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 2qoz_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 0.000 176.197 176.300 -0.172 0.000 1.140 1 M CA 0.000 55.151 55.300 -0.249 0.000 0.988 1 M CB 0.000 32.271 32.600 -0.548 0.000 1.302 2 R N 1.415 121.870 120.500 -0.076 0.000 3.977 2 R HA -0.147 4.193 4.340 0.000 0.000 0.428 2 R C -0.970 175.390 176.300 0.101 0.000 1.079 2 R CA 1.342 57.449 56.100 0.012 0.000 1.269 2 R CB -1.854 28.460 30.300 0.024 0.000 1.856 2 R HN 0.667 nan 8.270 nan 0.000 0.551 3 H N 2.065 121.135 119.070 0.001 0.000 3.243 3 H HA -0.007 4.549 4.556 0.000 0.000 0.267 3 H C 1.133 176.461 175.328 -0.000 0.000 0.875 3 H CA 1.463 57.511 56.048 0.000 0.000 1.413 3 H CB 0.241 30.003 29.762 0.000 0.000 1.459 3 H HN 0.166 nan 8.280 nan 0.000 0.536 4 R N 0.548 121.108 120.500 0.099 0.000 3.994 4 R HA -0.199 4.141 4.340 0.000 0.000 0.403 4 R C -0.161 176.163 176.300 0.039 0.000 1.126 4 R CA 0.766 56.892 56.100 0.044 0.000 1.143 4 R CB -1.165 29.154 30.300 0.031 0.000 1.695 4 R HN 0.571 nan 8.270 nan 0.000 0.555 5 K N 0.846 121.276 120.400 0.049 0.000 2.270 5 K HA 0.258 4.578 4.320 0.000 0.000 0.276 5 K C 0.814 177.427 176.600 0.022 0.000 1.023 5 K CA 0.134 56.441 56.287 0.032 0.000 0.955 5 K CB 1.529 34.048 32.500 0.031 0.000 0.975 5 K HN 0.006 nan 8.250 nan 0.000 0.471 6 S N 0.752 116.460 115.700 0.013 0.000 2.505 6 S HA 0.668 5.138 4.470 0.000 0.000 0.273 6 S C 0.298 174.902 174.600 0.006 0.000 1.123 6 S CA 0.328 58.531 58.200 0.006 0.000 1.006 6 S CB 0.483 63.682 63.200 -0.002 0.000 1.243 6 S HN 0.943 nan 8.310 nan 0.000 0.498 7 G N 0.649 109.448 108.800 -0.002 0.000 2.692 7 G HA2 -0.165 3.795 3.960 0.000 0.000 0.248 7 G HA3 -0.165 3.795 3.960 0.000 0.000 0.248 7 G C -0.388 174.519 174.900 0.012 0.000 1.340 7 G CA 0.406 45.507 45.100 0.001 0.000 0.896 7 G HN 0.903 nan 8.290 nan 0.000 0.570 8 R N -0.404 120.116 120.500 0.032 0.000 3.090 8 R HA 0.193 4.533 4.340 0.000 0.000 0.264 8 R C 1.168 177.520 176.300 0.086 0.000 1.380 8 R CA 0.644 56.775 56.100 0.051 0.000 0.952 8 R CB -0.245 30.084 30.300 0.048 0.000 1.428 8 R HN 0.995 nan 8.270 nan 0.000 0.371 9 Q N 4.718 124.556 119.800 0.065 0.000 2.508 9 Q HA -0.111 4.229 4.340 0.000 0.000 0.214 9 Q C 1.036 177.072 176.000 0.059 0.000 0.979 9 Q CA 0.821 56.663 55.803 0.065 0.000 0.911 9 Q CB 0.152 28.915 28.738 0.042 0.000 0.969 9 Q HN 0.648 nan 8.270 nan 0.000 0.504 10 L N -0.035 121.226 121.223 0.064 0.000 3.542 10 L HA -0.414 3.926 4.340 0.000 0.000 0.053 10 L C 0.163 177.042 176.870 0.015 0.000 4.355 10 L CA 2.681 57.548 54.840 0.044 0.000 0.629 10 L CB -1.589 40.488 42.059 0.030 0.000 3.504 10 L HN 0.810 nan 8.230 nan 0.000 0.781 11 N N -1.811 116.891 118.700 0.004 0.000 2.815 11 N HA 0.199 4.939 4.740 0.000 0.000 0.212 11 N C -0.672 174.848 175.510 0.017 0.000 1.306 11 N CA -0.049 53.004 53.050 0.005 0.000 1.744 11 N CB 0.525 39.010 38.487 -0.004 0.000 1.438 11 N HN 0.330 nan 8.380 nan 0.000 0.632 12 R N 0.408 120.924 120.500 0.028 0.000 2.741 12 R HA 0.280 4.620 4.340 0.000 0.000 0.276 12 R C -1.473 174.864 176.300 0.061 0.000 1.028 12 R CA -0.724 55.414 56.100 0.064 0.000 0.865 12 R CB 0.322 30.712 30.300 0.150 0.000 1.268 12 R HN 0.223 nan 8.270 nan 0.000 0.475 13 N N -0.007 118.733 118.700 0.068 0.000 2.381 13 N HA -0.011 4.729 4.740 0.000 0.000 0.241 13 N C 0.311 175.864 175.510 0.072 0.000 1.279 13 N CA 0.384 53.466 53.050 0.053 0.000 0.896 13 N CB 0.639 39.145 38.487 0.032 0.000 1.118 13 N HN 0.512 nan 8.380 nan 0.000 0.438 14 S N -0.321 115.413 115.700 0.056 0.000 2.507 14 S HA -0.139 4.331 4.470 0.000 0.000 0.235 14 S C 1.463 176.103 174.600 0.067 0.000 0.988 14 S CA 0.986 59.224 58.200 0.062 0.000 0.944 14 S CB -0.738 62.490 63.200 0.047 0.000 0.762 14 S HN 0.717 nan 8.310 nan 0.000 0.526 15 S N -1.249 114.488 115.700 0.062 0.000 2.489 15 S HA 0.006 4.476 4.470 0.000 0.000 0.228 15 S C 1.561 176.221 174.600 0.100 0.000 0.995 15 S CA 0.646 58.879 58.200 0.055 0.000 0.934 15 S CB -0.533 62.680 63.200 0.023 0.000 0.771 15 S HN 0.817 nan 8.310 nan 0.000 0.522 16 H N 1.476 120.534 119.070 -0.020 0.000 2.334 