.987 32.892 31.823 0.137 0.000 0.991 112 V HN 0.558 nan 8.190 nan 0.000 0.460 113 L N 4.022 125.311 121.223 0.109 0.000 2.349 113 L HA 0.413 4.751 4.340 -0.003 0.000 0.275 113 L C 1.373 178.276 176.870 0.055 0.000 1.115 113 L CA -0.080 54.807 54.840 0.079 0.000 0.820 113 L CB 1.118 43.218 42.059 0.069 0.000 1.135 113 L HN 0.741 nan 8.230 nan 0.000 0.445 114 A N 3.699 126.541 122.820 0.036 0.000 1.997 114 A HA 0.147 4.465 4.320 -0.003 0.000 0.212 114 A C 0.781 178.377 177.584 0.020 0.000 1.178 114 A CA 0.703 52.754 52.037 0.024 0.000 0.698 114 A CB 0.237 19.238 19.000 0.002 0.000 0.842 114 A HN 0.714 nan 8.150 nan 0.000 0.458 115 K N -0.126 120.286 120.400 0.020 0.000 2.443 115 K HA 0.444 4.762 4.320 -0.003 0.000 0.251 115 K C -3.059 173.551 176.600 0.016 0.000 0.972 115 K CA -2.341 53.955 56.287 0.016 0.000 0.833 115 K CB 2.179 34.687 32.500 0.014 0.000 1.317 115 K HN -0.021 nan 8.250 nan 0.000 0.441 116 P HA 0.180 nan 4.420 nan 0.000 0.274 116 P C -0.954 176.344 177.300 -0.002 0.000 1.237 116 P CA -0.222 62.882 63.100 0.006 0.000 0.793 116 P CB 0.714 32.415 31.700 0.002 0.000 0.977 117 L N 2.056 123.271 121.223 -0.014 0.000 2.376 117 L HA 0.540 4.878 4.340 -0.003 0.000 0.275 117 L C 0.569 177.407 176.870 -0.053 0.000 0.987 117 L CA -0.497 54.324 54.840 -0.031 0.000 0.828 117 L CB 2.022 44.057 42.059 -0.041 0.000 1.249 117 L HN 0.353 nan 8.230 nan 0.000 0.409 118 R N 1.557 122.027 120.500 -0.051 0.000 2.621 118 R HA 0.667 5.006 4.340 -0.003 0.000 0.292 118 R C -0.007 176.250 176.300 -0.073 0.000 0.969 118 R CA -0.463 55.598 56.100 -0.065 0.000 0.887 118 R CB 2.021 32.293 30.300 -0.047 0.000 1.180 118 R HN 0.719 nan 8.270 nan 0.000 0.450 119 G N 2.230 110.970 108.800 -0.100 0.000 2.553 119 G HA2 0.192 4.151 3.960 -0.003 0.000 0.278 119 G HA3 0.192 4.151 3.960 -0.003 0.000 0.278 119 G C -1.609 173.241 174.900 -0.083 0.000 1.349 119 G CA -0.846 44.192 45.100 -0.103 0.000 1.037 119 G HN 0.568 nan 8.290 nan 0.000 0.508 120 P HA 0.070 nan 4.420 nan 0.000 0.249 120 P C 0.136 177.392 177.300 -0.073 0.000 1.229 120 P CA 0.397 63.441 63.100 -0.092 0.000 0.788 120 P CB 0.470 32.119 31.700 -0.084 0.000 1.072 121 N N -0.319 118.349 118.700 -0.053 0.000 2.467 121 N HA 0.066 4.805 4.740 -0.003 0.000 0.278 121 N C -0.413 175.084 175.510 -0.022 0.000 1.306 121 N CA -0.264 52.767 53.050 -0.032 0.000 0.905 121 N CB -0.127 38.349 38.487 -0.019 0.000 1.236 121 N HN 0.079 nan 8.380 nan 0.000 0.509 122 C N 2.069 121.344 119.300 -0.041 0.000 2.632 122 C HA 0.370 4.828 4.460 -0.003 0.000 0.415 122 C C 1.276 176.248 174.990 -0.030 0.000 1.332 122 C CA 0.166 59.163 59.018 -0.036 0.000 1.874 122 C CB -0.904 26.798 27.740 -0.063 0.000 2.596 122 C HN 0.556 nan 8.230 nan 0.000 0.590 123 T N 3.506 118.051 114.554 -0.016 0.000 2.940 123 T HA 0.361 4.709 4.350 -0.003 0.000 0.288 123 T C 0.849 175.451 174.700 -0.164 0.000 1.045 123 T CA -0.699 61.365 62.100 -0.059 0.000 1.018 123 T CB 1.077 69.983 68.868 0.062 0.000 1.151 123 T HN 0.679 nan 8.240 nan 0.000 0.529 124 L N 0.279 121.273 121.223 -0.383 0.000 2.081 124 L HA 0.003 4.341 4.340 -0.003 0.000 0.212 124 L C 1.963 178.592 176.870 -0.401 0.000 1.080 124 L CA 2.003 56.547 54.840 -0.492 0.000 0.754 124 L CB -1.121 40.463 42.059 -0.792 0.000 0.893 124 L HN 0.748 nan 8.230 nan 0.000 0.433 125 F N -0.096 119.830 119.950 -0.041 0.000 2.171 125 F HA -0.175 4.351 4.527 -0.002 0.000 0.300 125 F C 2.360 178.188 175.800 0.047 0.000 1.090 125 F CA 1.280 59.267 58.000 -0.020 0.000 1.293 125 F CB -1.199 37.770 39.000 -0.053 0.000 1.013 125 F HN 0.160 nan 8.300 nan 0.000 0.486 126 D N 0.347 120.840 120.400 0.155 0.000 2.117 126 D HA -0.127 4.512 4.640 -0.003 0.000 0.197 126 D C 2.574 178.917 176.300 0.073 0.000 0.987 126 D CA 1.235 55.291 54.000 0.095 0.000 0.829 126 D CB -0.562 40.265 40.800 0.045 0.000 0.961 126 D HN 0.131 nan 8.370 nan 0.000 0.460 127 V N 0.610 120.548 119.914 0.040 0.000 2.295 127 V HA -0.270 3.848 4.120 -0.003 0.000 0.246 127 V C 2.164 178.303 176.094 0.075 0.000 1.049 127 V CA 1.385 63.686 62.300 0.002 0.000 1.024 127 V CB -0.704 31.055 31.823 -0.106 0.000 0.648 127 V HN 0.131 nan 8.190 nan 0.000 0.447 128 Y N 1.144 121.446 120.300 0.003 0.000 2.165 128 Y HA -0.201 4.347 4.550 -0.003 0.000 0.286 128 Y C 2.605 178.539 175.900 0.058 0.000 1.155 128 Y CA 1.840 59.977 58.100 0.062 0.000 1.164 128 Y CB -0.531 37.976 38.460 0.078 0.000 0.978 128 Y HN 0.307 nan 8.280 nan 0.000 0.513 129 N N -0.600 118.222 118.700 0.202 0.000 2.244 129 N HA -0.103 4.636 4.740 -0.003 0.000 0.183 129 N C 1.762 177.310 175.510 0.063 0.000 1.016 129 N CA 1.258 54.378 53.050 0.117 0.000 0.866 129 N CB -0.409 38.139 38.487 0.101 0.000 0.980 129 N HN 0.359 nan 8.380 nan 0.000 0.430 130 A N -0.266 122.586 122.820 0.053 0.000 2.178 130 A HA 0.114 4.432 4.320 -0.003 0.000 0.211 130 A C 0.841 178.440 177.584 0.024 0.000 1.157 130 A CA 0.258 52.314 52.037 0.031 0.000 0.780 130 A CB -0.089 18.926 19.000 0.026 0.000 0.828 130 A HN 0.079 nan 8.150 nan 0.000 0.476 131 T N 0.692 115.258 114.554 0.021 0.000 2.794 131 T HA 0.194 4.542 4.350 -0.003 0.000 0.296 131 T C 0.538 175.202 174.700 -0.060 0.000 0.949 131 T CA -0.105 62.010 62.100 0.025 0.000 1.101 131 T CB 1.307 