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 2cyj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIEEVRFGL VKIDGKEFDH DIVIYPSGRI ERRMKEISKK KHGTSHKLDP DATA SEQUENCE EELEKYLVED FDVLLVGTGI YGMLSLLPES KKLVEDKEVI EKPTKEALKL DATA SEQUENCE LEELWGKKRI LAIIHVT 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 0.000 176.034 176.300 -0.443 0.000 1.140 1 M CA 0.000 54.985 55.300 -0.525 0.000 0.988 1 M CB 0.000 31.773 32.600 -1.379 0.000 1.302 2 K N 4.720 124.961 120.400 -0.265 0.000 2.427 2 K HA 0.743 5.069 4.320 0.009 0.000 0.252 2 K C -1.001 175.509 176.600 -0.149 0.000 0.931 2 K CA -0.771 55.408 56.287 -0.180 0.000 0.793 2 K CB 2.881 35.321 32.500 -0.101 0.000 1.211 2 K HN 0.654 nan 8.250 nan 0.000 0.426 3 I N 2.728 123.221 120.570 -0.129 0.000 2.355 3 I HA 0.133 4.308 4.170 0.009 0.000 0.288 3 I C 0.470 176.548 176.117 -0.065 0.000 0.999 3 I CA -0.225 61.016 61.300 -0.099 0.000 1.163 3 I CB 1.609 39.543 38.000 -0.111 0.000 1.316 3 I HN 0.643 nan 8.210 nan 0.000 0.454 4 E N 2.978 123.150 120.200 -0.048 0.000 2.244 4 E HA 0.159 4.514 4.350 0.009 0.000 0.196 4 E C -0.224 176.356 176.600 -0.033 0.000 0.939 4 E CA 0.613 56.990 56.400 -0.038 0.000 0.884 4 E CB 0.512 30.192 29.700 -0.034 0.000 0.850 4 E HN 0.387 nan 8.360 nan 0.000 0.481 5 E N -0.179 120.001 120.200 -0.033 0.000 2.343 5 E HA 0.421 4.776 4.350 0.009 0.000 0.278 5 E C -1.415 175.165 176.600 -0.035 0.000 0.910 5 E CA -0.645 55.737 56.400 -0.030 0.000 0.757 5 E CB 2.613 32.297 29.700 -0.027 0.000 1.218 5 E HN -0.198 nan 8.360 nan 0.000 0.435 6 V N 2.935 122.827 119.914 -0.036 0.000 2.612 6 V HA 0.602 4.727 4.120 0.009 0.000 0.301 6 V C -0.264 175.809 176.094 -0.034 0.000 1.059 6 V CA -0.764 61.509 62.300 -0.045 0.000 0.886 6 V CB 1.965 33.755 31.823 -0.055 0.000 1.007 6 V HN 0.690 nan 8.190 nan 0.000 0.426 7 R N 3.422 123.903 120.500 -0.031 0.000 2.752 7 R HA 0.588 4.933 4.340 0.009 0.000 0.271 7 R C -1.153 175.157 176.300 0.017 0.000 1.026 7 R CA -0.883 55.221 56.100 0.007 0.000 0.901 7 R CB 1.543 31.859 30.300 0.027 0.000 1.243 7 R HN 0.432 nan 8.270 nan 0.000 0.463 8 F N 1.766 121.673 119.950 -0.071 0.000 2.590 8 F HA 0.239 4.768 4.527 0.002 0.000 0.389 8 F C 1.376 177.150 175.800 -0.044 0.000 1.049 8 F CA 2.246 60.208 58.000 -0.065 0.000 1.199 8 F CB 0.504 39.492 39.000 -0.019 0.000 1.058 8 F HN 0.945 nan 8.300 nan 0.000 0.556 9 G N 4.492 112.955 108.800 -0.562 0.000 2.184 9 G HA2 -0.286 3.679 3.960 0.009 0.000 0.264 9 G HA3 -0.286 3.679 3.960 0.009 0.000 0.264 9 G C -0.674 174.127 174.900 -0.165 0.000 0.975 9 G CA 0.274 45.154 45.100 -0.366 0.000 0.642 9 G HN 1.027 nan 8.290 nan 0.000 0.536 10 L N 0.209 121.357 121.223 -0.125 0.000 2.614 10 L HA 0.665 5.010 4.340 0.009 0.000 0.264 10 L C -0.331 176.502 176.870 -0.061 0.000 0.940 10 L CA -0.682 54.112 54.840 -0.075 0.000 0.903 10 L CB 2.161 44.197 42.059 -0.039 0.000 1.306 10 L HN 0.903 nan 8.230 nan 0.000 0.410 11 V N 1.571 121.462 119.914 -0.038 0.000 2.735 11 V HA 0.683 4.808 4.120 0.009 0.000 0.310 11 V C -0.756 175.371 176.094 0.055 0.000 1.061 11 V CA -0.785 61.507 62.300 -0.013 0.000 0.913 11 V CB 1.843 33.639 31.823 -0.045 0.000 1.005 11 V HN 0.835 nan 8.190 nan 0.000 0.428 12 K N 4.249 124.662 120.400 0.022 0.000 2.367 12 K HA 0.745 5.071 4.320 0.009 0.000 0.263 12 K C -1.483 175.142 176.600 0.043 0.000 1.000 12 K CA -0.610 55.689 56.287 0.019 0.000 0.891 12 K CB 1.153 33.636 32.500 -0.029 0.000 1.117 12 K HN 0.873 nan 8.250 nan 0.000 0.443 13 I N 3.452 124.104 120.570 0.136 0.000 2.533 13 I HA 0.144 4.319 4.170 0.009 0.000 0.290 13 I C -0.591 175.591 176.117 0.108 0.000 1.056 13 I CA -0.696 60.654 61.300 0.084 0.000 1.057 13 I CB 2.085 40.104 38.000 0.031 0.000 1.240 13 I HN 0.735 nan 8.210 nan 0.000 0.423 14 D N 4.470 124.873 120.400 0.006 0.000 2.911 14 D HA -0.191 4.454 4.640 0.009 0.000 0.227 14 D C 1.093 177.393 176.300 0.000 0.000 1.164 14 D CA 1.894 55.895 54.000 0.001 0.000 0.782 14 D CB -1.033 39.785 40.800 0.029 0.000 1.094 14 D HN 1.158 nan 8.370 nan 0.000 0.425 15 G N -1.072 107.719 108.800 -0.016 0.000 2.179 15 G HA2 -0.379 3.586 3.960 0.009 0.000 0.260 15 G HA3 -0.379 3.586 3.960 0.009 0.000 0.260 15 G C 0.291 175.141 174.900 -0.083 0.000 0.977 15 G CA 0.734 45.809 45.100 -0.041 0.000 0.641 15 G HN 0.496 nan 8.290 nan 0.000 0.533 16 K N 0.710 121.041 120.400 -0.115 0.000 2.164 16 K HA 0.506 4.831 4.320 0.009 0.000 0.258 16 K C -0.343 175.969 176.600 -0.480 0.000 0.951 16 K CA -0.746 55.349 56.287 -0.320 0.000 0.844 16 K CB 1.288 33.523 32.500 -0.440 0.000 1.099 16 K HN 0.097 nan 8.250 nan 0.000 0.435 17 E N 2.540 122.447 120.200 -0.487 0.000 2.167 17 E HA 0.192 4.547 4.350 0.009 0.000 0.284 17 E C -0.892 175.350 176.600 -0.596 0.000 1.016 17 E CA -0.175 55.996 56.400 -0.383 0.000 0.817 17 E CB 0.620 30.194 29.700 -0.211 0.000 1.080 17 E HN 0.309 nan 8.360 nan 0.000 0.397 18 F N 2.350 122.192 119.950 -0.181 0.000 2.403 18 F HA 0.123 4.656 4.527 0.010 0.000 0.355 18 F C 0.961 176.560 175.800 -0.334 0.000 1.119 18 F CA -0.985 56.807 58.000 -0.346 0.000 1.007 18 F CB 1.102 39.840 39.000 -0.437 0.000 1.194 18 F HN 0.252 nan 8.300 nan 0.000 0.443 19 D N 1.578 121.905 120.400 -0.121 0.000 2.460 19 D HA 0.091 4.736 4.640 0.009 0.000 0.229 19 D C -0.252 176.059 176.300 0.017 0.000 1.170 19 D CA 0.082 54.058 54.000 -0.040 0.000 0.827 19 D CB -0.637 40.176 40.800 0.022 0.000 0.973 19 D HN 0.680 nan 8.370 nan 0.000 0.496 20 H N -3.652 115.435 119.070 0.027 0.000 2.948 20 H HA 0.512 5.073 4.556 0.009 0.000 0.315 20 H C -1.209 174.106 175.328 -0.022 0.000 1.360 20 H CA -1.073 54.973 56.048 -0.003 0.000 1.125 20 H CB -0.089 29.692 29.762 0.032 0.000 1.844 20 H HN -0.327 nan 8.280 nan 0.000 0.529 21 D N 0.533 121.023 120.400 0.150 0.000 2.423 21 D HA 0.341 4.986 4.640 0.009 0.000 0.238 21 D C 0.459 176.793 176.300 0.056 0.000 1.142 21 D CA 0.487 54.522 54.000 0.058 0.000 0.884 21 D CB 0.588 41.462 40.800 0.123 0.000 1.199 21 D HN 0.653 nan 8.370 nan 0.000 0.438 22 I N -2.779 117.708 120.570 -0.137 0.000 3.095 22 I HA 0.640 4.816 4.170 0.009 0.000 0.310 22 I C -1.193 174.724 176.117 -0.332 0.000 1.196 22 I CA -1.204 59.949 61.300 -0.245 0.000 0.985 22 I CB 2.076 39.772 38.000 -0.506 0.000 1.250 22 I HN -0.041 nan 8.210 nan 0.000 0.446 23 V N 4.028 123.700 119.914 -0.403 0.000 2.487 23 V HA 0.496 4.621 4.120 0.009 0.000 0.298 23 V C -0.241 175.538 176.094 -0.525 0.000 1.028 23 V CA -0.339 61.606 62.300 -0.593 0.000 0.860 23 V CB 1.704 32.986 31.823 -0.901 0.000 0.991 23 V HN 0.494 nan 8.190 nan 0.000 0.427 24 I N 5.262 125.540 120.570 -0.487 0.000 2.355 24 I HA 0.422 4.597 4.170 0.009 0.000 0.288 24 I C -0.633 175.308 176.117 -0.293 0.000 0.999 24 I CA -0.503 60.619 61.300 -0.298 0.000 1.163 24 I CB 1.018 38.883 38.000 -0.225 0.000 1.316 24 I HN 0.482 nan 8.210 nan 0.000 0.454 25 Y N 7.259 127.560 120.300 0.002 0.000 2.300 25 Y HA 0.180 4.738 4.550 0.013 0.000 0.328 25 Y C -1.338 174.663 175.900 0.167 0.000 1.270 25 Y CA -1.485 56.639 58.100 0.040 0.000 1.352 25 Y CB 0.048 38.527 38.460 0.031 0.000 1.286 25 Y HN 0.431 nan 8.280 nan 0.000 0.536 26 P HA -0.227 nan 4.420 nan 0.000 0.217 26 P C 1.262 178.636 177.300 0.123 0.000 1.148 26 P CA 2.470 65.625 63.100 0.091 0.000 0.834 26 P CB 0.058 31.801 31.700 0.072 0.000 0.783 27 S N -2.438 113.390 115.700 0.215 0.000 2.522 27 S HA 0.159 4.634 4.470 0.009 0.000 0.227 27 S C 1.730 176.517 174.600 0.311 0.000 0.986 27 S CA 0.801 59.122 58.200 0.201 0.000 0.929 27 S CB -1.082 62.201 63.200 0.138 0.000 0.769 27 S HN 0.306 nan 8.310 nan 0.000 0.529 28 G N 0.992 110.048 108.800 0.426 0.000 2.179 28 G HA2 -0.233 3.732 3.960 0.009 0.000 0.220 28 G HA3 -0.233 3.732 3.960 0.009 0.000 0.220 28 G C 0.128 175.127 174.900 0.165 0.000 0.990 28 G CA -0.261 45.029 45.100 0.316 0.000 0.646 28 G HN 0.565 nan 8.290 nan 0.000 0.517 29 R N 0.039 120.661 120.500 0.202 0.000 2.590 29 R HA 0.550 4.895 4.340 0.009 0.000 0.274 29 R C 0.253 176.673 176.300 0.199 0.000 1.061 29 R CA 0.339 56.538 56.100 0.166 0.000 1.081 29 R CB 0.503 30.878 30.300 0.124 0.000 0.984 29 R HN 