16 H HA 0.232 4.788 4.556 0.000 0.000 0.315 16 H C 2.200 177.491 175.328 -0.062 0.000 1.056 16 H CA 0.086 56.106 56.048 -0.046 0.000 1.418 16 H CB 0.208 29.932 29.762 -0.064 0.000 1.464 16 H HN 0.307 nan 8.280 nan 0.000 0.587 17 R N 0.627 121.109 120.500 -0.031 0.000 2.211 17 R HA -0.128 4.212 4.340 0.000 0.000 0.240 17 R C 1.492 177.855 176.300 0.105 0.000 1.144 17 R CA 0.844 56.882 56.100 -0.104 0.000 0.992 17 R CB -0.196 30.148 30.300 0.073 0.000 0.869 17 R HN 0.408 nan 8.270 nan 0.000 0.462 18 Q N -0.044 119.814 119.800 0.096 0.000 2.265 18 Q HA 0.149 4.489 4.340 0.000 0.000 0.217 18 Q C 0.421 176.467 176.000 0.076 0.000 0.916 18 Q CA 0.364 56.227 55.803 0.101 0.000 0.948 18 Q CB 0.834 29.614 28.738 0.071 0.000 1.020 18 Q HN 0.463 nan 8.270 nan 0.000 0.462 19 A N -0.892 121.958 122.820 0.049 0.000 1.602 19 A HA 0.025 4.345 4.320 0.000 0.000 0.198 19 A C 1.283 178.828 177.584 -0.064 0.000 1.957 19 A CA -0.011 52.044 52.037 0.029 0.000 1.550 19 A CB -0.496 18.549 19.000 0.075 0.000 1.537 19 A HN 0.340 nan 8.150 nan 0.000 0.312 20 M N -0.641 118.797 119.600 -0.270 0.000 2.623 20 M HA 0.069 4.550 4.480 0.000 0.000 0.258 20 M C 0.754 176.737 176.300 -0.529 0.000 1.067 20 M CA 1.800 56.774 55.300 -0.544 0.000 1.068 20 M CB -0.340 31.671 32.600 -0.982 0.000 1.409 20 M HN 0.519 nan 8.290 nan 0.000 0.504 21 F N -2.517 117.383 119.950 -0.084 0.000 2.619 21 F HA 0.205 4.732 4.527 0.000 0.000 0.281 21 F C 2.287 178.067 175.800 -0.032 0.000 1.065 21 F CA -0.302 57.665 58.000 -0.055 0.000 1.304 21 F CB -0.221 38.750 39.000 -0.048 0.000 1.059 21 F HN -0.090 nan 8.300 nan 0.000 0.648 22 R N 1.240 121.834 120.500 0.156 0.000 2.080 22 R HA -0.166 4.174 4.340 0.000 0.000 0.236 22 R C 1.663 178.001 176.300 0.063 0.000 1.137 22 R CA 2.061 58.214 56.100 0.089 0.000 0.943 22 R CB -0.429 29.907 30.300 0.059 0.000 0.846 22 R HN 0.236 nan 8.270 nan 0.000 0.431 23 N N 0.382 119.107 118.700 0.042 0.000 2.364 23 N HA -0.209 4.531 4.740 0.000 0.000 0.183 23 N C 1.721 177.251 175.510 0.035 0.000 1.022 23 N CA 1.482 54.550 53.050 0.031 0.000 0.883 23 N CB -0.084 38.410 38.487 0.012 0.000 0.965 23 N HN 0.406 nan 8.380 nan 0.000 0.438 24 M N 0.802 120.430 119.600 0.046 0.000 2.191 24 M HA 0.046 4.526 4.480 0.000 0.000 0.262 24 M C 2.185 178.526 176.300 0.068 0.000 1.083 24 M CA 0.981 56.314 55.300 0.054 0.000 1.154 24 M CB -0.035 32.617 32.600 0.087 0.000 1.344 24 M HN 0.062 nan 8.290 nan 0.000 0.431 25 A N 0.503 123.371 122.820 0.081 0.000 1.892 25 A HA -0.132 4.188 4.320 0.000 0.000 0.218 25 A C 2.304 179.920 177.584 0.053 0.000 1.188 25 A CA 2.109 54.180 52.037 0.058 0.000 0.631 25 A CB -2.013 17.014 19.000 0.044 0.000 0.822 25 A HN 0.677 nan 8.150 nan 0.000 0.447 26 G N -0.952 107.882 108.800 0.055 0.000 2.469 26 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 26 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 26 G C 1.831 176.782 174.900 0.086 0.000 1.136 26 G CA 1.477 46.612 45.100 0.059 0.000 0.759 26 G HN 0.510 nan 8.290 nan 0.000 0.562 27 S N 0.008 115.767 115.700 0.099 0.000 2.355 27 S HA 0.008 4.478 4.470 0.000 0.000 0.222 27 S C 2.152 176.871 174.600 0.199 0.000 1.031 27 S CA 0.569 58.866 58.200 0.162 0.000 0.993 27 S CB -0.267 62.968 63.200 0.059 0.000 0.859 27 S HN 0.223 nan 8.310 nan 0.000 0.453 28 L N 2.220 123.510 121.223 0.111 0.000 2.012 28 L HA -0.079 4.261 4.340 0.000 0.000 0.210 28 L C 2.141 179.074 176.870 0.105 0.000 1.073 28 L CA 1.784 56.685 54.840 0.103 0.000 0.748 28 L CB -1.189 40.908 42.059 0.065 0.000 0.891 28 L HN 0.195 nan 8.230 nan 0.000 0.431 29 V N -0.121 119.838 119.914 0.074 0.000 2.688 29 V HA -0.242 3.878 4.120 0.000 0.000 0.256 29 V C 2.570 178.694 176.094 0.049 0.000 1.084 29 V CA 1.329 63.656 62.300 0.045 0.000 1.103 29 V CB -0.660 31.171 31.823 0.012 0.000 0.688 29 V HN 0.440 nan 8.190 nan 0.000 0.480 30 R N -0.348 120.202 120.500 0.084 0.000 1.991 30 R HA 0.068 4.408 4.340 0.000 0.000 0.205 30 R C 2.293 178.588 176.300 -0.009 0.000 1.356 30 R CA 1.011 57.113 56.100 0.004 0.000 1.066 30 R CB -0.554 29.720 30.300 -0.043 0.000 0.854 30 R HN 0.487 nan 8.270 nan 