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 2xqr_1_F DATA FIRST_RESID 2 DATA SEQUENCE NLVETTcKNT PNYQLcLKTL LSDKRSATGD ITTLALIMVD AIKAKANQAA DATA SEQUENCE VTISKLRHSN PPAAWKGPLK NcAFSYKVIL TASLPEAIEA LTKGDPKFAE DATA SEQUENCE DGMVGSSGDA QEcEEYFKGS KSPFSALNIA VHELSDVGRA IVRNLL 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.523 175.510 0.021 0.000 1.280 2 N CA 0.000 53.062 53.050 0.020 0.000 0.885 2 N CB 0.000 38.503 38.487 0.026 0.000 1.341 3 L N 0.420 121.651 121.223 0.013 0.000 2.131 3 L HA 0.135 4.475 4.340 -0.000 0.000 0.210 3 L C 1.468 178.344 176.870 0.011 0.000 1.092 3 L CA 1.505 56.352 54.840 0.011 0.000 0.759 3 L CB -0.337 41.725 42.059 0.005 0.000 0.903 3 L HN 0.144 nan 8.230 nan 0.000 0.435 4 V N -0.402 119.515 119.914 0.006 0.000 2.358 4 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 4 V C 2.588 178.689 176.094 0.011 0.000 1.047 4 V CA 1.582 63.878 62.300 -0.006 0.000 1.035 4 V CB -0.580 31.229 31.823 -0.023 0.000 0.658 4 V HN 0.435 nan 8.190 nan 0.000 0.452 5 E N 0.888 121.116 120.200 0.045 0.000 2.031 5 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 5 E C 2.428 179.117 176.600 0.148 0.000 0.994 5 E CA 2.230 58.705 56.400 0.125 0.000 0.800 5 E CB -0.738 29.031 29.700 0.115 0.000 0.752 5 E HN 0.792 nan 8.360 nan 0.000 0.447 6 T N -0.929 113.674 114.554 0.082 0.000 2.867 6 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 6 T C 2.087 176.822 174.700 0.059 0.000 1.057 6 T CA 1.638 63.776 62.100 0.064 0.000 1.136 6 T CB -0.549 68.341 68.868 0.036 0.000 0.874 6 T HN -0.030 nan 8.240 nan 0.000 0.466 7 T N 1.229 115.810 114.554 0.045 0.000 2.701 7 T HA -0.088 4.262 4.350 -0.000 0.000 0.263 7 T C 2.269 176.996 174.700 0.044 0.000 1.040 7 T CA 1.389 63.507 62.100 0.030 0.000 1.147 7 T CB -0.878 67.996 68.868 0.009 0.000 0.865 7 T HN 0.495 nan 8.240 nan 0.000 0.426 8 c N 1.360 119.992 118.600 0.053 0.000 2.435 8 c HA 0.030 4.600 4.570 -0.000 0.000 0.279 8 c C 2.691 176.913 174.090 0.220 0.000 1.321 8 c CA 0.281 56.644 56.329 0.057 0.000 1.752 8 c CB -0.811 41.622 42.510 -0.128 0.000 1.959 8 c HN 0.567 nan 8.230 nan 0.000 0.500 9 K N 0.734 121.300 120.400 0.277 0.000 2.160 9 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 9 K C 0.438 177.094 176.600 0.094 0.000 1.047 9 K CA 1.321 57.719 56.287 0.184 0.000 0.930 9 K CB -0.328 32.223 32.500 0.085 0.000 0.720 9 K HN 0.621 nan 8.250 nan 0.000 0.450 10 N N 1.075 119.817 118.700 0.070 0.000 3.209 10 N HA 0.011 4.751 4.740 -0.000 0.000 0.309 10 N C -0.963 174.566 175.510 0.032 0.000 1.384 10 N CA -0.200 52.873 53.050 0.038 0.000 1.173 10 N CB 0.873 39.374 38.487 0.023 0.000 1.460 10 N HN 0.154 nan 8.380 nan 0.000 0.534 11 T N -4.002 110.578 114.554 0.044 0.000 2.841 11 T HA 0.411 4.761 4.350 -0.000 0.000 0.296 11 T C -2.391 172.326 174.700 0.028 0.000 1.166 11 T CA -1.597 60.518 62.100 0.025 0.000 1.007 11 T CB 1.794 70.672 68.868 0.017 0.000 1.253 11 T HN -0.231 nan 8.240 nan 0.000 0.511 12 P HA 0.299 nan 4.420 nan 0.000 0.249 12 P C -0.341 176.971 177.300 0.019 0.000 1.241 12 P CA 0.194 63.299 63.100 0.009 0.000 0.781 12 P CB -0.004 31.688 31.700 -0.014 0.000 1.088 13 N N -0.693 118.026 118.700 0.031 0.000 2.747 13 N HA 0.005 