0.349 nan 8.270 nan 0.000 0.448 30 I N 1.923 122.561 120.570 0.114 0.000 2.465 30 I HA 0.303 4.478 4.170 0.009 0.000 0.291 30 I C -0.014 176.146 176.117 0.072 0.000 1.014 30 I CA -0.462 60.848 61.300 0.017 0.000 1.093 30 I CB 1.929 39.849 38.000 -0.132 0.000 1.267 30 I HN 0.511 nan 8.210 nan 0.000 0.431 31 E N 4.391 124.624 120.200 0.054 0.000 2.392 31 E HA 0.427 4.782 4.350 0.009 0.000 0.269 31 E C -1.066 175.554 176.600 0.032 0.000 0.924 31 E CA -1.124 55.337 56.400 0.101 0.000 0.784 31 E CB 2.691 32.518 29.700 0.211 0.000 1.292 31 E HN 0.535 nan 8.360 nan 0.000 0.447 32 R N 1.012 121.570 120.500 0.097 0.000 2.594 32 R HA 0.271 4.617 4.340 0.009 0.000 0.272 32 R C 0.114 176.441 176.300 0.046 0.000 1.074 32 R CA -0.511 55.654 56.100 0.109 0.000 1.105 32 R CB 1.006 31.321 30.300 0.025 0.000 1.008 32 R HN 0.357 nan 8.270 nan 0.000 0.472 33 R N 3.354 123.876 120.500 0.037 0.000 2.389 33 R HA 0.087 4.432 4.340 0.009 0.000 0.295 33 R C -0.165 176.211 176.300 0.126 0.000 1.075 33 R CA -0.175 55.939 56.100 0.023 0.000 1.005 33 R CB 0.623 30.925 30.300 0.003 0.000 0.987 33 R HN 0.736 nan 8.270 nan 0.000 0.452 34 M N 6.838 126.586 119.600 0.246 0.000 3.690 34 M HA 0.059 4.544 4.480 0.009 0.000 0.209 34 M C 1.248 177.627 176.300 0.131 0.000 1.403 34 M CA 0.113 55.513 55.300 0.166 0.000 1.621 34 M CB 0.299 32.995 32.600 0.160 0.000 1.056 34 M HN 0.593 nan 8.290 nan 0.000 0.593 35 K N 0.674 121.138 120.400 0.107 0.000 2.280 35 K HA -0.161 4.164 4.320 0.009 0.000 0.202 35 K C 1.382 178.013 176.600 0.051 0.000 1.047 35 K CA 1.374 57.707 56.287 0.077 0.000 0.942 35 K CB -0.101 32.445 32.500 0.076 0.000 0.739 35 K HN 0.484 nan 8.250 nan 0.000 0.457 36 E N 2.027 122.255 120.200 0.047 0.000 2.209 36 E HA -0.210 4.145 4.350 0.009 0.000 0.196 36 E C 1.917 178.536 176.600 0.032 0.000 0.993 36 E CA 1.150 57.572 56.400 0.036 0.000 0.819 36 E CB -0.594 29.123 29.700 0.029 0.000 0.745 36 E HN 0.554 nan 8.360 nan 0.000 0.477 37 I N 1.392 121.979 120.570 0.028 0.000 2.226 37 I HA -0.224 3.952 4.170 0.009 0.000 0.245 37 I C 2.430 178.564 176.117 0.028 0.000 1.100 37 I CA 1.303 62.613 61.300 0.016 0.000 1.374 37 I CB -0.243 37.749 38.000 -0.014 0.000 1.057 37 I HN 0.022 nan 8.210 nan 0.000 0.413 38 S N 0.256 115.965 115.700 0.014 0.000 2.402 38 S HA -0.147 4.328 4.470 0.009 0.000 0.229 38 S C 1.948 176.592 174.600 0.073 0.000 1.021 38 S CA 1.121 59.321 58.200 -0.000 0.000 0.974 38 S CB -0.079 63.075 63.200 -0.077 0.000 0.800 38 S HN 0.246 nan 8.310 nan 0.000 0.484 39 K N 1.621 122.056 120.400 0.057 0.000 2.057 39 K HA 0.049 4.374 4.320 0.009 0.000 0.207 39 K C 1.444 178.090 176.600 0.077 0.000 1.049 39 K CA 1.007 57.334 56.287 0.067 0.000 0.931 39 K CB -0.060 32.465 32.500 0.042 0.000 0.714 39 K HN 0.005 nan 8.250 nan 0.000 0.440 40 K N 0.180 120.617 120.400 0.063 0.000 2.720 40 K HA -0.053 4.272 4.320 0.009 0.000 0.206 40 K C 0.913 177.547 176.600 0.056 0.000 1.000 40 K CA 0.555 56.871 56.287 0.048 0.000 1.067 40 K CB 0.185 32.705 32.500 0.034 0.000 0.861 40 K HN -0.065 nan 8.250 nan 0.000 0.492 41 K N -1.722 118.737 120.400 0.097 0.000 2.929 41 K HA 0.071 4.396 4.320 0.009 0.000 0.188 41 K C 0.108 176.669 176.600 -0.066 0.000 1.654 41 K CA 0.678 56.992 56.287 0.045 0.000 1.349 41 K CB 0.380 32.960 32.500 0.134 0.000 1.879 41 K HN 0.121 nan 8.250 nan 0.000 0.626 42 H N -0.381 118.693 119.070 0.007 0.000 2.542 42 H HA 0.341 4.904 4.556 0.011 0.000 0.283 42 H C 0.970 176.304 175.328 0.010 0.000 1.059 42 H CA 0.646 56.700 56.048 0.011 0.000 1.162 42 H CB 0.882 30.654 29.762 0.017 0.000 1.539 42 H HN 0.525 nan 8.280 nan 0.000 0.543 43 G N 0.549 109.406 108.800 0.096 0.000 2.238 43 G HA2 -0.328 3.637 3.960 0.009 0.000 0.270 43 G HA3 -0.328 3.637 3.960 0.009 0.000 0.270 43 G C 0.599 175.529 174.900 0.049 0.000 0.977 43 G CA 1.169 46.301 45.100 0.054 0.000 0.639 43 G HN 0.703 nan 8.290 nan 0.000 0.544 44 T N -2.055 112.545 114.554 0.077 0.000 2.957 44 T HA 0.546 4.902 4.350 0.009 0.000 0.336 44 T C 0.704 175.433 174.700 0.048 0.000 1.462 44 T CA 