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 3i1r_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE 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 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.988 1 M CB 0.000 32.498 32.600 -0.170 0.000 1.302 2 R N -0.423 120.091 120.500 0.023 0.000 2.147 2 R HA -0.151 4.189 4.340 0.000 0.000 0.158 2 R C -0.650 175.735 176.300 0.142 0.000 0.870 2 R CA 1.951 58.097 56.100 0.078 0.000 1.862 2 R CB -1.832 28.521 30.300 0.089 0.000 0.805 2 R HN 0.756 nan 8.270 nan 0.000 0.659 3 H N 2.699 121.764 119.070 -0.008 0.000 3.041 3 H HA -0.107 4.449 4.556 0.000 0.000 0.218 3 H C 0.910 176.233 175.328 -0.009 0.000 0.705 3 H CA 1.753 57.796 56.048 -0.008 0.000 1.472 3 H CB -0.096 29.662 29.762 -0.006 0.000 1.391 3 H HN 0.223 nan 8.280 nan 0.000 0.444 4 R N -0.180 120.353 120.500 0.054 0.000 3.892 4 R HA -0.180 4.160 4.340 0.000 0.000 0.441 4 R C -0.190 176.120 176.300 0.017 0.000 1.052 4 R CA 0.751 56.863 56.100 0.020 0.000 1.190 4 R CB -1.531 28.782 30.300 0.022 0.000 1.808 4 R HN 0.529 nan 8.270 nan 0.000 0.538 5 K N 1.577 121.992 120.400 0.025 0.000 2.144 5 K HA 0.388 4.708 4.320 0.000 0.000 0.270 5 K C 0.736 177.335 176.600 -0.002 0.000 1.005 5 K CA 0.062 56.355 56.287 0.010 0.000 0.932 5 K CB 1.199 33.707 32.500 0.013 0.000 1.021 5 K HN 0.207 nan 8.250 nan 0.000 0.462 6 S N -0.119 115.572 115.700 -0.014 0.000 2.704 6 S HA 0.826 5.296 4.470 0.000 0.000 0.305 6 S C 0.019 174.600 174.600 -0.033 0.000 1.107 6 S CA -0.578 57.607 58.200 -0.025 0.000 0.993 6 S CB 1.684 64.865 63.200 -0.033 0.000 1.110 6 S HN 0.890 nan 8.310 nan 0.000 0.534 7 G N 0.522 109.294 108.800 -0.046 0.000 3.445 7 G HA2 -0.054 3.906 3.960 0.000 0.000 0.686 7 G HA3 -0.054 3.906 3.960 0.000 0.000 0.686 7 G C -0.785 174.089 174.900 -0.042 0.000 1.113 7 G CA -1.033 44.030 45.100 -0.062 0.000 0.974 7 G HN 0.785 nan 8.290 nan 0.000 0.492 8 R N 1.531 122.002 120.500 -0.047 0.000 2.265 8 R HA 0.356 4.696 4.340 0.000 0.000 0.314 8 R C 1.645 177.951 176.300 0.011 0.000 1.053 8 R CA -0.290 55.804 56.100 -0.008 0.000 0.931 8 R CB 0.713 31.021 30.300 0.012 0.000 1.024 8 R HN 0.711 nan 8.270 nan 0.000 0.457 9 Q N 3.966 123.774 119.800 0.014 0.000 2.378 9 Q HA -0.049 4.291 4.340 0.000 0.000 0.205 9 Q C 0.132 176.150 176.000 0.029 0.000 0.954 9 Q CA 0.322 56.136 55.803 0.018 0.000 0.901 9 Q CB 0.265 29.006 28.738 0.006 0.000 0.981 9 Q HN 0.537 nan 8.270 nan 0.000 0.483 10 L N 2.147 123.393 121.223 0.037 0.000 3.941 10 L HA -0.303 4.037 4.340 0.000 0.000 0.455 10 L C -0.284 176.569 176.870 -0.028 0.000 1.179 10 L CA 1.772 56.629 54.840 0.028 0.000 0.782 10 L CB -2.824 39.290 42.059 0.092 0.000 1.679 10 L HN 0.589 nan 8.230 nan 0.000 0.871 11 N N -1.420 117.263 118.700 -0.028 0.000 2.686 11 N HA -0.275 4.465 4.740 0.000 0.000 0.249 11 N C 0.974 176.435 175.510 -0.081 0.000 1.082 11 N CA 1.425 54.447 53.050 -0.047 0.000 0.725 11 N CB -0.048 38.408 38.487 -0.051 0.000 1.009 11 N HN 0.617 nan 8.380 nan 0.000 0.545 12 R N -0.456 119.998 120.500 -0.076 0.000 3.460 12 R HA 0.474 4.814 4.340 0.000 0.000 0.219 12 R C -0.738 175.550 176.300 -0.019 0.000 1.633 12 R CA -0.603 55.433 56.100 -0.106 0.000 0.940 12 R CB 0.510 30.690 30.300 -0.200 0.000 1.845 12 R HN 0.184 nan 8.270 nan 0.000 0.528 13 N N -1.163 117.553 118.700 0.027 0.000 2.308 13 N HA 0.138 4.878 4.740 0.000 0.000 0.283 13 N C -0.365 175.193 175.510 0.080 0.000 1.105 13 N CA -0.544 52.537 53.050 0.051 0.000 0.840 13 N CB 1.771 40.289 38.487 0.052 0.000 1.633 13 N HN 0.318 nan 8.380 nan 0.000 0.476 14 S N 1.211 116.946 115.700 0.059 0.000 2.444 14 S HA -0.312 4.158 4.470 0.000 0.000 0.274 14 S C 1.586 176.236 174.600 0.084 0.000 1.130 14 S CA 2.825 61.061 58.200 0.061 0.000 1.243 14 S CB -0.590 62.631 63.200 0.036 0.000 1.166 14 S HN 0.802 nan 8.310 nan 0.000 0.439 15 S N 0.778 116.522 115.700 0.073 0.000 2.482 15 S HA -0.304 4.166 4.470 0.000 0.000 0.226 15 S C 1.557 176.224 174.600 0.111 0.000 1.048 15 S CA 1.884 60.125 58.200 0.069 0.000 1.158 15 S CB -1.317 61.913 63.200 0.051 0.000 1.130 15 S HN 0.744 nan 8.310 nan 0.000 0.413 16 H