4.745 4.740 -0.000 0.000 0.262 13 N C -0.167 175.383 175.510 0.067 0.000 1.261 13 N CA -0.473 52.605 53.050 0.046 0.000 0.809 13 N CB 0.324 38.819 38.487 0.013 0.000 1.450 13 N HN -0.204 nan 8.380 nan 0.000 0.560 14 Y N 2.927 123.222 120.300 -0.009 0.000 2.128 14 Y HA -0.156 4.394 4.550 -0.000 0.000 0.284 14 Y C 1.816 177.712 175.900 -0.007 0.000 1.154 14 Y CA 1.982 60.077 58.100 -0.008 0.000 1.149 14 Y CB 0.399 38.855 38.460 -0.006 0.000 0.976 14 Y HN 0.497 nan 8.280 nan 0.000 0.505 15 Q N -0.132 119.670 119.800 0.003 0.000 2.016 15 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 15 Q C 2.395 178.326 176.000 -0.114 0.000 0.978 15 Q CA 1.491 57.245 55.803 -0.081 0.000 0.833 15 Q CB -0.979 27.782 28.738 0.039 0.000 0.895 15 Q HN 0.538 nan 8.270 nan 0.000 0.427 16 L N 0.714 121.902 121.223 -0.058 0.000 2.043 16 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 16 L C 2.575 179.396 176.870 -0.082 0.000 1.075 16 L CA 1.844 56.652 54.840 -0.053 0.000 0.752 16 L CB -0.958 41.085 42.059 -0.027 0.000 0.891 16 L HN 0.374 nan 8.230 nan 0.000 0.432 17 c N -1.183 117.353 118.600 -0.107 0.000 2.429 17 c HA -0.148 4.422 4.570 -0.000 0.000 0.277 17 c C 2.734 176.722 174.090 -0.171 0.000 1.262 17 c CA 1.069 57.324 56.329 -0.123 0.000 1.733 17 c CB -1.098 41.342 42.510 -0.117 0.000 2.010 17 c HN 0.648 nan 8.230 nan 0.000 0.483 18 L N 1.385 122.439 121.223 -0.281 0.000 2.005 18 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 18 L C 2.599 179.374 176.870 -0.158 0.000 1.072 18 L CA 1.988 56.655 54.840 -0.288 0.000 0.744 18 L CB -0.906 40.867 42.059 -0.477 0.000 0.895 18 L HN 0.292 nan 8.230 nan 0.000 0.433 19 K N -1.238 119.086 120.400 -0.127 0.000 2.074 19 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 19 K C 1.866 178.430 176.600 -0.061 0.000 1.048 19 K CA 2.140 58.382 56.287 -0.075 0.000 0.926 19 K CB -0.448 32.020 32.500 -0.054 0.000 0.713 19 K HN 0.424 nan 8.250 nan 0.000 0.444 20 T N 1.636 116.152 114.554 -0.064 0.000 2.737 20 T HA -0.066 4.284 4.350 -0.000 0.000 0.265 20 T C 1.859 176.531 174.700 -0.046 0.000 1.038 20 T CA 0.999 63.070 62.100 -0.048 0.000 1.144 20 T CB -0.120 68.721 68.868 -0.045 0.000 0.866 20 T HN 0.105 nan 8.240 nan 0.000 0.434 21 L N 0.391 121.579 121.223 -0.059 0.000 2.156 21 L HA 0.095 4.434 4.340 -0.000 0.000 0.208 21 L C 2.288 179.132 176.870 -0.043 0.000 1.095 21 L CA 0.812 55.623 54.840 -0.050 0.000 0.770 21 L CB -0.473 41.551 42.059 -0.058 0.000 0.914 21 L HN 0.238 nan 8.230 nan 0.000 0.439 22 L N -1.259 119.935 121.223 -0.049 0.000 2.395 22 L HA -0.063 4.277 4.340 -0.000 0.000 0.218 22 L C 2.344 179.197 176.870 -0.029 0.000 1.130 22 L CA 0.424 55.241 54.840 -0.038 0.000 0.826 22 L CB -0.277 41.756 42.059 -0.042 0.000 0.941 22 L HN 0.147 nan 8.230 nan 0.000 0.451 23 S N -1.407 114.276 115.700 -0.029 0.000 2.522 23 S HA -0.052 4.418 4.470 -0.000 0.000 0.227 23 S C 0.606 175.194 174.600 -0.019 0.000 0.986 23 S CA 0.452 58.639 58.200 -0.023 0.000 0.929 23 S CB -0.171 63.016 63.200 -0.023 0.000 0.769 23 S HN 0.307 nan 8.310 nan 0.000 0.529 24 D N 1.003 121.391 120.400 -0.020 0.000 2.381 24 D HA 0.242 4.882 4.640 -0.000 0.000 0.235 24 D C 0.456 176.747 176.300 -0.015 0.000 