0.721 62.844 62.100 0.037 0.000 1.073 44 T CB 1.167 70.032 68.868 -0.005 0.000 1.319 44 T HN 0.326 nan 8.240 nan 0.000 0.485 45 S N 1.686 117.398 115.700 0.021 0.000 2.631 45 S HA 0.075 4.550 4.470 0.009 0.000 0.217 45 S C 1.382 175.972 174.600 -0.017 0.000 0.958 45 S CA -0.087 58.105 58.200 -0.013 0.000 0.920 45 S CB -0.415 62.777 63.200 -0.013 0.000 0.776 45 S HN 0.748 nan 8.310 nan 0.000 0.517 46 H N 1.300 120.310 119.070 -0.101 0.000 2.543 46 H HA 0.038 4.607 4.556 0.021 0.000 0.286 46 H C -0.030 175.234 175.328 -0.107 0.000 1.037 46 H CA 0.660 56.645 56.048 -0.106 0.000 1.250 46 H CB 0.321 30.066 29.762 -0.027 0.000 1.373 46 H HN 0.039 nan 8.280 nan 0.000 0.580 47 K N 1.282 121.667 120.400 -0.024 0.000 2.575 47 K HA 0.169 4.494 4.320 0.009 0.000 0.236 47 K C -0.965 175.499 176.600 -0.228 0.000 0.976 47 K CA -0.414 55.798 56.287 -0.125 0.000 0.985 47 K CB 1.698 34.126 32.500 -0.121 0.000 1.198 47 K HN 0.137 nan 8.250 nan 0.000 0.464 48 L N 4.362 125.490 121.223 -0.158 0.000 2.530 48 L HA -0.022 4.324 4.340 0.009 0.000 0.273 48 L C 0.181 176.955 176.870 -0.160 0.000 1.141 48 L CA 0.071 54.831 54.840 -0.134 0.000 0.905 48 L CB 0.080 42.097 42.059 -0.070 0.000 1.202 48 L HN 0.522 nan 8.230 nan 0.000 0.473 49 D N 5.462 125.742 120.400 -0.199 0.000 2.387 49 D HA 0.314 4.959 4.640 0.009 0.000 0.255 49 D C -1.993 174.266 176.300 -0.068 0.000 1.081 49 D CA -2.084 51.821 54.000 -0.158 0.000 0.994 49 D CB 0.491 41.179 40.800 -0.188 0.000 1.127 49 D HN 0.196 nan 8.370 nan 0.000 0.513 50 P HA -0.160 nan 4.420 nan 0.000 0.218 50 P C 0.678 177.954 177.300 -0.040 0.000 1.149 50 P CA 1.222 64.309 63.100 -0.020 0.000 0.817 50 P CB 0.284 31.987 31.700 0.005 0.000 0.785 51 E N 0.201 120.384 120.200 -0.029 0.000 2.110 51 E HA -0.185 4.170 4.350 0.009 0.000 0.193 51 E C 2.195 178.732 176.600 -0.106 0.000 0.988 51 E CA 1.136 57.510 56.400 -0.043 0.000 0.804 51 E CB -0.569 29.125 29.700 -0.010 0.000 0.745 51 E HN 0.471 nan 8.360 nan 0.000 0.458 52 E N 0.034 120.159 120.200 -0.125 0.000 2.051 52 E HA -0.141 4.214 4.350 0.009 0.000 0.189 52 E C 1.967 178.297 176.600 -0.450 0.000 0.979 52 E CA 0.454 56.716 56.400 -0.230 0.000 0.803 52 E CB -0.030 29.598 29.700 -0.119 0.000 0.761 52 E HN 0.170 nan 8.360 nan 0.000 0.451 53 L N 2.137 123.212 121.223 -0.246 0.000 2.079 53 L HA -0.194 4.152 4.340 0.009 0.000 0.210 53 L C 2.267 179.010 176.870 -0.213 0.000 1.081 53 L CA 1.901 56.627 54.840 -0.191 0.000 0.752 53 L CB -0.563 41.485 42.059 -0.019 0.000 0.896 53 L HN 0.207 nan 8.230 nan 0.000 0.433 54 E N -0.196 119.911 120.200 -0.156 0.000 2.209 54 E HA -0.235 4.121 4.350 0.009 0.000 0.196 54 E C 1.749 178.278 176.600 -0.118 0.000 0.993 54 E CA 0.920 57.271 56.400 -0.081 0.000 0.819 54 E CB 0.059 29.728 29.700 -0.051 0.000 0.745 54 E HN 0.457 nan 8.360 nan 0.000 0.477 55 K N -0.183 120.040 120.400 -0.294 0.000 2.362 55 K HA -0.128 4.197 4.320 0.009 0.000 0.200 55 K C 1.558 178.113 176.600 -0.074 0.000 1.046 55 K CA 0.782 56.922 56.287 -0.245 0.000 0.952 55 K CB -0.340 31.951 32.500 -0.349 0.000 0.753 55 K HN 0.456 nan 8.250 nan 0.000 0.466 56 Y N 0.130 120.489 120.300 0.099 0.000 2.457 56 Y HA 0.193 4.747 4.550 0.007 0.000 0.263 56 Y C 0.689 176.707 175.900 0.197 0.000 1.164 56 Y CA -0.571 57.626 58.100 0.162 0.000 1.274 56 Y CB 0.220 38.667 38.460 -0.023 0.000 1.097 56 Y HN -0.218 nan 8.280 nan 0.000 0.523 57 L N 1.268 122.644 121.223 0.254 0.000 2.399 57 L HA 0.118 4.463 4.340 0.009 0.000 0.257 57 L C 0.357 177.362 176.870 0.225 0.000 1.236 57 L CA -0.206 54.803 54.840 0.281 0.000 1.144 57 L CB 0.055 42.247 42.059 0.221 0.000 1.379 57 L HN 0.188 nan 8.230 nan 0.000 0.414 58 V N 0.259 120.326 119.914 0.255 0.000 3.219 58 V HA 0.146 4.271 4.120 0.009 0.000 0.240 58 V C 0.791 176.954 176.094 0.114 0.000 1.222 58 V CA 0.444 62.816 62.300 0.122 0.000 1.181 58 V CB 0.534 32.342 31.823 -0.024 0.000 0.941 58 V HN 0.581 nan 8.190 nan 0.000 0.471 59 E N 0.448 120.774 120.200 0.210 0.000 2.227 59 E HA 0.362 4.718 4.350 0.009 0.000 0.268 59 E C -1.324 