N 1.775 120.861 119.070 0.026 0.000 2.330 16 H HA -0.194 4.362 4.556 0.000 0.000 0.290 16 H C 2.564 177.922 175.328 0.049 0.000 1.111 16 H CA 2.157 58.219 56.048 0.022 0.000 1.226 16 H CB -0.025 29.744 29.762 0.013 0.000 1.355 16 H HN 0.229 nan 8.280 nan 0.000 0.485 17 R N -0.103 120.582 120.500 0.309 0.000 2.097 17 R HA -0.231 4.109 4.340 0.000 0.000 0.236 17 R C 2.658 179.181 176.300 0.371 0.000 1.135 17 R CA 1.980 58.283 56.100 0.339 0.000 0.934 17 R CB -0.491 29.963 30.300 0.257 0.000 0.846 17 R HN 0.551 nan 8.270 nan 0.000 0.431 18 Q N 0.166 120.099 119.800 0.221 0.000 2.077 18 Q HA -0.225 4.115 4.340 0.000 0.000 0.206 18 Q C 2.005 178.084 176.000 0.131 0.000 0.989 18 Q CA 2.071 57.971 55.803 0.161 0.000 0.853 18 Q CB -0.163 28.623 28.738 0.080 0.000 0.907 18 Q HN 0.404 nan 8.270 nan 0.000 0.418 19 A N 1.285 124.147 122.820 0.071 0.000 1.859 19 A HA -0.305 4.015 4.320 0.000 0.000 0.217 19 A C 2.160 179.743 177.584 -0.002 0.000 1.198 19 A CA 2.409 54.443 52.037 -0.004 0.000 0.629 19 A CB -1.023 17.919 19.000 -0.095 0.000 0.830 19 A HN 0.748 nan 8.150 nan 0.000 0.446 20 M N -2.049 117.552 119.600 0.001 0.000 2.073 20 M HA -0.113 4.367 4.480 0.000 0.000 0.258 20 M C 1.892 178.138 176.300 -0.091 0.000 1.070 20 M CA 2.396 57.645 55.300 -0.086 0.000 1.103 20 M CB -0.840 31.665 32.600 -0.160 0.000 1.321 20 M HN 0.166 nan 8.290 nan 0.000 0.405 21 F N 0.072 120.036 119.950 0.024 0.000 2.546 21 F HA 0.060 4.587 4.527 -0.000 0.000 0.298 21 F C 2.669 178.466 175.800 -0.004 0.000 1.120 21 F CA 1.031 59.037 58.000 0.010 0.000 1.456 21 F CB -0.365 38.641 39.000 0.009 0.000 1.088 21 F HN 0.206 nan 8.300 nan 0.000 0.572 22 R N 0.832 121.410 120.500 0.130 0.000 2.055 22 R HA -0.114 4.226 4.340 0.000 0.000 0.228 22 R C 1.939 178.253 176.300 0.023 0.000 1.143 22 R CA 1.805 57.937 56.100 0.053 0.000 0.945 22 R CB -0.375 29.932 30.300 0.011 0.000 0.841 22 R HN 0.314 nan 8.270 nan 0.000 0.429 23 N N 0.066 118.766 118.700 -0.001 0.000 2.149 23 N HA -0.221 4.519 4.740 0.000 0.000 0.188 23 N C 1.895 177.405 175.510 -0.000 0.000 1.019 23 N CA 1.361 54.404 53.050 -0.011 0.000 0.857 23 N CB -0.109 38.359 38.487 -0.032 0.000 0.997 23 N HN 0.225 nan 8.380 nan 0.000 0.426 24 M N 1.359 120.952 119.600 -0.012 0.000 2.067 24 M HA -0.130 4.350 4.480 0.000 0.000 0.260 24 M C 2.322 178.649 176.300 0.045 0.000 1.069 24 M CA 1.468 56.769 55.300 0.001 0.000 1.117 24 M CB -0.136 32.444 32.600 -0.034 0.000 1.334 24 M HN 0.191 nan 8.290 nan 0.000 0.407 25 A N -0.097 122.762 122.820 0.065 0.000 1.927 25 A HA -0.171 4.149 4.320 0.000 0.000 0.220 25 A C 2.252 179.860 177.584 0.039 0.000 1.185 25 A CA 2.152 54.224 52.037 0.059 0.000 0.639 25 A CB -1.842 17.190 19.000 0.054 0.000 0.820 25 A HN 0.651 nan 8.150 nan 0.000 0.451 26 G N -1.386 107.431 108.800 0.028 0.000 2.402 26 G HA2 -0.087 3.873 3.960 0.000 0.000 0.216 26 G HA3 -0.087 3.873 3.960 0.000 0.000 0.216 26 G C 1.807 176.727 174.900 0.034 0.000 1.162 26 G CA 1.207 46.319 45.100 0.019 0.000 0.777 26 G HN 0.492 nan 8.290 nan 0.000 0.539 27 S N 0.039 115.778 115.700 0.065 0.000 2.382 27 S HA -0.074 4.396 4.470 0.000 0.000 0.228 27 S C 2.126 176.829 174.600 0.172 0.000 1.027 27 S CA 0.940 59.229 58.200 0.149 0.000 0.991 27 S CB -0.185 63.102 63.200 0.144 0.000 0.823 27 S HN 0.238 nan 8.310 nan 0.000 0.469 28 L N 1.726 123.013 121.223 0.106 0.000 2.023 28 L HA 0.046 4.386 4.340 0.000 0.000 0.205 28 L C 2.194 179.117 176.870 0.088 0.000 1.073 28 L CA 1.546 56.449 54.840 0.104 0.000 0.745 28 L CB -0.957 41.150 42.059 0.080 0.000 0.900 28 L HN 0.115 nan 8.230 nan 0.000 0.435 29 V N 0.351 120.298 119.914 0.055 0.000 2.324 29 V HA -0.334 3.787 4.120 0.000 0.000 0.250 29 V C 2.765 178.870 176.094 0.018 0.000 1.060 29 V CA 2.245 64.568 62.300 0.038 0.000 1.042 29 V CB -0.860 30.971 31.823 0.015 0.000 0.650 29 V HN 0.534 nan 8.190 nan 0.000 0.450 30 R N -0.212 120.275 120.500 -0.021 0.000 2.070 30 R HA -0.159 4.181 4.340 0.000 0.000 0.227 30 R C 2.339 178.556 176.300 -0.138 0.000 1.147 30 R CA 2.198 58.219 56.100 -0.132 0.000 0.924 30 R CB -0.386 29.749 30.300 -0.274 0.000 0.827 30 R HN 0.622 