1.068 24 D CA -0.289 53.702 54.000 -0.016 0.000 0.832 24 D CB 1.007 41.797 40.800 -0.017 0.000 1.101 24 D HN -0.046 nan 8.370 nan 0.000 0.515 25 K N 2.248 122.641 120.400 -0.012 0.000 2.211 25 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 25 K C 1.704 178.298 176.600 -0.010 0.000 1.047 25 K CA 0.768 57.049 56.287 -0.010 0.000 0.935 25 K CB 0.310 32.805 32.500 -0.008 0.000 0.728 25 K HN 0.342 nan 8.250 nan 0.000 0.452 26 R N 0.606 121.100 120.500 -0.010 0.000 2.159 26 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 26 R C 2.396 178.691 176.300 -0.009 0.000 1.131 26 R CA 1.595 57.690 56.100 -0.009 0.000 0.982 26 R CB -0.293 30.002 30.300 -0.008 0.000 0.868 26 R HN 0.250 nan 8.270 nan 0.000 0.453 27 S N 0.007 115.699 115.700 -0.012 0.000 2.515 27 S HA 0.040 4.510 4.470 -0.000 0.000 0.231 27 S C 2.030 176.623 174.600 -0.011 0.000 0.987 27 S CA 0.585 58.777 58.200 -0.014 0.000 0.936 27 S CB 0.238 63.426 63.200 -0.020 0.000 0.766 27 S HN 0.330 nan 8.310 nan 0.000 0.528 28 A N 2.152 124.967 122.820 -0.009 0.000 1.902 28 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 28 A C 2.389 179.970 177.584 -0.005 0.000 1.181 28 A CA 1.884 53.917 52.037 -0.007 0.000 0.623 28 A CB -1.073 17.923 19.000 -0.006 0.000 0.818 28 A HN 0.810 nan 8.150 nan 0.000 0.443 29 T N -4.061 110.490 114.554 -0.005 0.000 3.043 29 T HA 0.436 4.786 4.350 -0.000 0.000 0.272 29 T C 0.742 175.440 174.700 -0.003 0.000 0.990 29 T CA 0.434 62.532 62.100 -0.003 0.000 0.897 29 T CB 0.075 68.941 68.868 -0.003 0.000 1.111 29 T HN 0.508 nan 8.240 nan 0.000 0.529 30 G N 2.250 111.047 108.800 -0.005 0.000 2.444 30 G HA2 0.488 4.448 3.960 -0.000 0.000 0.268 30 G HA3 0.488 4.448 3.960 -0.000 0.000 0.268 30 G C -0.183 174.715 174.900 -0.004 0.000 1.203 30 G CA -0.484 44.613 45.100 -0.005 0.000 0.835 30 G HN 0.446 nan 8.290 nan 0.000 0.543 31 D N 0.868 121.267 120.400 -0.003 0.000 2.398 31 D HA 0.064 4.704 4.640 -0.000 0.000 0.264 31 D C 1.688 177.986 176.300 -0.003 0.000 1.263 31 D CA -0.741 53.258 54.000 -0.002 0.000 1.037 31 D CB 0.530 41.330 40.800 -0.001 0.000 1.101 31 D HN 0.221 nan 8.370 nan 0.000 0.551 32 I N -0.670 119.898 120.570 -0.003 0.000 2.315 32 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 32 I C 2.134 178.248 176.117 -0.004 0.000 1.117 32 I CA 1.270 62.567 61.300 -0.004 0.000 1.404 32 I CB -0.474 37.524 38.000 -0.003 0.000 1.071 32 I HN 0.394 nan 8.210 nan 0.000 0.419 33 T N 0.221 114.773 114.554 -0.002 0.000 2.684 33 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 33 T C 1.907 176.605 174.700 -0.002 0.000 1.036 33 T CA 2.157 64.256 62.100 -0.001 0.000 1.148 33 T CB -0.468 68.401 68.868 0.002 0.000 0.863 33 T HN 0.357 nan 8.240 nan 0.000 0.436 34 T N 2.565 117.118 114.554 -0.003 0.000 2.720 34 T HA -0.004 4.346 4.350 -0.000 0.000 0.268 34 T C 1.970 176.665 174.700 -0.007 0.000 1.037 34 T CA 0.928 63.026 62.100 -0.004 0.000 1.144 34 T CB -0.502 68.363 68.868 -0.005 0.000 0.864 34 T HN 0.268 nan 8.240 nan 0.000 0.444 35 L N 0.567 121.785 121.223 -0.009 0.000 2.131 35 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 35 L C 3.007 179.869 176.870 -0.013 0.000 1.092 35 L CA 1.099 55.931 54.840 -0.013 0.000 0.759 35 