0.000 0.487 31 H N 1.226 120.318 119.070 0.035 0.000 2.518 31 H HA -0.048 4.508 4.556 0.000 0.000 0.292 31 H C 0.287 175.647 175.328 0.053 0.000 1.068 31 H CA 1.273 57.347 56.048 0.043 0.000 1.275 31 H CB -0.241 29.549 29.762 0.047 0.000 1.375 31 H HN 0.461 nan 8.280 nan 0.000 0.563 32 E N -2.042 118.268 120.200 0.184 0.000 3.870 32 E HA -0.254 4.096 4.350 0.000 0.000 0.329 32 E C -0.223 176.463 176.600 0.144 0.000 0.702 32 E CA 1.027 57.512 56.400 0.142 0.000 1.174 32 E CB -1.403 28.368 29.700 0.119 0.000 1.619 32 E HN 0.412 nan 8.360 nan 0.000 0.441 33 I N 0.462 121.131 120.570 0.165 0.000 2.512 33 I HA 0.461 4.631 4.170 0.000 0.000 0.287 33 I C -1.281 174.920 176.117 0.140 0.000 1.069 33 I CA -0.840 60.557 61.300 0.161 0.000 1.056 33 I CB 1.206 39.303 38.000 0.163 0.000 1.229 33 I HN 0.090 nan 8.210 nan 0.000 0.429 34 I N 6.430 127.071 120.570 0.118 0.000 2.969 34 I HA 0.495 4.665 4.170 0.000 0.000 0.307 34 I C -1.099 174.972 176.117 -0.076 0.000 1.149 34 I CA -0.997 60.308 61.300 0.008 0.000 1.008 34 I CB 2.400 40.385 38.000 -0.026 0.000 1.232 34 I HN 0.457 nan 8.210 nan 0.000 0.435 35 K N 1.890 122.128 120.400 -0.269 0.000 2.579 35 K HA 0.535 4.855 4.320 0.000 0.000 0.225 35 K C -0.530 175.896 176.600 -0.289 0.000 0.992 35 K CA -0.533 55.430 56.287 -0.540 0.000 1.018 35 K CB 1.530 33.354 32.500 -1.127 0.000 1.249 35 K HN 0.507 nan 8.250 nan 0.000 0.489 36 T N 0.195 114.646 114.554 -0.171 0.000 2.780 36 T HA 0.410 4.760 4.350 0.000 0.000 0.263 36 T C -0.370 174.289 174.700 -0.068 0.000 0.993 36 T CA -0.558 61.483 62.100 -0.099 0.000 1.010 36 T CB 0.692 69.531 68.868 -0.048 0.000 1.642 36 T HN 0.520 nan 8.240 nan 0.000 0.587 37 T N 2.750 117.284 114.554 -0.033 0.000 2.907 37 T HA 0.199 4.549 4.350 0.000 0.000 0.298 37 T C 1.410 176.117 174.700 0.013 0.000 1.017 37 T CA -0.359 61.734 62.100 -0.011 0.000 1.118 37 T CB 0.940 69.803 68.868 -0.009 0.000 0.948 37 T HN 0.517 nan 8.240 nan 0.000 0.531 38 L N 5.214 126.450 121.223 0.022 0.000 1.991 38 L HA -0.068 4.272 4.340 0.000 0.000 0.221 38 L C -0.934 175.958 176.870 0.037 0.000 1.079 38 L CA 2.321 57.181 54.840 0.033 0.000 0.778 38 L CB -1.597 40.486 42.059 0.040 0.000 0.893 38 L HN 0.482 nan 8.230 nan 0.000 0.437 39 P HA -0.182 nan 4.420 nan 0.000 0.215 39 P C 1.375 178.730 177.300 0.093 0.000 1.157 39 P CA 1.842 64.975 63.100 0.054 0.000 0.868 39 P CB -0.131 31.600 31.700 0.051 0.000 0.788 40 K N -0.379 120.092 120.400 0.118 0.000 2.074 40 K HA -0.159 4.161 4.320 0.000 0.000 0.209 40 K C 2.126 178.835 176.600 0.182 0.000 1.048 40 K CA 1.730 58.159 56.287 0.237 0.000 0.926 40 K CB -0.900 31.681 32.500 0.136 0.000 0.713 40 K HN 0.073 nan 8.250 nan 0.000 0.444 41 A N 2.284 125.154 122.820 0.084 0.000 1.841 41 A HA -0.229 4.091 4.320 0.000 0.000 0.216 41 A C 2.017 179.604 177.584 0.006 0.000 1.199 41 A CA 1.834 53.897 52.037 0.044 0.000 0.621 41 A CB -0.529 18.491 19.000 0.033 0.000 0.835 41 A HN 0.227 nan 8.150 nan 0.000 0.445 42 K N -0.654 119.748 120.400 0.003 0.000 2.127 42 K HA -0.208 4.112 4.320 0.000 0.000 0.208 42 K C 2.025 178.579 176.600 -0.077 0.000 1.047 42 K CA 1.650 57.922 56.287 -0.025 0.000 0.927 42 K CB -0.145 32.349 32.500 -0.011 0.000 0.716 42 K HN 0.453 nan 8.250 nan 0.000 0.450 43 E N 0.799 120.937 120.200 -0.103 0.000 2.016 43 E HA -0.143 4.207 4.350 0.000 0.000 0.190 43 E C 2.032 178.380 176.600 -0.419 0.000 0.985 43 E CA 0.632 56.852 56.400 -0.300 0.000 0.802 43 E CB -0.491 28.966 29.700 -0.406 0.000 0.762 43 E HN 0.128 nan 8.360 nan 0.000 0.448 44 L N 1.980 123.008 121.223 -0.326 0.000 2.137 44 L HA -0.236 4.104 4.340 0.000 0.000 0.213 44 L C 2.447 179.235 176.870 -0.138 0.000 1.085 44 L CA 1.837 56.558 54.840 -0.198 0.000 0.760 44 L CB -0.395 41.679 42.059 0.025 0.000 0.893 44 L HN 0.047 nan 8.230 nan 0.000 0.434 45 R N 0.541 120.977 120.500 -0.107 0.000 2.103 45 R HA -0.195 4.145 4.340 0.000 0.000 0.234 45 R C 1.545 177.791 176.300 -0.089 0.000 1.132 45 R CA 2.053 58.108 56.100 -0.076 0.000 0.925 45 R CB -0.391 29.870 30.300 -0.065 0.000 0.842 45 R HN 0.555 nan 8.270 nan 0.000 0.430 46 R N 0.700 121.127 120.500 -0.122 0.000 3.907 46 R HA 0.073 4.413 4.340 0.000 0.000 0.241 46 R C 0.206 176.428 176.300 -0.130 0.000 1.784 46 R CA 0.054 56.089 56.100 -0.110 0.000 1.509 46 R CB 0.548 30.783 30.300 -0.108 0.000 1.275 46 R HN 0.183 nan 8.270 nan 0.000 0.642 47 V N -1.085 118.756 119.914 -0.123 0.000 3.193 47 V HA -0.028 4.092 4.120 0.000 0.000 0.237 47 V C 1.664 177.724 176.094 -0.057 0.000 1.447 47 V CA 0.161 62.393 62.300 -0.114 0.000 1.227 47 V CB 0.936 32.653 31.823 -0.178 0.000 1.040 47 V HN 0.178 nan 8.190 nan 0.000 0.458 48 V N 0.148 120.034 119.914 -0.046 0.000 2.436 48 V HA -0.032 4.088 4.120 0.000 0.000 0.240 48 V C 2.305 178.387 176.094 -0.019 0.000 1.040 48 V CA 1.590 63.870 62.300 -0.033 0.000 1.052 48 V CB -0.605 31.202 31.823 -0.027 0.000 0.707 48 V HN 0.502 nan 8.190 nan 0.000 0.469 49 E N 0.788 121.012 120.200 0.039 0.000 2.136 49 E HA -0.264 4.086 4.350 0.000 0.000 0.202 49 E C -0.252 176.451 176.600 0.172 0.000 1.019 49 E CA 2.072 58.602 56.400 0.217 0.000 0.819 49 E CB -1.513 28.265 29.700 0.130 0.000 0.739 49 E HN 0.524 nan 8.360 nan 0.000 0.458 50 P HA -0.138 nan 4.420 nan 0.000 0.215 50 P C 1.369 178.682 177.300 0.021 0.000 1.157 50 P CA 0.916 64.044 63.100 0.048 0.000 0.863 50 P CB 0.028 31.734 31.700 0.011 0.000 0.787 51 L N -1.167 120.043 121.223 -0.021 0.000 2.083 51 L HA -0.143 4.197 4.340 0.000 0.000 0.209 51 L C 2.344 179.138 176.870 -0.126 0.000 1.083 51 L CA 1.630 56.431 54.840 -0.064 0.000 0.752 51 L CB -1.480 40.531 42.059 -0.080 0.000 0.899 51 L HN -0.009 nan 8.230 nan 0.000 0.433 52 I N -1.310 119.149 120.570 -0.184 0.000 2.353 52 I HA -0.245 3.925 4.170 0.000 0.000 0.248 52 I C 2.142 178.085 176.117 -0.289 0.000 1.119 52 I CA 1.108 62.179 61.300 -0.381 0.000 1.417 52 I CB -0.465 36.999 38.000 -0.892 0.000 1.078 52 I HN 0.242 nan 8.210 nan 0.000 0.421 53 T N 1.237 115.751 114.554 -0.066 0.000 2.821 53 T HA -0.150 4.200 4.350 0.000 0.000 0.267 53 T C 1.815 176.563 174.700 0.081 0.000 1.046 53 T CA 1.090 63.251 62.100 0.102 0.000 1.139 53 T CB -0.225 68.748 68.868 0.175 0.000 0.871 53 T HN 0.188 nan 8.240 nan 0.000 0.454 54 L N 1.242 122.504 121.223 0.066 0.000 2.313 54 L HA 0.330 4.670 4.340 0.000 0.000 0.214 54 L C 2.392 179.418 176.870 0.260 0.000 1.119 54 L CA 1.019 55.942 54.840 0.138 0.000 0.809 54 L CB -0.709 41.420 42.059 0.117 0.000 0.933 54 L HN 0.182 nan 8.230 nan 0.000 0.449 55 A N -0.832 122.040 122.820 0.087 0.000 2.172 55 A HA -0.090 4.230 4.320 0.000 0.000 0.216 55 A C 2.103 179.865 177.584 0.298 0.000 1.154 55 A CA 0.827 52.922 52.037 0.096 0.000 0.701 55 A CB -0.415 18.488 19.000 -0.161 0.000 0.789 55 A HN 0.313 nan 8.150 nan 0.000 0.465 56 K N 0.492 121.002 120.400 0.183 0.000 1.965 56 K HA -0.070 4.250 4.320 0.000 0.000 0.220 56 K C 0.806 177.492 176.600 0.144 0.000 1.046 56 K CA 1.440 57.814 56.287 0.146 0.000 0.974 56 K CB -1.394 31.176 32.500 0.116 0.000 0.738 56 K HN 0.421 nan 8.250 nan 0.000 0.444 57 T N 1.955 116.574 114.554 0.108 0.000 2.868 57 T HA 0.047 4.397 4.350 0.000 0.000 0.292 57 T C 0.683 175.332 174.700 -0.085 0.000 1.028 57 T CA -0.422 61.694 62.100 0.025 0.000 1.059 57 T CB 1.324 70.199 68.868 0.011 0.000 0.991 57 T HN 0.157 nan 8.240 nan 0.000 0.531 58 D N -0.159 120.130 120.400 -0.184 0.000 2.384 58 D HA 0.374 5.014 4.640 0.000 0.000 0.257 58 D C 0.008 176.095 176.300 -0.356 0.000 1.226 58 D CA 0.186 53.937 54.000 -0.416 0.000 1.129 58 D CB 1.135 41.775 40.800 -0.267 0.000 1.197 58 D HN 0.641 nan 8.370 nan 0.000 0.571 59 S N -1.356 114.175 115.700 -0.282 0.000 3.037 59 S HA -0.159 4.311 4.470 0.000 0.000 0.855 59 S C 0.480 174.969 174.600 -0.185 0.000 0.983 59 S CA 0.133 58.224 58.200 -0.181 0.000 1.331 59 S CB -0.883 62.245 63.200 -0.120 0.000 0.947 59 S HN 0.207 nan 8.310 nan 0.000 0.240 60 V N 4.389 124.239 119.914 -0.107 0.000 3.440 60 V HA 0.044 4.164 4.120 0.000 0.000 0.274 60 V C 2.102 178.176 176.094 -0.033 0.000 1.207 60 V CA 2.091 64.352 62.300 -0.066 0.000 1.183 60 V CB -1.949 29.852 31.823 -0.036 0.000 0.837 60 V HN 0.986 nan 8.190 nan 0.000 0.532 61 A N 1.274 124.064 122.820 -0.050 0.000 1.972 61 A HA -0.031 