nan 8.270 nan 0.000 0.431 31 H N -0.051 119.040 119.070 0.036 0.000 2.529 31 H HA 0.115 4.671 4.556 0.000 0.000 0.277 31 H C 0.337 175.693 175.328 0.046 0.000 0.999 31 H CA 1.085 57.155 56.048 0.038 0.000 1.256 31 H CB 0.389 30.174 29.762 0.038 0.000 1.402 31 H HN 0.437 nan 8.280 nan 0.000 0.566 32 E N -1.320 118.974 120.200 0.158 0.000 4.005 32 E HA -0.220 4.130 4.350 0.000 0.000 0.349 32 E C -0.671 176.007 176.600 0.129 0.000 0.635 32 E CA 1.147 57.624 56.400 0.129 0.000 1.238 32 E CB -1.510 28.254 29.700 0.107 0.000 1.698 32 E HN 0.394 nan 8.360 nan 0.000 0.418 33 I N 0.289 120.945 120.570 0.142 0.000 2.644 33 I HA 0.471 4.641 4.170 0.000 0.000 0.291 33 I C -0.234 175.959 176.117 0.127 0.000 1.180 33 I CA -0.832 60.546 61.300 0.130 0.000 1.040 33 I CB 1.681 39.745 38.000 0.107 0.000 1.255 33 I HN 0.113 nan 8.210 nan 0.000 0.422 34 I N 0.711 121.355 120.570 0.124 0.000 2.969 34 I HA 0.654 4.824 4.170 0.000 0.000 0.307 34 I C -0.864 175.287 176.117 0.056 0.000 1.149 34 I CA -0.981 60.364 61.300 0.074 0.000 1.008 34 I CB 2.272 40.289 38.000 0.029 0.000 1.232 34 I HN 0.518 nan 8.210 nan 0.000 0.435 35 K N 2.242 122.610 120.400 -0.054 0.000 2.213 35 K HA 0.654 4.974 4.320 0.000 0.000 0.270 35 K C -1.054 175.434 176.600 -0.186 0.000 1.002 35 K CA -0.032 56.095 56.287 -0.268 0.000 0.868 35 K CB 1.683 33.905 32.500 -0.464 0.000 1.093 35 K HN 0.927 nan 8.250 nan 0.000 0.454 36 T N 0.733 115.177 114.554 -0.184 0.000 2.754 36 T HA 0.240 4.590 4.350 0.000 0.000 0.296 36 T C -0.920 173.696 174.700 -0.139 0.000 1.205 36 T CA -0.467 61.552 62.100 -0.134 0.000 1.009 36 T CB 1.170 69.982 68.868 -0.092 0.000 1.368 36 T HN 0.743 nan 8.240 nan 0.000 0.509 37 T N 1.817 116.302 114.554 -0.114 0.000 2.926 37 T HA 0.232 4.582 4.350 0.000 0.000 0.307 37 T C 1.516 176.159 174.700 -0.095 0.000 1.059 37 T CA -0.477 61.554 62.100 -0.114 0.000 1.122 37 T CB 0.502 69.315 68.868 -0.092 0.000 0.972 37 T HN 0.453 nan 8.240 nan 0.000 0.545 38 L N 4.456 125.612 121.223 -0.112 0.000 1.944 38 L HA 0.084 4.424 4.340 0.000 0.000 0.218 38 L C -0.752 176.095 176.870 -0.038 0.000 1.075 38 L CA 1.870 56.661 54.840 -0.082 0.000 0.767 38 L CB -2.245 39.753 42.059 -0.102 0.000 0.890 38 L HN 0.589 nan 8.230 nan 0.000 0.434 39 P HA -0.232 nan 4.420 nan 0.000 0.217 39 P C 1.589 178.920 177.300 0.051 0.000 1.162 39 P CA 1.987 65.090 63.100 0.005 0.000 0.901 39 P CB -0.086 31.616 31.700 0.002 0.000 0.793 40 K N -0.562 119.869 120.400 0.051 0.000 2.001 40 K HA -0.239 4.081 4.320 0.000 0.000 0.223 40 K C 2.219 178.905 176.600 0.143 0.000 1.055 40 K CA 2.079 58.431 56.287 0.109 0.000 0.965 40 K CB -1.129 31.353 32.500 -0.030 0.000 0.730 40 K HN 0.009 nan 8.250 nan 0.000 0.449 41 A N 1.422 124.274 122.820 0.053 0.000 1.940 41 A HA -0.303 4.017 4.320 0.000 0.000 0.221 41 A C 1.911 179.533 177.584 0.063 0.000 1.190 41 A CA 2.219 54.286 52.037 0.051 0.000 0.647 41 A CB -0.535 18.470 19.000 0.008 0.000 0.821 41 A HN 0.310 nan 8.150 nan 0.000 0.457 42 K N -1.098 119.330 120.400 0.046 0.000 2.439 42 K HA -0.030 4.290 4.320 0.000 0.000 0.197 42 K C 1.660 178.275 176.600 0.025 0.000 1.041 42 K CA 0.881 57.184 56.287 0.026 0.000 0.970 42 K CB 0.069 32.574 32.500 0.008 0.000 0.773 42 K HN 0.467 nan 8.250 nan 0.000 0.479 43 E N 0.263 120.505 120.200 0.070 0.000 2.251 43 E HA -0.048 4.302 4.350 0.000 0.000 0.194 43 E C 1.773 178.365 176.600 -0.013 0.000 0.964 43 E CA 0.225 56.615 56.400 -0.018 0.000 0.868 43 E CB 0.118 29.785 29.700 -0.054 0.000 0.828 43 E HN 0.100 nan 8.360 nan 0.000 0.481 44 L N 1.924 123.265 121.223 0.197 0.000 2.081 44 L HA -0.193 4.147 4.340 0.000 0.000 0.212 44 L C 2.163 179.078 176.870 0.076 0.000 1.080 44 L CA 1.654 56.627 54.840 0.221 0.000 0.754 44 L CB -0.303 41.880 42.059 0.207 0.000 0.893 44 L HN -0.032 nan 8.230 nan 0.000 0.433 45 R N -0.881 119.640 120.500 0.036 0.000 2.096 45 R HA -0.157 4.183 4.340 0.000 0.000 0.240 45 R C 2.252 178.542 176.300 -0.017 0.000 1.139 45 R CA 1.758 57.861 56.100 0.005 0.000 0.952 45 R CB -0.430 29.864 30.300 -0.011 0.000 0.854 45 R HN 0.387 nan 8.270 nan 0.000 0.436 46 R N 0.243 120.714 120.500 -0.048 0.000 2.241 46 R HA -0.079 4.261 4.340 0.000 0.000 0.224 46 R C 2.018 178.278 176.300 -0.067 0.000 1.101 46 R CA 1.068 57.127 56.100 -0.069 0.000 0.995 46 R CB -0.051 30.184 30.300 -0.108 0.000 0.870 46 R HN 0.168 nan 8.270 nan 0.000 0.463 47 V N -0.554 119.326 119.914 -0.057 0.000 2.492 47 V HA -0.078 4.042 4.120 0.000 0.000 0.241 47 V C 2.175 178.265 176.094 -0.007 0.000 1.041 47 V CA 0.897 63.177 62.300 -0.033 0.000 1.057 47 V CB 0.034 31.862 31.823 0.008 0.000 0.711 47 V HN -0.002 nan 8.190 nan 0.000 0.468 48 V N -0.058 119.861 119.914 0.008 0.000 2.446 48 V HA -0.114 4.006 4.120 0.000 0.000 0.244 48 V C 2.446 178.526 176.094 -0.022 0.000 1.039 48 V CA 1.474 63.773 62.300 -0.002 0.000 1.045 48 V CB -0.496 31.336 31.823 0.015 0.000 0.681 48 V HN 0.548 nan 8.190 nan 0.000 0.459 49 E N 0.204 120.411 120.200 0.012 0.000 2.130 49 E HA -0.222 4.128 4.350 0.000 0.000 0.196 49 E C -0.272 176.365 176.600 0.061 0.000 0.998 49 E CA 1.793 58.246 56.400 0.088 0.000 0.806 49 E CB -1.175 28.579 29.700 0.089 0.000 0.738 49 E HN 0.546 nan 8.360 nan 0.000 0.459 50 P HA -0.133 nan 4.420 nan 0.000 0.214 50 P C 1.456 178.718 177.300 -0.063 0.000 1.162 50 P CA 0.698 63.793 63.100 -0.009 0.000 0.874 50 P CB -0.011 31.681 31.700 -0.013 0.000 0.784 51 L N -0.614 120.565 121.223 -0.074 0.000 2.040 51 L HA -0.253 4.087 4.340 0.000 0.000 0.228 51 L C 2.444 179.183 176.870 -0.218 0.000 1.092 51 L CA 1.893 56.660 54.840 -0.121 0.000 0.805 51 L CB -1.673 40.326 42.059 -0.099 0.000 0.905 51 L HN -0.031 nan 8.230 nan 0.000 0.443 52 I N -1.324 119.088 120.570 -0.263 0.000 2.127 52 I HA -0.350 3.820 4.170 0.000 0.000 0.241 52 I C 2.185 178.035 176.117 -0.445 0.000 1.075 52 I CA 1.892 62.927 61.300 -0.442 0.000 1.334 52 I CB -0.728 36.827 38.000 -0.742 0.000 1.040 52 I HN 0.323 nan 8.210 nan 0.000 0.405 53 T N 1.367 115.722 114.554 -0.332 0.000 2.822 53 T HA -0.187 4.163 4.350 0.000 0.000 0.270 53 T C 1.742 176.386 174.700 -0.095 0.000 1.064 53 T CA 1.127 63.148 62.100 -0.131 0.000 1.131 53 T CB -0.284 68.613 68.868 0.048 0.000 0.858 53 T HN 0.158 nan 8.240 nan 0.000 0.483 54 L N 1.460 122.606 121.223 -0.128 0.000 2.068 54 L HA 0.341 4.681 4.340 0.000 0.000 0.204 54 L C 2.527 179.323 176.870 -0.123 0.000 1.076 54 L CA 1.579 56.373 54.840 -0.077 0.000 0.753 54 L CB -1.186 40.837 42.059 -0.059 0.000 0.910 54 L HN 0.209 nan 8.230 nan 0.000 0.439 55 A N -0.824 121.747 122.820 -0.416 0.000 2.248 55 A HA -0.119 4.201 4.320 0.000 0.000 0.210 55 A C 2.017 179.515 177.584 -0.143 0.000 1.174 55 A CA 0.807 52.417 52.037 -0.710 0.000 0.750 55 A CB -0.638 17.678 19.000 -1.140 0.000 0.780 55 A HN 0.437 nan 8.150 nan 0.000 0.478 56 K N -0.174 120.178 120.400 -0.081 0.000 2.209 56 K HA -0.065 4.255 4.320 0.000 0.000 0.204 56 K C -0.131 176.516 176.600 0.078 0.000 1.048 56 K CA 0.945 57.235 56.287 0.004 0.000 0.940 56 K CB -0.230 32.274 32.500 0.006 0.000 0.729 56 K HN 0.340 nan 8.250 nan 0.000 0.451 57 T N 1.785 116.413 114.554 0.124 0.000 2.809 57 T HA 0.101 4.451 4.350 0.000 0.000 0.296 57 T C -1.040 173.798 174.700 0.231 0.000 1.015 57 T CA -0.714 61.472 62.100 0.142 0.000 0.954 57 T CB 1.528 70.459 68.868 0.105 0.000 0.950 57 T HN -0.044 nan 8.240 nan 0.000 0.450 58 D N 2.837 123.340 120.400 0.171 0.000 2.295 58 D HA 0.487 5.127 4.640 0.000 0.000 0.248 58 D C -0.184 176.094 176.300 -0.037 0.000 1.154 58 D CA 0.124 54.171 54.000 0.079 0.000 0.857 58 D CB 0.671 41.497 40.800 0.043 0.000 1.117 58 D HN 0.544 nan 8.370 nan 0.000 0.468 59 S N 1.567 117.191 115.700 -0.127 0.000 2.625 59 S HA 0.301 4.771 4.470 0.000 0.000 0.271 59 S C 0.656 175.150 174.600 -0.177 0.000 1.161 59 S CA -0.721 57.417 58.200 -0.104 0.000 0.820 59 S CB 1.104 64.286 63.200 -0.031 0.000 1.137 59 S HN 0.057 nan 8.310 nan 0.000 0.470 60 V N 1.667 121.506 119.914 -0.125 0.000 2.307 60 V HA -0.064 4.056 4.120 0.000 0.000 0.245 60 V C 3.074 179.112 176.094 -0.094 0.000 1.045 60 V CA 2.561 64.783 62.300 -0.130 0.000 1.024 60 V CB -1.665 30.104 31.823 -0.090 0.000 0.651 60 V HN 1.020 nan 8.190 nan 0.000 0.449 61 A N 0.669 123.461 122.820 -0.047 0.000 1.869 61 A HA -0.351 3.969 4.320 0.000 0.000 0.218 61 A C 2.022 179.621 177.584 0.025 0.000 1.203 61 A CA 2.686 54.720 52.037 -0.005 0.000 0.638 61 A CB -1.108 17.897 19.000 0.009 0.000 0.831 61 A HN 0.705 nan 8.150 nan 0.000 0.450 62 N N -1.208 117.517 118.700 0.041 0.000 2.223 62 N HA -0.155 4.585 4.740 0.000 0.000 0.185 62 N C 2.034 177.711 175.510 0.279 0.000 1.016 62 N CA 1.051 54.201 53.050 0.166 0.000 0.863 62 N CB -0.145 38.486 38.487 0.241 0.000 0.983 62 N HN 0.468 nan 8.380 nan 0.000 0.429 63 R N 0.897 121.369 120.500 -0.047 0.000 2.057 63 R HA 0.080 4.420 4.340 0.000 0.000 0.229 63 R C 2.225 178.617 176.300 0.153 0.000 1.136 63 R CA 0.756 56.801 56.100 -0.091 0.000 0.952 63 R CB -0.013 29.999 30.300 -0.479 0.000 0.848 63 R HN 0.170 nan 8.270 nan 0.000 0.430 64 R N 0.841 121.376 120.500 0.058 0.000 2.136 64 R HA -0.230 4.110 4.340 0.000 0.000 0.242 64 R C 2.264 178.682 176.300 0.197 0.000 1.131 64 R CA 1.482 57.645 56.100 0.107 0.000 0.937 64 R CB -1.180 29.144 30.300 0.040 0.000 0.863 64 R HN 0.157 nan 8.270 nan 0.000 0.435 65 L N 0.692 122.006 121.223 0.152 0.000 1.941 65 L HA -0.240 4.100 4.340 0.000 0.000 0.224 65 L C 2.452 179.423 176.870 0.169 0.000 1.081 65 L CA 2.446 57.371 54.840 0.142 0.000 0.784 65 L CB -1.291 40.840 42.059 0.121 0.000 0.894 65 L HN 0.327 nan 8.230 nan 0.000 0.436 66 A N -1.415 121.534 122.820 0.214 0.000 1.985 66 A HA -0.366 3.954 4.320 0.000 0.000 0.223 66 A C 2.314 180.021 177.584 0.205 0.000 1.189 66 A CA 2.517 54.677 52.037 0.204 0.000 0.658 66 A CB -1.421 17.768 19.000 0.315 0.000 0.820 66 A HN 0.648 nan 8.150 nan 0.000 0.464 67 F N 0.425 120.441 119.950 0.110 0.000 2.259 67 F HA 0.104 4.631 4.527 -0.000 0.000 0.298 67 F C 2.426 178.255 175.800 0.049 0.000 1.088 67 F CA 0.967 59.010 58.000 0.072 0.000 1.358 67 F CB -0.301 38.733 39.000 0.056 0.000 1.040 67 F HN 0.247 nan 8.300 nan 0.000 0.505 68 A N 1.224 124.102 122.820 0.097 0.000 1.933 68 A HA -0.058 4.262 4.320 0.000 0.000 0.218 68 A C 1.380 178.916 177.584 -0.081 0.000 1.175 68 A CA 0.788 52.825 52.037 0.000 0.000 0.628 68 A CB -0.480 18.564 19.000 0.074 0.000 0.814 68 A HN 0.327 nan 8.150 nan 0.000 0.444 69 R N -1.525 118.947 120.500 -0.047 0.000 2.607 69 R HA 0.458 4.798 4.340 0.000 0.000 0.261 69 R C 1.008 177.249 176.300 -0.099 0.000 1.051 69 R CA 0.505 56.571 56.100 -0.057 0.000 1.110 69 R CB -0.194 30.096 30.300 -0.017 0.000 1.158 69 R HN 0.685 nan 8.270 nan 0.000 0.543 70 T N -2.901 111.602 114.554 -0.086 0.000 10.665 70 T HA -0.323 4.027 4.350 0.000 0.000 0.384 70 T C 0.741 175.333 174.700 -0.180 0.000 1.689 70 T CA 1.446 63.492 62.100 -0.089 0.000 2.678 70 T CB -1.198 67.642 68.868 -0.047 0.000 2.663 70 T HN 0.854 nan 8.240 nan 0.000 0.987 71 R N 2.153 122.440 120.500 -0.356 0.000 3.121 71 R HA -0.094 4.246 4.340 0.000 0.000 0.233 71 R C -0.559 175.456 176.300 -0.476 0.000 0.884 71 R CA 1.515 57.228 56.100 -0.645 0.000 0.600 71 R CB -1.813 28.248 30.300 -0.399 0.000 1.023 71 R HN 1.017 nan 8.270 nan 0.000 0.482 72 D N -1.931 118.287 120.400 -0.304 0.000 2.804 72 D HA 0.216 4.856 4.640 0.000 0.000 0.209 72 D C -0.018 176.393 176.300 0.185 0.000 1.314 72 D CA -0.624 53.380 54.000 0.007 0.000 0.894 72 D CB 0.770 41.563 40.800 -0.013 0.000 1.615 72 D HN 0.114 nan 8.370 nan 0.000 0.571 73 N N 1.792 120.664 118.700 0.287 0.000 2.171 73 N HA -0.098 4.642 4.740 0.000 0.000 0.184 73 N C 1.362 176.959 175.510 0.145 0.000 1.021 73 N CA 0.565 53.769 53.050 0.256 0.000 0.854 73 N CB 0.167 38.761 38.487 0.179 0.000 0.994 73 N HN 0.571 nan 8.380 nan 0.000 0.426 74 E N 0.928 121.186 120.200 0.098 0.000 2.086 74 E HA -0.263 4.087 4.350 0.000 0.000 0.205 74 E C 1.871 178.510 176.600 0.065 0.000 1.027 74 E CA 1.793 58.229 56.400 0.061 0.000 0.830 74 E CB -0.135 29.584 29.700 0.033 0.000 0.751 74 E HN 0.539 nan 8.360 nan 0.000 0.456 75 I N -1.739 118.869 120.570 0.063 0.000 3.059 75 I HA -0.043 4.127 4.170 0.000 0.000 0.270 75 I C 2.139 178.308 176.117 0.088 0.000 1.238 75 I CA 0.467 61.798 61.300 0.052 0.000 1.478 75 I CB 0.235 38.250 38.000 0.026 0.000 1.097 75 I HN -0.053 nan 8.210 nan 0.000 0.455 76 V N 1.084 121.089 