70.219 68.868 0.073 0.000 0.905 131 T HN 0.253 nan 8.240 nan 0.000 0.516 132 D N 1.735 122.097 120.400 -0.063 0.000 2.144 132 D HA 0.053 4.691 4.640 -0.003 0.000 0.207 132 D C -0.341 175.613 176.300 -0.577 0.000 0.970 132 D CA 1.255 55.118 54.000 -0.228 0.000 0.853 132 D CB 0.317 41.104 40.800 -0.023 0.000 1.007 132 D HN 0.571 nan 8.370 nan 0.000 0.469 133 Y N -1.309 118.975 120.300 -0.026 0.000 2.562 133 Y HA 0.455 5.004 4.550 -0.002 0.000 0.345 133 Y C -0.443 175.378 175.900 -0.133 0.000 1.045 133 Y CA -1.094 56.966 58.100 -0.067 0.000 1.028 133 Y CB 2.049 40.472 38.460 -0.060 0.000 1.297 133 Y HN -0.417 nan 8.280 nan 0.000 0.463 134 V N 3.707 123.594 119.914 -0.046 0.000 2.547 134 V HA 0.568 4.686 4.120 -0.003 0.000 0.299 134 V C -0.893 175.107 176.094 -0.158 0.000 1.040 134 V CA -0.652 61.479 62.300 -0.282 0.000 0.913 134 V CB 1.801 33.362 31.823 -0.436 0.000 0.992 134 V HN 0.588 nan 8.190 nan 0.000 0.449 135 I N 6.148 126.597 120.570 -0.201 0.000 2.656 135 I HA 0.612 4.780 4.170 -0.003 0.000 0.292 135 I C -2.718 173.267 176.117 -0.220 0.000 1.144 135 I CA -2.161 59.040 61.300 -0.165 0.000 1.038 135 I CB 2.987 40.924 38.000 -0.105 0.000 1.244 135 I HN 0.426 nan 8.210 nan 0.000 0.420 136 P HA 0.335 nan 4.420 nan 0.000 0.266 136 P C -1.556 175.586 177.300 -0.265 0.000 1.195 136 P CA -0.096 62.659 63.100 -0.577 0.000 0.768 136 P CB 0.553 31.520 31.700 -1.221 0.000 0.838 137 A N 3.291 126.054 122.820 -0.095 0.000 2.459 137 A HA 0.577 4.895 4.320 -0.003 0.000 0.296 137 A C -1.079 176.540 177.584 0.059 0.000 1.039 137 A CA -0.646 51.394 52.037 0.005 0.000 0.698 137 A CB 0.828 19.848 19.000 0.033 0.000 1.261 137 A HN 0.393 nan 8.150 nan 0.000 0.405 138 L N 1.372 122.611 121.223 0.025 0.000 2.334 138 L HA 0.550 4.889 4.340 -0.003 0.000 0.277 138 L C 0.472 177.297 176.870 -0.075 0.000 1.075 138 L CA -0.423 54.402 54.840 -0.025 0.000 0.804 138 L CB 1.463 43.490 42.059 -0.054 0.000 1.174 138 L HN 0.855 nan 8.230 nan 0.000 0.438 139 E N 2.578 122.717 120.200 -0.102 0.000 2.166 139 E HA 0.378 4.727 4.350 -0.003 0.000 0.275 139 E C -1.377 175.121 176.600 -0.170 0.000 0.941 139 E CA -0.743 55.582 56.400 -0.124 0.000 0.784 139 E CB 2.050 31.696 29.700 -0.091 0.000 1.115 139 E HN 0.470 nan 8.360 nan 0.000 0.399 140 L N 7.339 128.446 121.223 -0.193 0.000 2.255 140 L HA 0.433 4.771 4.340 -0.003 0.000 0.289 140 L C -0.474 176.266 176.870 -0.217 0.000 1.046 140 L CA -0.471 54.214 54.840 -0.258 0.000 0.816 140 L CB 0.335 42.184 42.059 -0.351 0.000 1.197 140 L HN 0.541 nan 8.230 nan 0.000 0.427 141 I N 1.119 121.577 120.570 -0.186 0.000 2.707 141 I HA 0.716 4.884 4.170 -0.003 0.000 0.309 141 I C -0.958 175.099 176.117 -0.100 0.000 1.001 141 I CA -0.581 60.650 61.300 -0.114 0.000 1.129 141 I CB 1.956 39.908 38.000 -0.080 0.000 1.308 141 I HN 0.420 nan 8.210 nan 0.000 0.466 142 D N 2.044 122.429 120.400 -0.025 0.000 2.677 142 D HA 0.770 5.409 4.640 -0.003 0.000 0.298 142 D C -1.830 174.498 176.300 0.048 0.000 1.250 142 D CA -0.450 53.563 54.000 0.021 0.000 0.888 142 D CB 2.549 43.413 40.800 0.105 0.000 1.397 142 D HN 0.942 nan 8.370 nan 0.000 0.461 143 A N 1.080 123.932 122.820 0.054 0.000 2.385 143 A HA 0.562 4.881 4.320 -0.003 0.000 0.290 143 A C -0.100 177.502 177.584 0.030 0.000 1.094 143 A CA -0.441 51.621 52.037 0.041 0.000 0.729 143 A CB 1.386 20.396 19.000 0.017 0.000 1.194 143 A HN 0.372 nan 8.150 nan 0.000 0.442 144 R N 0.356 120.878 120.500 0.037 0.000 2.276 144 R HA 0.173 4.511 4.340 -0.003 0.000 0.196 144 R C -0.098 176.147 176.300 -0.091 0.000 0.961 144 R CA 0.645 56.736 56.100 -0.016 0.000 1.024 144 R CB -0.231 30.065 30.300 -0.008 0.000 0.940 144 R HN 0.692 nan 8.270 nan 0.000 0.480 145 C N 0.177 119.438 119.300 -0.065 0.000 2.358 145 C HA 0.363 4.821 4.460 -0.003 0.000 0.342 145 C C 0.145 175.096 174.990 -0.064 0.000 1.234 145 C CA -1.207 57.770 59.018 -0.068 0.000 1.969 145 C CB 0.579 28.321 27.740 0.003 0.000 2.346 145 C HN 0.484 nan 8.230 nan 0.000 0.525 146 H N 1.525 120.604 119.070 0.015 0.000 3.001 146 H HA -0.030 4.524 4.556 -0.003 0.000 0.334 146 H C 1.199 176.536 175.328 0.016 0.000 1.034 146 H CA 0.803 56.859 56.048 0.014 0.000 1.420 146 H CB 0.605 30.373 29.762 0.010 0.000 1.405 146 H HN 0.661 nan 8.280 nan 0.000 0.593 147 N N 2.159 120.947 118.700 0.146 0.000 2.290 147 N HA -0.015 4.723 4.740 -0.003 0.000 0.179 147 N C -0.487 175.066 175.510 0.072 0.000 1.016 147 N CA 0.680 53.780 53.050 0.084 0.000 0.871 147 N CB 0.390 38.910 38.487 0.054 0.000 0.987 147 N HN 0.443 nan 8.380 nan 0.000 0.431 148 I N 0.768 121.381 120.570 0.072 0.000 2.389 148 I HA 0.130 4.299 4.170 -0.003 0.000 0.288 148 I C -0.745 175.372 176.117 -0.001 0.000 0.999 148 I CA -0.851 60.467 61.300 0.030 0.000 1.129 148 I CB 1.539 39.546 38.000 0.011 0.000 1.288 148 I HN -0.012 nan 8.210 nan 0.000 0.444 149 D N 8.651 129.048 120.400 -0.006 0.000 2.451 149 D HA 0.095 4.733 4.640 -0.003 0.000 0.254 149 D C -1.745 174.490 176.300 -0.108 0.000 1.204 149 D CA -0.544 53.429 54.000 -0.046 0.000 0.896 149 D CB 0.613 41.404 40.800 -0.014 0.000 1.136 149 D HN 0.250 nan 8.370 nan 0.000 0.499 156 R N 0.459 120.993 120.500 0.056 0.000 2.827 156 R HA 0.400 4.738 4.340 -0.003 0.000 0.269 156 R C 