L CB -0.668 41.383 42.059 -0.014 0.000 0.903 35 L HN 0.261 nan 8.230 nan 0.000 0.435 36 A N 0.151 122.965 122.820 -0.009 0.000 1.929 36 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 36 A C 2.234 179.814 177.584 -0.006 0.000 1.176 36 A CA 1.020 53.052 52.037 -0.008 0.000 0.628 36 A CB -0.528 18.469 19.000 -0.004 0.000 0.816 36 A HN 0.330 nan 8.150 nan 0.000 0.444 37 L N -0.463 120.757 121.223 -0.004 0.000 2.083 37 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 37 L C 2.391 179.258 176.870 -0.006 0.000 1.083 37 L CA 1.136 55.974 54.840 -0.003 0.000 0.752 37 L CB -0.480 41.578 42.059 -0.002 0.000 0.899 37 L HN 0.380 nan 8.230 nan 0.000 0.433 38 I N -1.141 119.423 120.570 -0.009 0.000 2.252 38 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 38 I C 2.519 178.628 176.117 -0.013 0.000 1.102 38 I CA 1.096 62.389 61.300 -0.012 0.000 1.385 38 I CB -0.107 37.883 38.000 -0.017 0.000 1.064 38 I HN 0.289 nan 8.210 nan 0.000 0.414 39 M N 0.398 119.989 119.600 -0.015 0.000 2.175 39 M HA -0.112 4.368 4.480 -0.000 0.000 0.264 39 M C 2.061 178.355 176.300 -0.008 0.000 1.063 39 M CA 1.703 56.993 55.300 -0.015 0.000 1.119 39 M CB -0.238 32.350 32.600 -0.019 0.000 1.377 39 M HN -0.020 nan 8.290 nan 0.000 0.415 40 V N 0.114 120.025 119.914 -0.005 0.000 2.427 40 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 40 V C 1.792 177.887 176.094 0.002 0.000 1.051 40 V CA 1.870 64.170 62.300 0.000 0.000 1.048 40 V CB -0.994 30.831 31.823 0.003 0.000 0.666 40 V HN 0.367 nan 8.190 nan 0.000 0.456 41 D N 0.591 120.990 120.400 -0.002 0.000 2.144 41 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 41 D C 2.204 178.502 176.300 -0.003 0.000 0.978 41 D CA 1.550 55.548 54.000 -0.003 0.000 0.833 41 D CB -0.275 40.521 40.800 -0.006 0.000 0.961 41 D HN 0.437 nan 8.370 nan 0.000 0.470 42 A N 0.226 123.043 122.820 -0.005 0.000 1.969 42 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 42 A C 2.281 179.868 177.584 0.005 0.000 1.169 42 A CA 0.668 52.702 52.037 -0.005 0.000 0.635 42 A CB -0.524 18.470 19.000 -0.011 0.000 0.810 42 A HN 0.192 nan 8.150 nan 0.000 0.445 43 I N -0.661 119.916 120.570 0.011 0.000 2.202 43 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 43 I C 2.476 178.616 176.117 0.037 0.000 1.091 43 I CA 1.686 63.004 61.300 0.029 0.000 1.368 43 I CB -0.234 37.782 38.000 0.027 0.000 1.058 43 I HN 0.331 nan 8.210 nan 0.000 0.410 44 K N 1.449 121.863 120.400 0.023 0.000 2.032 44 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 44 K C 2.216 178.819 176.600 0.006 0.000 1.048 44 K CA 1.695 57.993 56.287 0.019 0.000 0.927 44 K CB -0.177 32.327 32.500 0.007 0.000 0.712 44 K HN 0.297 nan 8.250 nan 0.000 0.441 45 A N 1.611 124.430 122.820 -0.001 0.000 1.873 45 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 45 A C 1.969 179.540 177.584 -0.022 0.000 1.193 45 A CA 1.874 53.903 52.037 -0.014 0.000 0.629 45 A CB -0.440 18.553 19.000 -0.012 0.000 0.826 45 A HN 0.227 nan 8.150 nan 0.000 0.447 46 K N -0.418 119.977 120.400 -0.008 0.000 2.062 46 K HA 0.051 4.371 4.320 -0.000 0.000 0.205 46 K C 2.321 178.892 176.600 -0.049 0.000 1.051 46 K CA 1.187 57.465 56.287 -0.015 0.000 0.941 46 K CB -0.804 31.710 32.500 