175.457 176.600 0.302 0.000 0.907 59 E CA -0.746 55.771 56.400 0.196 0.000 0.786 59 E CB 2.053 31.869 29.700 0.193 0.000 1.191 59 E HN 0.151 nan 8.360 nan 0.000 0.411 60 D N 1.397 121.910 120.400 0.189 0.000 2.414 60 D HA 0.214 4.859 4.640 0.009 0.000 0.242 60 D C -1.183 175.254 176.300 0.229 0.000 1.129 60 D CA 0.315 54.394 54.000 0.131 0.000 0.885 60 D CB 0.286 41.101 40.800 0.026 0.000 1.198 60 D HN 0.294 nan 8.370 nan 0.000 0.437 61 F N 0.027 119.986 119.950 0.015 0.000 2.645 61 F HA 0.455 4.986 4.527 0.006 0.000 0.310 61 F C -0.008 175.784 175.800 -0.013 0.000 1.102 61 F CA -0.837 57.161 58.000 -0.003 0.000 0.952 61 F CB 1.169 40.177 39.000 0.014 0.000 1.326 61 F HN 0.108 nan 8.300 nan 0.000 0.456 62 D N 0.677 121.129 120.400 0.088 0.000 2.379 62 D HA 0.175 4.820 4.640 0.009 0.000 0.218 62 D C -0.102 176.260 176.300 0.103 0.000 1.006 62 D CA 1.007 55.007 54.000 0.001 0.000 0.893 62 D CB 1.484 42.281 40.800 -0.006 0.000 1.019 62 D HN 0.209 nan 8.370 nan 0.000 0.503 63 V N 1.894 121.954 119.914 0.244 0.000 2.588 63 V HA 0.307 4.432 4.120 0.009 0.000 0.304 63 V C -0.838 175.414 176.094 0.262 0.000 1.042 63 V CA -0.964 61.462 62.300 0.210 0.000 0.877 63 V CB 2.739 34.618 31.823 0.094 0.000 0.996 63 V HN -0.053 nan 8.190 nan 0.000 0.425 64 L N 5.947 127.290 121.223 0.201 0.000 2.280 64 L HA 0.673 5.018 4.340 0.009 0.000 0.287 64 L C -0.850 176.027 176.870 0.010 0.000 1.023 64 L CA -0.016 54.847 54.840 0.039 0.000 0.819 64 L CB 1.151 43.261 42.059 0.085 0.000 1.212 64 L HN 0.696 nan 8.230 nan 0.000 0.420 65 L N 6.272 127.474 121.223 -0.036 0.000 2.305 65 L HA 0.707 5.053 4.340 0.009 0.000 0.284 65 L C -1.298 175.539 176.870 -0.055 0.000 1.013 65 L CA -0.514 54.312 54.840 -0.024 0.000 0.819 65 L CB 1.619 43.676 42.059 -0.004 0.000 1.227 65 L HN 0.463 nan 8.230 nan 0.000 0.417 66 V N 4.334 124.224 119.914 -0.039 0.000 2.409 66 V HA 0.508 4.633 4.120 0.009 0.000 0.291 66 V C 0.656 176.728 176.094 -0.035 0.000 1.020 66 V CA -0.510 61.761 62.300 -0.048 0.000 0.848 66 V CB 1.443 33.244 31.823 -0.037 0.000 0.990 66 V HN 0.870 nan 8.190 nan 0.000 0.430 67 G N 1.893 110.669 108.800 -0.041 0.000 2.391 67 G HA2 0.385 4.350 3.960 0.009 0.000 0.305 67 G HA3 0.385 4.350 3.960 0.009 0.000 0.305 67 G C 0.826 175.733 174.900 0.012 0.000 1.072 67 G CA 0.236 45.319 45.100 -0.028 0.000 1.016 67 G HN 0.863 nan 8.290 nan 0.000 0.418 68 T N -0.221 114.342 114.554 0.015 0.000 3.317 68 T HA 0.461 4.816 4.350 0.009 0.000 0.250 68 T C 1.139 175.915 174.700 0.126 0.000 1.106 68 T CA 0.307 62.430 62.100 0.037 0.000 0.986 68 T CB -0.394 68.474 68.868 0.000 0.000 1.010 68 T HN 1.865 nan 8.240 nan 0.000 0.560 69 G N 0.781 109.662 108.800 0.135 0.000 2.650 69 G HA2 -0.075 3.890 3.960 0.009 0.000 0.686 69 G HA3 -0.075 3.890 3.960 0.009 0.000 0.686 69 G C 0.165 175.065 174.900 0.000 0.000 1.205 69 G CA -0.496 44.675 45.100 0.118 0.000 0.781 69 G HN 0.083 nan 8.290 nan 0.000 0.648 70 I N 0.119 120.639 120.570 -0.084 0.000 2.264 70 I HA -0.135 4.041 4.170 0.009 0.000 0.248 70 I C 2.021 177.936 176.117 -0.337 0.000 1.111 70 I CA 1.896 63.061 61.300 -0.226 0.000 1.382 70 I CB -0.729 37.124 38.000 -0.245 0.000 1.060 70 I HN 0.582 nan 8.210 nan 0.000 0.418 71 Y N 0.297 120.678 120.300 0.134 0.000 2.524 71 Y HA 0.365 4.916 4.550 0.001 0.000 0.266 71 Y C 1.661 177.600 175.900 0.065 0.000 1.180 71 Y CA 0.200 58.359 58.100 0.098 0.000 1.244 71 Y CB 0.014 38.544 38.460 0.116 0.000 1.125 71 Y HN 0.300 nan 8.280 nan 0.000 0.524 72 G N 0.653 109.534 108.800 0.135 0.000 2.249 72 G HA2 -0.305 3.660 3.960 0.009 0.000 0.273 72 G HA3 -0.305 3.660 3.960 0.009 0.000 0.273 72 G C 0.769 175.691 174.900 0.036 0.000 1.036 72 G CA 0.528 45.672 45.100 0.074 0.000 0.824 72 G HN 0.207 nan 8.290 nan 0.000 0.504 73 M N -1.359 118.266 119.600 0.041 0.000 2.556 73 M HA 0.338 4.823 4.480 0.009 0.000 0.245 73 M C 1.196 177.217 176.300 -0.465 0.000 1.128 73 M CA 0.181 55.383 55.300 -0.163 0.000 1.069 73 M CB -0.535 32.025 32.600 -0.067 0.000 1.469 73 M HN 0.415 nan 8.290 nan 