0.401 176.738 176.300 0.061 0.000 1.048 156 R CA 0.143 56.282 56.100 0.064 0.000 1.173 156 R CB 0.503 30.833 30.300 0.050 0.000 1.070 156 R HN 0.351 nan 8.270 nan 0.000 0.498 157 K N -0.203 120.246 120.400 0.082 0.000 2.331 157 K HA 0.161 4.479 4.320 -0.003 0.000 0.238 157 K C 0.707 177.291 176.600 -0.027 0.000 1.058 157 K CA -0.754 55.569 56.287 0.059 0.000 0.871 157 K CB 1.460 34.083 32.500 0.205 0.000 1.292 157 K HN 0.195 nan 8.250 nan 0.000 0.470 158 V N 0.949 120.752 119.914 -0.185 0.000 2.469 158 V HA -0.219 3.900 4.120 -0.003 0.000 0.251 158 V C 1.436 177.353 176.094 -0.295 0.000 1.064 158 V CA 1.912 64.040 62.300 -0.287 0.000 1.066 158 V CB -0.479 31.101 31.823 -0.405 0.000 0.667 158 V HN 0.663 nan 8.190 nan 0.000 0.461 159 F N 0.648 120.576 119.950 -0.037 0.000 2.171 159 F HA -0.103 4.423 4.527 -0.003 0.000 0.300 159 F C 2.323 178.084 175.800 -0.065 0.000 1.090 159 F CA 1.688 59.651 58.000 -0.062 0.000 1.293 159 F CB -0.776 38.214 39.000 -0.015 0.000 1.013 159 F HN 0.252 nan 8.300 nan 0.000 0.486 160 D N -0.214 120.269 120.400 0.139 0.000 2.084 160 D HA -0.122 4.517 4.640 -0.003 0.000 0.196 160 D C 2.259 178.568 176.300 0.016 0.000 0.985 160 D CA 1.992 56.036 54.000 0.074 0.000 0.826 160 D CB -0.913 39.934 40.800 0.079 0.000 0.978 160 D HN 0.198 nan 8.370 nan 0.000 0.456 161 T N 1.858 116.405 114.554 -0.013 0.000 2.635 161 T HA -0.148 4.201 4.350 -0.003 0.000 0.267 161 T C 2.287 176.946 174.700 -0.069 0.000 1.040 161 T CA 0.877 62.958 62.100 -0.032 0.000 1.156 161 T CB -0.341 68.497 68.868 -0.050 0.000 0.863 161 T HN 0.152 nan 8.240 nan 0.000 0.430 162 I N 0.928 121.401 120.570 -0.162 0.000 2.202 162 I HA -0.163 4.005 4.170 -0.003 0.000 0.242 162 I C 2.753 178.719 176.117 -0.252 0.000 1.091 162 I CA 0.948 62.050 61.300 -0.330 0.000 1.368 162 I CB -0.398 37.221 38.000 -0.635 0.000 1.058 162 I HN 0.184 nan 8.210 nan 0.000 0.410 163 S N 0.019 115.632 115.700 -0.144 0.000 2.370 163 S HA -0.231 4.237 4.470 -0.003 0.000 0.226 163 S C 1.348 175.987 174.600 0.064 0.000 1.033 163 S CA 1.364 59.530 58.200 -0.057 0.000 1.011 163 S CB -0.375 62.808 63.200 -0.029 0.000 0.852 163 S HN 0.401 nan 8.310 nan 0.000 0.457 164 D N 1.803 122.251 120.400 0.079 0.000 2.644 164 D HA 0.017 4.655 4.640 -0.003 0.000 0.252 164 D C 0.283 176.788 176.300 0.342 0.000 1.254 164 D CA -0.051 54.086 54.000 0.229 0.000 0.884 164 D CB -1.386 39.489 40.800 0.124 0.000 1.034 164 D HN 0.143 nan 8.370 nan 0.000 0.473 165 N N 0.984 119.859 118.700 0.290 0.000 2.708 165 N HA -0.333 4.406 4.740 -0.003 0.000 0.251 165 N C 0.180 175.722 175.510 0.053 0.000 1.017 165 N CA 1.036 54.154 53.050 0.114 0.000 0.742 165 N CB -1.411 37.042 38.487 -0.056 0.000 0.943 165 N HN 0.354 nan 8.380 nan 0.000 0.539 166 A N -1.241 121.592 122.820 0.021 0.000 2.832 166 A HA 0.120 4.439 4.320 -0.003 0.000 0.280 166 A C 1.589 179.188 177.584 0.024 0.000 1.464 166 A CA 1.863 53.905 52.037 0.007 0.000 0.804 166 A CB -2.178 16.844 19.000 0.037 0.000 1.020 166 A HN 2.316 nan 8.150 nan 0.000 0.563 167 A N -2.749 120.099 122.820 0.046 0.000 2.899 167 A HA -0.228 4.090 4.320 -0.003 0.000 0.257 167 A C 0.283 177.884 177.584 0.028 0.000 1.335 167 A CA 1.278 53.342 52.037 0.045 0.000 0.924 167 A CB -2.493 16.514 19.000 0.012 0.000 1.105 167 A HN 1.795 nan 8.150 nan 0.000 0.765 168 N N -0.680 118.030 118.700 0.017 0.000 2.441 168 N HA 0.530 5.269 4.740 -0.003 0.000 0.251 168 N C 0.976 176.486 175.510 0.001 0.000 1.242 168 N CA 0.962 54.000 53.050 -0.020 0.000 0.898 168 N CB 1.056 39.512 38.487 -0.053 0.000 1.100 168 N HN 1.082 nan 8.380 nan 0.000 0.443 169 A N -0.003 122.814 122.820 -0.005 0.000 1.519 169 A HA 0.467 4.785 4.320 -0.003 0.000 0.210 169 A C 0.488 178.146 177.584 0.123 0.000 1.889 169 A CA 0.606 52.709 52.037 0.110 0.000 1.478 169 A CB -0.146 18.922 19.000 0.113 0.000 1.432 169 A HN 0.677 nan 8.150 nan 0.000 0.340 170 G N -0.893 107.888 108.800 -0.031 0.000 2.690 170 G HA2 0.579 4.538 3.960 -0.003 0.000 0.293 170 G HA3 0.579 4.538 3.960 -0.003 0.000 0.293 170 G C -1.766 173.047 174.900 -0.145 0.000 1.399 170 G CA -0.274 44.839 45.100 0.021 0.000 0.890 170 G HN 0.753 nan 8.290 nan 0.000 0.485 171 V N 0.699 120.491 119.914 -0.202 0.000 2.760 171 V HA 0.558 4.676 4.120 -0.003 0.000 0.309 171 V C -0.748 175.292 176.094 -0.090 0.000 1.077 171 V CA -0.547 61.567 62.300 -0.311 0.000 0.910 171 V CB 1.868 33.181 31.823 -0.850 0.000 1.008 171 V HN 0.679 nan 8.190 nan 0.000 0.424 172 I N 5.238 125.790 120.570 -0.029 0.000 2.439 172 I HA 0.464 4.633 4.170 -0.003 0.000 0.283 172 I C -0.615 175.531 176.117 0.048 0.000 1.023 172 I CA -0.299 61.029 61.300 0.047 0.000 1.100 172 I CB 1.605 39.600 38.000 -0.007 0.000 1.238 172 I HN 0.317 nan 8.210 nan 0.000 0.445 173 L N 5.447 126.728 121.223 0.098 0.000 2.360 173 L HA 0.939 5.277 4.340 -0.003 0.000 0.271 173 L C 0.632 177.516 176.870 0.023 0.000 1.057 173 L CA -0.384 54.492 54.840 0.059 0.000 0.803 173 L CB 1.558 43.675 42.059 0.098 0.000 1.207 173 L HN 0.796 nan 8.230 nan 0.000 0.445 174 G N -0.313 108.464 108.800 -0.038 0.000 2.430 174 G HA2 0.553 4.511 3.960 -0.003 0.000 0.300 174 G HA3 0.553 4.511 3.960 -0.003 0.000 0.300 174 G C -0.583 174.252 174.900 -0.108 0.000 1.330 174 G CA 