0.023 0.000 0.719 46 K HN 0.448 nan 8.250 nan 0.000 0.440 47 A N 2.471 125.297 122.820 0.010 0.000 1.908 47 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 47 A C 1.975 179.471 177.584 -0.147 0.000 1.181 47 A CA 1.785 53.830 52.037 0.013 0.000 0.627 47 A CB -0.531 18.587 19.000 0.196 0.000 0.818 47 A HN 0.271 nan 8.150 nan 0.000 0.445 48 N N -0.072 118.579 118.700 -0.082 0.000 2.104 48 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 48 N C 1.913 177.328 175.510 -0.158 0.000 1.024 48 N CA 1.765 54.756 53.050 -0.099 0.000 0.853 48 N CB -0.497 37.954 38.487 -0.059 0.000 1.008 48 N HN 0.692 nan 8.380 nan 0.000 0.424 49 Q N 0.113 119.818 119.800 -0.158 0.000 2.119 49 Q HA 0.027 4.367 4.340 -0.000 0.000 0.201 49 Q C 2.074 177.900 176.000 -0.290 0.000 0.972 49 Q CA 1.350 57.049 55.803 -0.174 0.000 0.847 49 Q CB -0.106 28.560 28.738 -0.119 0.000 0.903 49 Q HN 0.392 nan 8.270 nan 0.000 0.433 50 A N 1.348 123.909 122.820 -0.433 0.000 1.855 50 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 50 A C 2.361 179.493 177.584 -0.754 0.000 1.191 50 A CA 1.558 53.142 52.037 -0.754 0.000 0.613 50 A CB -0.931 17.320 19.000 -1.247 0.000 0.829 50 A HN 0.390 nan 8.150 nan 0.000 0.442 51 A N -0.551 121.923 122.820 -0.576 0.000 1.892 51 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 51 A C 2.262 179.701 177.584 -0.241 0.000 1.188 51 A CA 2.163 54.016 52.037 -0.306 0.000 0.631 51 A CB -1.068 17.842 19.000 -0.150 0.000 0.822 51 A HN 0.449 nan 8.150 nan 0.000 0.447 52 V N -0.612 119.167 119.914 -0.226 0.000 2.358 52 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 52 V C 2.730 178.711 176.094 -0.188 0.000 1.047 52 V CA 2.389 64.587 62.300 -0.170 0.000 1.035 52 V CB -1.195 30.547 31.823 -0.135 0.000 0.658 52 V HN 0.617 nan 8.190 nan 0.000 0.452 53 T N 0.334 114.730 114.554 -0.262 0.000 2.746 53 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 53 T C 1.823 176.348 174.700 -0.292 0.000 1.039 53 T CA 1.663 63.607 62.100 -0.261 0.000 1.142 53 T CB -0.291 68.387 68.868 -0.317 0.000 0.866 53 T HN 0.338 nan 8.240 nan 0.000 0.444 54 I N 0.787 121.087 120.570 -0.449 0.000 2.286 54 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 54 I C 2.727 178.810 176.117 -0.058 0.000 1.115 54 I CA 0.933 62.058 61.300 -0.291 0.000 1.392 54 I CB -0.293 37.538 38.000 -0.280 0.000 1.065 54 I HN 0.205 nan 8.210 nan 0.000 0.418 55 S N 0.229 115.893 115.700 -0.061 0.000 2.406 55 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 55 S C 2.040 176.672 174.600 0.053 0.000 1.020 55 S CA 1.058 59.271 58.200 0.022 0.000 0.965 55 S CB -0.035 63.126 63.200 -0.065 0.000 0.798 55 S HN 0.271 nan 8.310 nan 0.000 0.488 56 K N 0.769 121.165 120.400 -0.006 0.000 2.020 56 K HA -0.102 4.218 4.320 -0.000 0.000 0.212 56 K C 2.047 178.720 176.600 0.121 0.000 1.050 56 K CA 1.550 57.858 56.287 0.035 0.000 0.929 56 K CB -0.547 31.960 32.500 0.011 0.000 0.714 56 K HN 0.396 nan 8.250 nan 0.000 0.443 57 L N 0.405 121.704 121.223 0.127 0.000 2.046 57 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 57 L C 2.552 179.555 176.870 0.221 0.000 1.077 57 L CA 1.242 56.204 54.840 0.203 0.000 0.747 57 L CB -0.411 41.781 42.059 0.221 0.000 0.896 57 L HN 0.168 