0.000 0.494 74 L N 1.077 122.148 121.223 -0.252 0.000 2.343 74 L HA 0.549 4.894 4.340 0.009 0.000 0.275 74 L C 0.078 176.849 176.870 -0.166 0.000 1.056 74 L CA -0.068 54.603 54.840 -0.283 0.000 0.804 74 L CB 1.350 43.245 42.059 -0.274 0.000 1.203 74 L HN 0.258 nan 8.230 nan 0.000 0.440 75 S N 3.619 119.232 115.700 -0.144 0.000 2.550 75 S HA 0.607 5.082 4.470 0.009 0.000 0.270 75 S C -0.936 173.619 174.600 -0.075 0.000 1.145 75 S CA -1.008 57.140 58.200 -0.087 0.000 0.852 75 S CB 0.738 63.897 63.200 -0.069 0.000 1.119 75 S HN 0.644 nan 8.310 nan 0.000 0.465 76 L N 2.198 123.391 121.223 -0.050 0.000 2.367 76 L HA 0.373 4.718 4.340 0.009 0.000 0.275 76 L C 0.101 176.950 176.870 -0.034 0.000 1.129 76 L CA -0.685 54.131 54.840 -0.040 0.000 0.839 76 L CB 0.448 42.497 42.059 -0.017 0.000 1.133 76 L HN 0.599 nan 8.230 nan 0.000 0.453 77 L N 4.900 126.097 121.223 -0.043 0.000 2.464 77 L HA 0.082 4.428 4.340 0.009 0.000 0.264 77 L C -1.262 175.608 176.870 0.000 0.000 1.199 77 L CA -1.324 53.504 54.840 -0.020 0.000 0.818 77 L CB 0.445 42.490 42.059 -0.023 0.000 1.102 77 L HN 0.425 nan 8.230 nan 0.000 0.473 78 P HA -0.176 nan 4.420 nan 0.000 0.216 78 P C 0.803 178.114 177.300 0.018 0.000 1.150 78 P CA 1.148 64.257 63.100 0.016 0.000 0.843 78 P CB 0.239 31.951 31.700 0.019 0.000 0.787 79 E N -0.948 119.265 120.200 0.022 0.000 2.204 79 E HA -0.094 4.262 4.350 0.009 0.000 0.194 79 E C 2.013 178.625 176.600 0.019 0.000 0.989 79 E CA 1.165 57.579 56.400 0.023 0.000 0.824 79 E CB -1.058 28.662 29.700 0.032 0.000 0.756 79 E HN 0.196 nan 8.360 nan 0.000 0.477 80 S N 0.517 116.225 115.700 0.012 0.000 2.371 80 S HA -0.063 4.412 4.470 0.009 0.000 0.224 80 S C 1.664 176.280 174.600 0.027 0.000 1.029 80 S CA 0.848 59.055 58.200 0.012 0.000 0.978 80 S CB -0.066 63.131 63.200 -0.004 0.000 0.833 80 S HN 0.186 nan 8.310 nan 0.000 0.466 81 K N 1.134 121.547 120.400 0.022 0.000 2.147 81 K HA -0.089 4.236 4.320 0.009 0.000 0.205 81 K C 2.137 178.755 176.600 0.031 0.000 1.049 81 K CA 1.110 57.414 56.287 0.029 0.000 0.936 81 K CB -0.115 32.397 32.500 0.020 0.000 0.722 81 K HN 0.059 nan 8.250 nan 0.000 0.446 82 K N 1.401 121.815 120.400 0.025 0.000 2.097 82 K HA -0.132 4.193 4.320 0.009 0.000 0.206 82 K C 1.849 178.464 176.600 0.026 0.000 1.049 82 K CA 0.822 57.123 56.287 0.022 0.000 0.933 82 K CB -0.298 32.213 32.500 0.018 0.000 0.717 82 K HN -0.031 nan 8.250 nan 0.000 0.442 83 L N 0.232 121.476 121.223 0.034 0.000 2.127 83 L HA -0.072 4.273 4.340 0.009 0.000 0.211 83 L C 1.173 178.079 176.870 0.060 0.000 1.089 83 L CA 1.605 56.471 54.840 0.044 0.000 0.757 83 L CB -0.078 42.011 42.059 0.050 0.000 0.899 83 L HN 0.207 nan 8.230 nan 0.000 0.434 84 V N -3.447 116.510 119.914 0.073 0.000 2.940 84 V HA 0.207 4.332 4.120 0.009 0.000 0.366 84 V C 1.465 177.588 176.094 0.048 0.000 1.353 84 V CA 0.252 62.605 62.300 0.089 0.000 1.232 84 V CB -0.581 31.358 31.823 0.192 0.000 1.278 84 V HN 0.550 nan 8.190 nan 0.000 0.546 85 E N 1.611 121.827 120.200 0.026 0.000 2.333 85 E HA -0.242 4.113 4.350 0.009 0.000 0.198 85 E C 1.189 177.789 176.600 -0.000 0.000 1.007 85 E CA 1.521 57.929 56.400 0.015 0.000 0.845 85 E CB -0.233 29.473 29.700 0.010 0.000 0.766 85 E HN 0.756 nan 8.360 nan 0.000 0.507 86 D N 0.502 120.891 120.400 -0.017 0.000 2.339 86 D HA 0.025 4.670 4.640 0.009 0.000 0.217 86 D C 0.204 176.473 176.300 -0.052 0.000 1.050 86 D CA 0.061 54.038 54.000 -0.038 0.000 0.856 86 D CB 0.191 40.957 40.800 -0.056 0.000 0.922 86 D HN -0.064 nan 8.370 nan 0.000 0.518 87 K N 0.542 120.923 120.400 -0.031 0.000 2.258 87 K HA 0.328 4.653 4.320 0.009 0.000 0.236 87 K C -0.230 176.385 176.600 0.026 0.000 1.008 87 K CA -0.796 55.479 56.287 -0.020 0.000 0.869 87 K CB 1.577 34.084 32.500 0.012 0.000 1.171 87 K HN 0.048 nan 8.250 nan 0.000 0.447 88 E N 1.239 121.463 120.200 0.041 0.000 2.194 88 E HA 0.236 4.591 4.350 0.009 0.000 0.284 88 E C -1.138 175.504 176.600 0.069 0.000 1.035 88 E CA -0.439 55.986 56.400 0.042 0.000 0.836 88 E CB 0.771 30.491 29.700 0.033 0.000 1.070 88 