0.144 45.215 45.100 -0.047 0.000 0.813 174 G HN 1.026 nan 8.290 nan 0.000 0.487 175 G N -0.696 108.055 108.800 -0.082 0.000 2.568 175 G HA2 0.134 4.092 3.960 -0.003 0.000 0.222 175 G HA3 0.134 4.092 3.960 -0.003 0.000 0.222 175 G C 0.060 174.910 174.900 -0.083 0.000 1.321 175 G CA 0.374 45.418 45.100 -0.093 0.000 0.893 175 G HN 1.144 nan 8.290 nan 0.000 0.569 176 R N 1.655 122.106 120.500 -0.081 0.000 2.229 176 R HA 0.520 4.858 4.340 -0.003 0.000 0.328 176 R C -2.147 174.110 176.300 -0.071 0.000 1.009 176 R CA -1.579 54.486 56.100 -0.058 0.000 0.864 176 R CB 1.265 31.552 30.300 -0.023 0.000 1.085 176 R HN 0.457 nan 8.270 nan 0.000 0.453 177 P HA 0.151 nan 4.420 nan 0.000 0.280 177 P C -0.678 176.663 177.300 0.069 0.000 1.244 177 P CA -0.128 62.933 63.100 -0.065 0.000 0.784 177 P CB 0.891 32.431 31.700 -0.266 0.000 0.913 178 I N -0.832 119.825 120.570 0.145 0.000 2.828 178 I HA 0.554 4.722 4.170 -0.003 0.000 0.302 178 I C -0.332 175.869 176.117 0.139 0.000 1.101 178 I CA -1.557 59.832 61.300 0.149 0.000 1.031 178 I CB 2.218 40.249 38.000 0.051 0.000 1.231 178 I HN -0.095 nan 8.210 nan 0.000 0.427 179 K N 4.448 124.876 120.400 0.048 0.000 2.382 179 K HA 0.238 4.556 4.320 -0.003 0.000 0.275 179 K C -1.708 174.858 176.600 -0.058 0.000 1.009 179 K CA -1.892 54.330 56.287 -0.109 0.000 0.970 179 K CB 0.751 33.192 32.500 -0.099 0.000 0.934 179 K HN 0.453 nan 8.250 nan 0.000 0.479 180 P HA -0.160 nan 4.420 nan 0.000 0.219 180 P C 0.059 177.406 177.300 0.078 0.000 1.146 180 P CA 1.339 64.363 63.100 -0.127 0.000 0.808 180 P CB 0.320 31.811 31.700 -0.348 0.000 0.779 181 D N -0.481 119.994 120.400 0.126 0.000 2.340 181 D HA -0.059 4.579 4.640 -0.003 0.000 0.220 181 D C 1.811 178.188 176.300 0.129 0.000 1.039 181 D CA 0.339 54.456 54.000 0.196 0.000 0.866 181 D CB 0.108 41.009 40.800 0.168 0.000 0.913 181 D HN 0.265 nan 8.370 nan 0.000 0.523 182 E N 0.819 121.073 120.200 0.090 0.000 2.072 182 E HA -0.110 4.239 4.350 -0.003 0.000 0.191 182 E C 0.410 177.059 176.600 0.081 0.000 0.985 182 E CA 0.980 57.423 56.400 0.072 0.000 0.801 182 E CB 0.147 29.880 29.700 0.056 0.000 0.750 182 E HN 0.259 nan 8.360 nan 0.000 0.452 183 L N -2.756 118.525 121.223 0.096 0.000 2.502 183 L HA 0.521 4.859 4.340 -0.003 0.000 0.253 183 L C -0.918 176.033 176.870 0.135 0.000 1.070 183 L CA -1.287 53.613 54.840 0.101 0.000 0.871 183 L CB 0.551 42.659 42.059 0.082 0.000 1.487 183 L HN -0.331 nan 8.230 nan 0.000 0.408 184 D N 0.571 121.057 120.400 0.143 0.000 2.342 184 D HA 0.245 4.884 4.640 -0.003 0.000 0.260 184 D C 1.002 177.372 176.300 0.118 0.000 1.278 184 D CA 0.245 54.347 54.000 0.170 0.000 0.910 184 D CB 0.749 41.683 40.800 0.222 0.000 1.079 184 D HN 0.667 nan 8.370 nan 0.000 0.496 185 L N 3.665 124.929 121.223 0.068 0.000 2.191 185 L HA -0.145 4.194 4.340 -0.003 0.000 0.212 185 L C 2.354 179.115 176.870 -0.183 0.000 1.103 185 L CA 0.771 55.586 54.840 -0.042 0.000 0.769 185 L CB -0.232 41.818 42.059 -0.015 0.000 0.908 185 L HN 0.356 nan 8.230 nan 0.000 0.438 186 R N -0.777 119.564 120.500 -0.266 0.000 2.120 186 R HA -0.172 4.166 4.340 -0.003 0.000 0.234 186 R C 1.475 177.470 176.300 -0.509 0.000 1.123 186 R CA 1.571 57.414 56.100 -0.428 0.000 0.975 186 R CB -0.217 29.830 30.300 -0.421 0.000 0.866 186 R HN 0.399 nan 8.270 nan 0.000 0.446 187 W N 0.564 121.791 121.300 -0.123 0.000 3.239 187 W HA 0.296 4.954 4.660 -0.003 0.000 0.348 187 W C -0.114 176.353 176.519 -0.087 0.000 1.183 187 W CA -0.734 56.554 57.345 -0.095 0.000 1.819 187 W CB 0.266 29.698 29.460 -0.048 0.000 1.091 187 W HN -0.124 nan 8.180 nan 0.000 0.629 188 I N 2.402 122.993 120.570 0.034 0.000 2.683 188 I HA -0.055 4.113 4.170 -0.003 0.000 0.286 188 I C 0.992 177.088 176.117 -0.034 0.000 1.175 188 I CA 0.761 62.088 61.300 0.045 0.000 1.429 188 I CB 0.250 38.273 38.000 0.039 0.000 1.371 188 I HN -0.124 nan 8.210 nan 0.000 0.569 189 S N 5.073 120.837 115.700 0.107 0.000 2.632 189 S HA 0.956 5.424 4.470 -0.003 0.000 0.289 189 S C -0.779 173.924 174.600 0.171 0.000 1.115 189 S CA -0.767 57.499 58.200 0.110 0.000 0.889 189 S CB 2.390 65.666 63.200 0.125 0.000 1.116 189 S HN 0.814 nan 8.310 nan 0.000 0.486 190 A N 0.873 123.783 122.820 0.150 0.000 2.572 190 A HA 0.760 5.078 4.320 -0.003 0.000 0.295 190 A C -1.566 175.999 177.584 -0.032 0.000 1.072 190 A CA -0.908 51.093 52.037 -0.060 0.000 0.691 190 A CB 1.131 19.831 19.000 -0.498 0.000 1.291 190 A HN 0.887 nan 8.150 nan 0.000 0.404 191 L N 1.991 123.200 121.223 -0.024 0.000 2.325 191 L HA 0.547 4.886 4.340 -0.003 0.000 0.281 191 L C -0.080 176.782 176.870 -0.012 0.000 1.004 191 L CA -0.196 54.620 54.840 -0.040 0.000 0.823 191 L CB 1.731 43.794 42.059 0.007 0.000 1.236 191 L HN 0.823 nan 8.230 nan 0.000 0.415 192 M N 4.192 123.741 119.600 -0.084 0.000 2.069 192 M HA 0.379 4.857 4.480 -0.003 0.000 0.349 192 M C -1.445 174.850 176.300 -0.007 0.000 1.194 192 M CA -0.311 55.002 55.300 0.022 0.000 1.081 192 M CB 0.391 32.996 32.600 0.008 0.000 1.500 192 M HN 0.422 nan 8.290 nan 0.000 0.438 193 Y N 3.776 124.120 120.300 0.073 0.000 2.310 193 Y HA 0.497 5.045 4.550 -0.003 0.000 0.326 193 Y C 0.129 175.988 175.900 -0.068 0.000 1.151 193 Y CA -0.538 57.570 58.100 0.014 0.000 1.195 193 Y CB 