nan 8.230 nan 0.000 0.432 58 R N -0.798 119.825 120.500 0.205 0.000 2.120 58 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 58 R C 1.429 177.793 176.300 0.107 0.000 1.123 58 R CA 1.035 57.237 56.100 0.170 0.000 0.975 58 R CB -0.302 30.100 30.300 0.170 0.000 0.866 58 R HN 0.407 nan 8.270 nan 0.000 0.446 59 H N -1.121 117.986 119.070 0.062 0.000 2.538 59 H HA 0.218 4.774 4.556 -0.000 0.000 0.286 59 H C 0.050 175.411 175.328 0.054 0.000 1.035 59 H CA 0.117 56.194 56.048 0.048 0.000 1.169 59 H CB 0.675 30.457 29.762 0.033 0.000 1.417 59 H HN -0.054 nan 8.280 nan 0.000 0.567 60 S N 0.657 116.449 115.700 0.154 0.000 2.902 60 S HA 0.079 4.549 4.470 -0.000 0.000 0.250 60 S C -0.275 174.387 174.600 0.102 0.000 1.046 60 S CA -0.642 57.632 58.200 0.124 0.000 1.069 60 S CB -0.095 63.188 63.200 0.139 0.000 0.967 60 S HN 0.500 nan 8.310 nan 0.000 0.530 61 N N 2.903 121.649 118.700 0.078 0.000 2.608 61 N HA -0.097 4.642 4.740 -0.000 0.000 0.273 61 N C -2.870 172.686 175.510 0.075 0.000 1.133 61 N CA 0.419 53.502 53.050 0.056 0.000 0.726 61 N CB -0.626 37.880 38.487 0.031 0.000 0.890 61 N HN 0.361 nan 8.380 nan 0.000 0.548 62 P HA 0.308 nan 4.420 nan 0.000 0.274 62 P C -2.284 175.048 177.300 0.052 0.000 1.237 62 P CA -0.924 62.289 63.100 0.188 0.000 0.793 62 P CB 0.007 31.925 31.700 0.363 0.000 0.977 63 P HA -0.002 nan 4.420 nan 0.000 0.268 63 P C 0.825 178.103 177.300 -0.037 0.000 1.208 63 P CA 0.127 63.119 63.100 -0.179 0.000 0.777 63 P CB 0.161 31.561 31.700 -0.500 0.000 0.875 64 A N 3.036 125.832 122.820 -0.039 0.000 1.927 64 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 64 A C 2.059 179.661 177.584 0.031 0.000 1.185 64 A CA 2.326 54.362 52.037 -0.002 0.000 0.639 64 A CB -1.665 17.324 19.000 -0.018 0.000 0.820 64 A HN 0.581 nan 8.150 nan 0.000 0.451 65 A N -2.957 119.878 122.820 0.025 0.000 2.209 65 A HA 0.023 4.343 4.320 -0.000 0.000 0.212 65 A C 1.627 179.365 177.584 0.257 0.000 1.158 65 A CA 1.072 53.163 52.037 0.091 0.000 0.742 65 A CB -0.559 18.488 19.000 0.078 0.000 0.790 65 A HN 0.736 nan 8.150 nan 0.000 0.472 66 W N -0.184 121.112 121.300 -0.006 0.000 2.808 66 W HA 0.240 4.900 4.660 -0.000 0.000 0.266 66 W C 1.822 178.329 176.519 -0.020 0.000 1.247 66 W CA -0.043 57.310 57.345 0.014 0.000 1.440 66 W CB -0.222 29.330 29.460 0.153 0.000 1.040 66 W HN 0.260 nan 8.180 nan 0.000 0.606 67 K N -0.012 120.507 120.400 0.198 0.000 2.009 67 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 67 K C 2.272 178.873 176.600 0.001 0.000 1.049 67 K CA 1.809 58.153 56.287 0.095 0.000 0.929 67 K CB -0.922 31.611 32.500 0.055 0.000 0.714 67 K HN 0.144 nan 8.250 nan 0.000 0.440 68 G N 1.886 110.652 108.800 -0.056 0.000 2.480 68 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 68 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 68 G C -1.040 173.690 174.900 -0.283 0.000 1.200 68 G CA 0.772 45.780 45.100 -0.153 0.000 0.782 68 G HN 0.230 nan 8.290 nan 0.000 0.554 69 P HA -0.074 nan 4.420 nan 0.000 0.214 69 P C 2.038 179.231 177.300 -0.178 0.000 1.163 69 P CA 0.585 63.368 63.100 -0.528 0.000 0.889 69 P CB -0.108 31.081 31.700 -0.851 0.000 0.790 70 L N 0.391 121.593 121.223 -0.035 0.000 1.990 70 L HA -0.221 