4.289 4.320 0.000 0.000 0.219 61 A C 1.953 179.548 177.584 0.018 0.000 1.467 61 A CA 1.078 53.109 52.037 -0.010 0.000 0.631 61 A CB -0.640 18.351 19.000 -0.016 0.000 1.143 61 A HN 0.505 nan 8.150 nan 0.000 0.502 62 N N -0.561 118.134 118.700 -0.007 0.000 2.417 62 N HA -0.202 4.538 4.740 0.000 0.000 0.187 62 N C 1.836 177.483 175.510 0.228 0.000 1.027 62 N CA 0.979 54.089 53.050 0.099 0.000 0.891 62 N CB -0.081 38.448 38.487 0.069 0.000 0.956 62 N HN 0.322 nan 8.380 nan 0.000 0.442 63 R N 1.712 122.222 120.500 0.018 0.000 2.107 63 R HA 0.046 4.386 4.340 0.000 0.000 0.223 63 R C 2.075 178.525 176.300 0.249 0.000 1.138 63 R CA 1.477 57.659 56.100 0.137 0.000 0.900 63 R CB -0.266 30.011 30.300 -0.039 0.000 0.814 63 R HN 0.098 nan 8.270 nan 0.000 0.437 64 R N 0.146 120.745 120.500 0.166 0.000 2.117 64 R HA -0.178 4.162 4.340 0.000 0.000 0.243 64 R C 2.207 178.643 176.300 0.227 0.000 1.143 64 R CA 1.581 57.815 56.100 0.222 0.000 0.968 64 R CB -0.809 29.582 30.300 0.152 0.000 0.863 64 R HN 0.194 nan 8.270 nan 0.000 0.444 65 L N 0.893 122.217 121.223 0.168 0.000 2.083 65 L HA -0.095 4.245 4.340 0.000 0.000 0.209 65 L C 2.209 179.175 176.870 0.160 0.000 1.083 65 L CA 1.910 56.831 54.840 0.135 0.000 0.752 65 L CB -0.615 41.512 42.059 0.115 0.000 0.899 65 L HN 0.135 nan 8.230 nan 0.000 0.433 66 A N -1.484 121.481 122.820 0.241 0.000 2.015 66 A HA -0.191 4.129 4.320 0.000 0.000 0.219 66 A C 2.128 179.849 177.584 0.228 0.000 1.163 66 A CA 1.441 53.603 52.037 0.209 0.000 0.646 66 A CB -0.927 18.235 19.000 0.270 0.000 0.806 66 A HN 0.524 nan 8.150 nan 0.000 0.448 67 F N 0.655 120.656 119.950 0.084 0.000 2.416 67 F HA 0.240 4.767 4.527 0.000 0.000 0.296 67 F C 2.329 178.155 175.800 0.043 0.000 1.099 67 F CA 0.097 58.132 58.000 0.057 0.000 1.427 67 F CB -0.667 38.370 39.000 0.062 0.000 1.079 67 F HN 0.255 nan 8.300 nan 0.000 0.536 68 A N 2.082 124.899 122.820 -0.005 0.000 1.852 68 A HA -0.172 4.148 4.320 0.000 0.000 0.217 68 A C 1.583 179.088 177.584 -0.132 0.000 1.215 68 A CA 1.669 53.638 52.037 -0.113 0.000 0.641 68 A CB -0.851 18.140 19.000 -0.016 0.000 0.838 68 A HN 0.370 nan 8.150 nan 0.000 0.450 69 R N -0.605 119.871 120.500 -0.040 0.000 2.541 69 R HA 0.378 4.718 4.340 0.000 0.000 0.263 69 R C 0.150 176.444 176.300 -0.009 0.000 1.112 69 R CA 0.407 56.491 56.100 -0.027 0.000 1.170 69 R CB -1.415 28.885 30.300 0.001 0.000 1.167 69 R HN 0.975 nan 8.270 nan 0.000 0.582 70 T N -2.073 112.484 114.554 0.005 0.000 2.964 70 T HA -0.166 4.184 4.350 0.000 0.000 0.458 70 T C 0.450 175.189 174.700 0.066 0.000 0.776 70 T CA 0.873 62.994 62.100 0.035 0.000 2.376 70 T CB -0.900 67.990 68.868 0.037 0.000 1.655 70 T HN 0.807 nan 8.240 nan 0.000 0.574 71 R N 0.577 121.088 120.500 0.018 0.000 2.366 71 R HA 0.101 4.441 4.340 0.000 0.000 0.201 71 R C 0.532 176.971 176.300 0.232 0.000 1.057 71 R CA 0.288 56.403 56.100 0.026 0.000 1.086 71 R CB -0.185 30.077 30.300 -0.063 0.000 0.914 71 R HN 0.701 nan 8.270 nan 0.000 0.476 72 D N -0.456 120.053 120.400 0.182 0.000 2.453 72 D HA -0.009 4.631 4.640 0.000 0.000 0.223 72 D C 0.174 176.570 176.300 0.160 0.000 1.183 72 D CA -0.092 53.998 54.000 0.150 0.000 0.933 72 D CB 0.159 41.011 40.800 0.087 0.000 1.038 72 D HN -0.006 nan 8.370 nan 0.000 0.513 73 N N 2.494 121.292 118.700 0.164 0.000 2.666 73 N HA -0.149 4.591 4.740 0.000 0.000 0.194 73 N C 1.123 176.626 175.510 -0.011 0.000 1.220 73 N CA 0.657 53.706 53.050 -0.001 0.000 0.928 73 N CB 0.257 38.648 38.487 -0.159 0.000 0.997 73 N HN 0.567 nan 8.380 nan 0.000 0.447 74 E N -0.579 119.635 120.200 0.022 0.000 2.228 74 E HA 0.030 4.380 4.350 0.000 0.000 0.197 74 E C 1.837 178.438 176.600 0.002 0.000 0.909 74 E CA 0.278 56.681 56.400 0.006 0.000 0.911 74 E CB -0.032 29.673 29.700 0.009 0.000 0.887 74 E HN 0.494 nan 8.360 nan 0.000 0.481 75 I N 0.335 120.911 120.570 0.011 0.000 2.567 75 I HA -0.119 4.052 4.170 0.000 0.000 0.257 75 I C 2.109 178.200 176.117 -0.042 0.000 1.184 75 I CA 0.984 62.279 61.300 -0.008 0.000 1.451 75 I CB -0.462 37.542 38.000 0.008 0.000 1.089 75 I HN 0.067 nan 8.210 nan 0.000 0.441 76 V N -0.372 119.527 