E HN 0.127 nan 8.360 nan 0.000 0.401 89 V N 6.972 126.918 119.914 0.053 0.000 2.409 89 V HA 0.398 4.523 4.120 0.009 0.000 0.291 89 V C -0.155 175.959 176.094 0.033 0.000 1.020 89 V CA -0.632 61.700 62.300 0.054 0.000 0.848 89 V CB 1.339 33.195 31.823 0.054 0.000 0.990 89 V HN 0.633 nan 8.190 nan 0.000 0.430 90 I N 4.215 124.801 120.570 0.027 0.000 2.436 90 I HA 0.534 4.709 4.170 0.009 0.000 0.289 90 I C -0.298 175.822 176.117 0.005 0.000 1.010 90 I CA -0.431 60.878 61.300 0.015 0.000 1.098 90 I CB 2.030 40.040 38.000 0.016 0.000 1.266 90 I HN 0.575 nan 8.210 nan 0.000 0.434 91 E N 6.643 126.844 120.200 0.002 0.000 2.220 91 E HA 0.488 4.843 4.350 0.009 0.000 0.256 91 E C -1.201 175.396 176.600 -0.005 0.000 0.881 91 E CA -0.958 55.439 56.400 -0.006 0.000 0.766 91 E CB 2.082 31.777 29.700 -0.008 0.000 1.187 91 E HN 0.305 nan 8.360 nan 0.000 0.419 92 K N 2.197 122.593 120.400 -0.007 0.000 2.508 92 K HA 0.485 4.810 4.320 0.009 0.000 0.260 92 K C -2.838 173.756 176.600 -0.009 0.000 0.949 92 K CA -2.567 53.716 56.287 -0.006 0.000 0.834 92 K CB 1.608 34.104 32.500 -0.006 0.000 1.365 92 K HN 0.193 nan 8.250 nan 0.000 0.437 93 P HA 0.008 nan 4.420 nan 0.000 0.266 93 P C 0.546 177.826 177.300 -0.034 0.000 1.193 93 P CA 0.382 63.473 63.100 -0.014 0.000 0.770 93 P CB 0.445 32.135 31.700 -0.017 0.000 0.836 94 T N 1.638 116.164 114.554 -0.047 0.000 2.699 94 T HA -0.229 4.126 4.350 0.009 0.000 0.268 94 T C 1.619 176.277 174.700 -0.069 0.000 1.036 94 T CA 1.582 63.643 62.100 -0.064 0.000 1.147 94 T CB -0.336 68.478 68.868 -0.090 0.000 0.862 94 T HN 0.497 nan 8.240 nan 0.000 0.446 95 K N 0.705 121.061 120.400 -0.074 0.000 2.057 95 K HA -0.100 4.225 4.320 0.009 0.000 0.206 95 K C 2.412 178.984 176.600 -0.046 0.000 1.050 95 K CA 1.392 57.642 56.287 -0.063 0.000 0.935 95 K CB -0.056 32.406 32.500 -0.063 0.000 0.715 95 K HN 0.432 nan 8.250 nan 0.000 0.439 96 E N -0.012 120.166 120.200 -0.038 0.000 2.072 96 E HA -0.193 4.162 4.350 0.009 0.000 0.191 96 E C 1.775 178.361 176.600 -0.022 0.000 0.985 96 E CA 1.023 57.408 56.400 -0.024 0.000 0.801 96 E CB -0.132 29.557 29.700 -0.017 0.000 0.750 96 E HN 0.395 nan 8.360 nan 0.000 0.452 97 A N 1.191 123.994 122.820 -0.027 0.000 1.908 97 A HA -0.161 4.164 4.320 0.009 0.000 0.218 97 A C 2.217 179.784 177.584 -0.029 0.000 1.181 97 A CA 1.263 53.285 52.037 -0.025 0.000 0.627 97 A CB -0.661 18.320 19.000 -0.032 0.000 0.818 97 A HN 0.339 nan 8.150 nan 0.000 0.445 98 L N -1.319 119.877 121.223 -0.046 0.000 2.156 98 L HA -0.118 4.227 4.340 0.009 0.000 0.208 98 L C 2.535 179.381 176.870 -0.040 0.000 1.095 98 L CA 1.468 56.275 54.840 -0.057 0.000 0.770 98 L CB -0.257 41.755 42.059 -0.078 0.000 0.914 98 L HN 0.283 nan 8.230 nan 0.000 0.439 99 K N 0.575 120.958 120.400 -0.029 0.000 2.097 99 K HA -0.171 4.155 4.320 0.009 0.000 0.205 99 K C 1.896 178.496 176.600 0.000 0.000 1.050 99 K CA 1.239 57.516 56.287 -0.017 0.000 0.938 99 K CB -0.326 32.165 32.500 -0.016 0.000 0.718 99 K HN 0.048 nan 8.250 nan 0.000 0.442 100 L N 0.321 121.547 121.223 0.005 0.000 2.093 100 L HA 0.001 4.346 4.340 0.009 0.000 0.208 100 L C 1.922 178.820 176.870 0.046 0.000 1.085 100 L CA 1.270 56.122 54.840 0.021 0.000 0.755 100 L CB -0.607 41.462 42.059 0.016 0.000 0.904 100 L HN 0.259 nan 8.230 nan 0.000 0.435 101 L N -0.087 121.161 121.223 0.043 0.000 2.046 101 L HA -0.231 4.114 4.340 0.009 0.000 0.208 101 L C 2.509 179.459 176.870 0.134 0.000 1.077 101 L CA 2.185 57.083 54.840 0.097 0.000 0.747 101 L CB -0.787 41.297 42.059 0.042 0.000 0.896 101 L HN 0.551 nan 8.230 nan 0.000 0.432 102 E N -0.688 119.541 120.200 0.048 0.000 2.077 102 E HA -0.309 4.046 4.350 0.009 0.000 0.193 102 E C 2.119 178.777 176.600 0.097 0.000 0.989 102 E CA 1.515 57.941 56.400 0.043 0.000 0.800 102 E CB -0.209 29.485 29.700 -0.009 0.000 0.746 102 E HN 0.695 nan 8.360 nan 0.000 0.452 103 E N 0.131 120.375 120.200 0.073 0.000 2.077 103 E HA -0.173 4.182 4.350 0.009 0.000 0.193 103 E C 2.113 178.766 176.600 0.087 0.000 0.989 103 E CA 1.011 57.450 56.400 0.066 