4.119 4.340 -0.000 0.000 0.213 70 L C 2.488 179.428 176.870 0.117 0.000 1.072 70 L CA 2.130 57.056 54.840 0.143 0.000 0.755 70 L CB -1.548 40.616 42.059 0.175 0.000 0.889 70 L HN 0.058 nan 8.230 nan 0.000 0.432 71 K N -1.431 118.997 120.400 0.048 0.000 2.097 71 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 71 K C 1.804 178.453 176.600 0.083 0.000 1.049 71 K CA 1.761 58.079 56.287 0.052 0.000 0.933 71 K CB -0.379 32.122 32.500 0.001 0.000 0.717 71 K HN 0.241 nan 8.250 nan 0.000 0.442 72 N N 1.103 119.816 118.700 0.021 0.000 2.106 72 N HA -0.092 4.648 4.740 -0.000 0.000 0.188 72 N C 1.848 177.531 175.510 0.288 0.000 1.029 72 N CA 1.461 54.571 53.050 0.099 0.000 0.848 72 N CB -0.895 37.494 38.487 -0.163 0.000 1.007 72 N HN 0.268 nan 8.380 nan 0.000 0.423 73 c N 0.926 119.720 118.600 0.323 0.000 2.413 73 c HA -0.030 4.540 4.570 -0.000 0.000 0.276 73 c C 2.849 177.156 174.090 0.361 0.000 1.248 73 c CA 0.712 57.294 56.329 0.421 0.000 1.742 73 c CB -1.340 41.517 42.510 0.578 0.000 2.017 73 c HN 0.497 nan 8.230 nan 0.000 0.481 74 A N -0.338 122.646 122.820 0.273 0.000 1.892 74 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 74 A C 2.007 179.736 177.584 0.242 0.000 1.188 74 A CA 2.030 54.198 52.037 0.219 0.000 0.631 74 A CB -0.928 18.174 19.000 0.170 0.000 0.822 74 A HN 0.616 nan 8.150 nan 0.000 0.447 75 F N 0.834 120.845 119.950 0.102 0.000 2.146 75 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 75 F C 2.642 178.481 175.800 0.065 0.000 1.096 75 F CA 1.705 59.749 58.000 0.073 0.000 1.275 75 F CB -0.097 38.935 39.000 0.053 0.000 1.008 75 F HN 0.214 nan 8.300 nan 0.000 0.480 76 S N -0.329 115.394 115.700 0.039 0.000 2.365 76 S HA -0.261 4.209 4.470 -0.000 0.000 0.225 76 S C 1.668 176.111 174.600 -0.262 0.000 1.039 76 S CA 1.782 59.891 58.200 -0.151 0.000 1.033 76 S CB -0.745 62.398 63.200 -0.095 0.000 0.887 76 S HN 0.470 nan 8.310 nan 0.000 0.447 77 Y N 1.512 121.792 120.300 -0.034 0.000 2.373 77 Y HA 0.064 4.614 4.550 -0.000 0.000 0.293 77 Y C 2.330 178.177 175.900 -0.088 0.000 1.129 77 Y CA 0.735 58.807 58.100 -0.048 0.000 1.226 77 Y CB -0.168 38.274 38.460 -0.029 0.000 1.000 77 Y HN 0.139 nan 8.280 nan 0.000 0.549 78 K N 0.024 120.430 120.400 0.009 0.000 2.057 78 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 78 K C 1.871 178.373 176.600 -0.163 0.000 1.049 78 K CA 1.517 57.767 56.287 -0.061 0.000 0.931 78 K CB -0.249 32.224 32.500 -0.046 0.000 0.714 78 K HN 0.160 nan 8.250 nan 0.000 0.440 79 V N 1.651 121.366 119.914 -0.332 0.000 2.358 79 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 79 V C 2.305 178.299 176.094 -0.166 0.000 1.047 79 V CA 1.544 63.653 62.300 -0.319 0.000 1.035 79 V CB -0.297 31.248 31.823 -0.464 0.000 0.658 79 V HN 0.298 nan 8.190 nan 0.000 0.452 80 I N -0.318 120.169 120.570 -0.140 0.000 2.127 80 I HA -0.284 3.886 4.170 -0.000 0.000 0.241 80 I C 2.280 178.383 176.117 -0.022 0.000 1.075 80 I CA 1.811 63.069 61.300 -0.070 0.000 1.334 80 I CB -0.305 37.664 38.000 -0.052 0.000 1.040 80 I HN 0.247 nan 8.210 nan 0.000 0.405 81 L N -0.528 120.696 121.223 0.001 0.000 2.156 81 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 81 L C 2.405 179.268 176.870 -0.012 0.000 