1.063 39.539 38.460 0.027 0.000 1.210 193 Y HN 0.565 nan 8.280 nan 0.000 0.483 194 R N 2.596 123.054 120.500 -0.069 0.000 2.532 194 R HA 0.273 4.611 4.340 -0.003 0.000 0.297 194 R C -0.769 175.395 176.300 -0.226 0.000 0.984 194 R CA -0.545 55.301 56.100 -0.425 0.000 0.884 194 R CB 0.619 30.496 30.300 -0.706 0.000 1.182 194 R HN 0.902 nan 8.270 nan 0.000 0.442 195 N N 2.726 121.303 118.700 -0.205 0.000 2.721 195 N HA -0.214 4.524 4.740 -0.003 0.000 0.249 195 N C 0.528 176.017 175.510 -0.035 0.000 1.072 195 N CA 1.730 54.718 53.050 -0.103 0.000 0.710 195 N CB -1.080 37.339 38.487 -0.113 0.000 0.993 195 N HN 1.093 nan 8.380 nan 0.000 0.547 196 G N -3.128 105.684 108.800 0.019 0.000 2.176 196 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.253 196 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.253 196 G C -0.092 174.922 174.900 0.190 0.000 0.979 196 G CA 0.320 45.463 45.100 0.071 0.000 0.641 196 G HN 0.513 nan 8.290 nan 0.000 0.530 197 V N 1.512 121.508 119.914 0.137 0.000 2.604 197 V HA 0.555 4.673 4.120 -0.003 0.000 0.305 197 V C 0.660 176.694 176.094 -0.099 0.000 1.043 197 V CA -0.934 61.389 62.300 0.039 0.000 0.888 197 V CB 1.915 33.724 31.823 -0.024 0.000 0.995 197 V HN 0.293 nan 8.190 nan 0.000 0.429 198 I N 4.054 124.439 120.570 -0.309 0.000 2.436 198 I HA 0.156 4.324 4.170 -0.003 0.000 0.289 198 I C 1.172 177.152 176.117 -0.227 0.000 1.083 198 I CA 0.143 61.155 61.300 -0.480 0.000 1.372 198 I CB 0.719 38.385 38.000 -0.557 0.000 1.408 198 I HN 0.701 nan 8.210 nan 0.000 0.516 199 E N 4.617 124.716 120.200 -0.170 0.000 2.251 199 E HA 0.130 4.478 4.350 -0.003 0.000 0.194 199 E C 0.081 176.632 176.600 -0.082 0.000 0.964 199 E CA 0.693 57.035 56.400 -0.097 0.000 0.868 199 E CB 0.619 30.284 29.700 -0.058 0.000 0.828 199 E HN 0.560 nan 8.360 nan 0.000 0.481 200 E N 0.297 120.440 120.200 -0.094 0.000 2.390 200 E HA 0.302 4.651 4.350 -0.003 0.000 0.277 200 E C -0.474 176.072 176.600 -0.090 0.000 0.939 200 E CA -0.339 56.015 56.400 -0.076 0.000 0.769 200 E CB 2.158 31.820 29.700 -0.063 0.000 1.251 200 E HN 0.054 nan 8.360 nan 0.000 0.450 201 T N -1.895 112.625 114.554 -0.056 0.000 2.901 201 T HA 0.923 5.271 4.350 -0.003 0.000 0.293 201 T C 0.091 174.810 174.700 0.032 0.000 1.084 201 T CA -0.652 61.431 62.100 -0.027 0.000 1.008 201 T CB 2.320 71.176 68.868 -0.020 0.000 1.170 201 T HN 0.556 nan 8.240 nan 0.000 0.509 202 G N -0.292 108.578 108.800 0.116 0.000 2.576 202 G HA2 0.573 4.532 3.960 -0.003 0.000 0.290 202 G HA3 0.573 4.532 3.960 -0.003 0.000 0.290 202 G C -1.917 173.140 174.900 0.261 0.000 1.442 202 G CA -0.654 44.590 45.100 0.240 0.000 0.792 202 G HN 0.978 nan 8.290 nan 0.000 0.491 203 V N 0.380 120.322 119.914 0.047 0.000 2.735 203 V HA 0.620 4.738 4.120 -0.003 0.000 0.310 203 V C 1.258 176.898 176.094 -0.756 0.000 1.061 203 V CA 0.079 62.190 62.300 -0.315 0.000 0.913 203 V CB 1.484 33.148 31.823 -0.264 0.000 1.005 203 V HN 1.396 nan 8.190 nan 0.000 0.428 204 A N 2.832 124.969 122.820 -1.138 0.000 2.070 204 A HA -0.007 4.311 4.320 -0.003 0.000 0.220 204 A C 2.148 179.405 177.584 -0.544 0.000 1.159 204 A CA 1.849 53.193 52.037 -1.156 0.000 0.656 204 A CB -0.406 18.113 19.000 -0.801 0.000 0.800 204 A HN 1.303 nan 8.150 nan 0.000 0.453 205 A N -0.403 122.103 122.820 -0.524 0.000 2.125 205 A HA 0.138 4.456 4.320 -0.003 0.000 0.219 205 A C 2.213 179.645 177.584 -0.252 0.000 1.156 205 A CA 1.515 53.311 52.037 -0.402 0.000 0.671 205 A CB -1.140 17.533 19.000 -0.545 0.000 0.794 205 A HN 0.748 nan 8.150 nan 0.000 0.459 206 G N -0.737 107.930 108.800 -0.222 0.000 2.498 206 G HA2 0.088 4.046 3.960 -0.003 0.000 0.219 206 G HA3 0.088 4.046 3.960 -0.003 0.000 0.219 206 G C 0.527 175.411 174.900 -0.026 0.000 1.119 206 G CA 0.875 45.922 45.100 -0.087 0.000 0.766 206 G HN 0.326 nan 8.290 nan 0.000 0.552 207 V N 1.972 121.873 119.914 -0.021 0.000 2.299 207 V HA 0.279 4.398 4.120 -0.003 0.000 0.255 207 V C 0.767 176.849 176.094 -0.020 0.000 1.100 207 V CA -0.298 62.014 62.300 0.019 0.000 0.938 207 V CB -0.100 31.783 31.823 0.100 0.000 1.139 207 V HN 0.429 nan 8.190 nan 0.000 0.490 208 L N 3.986 125.182 121.223 -0.046 0.000 4.040 208 L HA -0.324 4.014 4.340 -0.003 0.000 0.410 208 L C 1.283 178.132 176.870 -0.035 0.000 1.187 208 L CA 0.508 55.313 54.840 -0.059 0.000 0.956 208 L CB -1.883 40.129 42.059 -0.079 0.000 2.022 208 L HN 0.840 nan 8.230 nan 0.000 0.897 209 N N -1.899 116.771 118.700 -0.049 0.000 2.951 209 N HA -0.231 4.508 4.740 -0.003 0.000 0.218 209 N C 0.278 175.787 175.510 -0.001 0.000 0.858 209 N CA 2.033 55.054 53.050 -0.047 0.000 1.050 209 N CB -0.738 37.736 38.487 -0.021 0.000 1.012 209 N HN 0.781 nan 8.380 nan 0.000 0.611 210 H N -0.882 118.147 119.070 -0.070 0.000 3.154 210 H HA 0.163 4.718 4.556 -0.002 0.000 0.330 210 H C -2.319 173.011 175.328 0.004 0.000 1.033 210 H CA -0.753 55.276 56.048 -0.031 0.000 1.393 210 H CB 1.718 31.470 29.762 -0.016 0.000 1.951 210 H HN -0.233 nan 8.280 nan 0.000 0.466 211 P HA -0.052 nan 4.420 nan 0.000 0.228 211 P C 0.933 178.401 177.300 0.280 0.000 1.151 211 P CA 1.174 64.426 63.100 0.253 0.000 0.770 211 P CB 0.136 31.993 31.700 0.262 0.000 0.786 212 A N -0.476 122.553 122.820 0.349 0.000 2.123 212 A HA -0.054 