119.914 -0.026 0.000 2.913 76 V HA 0.041 4.161 4.120 0.000 0.000 0.260 76 V C 2.674 178.733 176.094 -0.058 0.000 1.098 76 V CA 1.291 63.550 62.300 -0.070 0.000 1.121 76 V CB -1.132 30.711 31.823 0.034 0.000 0.714 76 V HN 0.431 nan 8.190 nan 0.000 0.487 77 A N 0.738 123.550 122.820 -0.013 0.000 1.898 77 A HA -0.041 4.279 4.320 0.000 0.000 0.214 77 A C 2.239 179.820 177.584 -0.005 0.000 1.183 77 A CA 1.624 53.671 52.037 0.017 0.000 0.622 77 A CB -0.537 18.468 19.000 0.008 0.000 0.824 77 A HN 0.528 nan 8.150 nan 0.000 0.444 78 K N -0.145 120.236 120.400 -0.032 0.000 2.044 78 K HA -0.076 4.244 4.320 0.000 0.000 0.210 78 K C 0.453 177.018 176.600 -0.059 0.000 1.049 78 K CA 0.915 57.182 56.287 -0.034 0.000 0.927 78 K CB -0.688 31.793 32.500 -0.033 0.000 0.713 78 K HN 0.469 nan 8.250 nan 0.000 0.443 79 L N 0.227 121.359 121.223 -0.152 0.000 2.464 79 L HA 0.068 4.408 4.340 0.000 0.000 0.264 79 L C 0.632 177.379 176.870 -0.206 0.000 1.199 79 L CA -0.070 54.587 54.840 -0.305 0.000 0.818 79 L CB 0.048 41.735 42.059 -0.619 0.000 1.102 79 L HN 0.248 nan 8.230 nan 0.000 0.473 80 F N -1.219 118.732 119.950 0.001 0.000 2.559 80 F HA -0.415 4.112 4.527 0.000 0.000 0.681 80 F C 1.684 177.480 175.800 -0.006 0.000 0.488 80 F CA 1.848 59.847 58.000 -0.001 0.000 0.759 80 F CB -1.480 37.520 39.000 -0.001 0.000 1.634 80 F HN 0.599 nan 8.300 nan 0.000 0.264 81 N N -0.070 118.740 118.700 0.184 0.000 2.132 81 N HA 0.036 4.776 4.740 0.000 0.000 0.187 81 N C 1.576 177.111 175.510 0.040 0.000 1.038 81 N CA 1.859 54.963 53.050 0.090 0.000 0.846 81 N CB -0.239 38.287 38.487 0.064 0.000 1.012 81 N HN 0.628 nan 8.380 nan 0.000 0.429 82 E N 0.048 120.258 120.200 0.017 0.000 2.101 82 E HA 0.250 4.600 4.350 0.000 0.000 0.194 82 E C 1.866 178.450 176.600 -0.026 0.000 0.950 82 E CA -0.098 56.292 56.400 -0.016 0.000 0.917 82 E CB -0.222 29.465 29.700 -0.022 0.000 0.963 82 E HN 0.002 nan 8.360 nan 0.000 0.476 83 L N 1.267 122.487 121.223 -0.005 0.000 2.197 83 L HA -0.196 4.144 4.340 0.000 0.000 0.215 83 L C 2.299 179.209 176.870 0.067 0.000 1.095 83 L CA 1.226 56.102 54.840 0.059 0.000 0.764 83 L CB -0.908 41.175 42.059 0.040 0.000 0.897 83 L HN 0.316 nan 8.230 nan 0.000 0.436 84 G N 0.765 109.587 108.800 0.036 0.000 2.552 84 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 84 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 84 G C -0.733 174.203 174.900 0.060 0.000 1.240 84 G CA 0.802 45.952 45.100 0.082 0.000 0.796 84 G HN 0.307 nan 8.290 nan 0.000 0.568 85 P HA -0.031 nan 4.420 nan 0.000 0.216 85 P C 2.004 179.256 177.300 -0.080 0.000 1.153 85 P CA 0.803 63.898 63.100 -0.008 0.000 0.848 85 P CB 0.003 31.694 31.700 -0.014 0.000 0.787 86 R N -1.136 119.256 120.500 -0.180 0.000 2.178 86 R HA -0.147 4.193 4.340 0.000 0.000 0.257 86 R C 1.131 177.034 176.300 -0.660 0.000 1.163 86 R CA 1.501 57.322 56.100 -0.466 0.000 0.981 86 R CB -1.218 28.694 30.300 -0.647 0.000 0.878 86 R HN 0.340 nan 8.270 nan 0.000 0.454 87 F N -1.611 118.330 119.950 -0.016 0.000 2.735 87 F HA 0.371 4.898 4.527 0.000 0.000 0.308 87 F C 1.549 177.383 175.800 0.058 0.000 1.112 87 F CA -0.150 57.873 58.000 0.038 0.000 1.235 87 F CB -0.044 38.924 39.000 -0.053 0.000 1.027 87 F HN -0.115 nan 8.300 nan 0.000 0.528 88 A N 0.147 123.043 122.820 0.128 0.000 2.084 88 A HA -0.183 4.137 4.320 0.000 0.000 0.221 88 A C 1.985 179.640 177.584 0.118 0.000 1.161 88 A CA 2.151 54.253 52.037 0.108 0.000 0.653 88 A CB -0.683 18.352 19.000 0.058 0.000 0.802 88 A HN 0.328 nan 8.150 nan 0.000 0.457 89 S N -2.151 113.624 115.700 0.124 0.000 2.663 89 S HA 0.441 4.911 4.470 0.000 0.000 0.243 89 S C 0.329 175.019 174.600 0.150 0.000 1.009 89 S CA -0.546 57.720 58.200 0.110 0.000 0.988 89 S CB 0.030 63.270 63.200 0.066 0.000 0.896 89 S HN 0.379 nan 8.310 nan 0.000 0.502 90 R N 1.408 122.061 120.500 0.255 0.000 2.531 90 R HA 0.713 5.054 4.340 0.000 0.000 0.273 90 R C 1.137 177.548 176.300 0.186 0.000 1.070 90 R CA 0.527 56.807 56.100 0.300 0.000 1.112 90 R CB 0.431 31.102 30.300 0.618 0.000 1.049 90 R HN 0.194 nan 8.270 nan 0.000 0.508 91 A N 1.519 124.381 122.820 0.070 0.000 