119.914 0.151 0.000 2.970 76 V HA 0.033 4.153 4.120 0.000 0.000 0.260 76 V C 2.524 178.793 176.094 0.291 0.000 1.100 76 V CA 1.505 63.952 62.300 0.244 0.000 1.122 76 V CB -0.321 31.703 31.823 0.335 0.000 0.721 76 V HN 0.597 nan 8.190 nan 0.000 0.483 77 A N -0.305 122.625 122.820 0.183 0.000 1.911 77 A HA -0.045 4.275 4.320 0.000 0.000 0.212 77 A C 2.230 179.898 177.584 0.139 0.000 1.189 77 A CA 1.413 53.545 52.037 0.157 0.000 0.639 77 A CB -0.409 18.646 19.000 0.091 0.000 0.839 77 A HN 0.526 nan 8.150 nan 0.000 0.449 78 K N -0.192 120.261 120.400 0.089 0.000 2.002 78 K HA -0.011 4.309 4.320 0.000 0.000 0.209 78 K C 0.210 176.834 176.600 0.040 0.000 1.048 78 K CA 0.503 56.822 56.287 0.053 0.000 0.930 78 K CB -0.535 31.982 32.500 0.028 0.000 0.714 78 K HN 0.414 nan 8.250 nan 0.000 0.438 79 L N 1.311 122.533 121.223 -0.001 0.000 2.529 79 L HA -0.104 4.236 4.340 0.000 0.000 0.287 79 L C 0.519 177.371 176.870 -0.030 0.000 1.241 79 L CA 0.491 55.245 54.840 -0.143 0.000 0.857 79 L CB -0.112 41.758 42.059 -0.315 0.000 1.113 79 L HN 0.406 nan 8.230 nan 0.000 0.504 80 F N -1.216 118.740 119.950 0.011 0.000 2.532 80 F HA -0.394 4.133 4.527 0.000 0.000 0.720 80 F C 1.767 177.569 175.800 0.003 0.000 0.486 80 F CA 1.723 59.728 58.000 0.007 0.000 0.788 80 F CB -1.257 37.749 39.000 0.011 0.000 1.642 80 F HN 0.591 nan 8.300 nan 0.000 0.271 81 N N 0.024 118.849 118.700 0.208 0.000 2.207 81 N HA -0.023 4.717 4.740 0.000 0.000 0.182 81 N C 1.672 177.215 175.510 0.055 0.000 1.020 81 N CA 1.758 54.872 53.050 0.106 0.000 0.858 81 N CB -0.105 38.430 38.487 0.081 0.000 0.991 81 N HN 0.709 nan 8.380 nan 0.000 0.427 82 E N -0.765 119.459 120.200 0.039 0.000 2.329 82 E HA 0.129 4.479 4.350 0.000 0.000 0.189 82 E C 1.459 178.044 176.600 -0.026 0.000 0.997 82 E CA -0.281 56.118 56.400 -0.001 0.000 1.062 82 E CB 0.007 29.708 29.700 0.001 0.000 1.260 82 E HN -0.125 nan 8.360 nan 0.000 0.490 83 L N 1.412 122.632 121.223 -0.005 0.000 2.046 83 L HA -0.055 4.286 4.340 0.000 0.000 0.208 83 L C 2.174 179.077 176.870 0.055 0.000 1.077 83 L CA 2.169 57.031 54.840 0.036 0.000 0.747 83 L CB -1.398 40.726 42.059 0.108 0.000 0.896 83 L HN 0.354 nan 8.230 nan 0.000 0.432 84 G N 0.726 109.516 108.800 -0.016 0.000 2.777 84 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 84 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 84 G C -0.587 174.320 174.900 0.012 0.000 1.295 84 G CA 1.203 46.285 45.100 -0.031 0.000 0.800 84 G HN 0.355 nan 8.290 nan 0.000 0.637 85 P HA -0.193 nan 4.420 nan 0.000 0.217 85 P C 1.695 178.966 177.300 -0.049 0.000 1.151 85 P CA 1.756 64.855 63.100 -0.001 0.000 0.849 85 P CB -0.173 31.528 31.700 0.002 0.000 0.787 86 R N -0.338 120.082 120.500 -0.134 0.000 2.091 86 R HA -0.117 4.223 4.340 0.000 0.000 0.238 86 R C 1.455 177.543 176.300 -0.353 0.000 1.136 86 R CA 1.612 57.525 56.100 -0.312 0.000 0.959 86 R CB -0.758 29.236 30.300 -0.509 0.000 0.856 86 R HN 0.106 nan 8.270 nan 0.000 0.437 87 F N 0.097 120.041 119.950 -0.011 0.000 2.668 87 F HA 0.396 4.923 4.527 -0.000 0.000 0.297 87 F C 1.557 177.389 175.800 0.054 0.000 1.124 87 F CA -0.007 58.020 58.000 0.045 0.000 1.353 87 F CB 0.383 39.360 39.000 -0.038 0.000 0.992 87 F HN 0.118 nan 8.300 nan 0.000 0.524 88 A N -0.237 122.665 122.820 0.136 0.000 2.125 88 A HA -0.103 4.217 4.320 0.000 0.000 0.219 88 A C 1.502 179.157 177.584 0.118 0.000 1.156 88 A CA 1.565 53.665 52.037 0.104 0.000 0.671 88 A CB -0.638 18.396 19.000 0.056 0.000 0.794 88 A HN 0.245 nan 8.150 nan 0.000 0.459 89 S N -1.192 114.587 115.700 0.132 0.000 2.422 89 S HA 0.583 5.053 4.470 0.000 0.000 0.226 89 S C -0.272 174.405 174.600 0.128 0.000 1.242 89 S CA -0.655 57.609 58.200 0.108 0.000 1.231 89 S CB 0.094 63.335 63.200 0.068 0.000 1.067 89 S HN 0.448 nan 8.310 nan 0.000 0.462 90 R N 0.412 121.022 120.500 0.184 0.000 2.515 90 R HA 0.644 4.984 4.340 0.000 0.000 0.291 90 R C 1.027 177.380 176.300 0.088 0.000 1.046 90 R CA -0.058 56.137 56.100 0.158 0.000 0.914 90 R CB 1.164 31.626 30.300 0.271 0.000 1.191 90 R HN 0.283 nan 8.270 nan 0.000 0.435 91 A N 3.242 126.061 122.820 -0.002 0.000 1.870 91 