4.264 4.320 -0.003 0.000 0.214 212 A C 2.108 179.553 177.584 -0.233 0.000 1.152 212 A CA 0.587 52.474 52.037 -0.249 0.000 0.728 212 A CB -0.934 18.055 19.000 -0.018 0.000 0.814 212 A HN 0.063 nan 8.150 nan 0.000 0.464 213 N N 0.929 119.586 118.700 -0.072 0.000 2.104 213 N HA -0.137 4.602 4.740 -0.003 0.000 0.190 213 N C 1.837 177.322 175.510 -0.042 0.000 1.024 213 N CA 1.599 54.598 53.050 -0.085 0.000 0.853 213 N CB -0.697 37.761 38.487 -0.049 0.000 1.008 213 N HN 0.462 nan 8.380 nan 0.000 0.424 214 G N 0.540 109.317 108.800 -0.039 0.000 2.448 214 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.219 214 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.219 214 G C 1.683 176.646 174.900 0.105 0.000 1.127 214 G CA 0.751 45.875 45.100 0.040 0.000 0.766 214 G HN 0.205 nan 8.290 nan 0.000 0.552 215 V N 1.406 121.269 119.914 -0.085 0.000 2.358 215 V HA -0.117 4.001 4.120 -0.003 0.000 0.246 215 V C 3.284 179.334 176.094 -0.073 0.000 1.047 215 V CA 1.949 64.174 62.300 -0.124 0.000 1.035 215 V CB -0.902 30.718 31.823 -0.337 0.000 0.658 215 V HN 0.455 nan 8.190 nan 0.000 0.452 216 A N -0.679 122.099 122.820 -0.071 0.000 1.902 216 A HA -0.279 4.040 4.320 -0.003 0.000 0.217 216 A C 1.970 179.552 177.584 -0.004 0.000 1.181 216 A CA 1.902 53.908 52.037 -0.053 0.000 0.623 216 A CB -0.977 17.983 19.000 -0.067 0.000 0.818 216 A HN 0.739 nan 8.150 nan 0.000 0.443 217 W N 0.515 121.739 121.300 -0.126 0.000 2.335 217 W HA -0.210 4.449 4.660 -0.003 0.000 0.311 217 W C 1.710 178.143 176.519 -0.143 0.000 1.213 217 W CA 2.015 59.297 57.345 -0.106 0.000 1.274 217 W CB -0.333 29.083 29.460 -0.072 0.000 1.148 217 W HN 0.305 nan 8.180 nan 0.000 0.498 218 L N 1.711 122.915 121.223 -0.033 0.000 2.027 218 L HA -0.007 4.331 4.340 -0.003 0.000 0.206 218 L C 2.478 179.052 176.870 -0.493 0.000 1.074 218 L CA 2.880 57.487 54.840 -0.389 0.000 0.745 218 L CB -1.556 40.429 42.059 -0.123 0.000 0.898 218 L HN 0.073 nan 8.230 nan 0.000 0.433 219 A N -0.186 122.454 122.820 -0.300 0.000 1.908 219 A HA -0.244 4.075 4.320 -0.003 0.000 0.218 219 A C 2.069 179.481 177.584 -0.287 0.000 1.181 219 A CA 1.962 53.840 52.037 -0.264 0.000 0.627 219 A CB -0.896 18.007 19.000 -0.162 0.000 0.818 219 A HN 0.632 nan 8.150 nan 0.000 0.445 220 N N 0.080 118.605 118.700 -0.293 0.000 2.166 220 N HA -0.117 4.621 4.740 -0.003 0.000 0.186 220 N C 1.489 176.761 175.510 -0.396 0.000 1.019 220 N CA 1.219 54.092 53.050 -0.295 0.000 0.856 220 N CB -0.238 38.104 38.487 -0.243 0.000 0.993 220 N HN 0.367 nan 8.380 nan 0.000 0.426 221 K N 0.771 120.800 120.400 -0.618 0.000 2.148 221 K HA 0.075 4.393 4.320 -0.003 0.000 0.204 221 K C 1.959 178.314 176.600 -0.408 0.000 1.050 221 K CA 0.409 56.312 56.287 -0.642 0.000 0.942 221 K CB -0.189 31.674 32.500 -1.061 0.000 0.724 221 K HN 0.285 nan 8.250 nan 0.000 0.446 222 L N 0.073 121.045 121.223 -0.419 0.000 2.375 222 L HA 0.062 4.400 4.340 -0.003 0.000 0.215 222 L C 2.363 179.182 176.870 -0.085 0.000 1.108 222 L CA 0.333 55.043 54.840 -0.216 0.000 0.830 222 L CB -0.447 41.404 42.059 -0.347 0.000 0.959 222 L HN -0.002 nan 8.230 nan 0.000 0.457 223 A N 1.325 124.046 122.820 -0.165 0.000 1.917 223 A HA -0.145 4.174 4.320 -0.003 0.000 0.219 223 A C -0.008 177.490 177.584 -0.144 0.000 1.182 223 A CA 1.679 53.636 52.037 -0.135 0.000 0.633 223 A CB -1.735 17.178 19.000 -0.144 0.000 0.819 223 A HN 0.276 nan 8.150 nan 0.000 0.448 224 P HA -0.139 nan 4.420 nan 0.000 0.219 224 P C 0.330 177.414 177.300 -0.360 0.000 1.146 224 P CA 0.987 63.880 63.100 -0.344 0.000 0.808 224 P CB -0.196 31.182 31.700 -0.537 0.000 0.779 225 Y N -1.356 118.892 120.300 -0.086 0.000 2.462 225 Y HA 0.109 4.657 4.550 -0.003 0.000 0.293 225 Y C 0.700 176.573 175.900 -0.045 0.000 1.195 225 Y CA -0.162 57.905 58.100 -0.054 0.000 1.276 225 Y CB -1.001 37.431 38.460 -0.048 0.000 1.082 225 Y HN -0.063 nan 8.280 nan 0.000 0.514 226 D N 0.250 120.672 120.400 0.037 0.000 2.751 226 D HA -0.169 4.469 4.640 -0.003 0.000 0.233 226 D C -1.073 175.245 176.300 0.030 0.000 1.149 226 D CA 0.408 54.419 54.000 0.018 0.000 0.682 226 D CB -1.043 39.768 40.800 0.018 0.000 1.068 226 D HN 0.072 nan 8.370 nan 0.000 0.429 227 V N 0.972 120.903 119.914 0.029 0.000 2.628 227 V HA 0.569 4.688 4.120 -0.003 0.000 0.306 227 V C 0.572 176.640 176.094 -0.043 0.000 1.045 227 V CA -0.601 61.703 62.300 0.008 0.000 0.905 227 V CB 1.909 33.741 31.823 0.015 0.000 0.997 227 V HN 0.295 nan 8.190 nan 0.000 0.436 228 Q N 3.893 123.673 119.800 -0.034 0.000 2.445 228 Q HA 0.759 5.097 4.340 -0.003 0.000 0.281 228 Q C -1.382 174.592 176.000 -0.042 0.000 1.101 228 Q CA -1.059 54.710 55.803 -0.058 0.000 0.833 228 Q CB 2.307 31.023 28.738 -0.037 0.000 1.416 228 Q HN 0.577 nan 8.270 nan 0.000 0.451 229 L N 2.200 123.390 121.223 -0.056 0.000 2.315 229 L HA 0.286 4.624 4.340 -0.003 0.000 0.283 229 L C 0.110 176.995 176.870 0.025 0.000 1.089 229 L CA -0.569 54.270 54.840 -0.001 0.000 0.833 229 L CB 0.367 42.411 42.059 -0.025 0.000 1.170 229 L HN 0.546 nan 8.230 nan 0.000 0.442 230 E N 2.298 122.530 120.200 0.053 0.000 2.349 230 E HA 0.351 4.699 4.350 -0.003 0.000 0.265 230 E C 0.032 176.653 176.600 0.034 0.000 1.064 230 E CA -0.500 55.922 56.400 0.035 0.000 0.886 230 