2.030 91 A HA 0.268 4.588 4.320 0.000 0.000 0.215 91 A C 1.150 178.664 177.584 -0.117 0.000 1.164 91 A CA 1.413 53.448 52.037 -0.004 0.000 0.697 91 A CB -0.061 18.929 19.000 -0.015 0.000 0.827 91 A HN 0.837 nan 8.150 nan 0.000 0.457 92 G N -1.732 106.877 108.800 -0.319 0.000 3.594 92 G HA2 0.282 4.242 3.960 0.000 0.000 0.107 92 G HA3 0.282 4.242 3.960 0.000 0.000 0.107 92 G C 0.725 175.005 174.900 -1.033 0.000 1.307 92 G CA 0.221 44.932 45.100 -0.649 0.000 1.089 92 G HN 1.061 nan 8.290 nan 0.000 0.364 93 G N 0.837 109.330 108.800 -0.511 0.000 2.326 93 G HA2 0.266 4.226 3.960 0.000 0.000 0.286 93 G HA3 0.266 4.226 3.960 0.000 0.000 0.286 93 G C 0.423 175.102 174.900 -0.368 0.000 0.927 93 G CA 0.395 45.268 45.100 -0.379 0.000 1.553 93 G HN 0.420 nan 8.290 nan 0.000 0.415 94 Y N 1.231 121.378 120.300 -0.256 0.000 2.490 94 Y HA 0.250 4.800 4.550 0.000 0.000 0.281 94 Y C 1.686 177.402 175.900 -0.307 0.000 1.174 94 Y CA 0.297 58.077 58.100 -0.532 0.000 1.295 94 Y CB 0.236 38.124 38.460 -0.953 0.000 1.062 94 Y HN 0.515 nan 8.280 nan 0.000 0.522 95 T N -0.786 113.742 114.554 -0.044 0.000 2.894 95 T HA 0.701 5.051 4.350 0.000 0.000 0.309 95 T C -0.981 173.725 174.700 0.010 0.000 1.208 95 T CA -0.881 61.224 62.100 0.009 0.000 1.016 95 T CB 1.587 70.461 68.868 0.009 0.000 1.192 95 T HN -0.043 nan 8.240 nan 0.000 0.491 96 R N 1.446 121.968 120.500 0.037 0.000 2.782 96 R HA 0.687 5.027 4.340 0.000 0.000 0.258 96 R C 1.077 177.405 176.300 0.047 0.000 1.055 96 R CA -0.392 55.729 56.100 0.034 0.000 1.065 96 R CB 0.845 31.169 30.300 0.041 0.000 1.172 96 R HN 0.706 nan 8.270 nan 0.000 0.510 97 I N -1.750 118.848 120.570 0.047 0.000 3.445 97 I HA 0.274 4.444 4.170 0.000 0.000 0.288 97 I C -0.405 175.772 176.117 0.101 0.000 1.198 97 I CA -0.035 61.303 61.300 0.063 0.000 1.417 97 I CB 0.034 38.060 38.000 0.042 0.000 1.205 97 I HN 0.146 nan 8.210 nan 0.000 0.448 98 L N 3.039 124.311 121.223 0.082 0.000 3.460 98 L HA -0.204 4.136 4.340 0.000 0.000 0.626 98 L C 0.156 177.107 176.870 0.136 0.000 1.036 98 L CA 0.915 55.812 54.840 0.094 0.000 1.167 98 L CB -2.008 40.108 42.059 0.095 0.000 1.331 98 L HN 0.608 nan 8.230 nan 0.000 0.754 99 K N 1.495 121.947 120.400 0.088 0.000 2.149 99 K HA 0.473 4.793 4.320 0.000 0.000 0.245 99 K C 1.013 177.670 176.600 0.095 0.000 1.024 99 K CA 0.265 56.603 56.287 0.086 0.000 0.899 99 K CB 0.955 33.488 32.500 0.054 0.000 1.038 99 K HN 0.841 nan 8.250 nan 0.000 0.496 100 C N -3.171 116.180 119.300 0.085 0.000 5.630 100 C HA 0.248 4.708 4.460 0.000 0.000 0.383 100 C C 1.076 176.099 174.990 0.055 0.000 0.951 100 C CA -0.076 58.980 59.018 0.063 0.000 2.381 100 C CB -1.246 26.577 27.740 0.139 0.000 2.471 100 C HN 1.081 nan 8.230 nan 0.000 0.397 101 G N 1.186 110.057 108.800 0.119 0.000 2.750 101 G HA2 0.136 4.096 3.960 0.000 0.000 0.333 101 G HA3 0.136 4.096 3.960 0.000 0.000 0.333 101 G C -0.396 174.736 174.900 0.387 0.000 1.363 101 G CA 0.639 45.882 45.100 0.238 0.000 0.919 101 G HN 1.848 nan 8.290 nan 0.000 0.559 102 F N -2.107 117.845 119.950 0.002 0.000 2.130 102 F HA -0.090 4.437 4.527 0.000 0.000 0.464 102 F C 0.925 176.723 175.800 -0.004 0.000 1.225 102 F CA 1.019 59.020 58.000 0.001 0.000 1.505 102 F CB -0.945 38.060 39.000 0.008 0.000 2.379 102 F HN 0.963 nan 8.300 nan 0.000 0.732 103 R N 1.775 122.323 120.500 0.080 0.000 2.583 103 R HA 0.882 5.222 4.340 0.000 0.000 0.212 103 R C 1.058 177.377 176.300 0.032 0.000 1.350 103 R CA 0.240 56.365 56.100 0.041 0.000 0.985 103 R CB 0.689 30.988 30.300 -0.002 0.000 2.068 103 R HN 0.569 nan 8.270 nan 0.000 0.516 104 A N -0.904 121.921 122.820 0.010 0.000 2.080 104 A HA 0.224 4.544 4.320 0.000 0.000 0.211 104 A C 1.875 179.453 177.584 -0.010 0.000 1.708 104 A CA 0.535 52.577 52.037 0.008 0.000 0.825 104 A CB -1.008 17.999 19.000 0.011 0.000 1.261 104 A HN 0.742 nan 8.150 nan 0.000 0.573 105 G N 0.355 109.147 108.800 -0.014 0.000 2.462 105 G HA2 0.080 4.040 3.960 0.000 0.000 0.220 105 G HA3 0.080 4.040 3.960 0.000 0.000 0.220 105 G C 0.163 175.044 174.900 -0.031 0.000 1.121 105 G CA 1.370 46.458 45.100 -0.020 0.000 0.758 105 G HN 0.721 