A HA -0.082 4.238 4.320 0.000 0.000 0.219 91 A C 0.990 178.482 177.584 -0.153 0.000 1.224 91 A CA 2.211 54.218 52.037 -0.049 0.000 0.650 91 A CB -0.589 18.375 19.000 -0.060 0.000 0.836 91 A HN 0.832 nan 8.150 nan 0.000 0.454 92 G N -4.958 103.621 108.800 -0.368 0.000 2.791 92 G HA2 0.523 4.483 3.960 0.000 0.000 0.158 92 G HA3 0.523 4.483 3.960 0.000 0.000 0.158 92 G C 0.703 174.989 174.900 -1.023 0.000 1.193 92 G CA 0.500 45.118 45.100 -0.803 0.000 1.032 92 G HN 1.817 nan 8.290 nan 0.000 0.557 93 G N -0.701 107.660 108.800 -0.732 0.000 2.386 93 G HA2 -0.235 3.725 3.960 0.000 0.000 0.295 93 G HA3 -0.235 3.725 3.960 0.000 0.000 0.295 93 G C 0.420 175.046 174.900 -0.456 0.000 0.979 93 G CA 1.047 45.886 45.100 -0.434 0.000 1.193 93 G HN 0.851 nan 8.290 nan 0.000 0.508 94 Y N -0.441 119.686 120.300 -0.288 0.000 2.578 94 Y HA 0.338 4.888 4.550 0.000 0.000 0.297 94 Y C 1.790 177.503 175.900 -0.311 0.000 1.176 94 Y CA 0.783 58.529 58.100 -0.590 0.000 1.315 94 Y CB 0.398 38.176 38.460 -1.136 0.000 1.031 94 Y HN 0.303 nan 8.280 nan 0.000 0.524 95 T N 0.835 115.342 114.554 -0.079 0.000 2.933 95 T HA 0.601 4.951 4.350 0.000 0.000 0.305 95 T C -0.912 173.786 174.700 -0.002 0.000 1.092 95 T CA -1.007 61.087 62.100 -0.010 0.000 1.008 95 T CB 1.550 70.413 68.868 -0.007 0.000 1.102 95 T HN 0.290 nan 8.240 nan 0.000 0.469 96 R N 2.436 122.954 120.500 0.030 0.000 2.795 96 R HA 0.804 5.144 4.340 0.000 0.000 0.275 96 R C -1.384 174.942 176.300 0.042 0.000 0.981 96 R CA -0.958 55.158 56.100 0.028 0.000 0.917 96 R CB 1.356 31.675 30.300 0.033 0.000 1.202 96 R HN 0.452 nan 8.270 nan 0.000 0.469 97 I N 3.345 123.936 120.570 0.035 0.000 2.404 97 I HA 0.325 4.495 4.170 0.000 0.000 0.293 97 I C -0.691 175.460 176.117 0.056 0.000 0.992 97 I CA -1.089 60.238 61.300 0.045 0.000 1.149 97 I CB 1.848 39.863 38.000 0.024 0.000 1.315 97 I HN 0.455 nan 8.210 nan 0.000 0.446 98 L N 6.856 128.135 121.223 0.093 0.000 2.316 98 L HA 0.394 4.734 4.340 0.000 0.000 0.280 98 L C -0.184 176.754 176.870 0.113 0.000 1.006 98 L CA -0.779 54.126 54.840 0.108 0.000 0.836 98 L CB 1.166 43.306 42.059 0.134 0.000 1.221 98 L HN 0.474 nan 8.230 nan 0.000 0.418 99 K N 2.098 122.535 120.400 0.062 0.000 2.383 99 K HA 0.115 4.435 4.320 0.000 0.000 0.286 99 K C 0.672 177.311 176.600 0.064 0.000 1.051 99 K CA -0.219 56.084 56.287 0.027 0.000 0.974 99 K CB 0.813 33.316 32.500 0.005 0.000 0.968 99 K HN 0.818 nan 8.250 nan 0.000 0.475 100 C N 0.456 119.778 119.300 0.037 0.000 3.491 100 C HA 0.344 4.804 4.460 0.000 0.000 0.298 100 C C 0.785 175.804 174.990 0.049 0.000 1.424 100 C CA 0.032 59.101 59.018 0.085 0.000 1.772 100 C CB -0.955 26.881 27.740 0.159 0.000 2.447 100 C HN 0.999 nan 8.230 nan 0.000 0.670 101 G N 1.412 110.174 108.800 -0.063 0.000 3.265 101 G HA2 0.069 4.029 3.960 0.000 0.000 0.488 101 G HA3 0.069 4.029 3.960 0.000 0.000 0.488 101 G C -0.496 174.434 174.900 0.051 0.000 0.742 101 G CA 0.299 45.306 45.100 -0.155 0.000 0.841 101 G HN 1.563 nan 8.290 nan 0.000 0.457 102 F N -1.364 118.569 119.950 -0.029 0.000 2.173 102 F HA -0.126 4.401 4.527 0.000 0.000 0.509 102 F C 0.683 176.466 175.800 -0.028 0.000 1.273 102 F CA 0.683 58.669 58.000 -0.024 0.000 1.634 102 F CB -0.806 38.186 39.000 -0.013 0.000 2.601 102 F HN 0.977 nan 8.300 nan 0.000 0.728 103 R N 2.475 123.017 120.500 0.069 0.000 2.390 103 R HA 0.691 5.031 4.340 0.000 0.000 0.291 103 R C 1.169 177.504 176.300 0.059 0.000 1.070 103 R CA 0.426 56.545 56.100 0.032 0.000 1.014 103 R CB 1.258 31.547 30.300 -0.018 0.000 1.007 103 R HN 0.675 nan 8.270 nan 0.000 0.466 104 A N 3.942 126.787 122.820 0.041 0.000 1.855 104 A HA -0.078 4.242 4.320 0.000 0.000 0.215 104 A C 2.057 179.657 177.584 0.026 0.000 1.191 104 A CA 1.603 53.662 52.037 0.036 0.000 0.613 104 A CB -1.329 17.685 19.000 0.024 0.000 0.829 104 A HN 0.967 nan 8.150 nan 0.000 0.442 105 G N 0.254 109.063 108.800 0.015 0.000 2.503 105 G HA2 -0.256 3.704 3.960 0.000 0.000 0.221 105 G HA3 -0.256 3.704 3.960 0.000 0.000 0.221 105 G C 0.830 175.737 174.900 0.011 0.000 1.131 105 G CA 1.770 46.875 45.100 0.009 0.000 0.756 105 G HN 0.752 nan 8.290 