0.000 0.800 103 E CB 0.018 29.743 29.700 0.042 0.000 0.746 103 E HN 0.356 nan 8.360 nan 0.000 0.452 104 L N 0.110 121.397 121.223 0.107 0.000 2.446 104 L HA 0.062 4.407 4.340 0.009 0.000 0.219 104 L C 1.325 178.264 176.870 0.115 0.000 1.116 104 L CA -0.371 54.523 54.840 0.090 0.000 0.844 104 L CB -0.228 41.873 42.059 0.069 0.000 0.970 104 L HN 0.271 nan 8.230 nan 0.000 0.457 105 W N 1.871 123.167 121.300 -0.006 0.000 2.257 105 W HA 0.135 4.797 4.660 0.004 0.000 0.337 105 W C 1.034 177.555 176.519 0.002 0.000 1.321 105 W CA 1.731 59.074 57.345 -0.003 0.000 1.267 105 W CB 0.640 30.095 29.460 -0.009 0.000 1.187 105 W HN 0.307 nan 8.180 nan 0.000 0.565 106 G N 3.233 111.777 108.800 -0.427 0.000 2.238 106 G HA2 -0.284 3.682 3.960 0.009 0.000 0.217 106 G HA3 -0.284 3.682 3.960 0.009 0.000 0.217 106 G C 0.878 175.677 174.900 -0.170 0.000 0.996 106 G CA 0.521 45.495 45.100 -0.211 0.000 0.632 106 G HN 0.525 nan 8.290 nan 0.000 0.503 107 K N 0.023 120.326 120.400 -0.162 0.000 2.386 107 K HA 0.304 4.630 4.320 0.009 0.000 0.237 107 K C 0.894 177.412 176.600 -0.137 0.000 1.122 107 K CA -0.052 56.168 56.287 -0.111 0.000 0.838 107 K CB 0.302 32.767 32.500 -0.059 0.000 1.364 107 K HN 0.157 nan 8.250 nan 0.000 0.440 108 K N 1.738 122.065 120.400 -0.123 0.000 2.168 108 K HA 0.166 4.491 4.320 0.009 0.000 0.258 108 K C -0.343 176.149 176.600 -0.179 0.000 1.010 108 K CA 0.002 56.224 56.287 -0.109 0.000 0.929 108 K CB 0.702 33.166 32.500 -0.059 0.000 0.998 108 K HN 0.061 nan 8.250 nan 0.000 0.479 109 R N 1.999 122.428 120.500 -0.119 0.000 2.216 109 R HA 0.268 4.613 4.340 0.009 0.000 0.332 109 R C -0.386 175.890 176.300 -0.040 0.000 1.056 109 R CA -0.086 55.940 56.100 -0.123 0.000 0.901 109 R CB 0.135 30.419 30.300 -0.026 0.000 1.039 109 R HN 0.412 nan 8.270 nan 0.000 0.456 110 I N 4.165 124.650 120.570 -0.142 0.000 2.406 110 I HA 0.234 4.410 4.170 0.009 0.000 0.290 110 I C -0.748 175.365 176.117 -0.007 0.000 0.999 110 I CA -1.139 60.146 61.300 -0.024 0.000 1.124 110 I CB 1.705 39.708 38.000 0.005 0.000 1.289 110 I HN 0.299 nan 8.210 nan 0.000 0.441 111 L N 6.909 128.061 121.223 -0.118 0.000 2.272 111 L HA 0.814 5.160 4.340 0.009 0.000 0.289 111 L C -0.316 176.393 176.870 -0.268 0.000 1.032 111 L CA -0.069 54.572 54.840 -0.331 0.000 0.810 111 L CB 1.075 42.621 42.059 -0.855 0.000 1.205 111 L HN 0.706 nan 8.230 nan 0.000 0.422 112 A N 6.379 129.048 122.820 -0.252 0.000 2.355 112 A HA 0.801 5.126 4.320 0.009 0.000 0.317 112 A C -0.886 176.513 177.584 -0.308 0.000 1.094 112 A CA -0.485 51.427 52.037 -0.209 0.000 0.764 112 A CB 0.764 19.695 19.000 -0.116 0.000 1.230 112 A HN 0.687 nan 8.150 nan 0.000 0.448 113 I N 3.652 124.074 120.570 -0.247 0.000 2.382 113 I HA 0.328 4.504 4.170 0.009 0.000 0.286 113 I C -0.908 175.111 176.117 -0.164 0.000 1.002 113 I CA -0.449 60.693 61.300 -0.262 0.000 1.135 113 I CB 1.479 39.357 38.000 -0.204 0.000 1.288 113 I HN 0.399 nan 8.210 nan 0.000 0.448 114 I N 5.741 126.209 120.570 -0.170 0.000 2.355 114 I HA 0.232 4.408 4.170 0.009 0.000 0.288 114 I C -0.291 175.800 176.117 -0.044 0.000 0.999 114 I CA -0.567 60.663 61.300 -0.116 0.000 1.163 114 I CB 0.994 38.889 38.000 -0.175 0.000 1.316 114 I HN 0.536 nan 8.210 nan 0.000 0.454 115 H N 6.170 125.174 119.070 -0.110 0.000 2.594 115 H HA 0.339 4.897 4.556 0.003 0.000 0.304 115 H C 0.690 175.948 175.328 -0.117 0.000 1.068 115 H CA -0.429 55.568 56.048 -0.086 0.000 1.308 115 H CB 1.505 31.238 29.762 -0.047 0.000 1.409 115 H HN 0.394 nan 8.280 nan 0.000 0.460 116 V N 1.817 121.469 119.914 -0.435 0.000 3.541 116 V HA 0.152 4.277 4.120 0.009 0.000 0.267 116 V C 0.711 176.383 176.094 -0.702 0.000 1.213 116 V CA 0.831 62.860 62.300 -0.451 0.000 1.149 116 V CB -0.826 30.806 31.823 -0.318 0.000 0.822 116 V HN 0.752 nan 8.190 nan 0.000 0.462 117 T N 0.000 113.991 114.554 -0.939 0.000 3.816 117 T HA 0.000 4.355 4.350 0.009 0.000 0.228 117 T CA 0.000 61.532 62.100 -0.947 0.000 1.349 117 T CB 0.000 68.521 68.868 -0.578 0.000 0.612 117 T HN 0.000 nan 8.240 nan 0.000 0.658