nan 8.290 nan 0.000 0.559 106 D N -2.914 117.461 120.400 -0.041 0.000 2.645 106 D HA 0.123 4.763 4.640 0.000 0.000 0.228 106 D C 0.181 176.424 176.300 -0.095 0.000 1.148 106 D CA -1.025 52.938 54.000 -0.061 0.000 0.860 106 D CB 0.348 41.116 40.800 -0.053 0.000 1.548 106 D HN -0.091 nan 8.370 nan 0.000 0.460 107 N N -0.082 118.534 118.700 -0.141 0.000 2.626 107 N HA -0.054 4.686 4.740 0.000 0.000 0.193 107 N C -0.076 175.289 175.510 -0.242 0.000 1.213 107 N CA -0.215 52.678 53.050 -0.261 0.000 0.914 107 N CB -0.011 38.302 38.487 -0.291 0.000 0.994 107 N HN 0.583 nan 8.380 nan 0.000 0.447 108 A N 2.342 125.087 122.820 -0.126 0.000 2.566 108 A HA 0.114 4.434 4.320 0.000 0.000 0.245 108 A C -2.187 175.375 177.584 -0.036 0.000 1.056 108 A CA -0.784 51.208 52.037 -0.074 0.000 0.757 108 A CB 0.083 19.055 19.000 -0.048 0.000 0.979 108 A HN 0.266 nan 8.150 nan 0.000 0.508 109 P HA 0.272 nan 4.420 nan 0.000 0.286 109 P C -0.528 176.809 177.300 0.061 0.000 1.269 109 P CA -0.192 62.967 63.100 0.098 0.000 0.787 109 P CB 1.170 32.946 31.700 0.126 0.000 0.920 110 M N 2.200 121.839 119.600 0.065 0.000 2.705 110 M HA 0.711 5.191 4.480 0.000 0.000 0.272 110 M C 0.662 176.969 176.300 0.013 0.000 1.172 110 M CA -0.848 54.454 55.300 0.002 0.000 0.901 110 M CB 1.034 33.604 32.600 -0.050 0.000 1.516 110 M HN 0.448 nan 8.290 nan 0.000 0.530 111 A N -0.611 122.185 122.820 -0.041 0.000 3.955 111 A HA 0.759 5.079 4.320 0.000 0.000 0.175 111 A C -1.406 176.174 177.584 -0.006 0.000 0.682 111 A CA -0.124 51.926 52.037 0.022 0.000 0.834 111 A CB 0.970 19.991 19.000 0.035 0.000 1.657 111 A HN 0.718 nan 8.150 nan 0.000 0.820 112 Y N -1.160 119.152 120.300 0.020 0.000 3.413 112 Y HA 0.224 4.774 4.550 0.000 0.000 0.198 112 Y C -0.219 175.693 175.900 0.021 0.000 0.722 112 Y CA -0.970 57.140 58.100 0.018 0.000 1.135 112 Y CB -0.125 38.344 38.460 0.016 0.000 1.248 112 Y HN 0.571 nan 8.280 nan 0.000 0.658 113 I N 3.072 123.721 120.570 0.133 0.000 2.948 113 I HA 0.063 4.233 4.170 0.000 0.000 0.303 113 I C 0.174 176.363 176.117 0.119 0.000 1.224 113 I CA 1.359 62.718 61.300 0.098 0.000 1.442 113 I CB 0.344 38.377 38.000 0.056 0.000 1.328 113 I HN 0.443 nan 8.210 nan 0.000 0.578 114 E N 6.895 127.156 120.200 0.101 0.000 2.393 114 E HA 0.150 4.500 4.350 0.000 0.000 0.282 114 E C -1.689 174.976 176.600 0.108 0.000 1.096 114 E CA -0.767 55.700 56.400 0.111 0.000 0.866 114 E CB 0.352 30.128 29.700 0.128 0.000 1.232 114 E HN 0.525 nan 8.360 nan 0.000 0.431 115 L N 2.373 123.678 121.223 0.137 0.000 2.514 115 L HA 0.032 4.372 4.340 0.000 0.000 0.280 115 L C 1.933 178.934 176.870 0.219 0.000 1.223 115 L CA 0.046 55.011 54.840 0.210 0.000 0.864 115 L CB 0.408 42.655 42.059 0.314 0.000 1.118 115 L HN 0.557 nan 8.230 nan 0.000 0.494 116 V N 1.774 121.857 119.914 0.281 0.000 2.970 116 V HA -0.138 3.982 4.120 0.000 0.000 0.260 116 V C 1.257 177.479 176.094 0.212 0.000 1.100 116 V CA 2.021 64.458 62.300 0.228 0.000 1.122 116 V CB -0.402 31.562 31.823 0.236 0.000 0.721 116 V HN 1.056 nan 8.190 nan 0.000 0.483 117 D N -1.037 119.514 120.400 0.252 0.000 2.538 117 D HA 0.007 4.647 4.640 0.000 0.000 0.231 117 D C 1.760 178.089 176.300 0.049 0.000 1.229 117 D CA -0.309 53.740 54.000 0.082 0.000 0.828 117 D CB -0.522 40.230 40.800 -0.080 0.000 1.035 117 D HN 0.371 nan 8.370 nan 0.000 0.495 118 R N 0.907 121.464 120.500 0.095 0.000 2.139 118 R HA -0.090 4.250 4.340 0.000 0.000 0.243 118 R C -0.032 176.288 176.300 0.034 0.000 1.145 118 R CA 0.808 56.951 56.100 0.071 0.000 0.976 118 R CB -0.413 29.938 30.300 0.085 0.000 0.866 118 R HN -0.036 nan 8.270 nan 0.000 0.449 119 S N 2.559 118.275 115.700 0.026 0.000 2.962 119 S HA 0.049 4.519 4.470 0.000 0.000 0.320 119 S C -0.268 174.330 174.600 -0.003 0.000 1.186 119 S CA 0.330 58.536 58.200 0.010 0.000 1.180 119 S CB -0.095 63.110 63.200 0.008 0.000 1.491 119 S HN 0.488 nan 8.310 nan 0.000 0.556 120 E N 0.000 120.197 120.200 -0.005 0.000 2.725 120 E HA 0.000 4.350 4.350 0.000 0.000 0.291 120 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 120 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440