nan 0.000 0.572 106 D N -2.744 117.666 120.400 0.016 0.000 2.672 106 D HA 0.003 4.643 4.640 0.000 0.000 0.287 106 D C 0.501 176.823 176.300 0.038 0.000 1.559 106 D CA -0.146 53.864 54.000 0.018 0.000 0.796 106 D CB -1.796 39.006 40.800 0.003 0.000 1.181 106 D HN 0.322 nan 8.370 nan 0.000 0.458 107 N N -0.204 118.535 118.700 0.066 0.000 2.681 107 N HA -0.263 4.477 4.740 0.000 0.000 0.250 107 N C -0.298 175.295 175.510 0.138 0.000 1.133 107 N CA 0.386 53.520 53.050 0.139 0.000 0.732 107 N CB -0.811 37.750 38.487 0.125 0.000 1.107 107 N HN 0.471 nan 8.380 nan 0.000 0.559 108 A N 0.833 123.673 122.820 0.033 0.000 2.401 108 A HA 0.410 4.730 4.320 0.000 0.000 0.259 108 A C -2.035 175.440 177.584 -0.183 0.000 1.103 108 A CA -0.929 51.078 52.037 -0.051 0.000 0.789 108 A CB 0.456 19.421 19.000 -0.060 0.000 1.035 108 A HN 0.232 nan 8.150 nan 0.000 0.491 109 P HA 0.146 nan 4.420 nan 0.000 0.267 109 P C -0.643 176.446 177.300 -0.351 0.000 1.205 109 P CA 0.448 63.209 63.100 -0.565 0.000 0.765 109 P CB 0.638 32.082 31.700 -0.426 0.000 0.828 110 M N 1.799 121.181 119.600 -0.362 0.000 2.761 110 M HA 0.788 5.268 4.480 0.000 0.000 0.305 110 M C -0.231 175.943 176.300 -0.211 0.000 1.235 110 M CA -0.899 54.253 55.300 -0.246 0.000 0.850 110 M CB 2.370 34.835 32.600 -0.226 0.000 1.744 110 M HN 0.433 nan 8.290 nan 0.000 0.480 111 A N 0.745 123.435 122.820 -0.216 0.000 2.599 111 A HA 0.705 5.025 4.320 0.000 0.000 0.294 111 A C -2.268 175.175 177.584 -0.235 0.000 1.055 111 A CA -0.659 51.282 52.037 -0.160 0.000 0.683 111 A CB 1.041 20.000 19.000 -0.067 0.000 1.278 111 A HN 0.669 nan 8.150 nan 0.000 0.412 112 Y N 0.449 120.741 120.300 -0.014 0.000 2.310 112 Y HA 0.639 5.189 4.550 0.000 0.000 0.326 112 Y C 0.433 176.334 175.900 0.003 0.000 1.151 112 Y CA -0.063 58.034 58.100 -0.005 0.000 1.195 112 Y CB 1.477 39.938 38.460 0.001 0.000 1.210 112 Y HN 0.658 nan 8.280 nan 0.000 0.483 113 I N 3.848 124.512 120.570 0.157 0.000 2.545 113 I HA 0.455 4.625 4.170 0.000 0.000 0.292 113 I C -1.302 174.885 176.117 0.117 0.000 1.040 113 I CA -0.564 60.801 61.300 0.108 0.000 1.068 113 I CB 1.705 39.746 38.000 0.067 0.000 1.251 113 I HN 0.892 nan 8.210 nan 0.000 0.424 114 E N 6.880 127.140 120.200 0.100 0.000 2.408 114 E HA 0.475 4.825 4.350 0.000 0.000 0.275 114 E C -1.627 175.037 176.600 0.108 0.000 0.935 114 E CA -0.987 55.475 56.400 0.103 0.000 0.775 114 E CB 2.008 31.762 29.700 0.091 0.000 1.277 114 E HN 0.541 nan 8.360 nan 0.000 0.455 115 L N 1.066 122.373 121.223 0.140 0.000 2.476 115 L HA 0.192 4.532 4.340 0.000 0.000 0.264 115 L C 0.368 177.371 176.870 0.221 0.000 1.224 115 L CA -0.763 54.207 54.840 0.216 0.000 0.821 115 L CB 0.730 42.980 42.059 0.319 0.000 1.101 115 L HN 0.491 nan 8.230 nan 0.000 0.488 116 V N 2.128 122.232 119.914 0.316 0.000 2.184 116 V HA 0.264 4.384 4.120 0.000 0.000 0.262 116 V C -0.480 175.736 176.094 0.204 0.000 1.209 116 V CA 0.668 63.106 62.300 0.229 0.000 1.070 116 V CB -0.578 31.363 31.823 0.196 0.000 1.244 116 V HN 1.108 nan 8.190 nan 0.000 0.477 117 D N 2.837 123.308 120.400 0.119 0.000 2.082 117 D HA -0.100 4.540 4.640 0.000 0.000 0.804 117 D C 1.192 177.506 176.300 0.023 0.000 0.317 117 D CA 0.269 54.295 54.000 0.042 0.000 1.296 117 D CB -0.427 40.362 40.800 -0.019 0.000 1.150 117 D HN 0.409 nan 8.370 nan 0.000 0.349 118 R N 0.008 120.529 120.500 0.035 0.000 1.256 118 R HA -0.359 3.981 4.340 0.000 0.000 0.029 118 R C 1.336 177.640 176.300 0.006 0.000 0.960 118 R CA 3.019 59.138 56.100 0.031 0.000 1.873 118 R CB -2.306 28.020 30.300 0.043 0.000 0.236 118 R HN 0.649 nan 8.270 nan 0.000 0.696 119 S N 0.062 115.763 115.700 0.002 0.000 4.157 119 S HA -0.351 4.119 4.470 0.000 0.000 0.542 119 S C 0.290 174.893 174.600 0.004 0.000 1.864 119 S CA 2.537 60.735 58.200 -0.003 0.000 4.245 119 S CB -1.125 62.067 63.200 -0.014 0.000 0.266 119 S HN 0.749 nan 8.310 nan 0.000 0.457 120 E N 0.000 120.202 120.200 0.004 0.000 2.725 120 E HA 0.000 4.350 4.350 0.000 0.000 0.291 120 E CA 0.000 56.407 56.400 0.011 0.000 0.976 120 E CB 0.000 29.714 29.700 0.023 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440