E CB 1.431 31.152 29.700 0.034 0.000 1.036 230 E HN 0.623 nan 8.360 nan 0.000 0.413 231 A N 0.822 123.656 122.820 0.023 0.000 2.565 231 A HA 0.337 4.655 4.320 -0.003 0.000 0.237 231 A C 1.322 178.919 177.584 0.022 0.000 1.053 231 A CA 0.995 53.046 52.037 0.023 0.000 0.755 231 A CB -0.492 18.518 19.000 0.016 0.000 0.980 231 A HN 0.815 nan 8.150 nan 0.000 0.506 232 G N 0.906 109.722 108.800 0.027 0.000 2.253 232 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.251 232 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.251 232 G C 0.369 175.276 174.900 0.012 0.000 0.998 232 G CA 0.551 45.660 45.100 0.015 0.000 0.621 232 G HN 0.976 nan 8.290 nan 0.000 0.524 233 Q N 0.004 119.825 119.800 0.035 0.000 2.421 233 Q HA 0.527 4.865 4.340 -0.003 0.000 0.255 233 Q C 0.303 176.353 176.000 0.084 0.000 1.013 233 Q CA 0.235 56.069 55.803 0.052 0.000 0.895 233 Q CB 0.874 29.669 28.738 0.095 0.000 1.271 233 Q HN 0.528 nan 8.270 nan 0.000 0.460 234 I N 2.897 123.528 120.570 0.101 0.000 2.354 234 I HA 0.268 4.437 4.170 -0.003 0.000 0.292 234 I C -0.531 175.718 176.117 0.219 0.000 0.989 234 I CA -0.597 60.801 61.300 0.162 0.000 1.188 234 I CB 1.060 39.168 38.000 0.180 0.000 1.342 234 I HN 0.338 nan 8.210 nan 0.000 0.457 235 I N 7.214 127.931 120.570 0.246 0.000 2.382 235 I HA 0.294 4.462 4.170 -0.003 0.000 0.285 235 I C -0.310 175.988 176.117 0.301 0.000 1.007 235 I CA -0.711 60.747 61.300 0.262 0.000 1.142 235 I CB 1.216 39.347 38.000 0.218 0.000 1.289 235 I HN 0.353 nan 8.210 nan 0.000 0.453 236 L N 5.136 126.506 121.223 0.246 0.000 2.319 236 L HA 0.369 4.707 4.340 -0.003 0.000 0.280 236 L C 1.494 178.505 176.870 0.235 0.000 1.099 236 L CA 0.525 55.498 54.840 0.222 0.000 0.828 236 L CB 1.275 43.417 42.059 0.139 0.000 1.150 236 L HN 0.769 nan 8.230 nan 0.000 0.442 237 G N 1.679 110.651 108.800 0.286 0.000 2.777 237 G HA2 0.460 4.419 3.960 -0.003 0.000 0.211 237 G HA3 0.460 4.419 3.960 -0.003 0.000 0.211 237 G C 0.554 175.559 174.900 0.175 0.000 1.149 237 G CA 0.550 45.805 45.100 0.259 0.000 0.785 237 G HN 1.016 nan 8.290 nan 0.000 0.536 238 G N -1.151 107.745 108.800 0.160 0.000 2.465 238 G HA2 0.274 4.233 3.960 -0.003 0.000 0.681 238 G HA3 0.274 4.233 3.960 -0.003 0.000 0.681 238 G C -0.542 174.430 174.900 0.120 0.000 1.340 238 G CA -0.084 45.078 45.100 0.104 0.000 0.884 238 G HN 0.728 nan 8.290 nan 0.000 0.650 239 S N -0.669 115.058 115.700 0.045 0.000 2.565 239 S HA 0.655 5.123 4.470 -0.003 0.000 0.274 239 S C 1.097 175.729 174.600 0.053 0.000 1.309 239 S CA 0.151 58.332 58.200 -0.032 0.000 1.043 239 S CB 0.164 63.308 63.200 -0.093 0.000 0.939 239 S HN 1.477 nan 8.310 nan 0.000 0.504 240 F N 1.887 121.831 119.950 -0.010 0.000 2.664 240 F HA 0.381 4.906 4.527 -0.003 0.000 0.303 240 F C 0.693 176.466 175.800 -0.045 0.000 1.092 240 F CA -0.645 57.335 58.000 -0.033 0.000 1.305 240 F CB -0.623 38.355 39.000 -0.037 0.000 1.054 240 F HN 0.463 nan 8.300 nan 0.000 0.565 241 T N -1.784 112.680 114.554 -0.150 0.000 2.916 241 T HA 0.557 4.905 4.350 -0.003 0.000 0.292 241 T C -0.262 174.388 174.700 -0.084 0.000 1.064 241 T CA -1.055 60.980 62.100 -0.107 0.000 1.011 241 T CB 2.016 70.779 68.868 -0.175 0.000 1.152 241 T HN 0.201 nan 8.240 nan 0.000 0.510 242 R N 1.283 121.748 120.500 -0.057 0.000 2.694 242 R HA 0.395 4.733 4.340 -0.003 0.000 0.268 242 R C -2.386 173.875 176.300 -0.063 0.000 1.061 242 R CA -1.356 54.714 56.100 -0.051 0.000 1.133 242 R CB -0.072 30.206 30.300 -0.037 0.000 1.020 242 R HN 0.471 nan 8.270 nan 0.000 0.475 243 P HA 0.097 nan 4.420 nan 0.000 0.274 243 P C -0.969 176.302 177.300 -0.048 0.000 1.231 243 P CA -0.256 62.800 63.100 -0.073 0.000 0.790 243 P CB 0.810 32.463 31.700 -0.078 0.000 0.951 244 V N 4.545 124.439 119.914 -0.033 0.000 2.487 244 V HA 0.336 4.455 4.120 -0.003 0.000 0.298 244 V C -2.264 173.847 176.094 0.029 0.000 1.028 244 V CA -2.232 60.090 62.300 0.036 0.000 0.860 244 V CB 1.716 33.632 31.823 0.156 0.000 0.991 244 V HN 0.486 nan 8.190 nan 0.000 0.427 245 P HA 0.183 nan 4.420 nan 0.000 0.265 245 P C -0.737 176.566 177.300 0.005 0.000 1.193 245 P CA 0.232 63.308 63.100 -0.041 0.000 0.765 245 P CB 0.543 32.219 31.700 -0.040 0.000 0.823 246 A N 3.986 126.684 122.820 -0.203 0.000 2.271 246 A HA 0.664 4.982 4.320 -0.003 0.000 0.317 246 A C -0.122 177.208 177.584 -0.423 0.000 1.245 246 A CA -0.429 51.338 52.037 -0.451 0.000 0.857 246 A CB 0.467 18.638 19.000 -1.382 0.000 1.175 246 A HN 0.418 nan 8.150 nan 0.000 0.512 247 R N 1.032 121.383 120.500 -0.248 0.000 2.854 247 R HA 0.463 4.801 4.340 -0.003 0.000 0.271 247 R C -0.281 176.015 176.300 -0.007 0.000 0.996 247 R CA -0.856 55.180 56.100 -0.107 0.000 0.961 247 R CB 1.281 31.549 30.300 -0.053 0.000 1.182 247 R HN 0.755 nan 8.270 nan 0.000 0.479 248 K N 0.650 121.086 120.400 0.061 0.000 2.511 248 K HA 0.127 4.445 4.320 -0.003 0.000 0.280 248 K C 0.479 177.140 176.600 0.101 0.000 1.008 248 K CA 1.572 57.935 56.287 0.127 0.000 1.050 248 K CB 0.053 32.612 32.500 0.097 0.000 0.889 248 K HN 0.756 nan 8.250 nan 0.000 0.484 249 G N 3.096 111.977 108.800 0.135 0.000 2.213 249 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.236 249 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.236 249 G C -0.435 174.517 174.900 0.087 0.000 0.991 249 G CA 0.075 45.229 45.100 0.090 0.000 0.629 249 G HN 0.694 nan 8.290 nan 0.000 0.517 250 D N 1.454 121.930 120.400 0.126 0.000 2.304 250 D HA 0.548 5.187 4.640 -0.003 0.000 0.250 250 D C 0.364 176.763 176.300 0.165 0.000 1.107 250 D CA 0.598 54.632 54.000 0.056 0.000 0.885 250 D CB 1.241 42.038 40.800 -0.005 0.000 1.192 250 D HN 0.088 nan 8.370 nan 0.000 0.436 251 T N 2.294 116.861 114.554 0.022 0.000 2.824 251 T HA 0.459 4.807 4.350 -0.003 0.000 0.280 251 T C -0.190 174.496 174.700 -0.023 0.000 0.995 251 T CA -0.410 61.749 62.100 0.097 0.000 1.009 251 T CB 0.417 69.318 68.868 0.055 0.000 0.955 251 T HN 0.081 nan 8.240 nan 0.000 0.452 252 F N 1.446 121.485 119.950 0.147 0.000 2.492 252 F HA 0.525 5.050 4.527 -0.003 0.000 0.327 252 F C 0.400 176.296 175.800 0.161 0.000 1.079 252 F CA -0.825 57.264 58.000 0.147 0.000 0.967 252 F CB 1.629 40.709 39.000 0.133 0.000 1.169 252 F HN 0.608 nan 8.300 nan 0.000 0.472 253 H N 1.234 120.456 119.070 0.254 0.000 3.096 253 H HA 0.630 5.184 4.556 -0.003 0.000 0.335 253 H C -1.920 173.551 175.328 0.238 0.000 0.990 253 H CA -0.560 55.588 56.048 0.166 0.000 1.393 253 H CB 1.395 31.159 29.762 0.004 0.000 1.742 253 H HN 0.379 nan 8.280 nan 0.000 0.501 254 V N 4.985 124.958 119.914 0.098 0.000 2.378 254 V HA 0.170 4.288 4.120 -0.003 0.000 0.288 254 V C -0.362 175.835 176.094 0.172 0.000 1.016 254 V CA -0.713 61.685 62.300 0.163 0.000 0.840 254 V CB 1.289 33.157 31.823 0.075 0.000 0.994 254 V HN 0.785 nan 8.190 nan 0.000 0.431 255 D N 3.504 124.063 120.400 0.265 0.000 2.359 255 D HA 0.260 4.898 4.640 -0.003 0.000 0.230 255 D C -0.163 176.254 176.300 0.195 0.000 1.118 255 D CA -0.219 53.960 54.000 0.299 0.000 0.844 255 D CB 0.927 41.957 40.800 0.384 0.000 1.059 255 D HN 0.539 nan 8.370 nan 0.000 0.493 256 Y N 2.887 123.274 120.300 0.144 0.000 2.583 256 Y HA 0.279 4.827 4.550 -0.003 0.000 0.294 256 Y C 1.877 177.851 175.900 0.124 0.000 1.170 256 Y CA 0.071 58.258 58.100 0.145 0.000 1.265 256 Y CB 0.429 38.964 38.460 0.125 0.000 1.119 256 Y HN 0.697 nan 8.280 nan 0.000 0.522 257 G N 2.098 111.042 108.800 0.239 0.000 2.591 257 G HA2 -0.506 3.452 3.960 -0.003 0.000 0.298 257 G HA3 -0.506 3.452 3.960 -0.003 0.000 0.298 257 G C 0.955 175.946 174.900 0.151 0.000 1.195 257 G CA 0.687 45.891 45.100 0.172 0.000 0.989 257 G HN 0.562 nan 8.290 nan 0.000 0.551 258 N N 0.616 119.389 118.700 0.123 0.000 2.571 258 N HA 0.113 4.851 4.740 -0.003 0.000 0.189 258 N C 1.645 177.208 175.510 0.088 0.000 1.154 258 N CA 1.598 54.703 53.050 0.093 0.000 0.907 258 N CB -0.019 38.511 38.487 0.072 0.000 0.977 258 N HN 0.432 nan 8.380 nan 0.000 0.449 259 M N -0.293 119.378 119.600 0.118 0.000 2.428 259 M HA 0.295 4.774 4.480 -0.003 0.000 0.239 259 M C 0.856 177.180 176.300 0.040 0.000 1.121 259 M CA 0.314 55.656 55.300 0.070 0.000 1.019 259 M CB -0.812 31.836 32.600 0.079 0.000 1.485 259 M HN 0.365 nan 8.290 nan 0.000 0.484 260 G N 0.907 109.765 108.800 0.097 0.000 2.587 260 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.212 260 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.212 260 G C -0.483 174.505 174.900 0.146 0.000 1.327 260 G CA -0.250 44.898 45.100 0.080 0.000 0.898 260 G HN 0.620 nan 8.290 nan 0.000 0.551 261 S N -1.378 114.371 115.700 0.081 0.000 2.627 261 S HA 0.850 5.318 4.470 -0.003 0.000 0.283 261 S C -0.738 173.850 174.600 -0.019 0.000 1.127 261 S CA -0.552 57.688 58.200 0.067 0.000 0.863 261 S CB 2.310 65.467 63.200 -0.073 0.000 1.121 261 S HN 1.311 nan 8.310 nan 0.000 0.479 262 I N 1.898 122.451 120.570 -0.029 0.000 2.533 262 I HA 0.589 4.757 4.170 -0.003 0.000 0.290 262 I C -0.509 175.544 176.117 -0.107 0.000 1.056 262 I CA -0.535 60.744 61.300 -0.035 0.000 1.057 262 I CB 2.421 40.454 38.000 0.055 0.000 1.240 262 I HN 0.935 nan 8.210 nan 0.000 0.423 263 S N 4.336 119.986 115.700 -0.084 0.000 2.595 263 S HA 0.922 5.390 4.470 -0.003 0.000 0.281 263 S C -0.640 173.962 174.600 0.005 0.000 1.117 263 S CA -0.719 57.465 58.200 -0.027 0.000 0.873 263 S CB 2.257 65.438 63.200 -0.032 0.000 1.108 263 S HN 0.974 nan 8.310 nan 0.000 0.477 264 C N -0.113 119.219 119.300 0.053 0.000 3.295 264 C HA 0.868 5.327 4.460 -0.003 0.000 0.341 264 C C -1.245 173.763 174.990 0.030 0.000 1.418 264 C CA -0.835 58.155 59.018 -0.047 0.000 1.240 264 C CB 0.970 28.579 27.740 -0.219 0.000 1.562 264 C HN 1.264 nan 8.230 nan 0.000 0.457 265 R N 0.373 120.818 120.500 -0.092 0.000 2.575 265 R HA 0.667 5.006 4.340 -0.003 0.000 0.293 265 R C -1.915 174.302 176.300 -0.139 0.000 0.983 265 R CA -0.518 55.591 56.100 0.015 0.000 0.887 265 R CB 1.309 31.627 30.300 0.030 0.000 1.184 265 R HN 0.748 nan 8.270 nan 0.000 0.445 266 F N 4.370 124.353 119.950 0.055 0.000 2.424 266 F HA 0.255 4.780 4.527 -0.003 0.000 0.356 266 F C 0.737 176.557 175.800 0.034 0.000 1.110 266 F CA -0.167 57.854 58.000 0.034 0.000 1.161 266 F CB 1.427 40.469 39.000 0.070 0.000 1.115 266 F HN 0.214 nan 8.300 nan 0.000 0.507 267 V N 0.000 119.987 119.914 0.122 0.000 2.409 267 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 267 V CA 0.000 62.353 62.300 0.089 0.000 1.235 267 V CB 0.000 31.845 31.823 0.036 0.000 1.184 267 V HN 0.000 nan 8.190 nan 0.000 0.556