1.095 81 L CA 1.139 55.984 54.840 0.008 0.000 0.770 81 L CB -0.616 41.458 42.059 0.025 0.000 0.914 81 L HN 0.238 nan 8.230 nan 0.000 0.439 82 T N -0.878 113.657 114.554 -0.031 0.000 2.983 82 T HA 0.126 4.476 4.350 -0.000 0.000 0.250 82 T C 1.722 176.400 174.700 -0.035 0.000 1.037 82 T CA 1.048 63.129 62.100 -0.032 0.000 1.142 82 T CB 0.315 69.160 68.868 -0.038 0.000 0.876 82 T HN 0.372 nan 8.240 nan 0.000 0.455 83 A N 0.649 123.439 122.820 -0.050 0.000 2.010 83 A HA 0.298 4.618 4.320 -0.000 0.000 0.210 83 A C 2.425 179.988 177.584 -0.035 0.000 1.479 83 A CA 0.656 52.666 52.037 -0.046 0.000 0.748 83 A CB -0.605 18.360 19.000 -0.059 0.000 1.125 83 A HN 0.303 nan 8.150 nan 0.000 0.522 84 S N 0.489 116.165 115.700 -0.039 0.000 2.356 84 S HA -0.064 4.406 4.470 -0.000 0.000 0.223 84 S C 1.868 176.464 174.600 -0.008 0.000 1.032 84 S CA 1.569 59.756 58.200 -0.022 0.000 1.005 84 S CB -0.437 62.745 63.200 -0.030 0.000 0.867 84 S HN 0.417 nan 8.310 nan 0.000 0.449 85 L N 0.945 122.163 121.223 -0.008 0.000 2.095 85 L HA 0.014 4.354 4.340 -0.000 0.000 0.204 85 L C -0.912 175.958 176.870 -0.000 0.000 1.080 85 L CA 0.892 55.732 54.840 0.001 0.000 0.759 85 L CB -1.637 40.425 42.059 0.005 0.000 0.914 85 L HN 0.184 nan 8.230 nan 0.000 0.439 86 P HA -0.199 nan 4.420 nan 0.000 0.218 86 P C 1.373 178.668 177.300 -0.008 0.000 1.149 86 P CA 1.249 64.345 63.100 -0.008 0.000 0.817 86 P CB 0.073 31.765 31.700 -0.013 0.000 0.785 87 E N 0.040 120.234 120.200 -0.010 0.000 2.038 87 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 87 E C 1.924 178.537 176.600 0.021 0.000 1.000 87 E CA 1.460 57.855 56.400 -0.008 0.000 0.803 87 E CB -0.580 29.113 29.700 -0.012 0.000 0.750 87 E HN 0.057 nan 8.360 nan 0.000 0.448 88 A N 1.193 124.029 122.820 0.027 0.000 1.883 88 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 88 A C 2.224 179.825 177.584 0.029 0.000 1.186 88 A CA 1.616 53.675 52.037 0.037 0.000 0.624 88 A CB -0.733 18.282 19.000 0.025 0.000 0.822 88 A HN 0.379 nan 8.150 nan 0.000 0.444 89 I N -0.735 119.844 120.570 0.016 0.000 2.226 89 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 89 I C 2.592 178.718 176.117 0.014 0.000 1.100 89 I CA 1.904 63.211 61.300 0.012 0.000 1.374 89 I CB -0.332 37.670 38.000 0.005 0.000 1.057 89 I HN 0.560 nan 8.210 nan 0.000 0.413 90 E N 1.184 121.391 120.200 0.012 0.000 2.072 90 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 90 E C 2.251 178.869 176.600 0.030 0.000 0.985 90 E CA 1.268 57.675 56.400 0.011 0.000 0.801 90 E CB -0.008 29.690 29.700 -0.004 0.000 0.750 90 E HN 0.480 nan 8.360 nan 0.000 0.452 91 A N 0.826 123.677 122.820 0.053 0.000 1.898 91 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 91 A C 2.166 179.790 177.584 0.068 0.000 1.181 91 A CA 0.969 53.064 52.037 0.097 0.000 0.620 91 A CB -0.538 18.560 19.000 0.164 0.000 0.819 91 A HN 0.296 nan 8.150 nan 0.000 0.442 92 L N -0.730 120.520 121.223 0.046 0.000 2.093 92 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 92 L C 2.729 179.612 176.870 0.022 0.000 1.085 92 L CA 1.659 56.516 54.840 0.029 0.000 0.755 92 L CB -0.826 41.245 42.059 0.019 0.000 0.904 92 L HN 0.334 nan 8.230 nan 0.000 0.435 93 T N -0.549 114.018 114.554 0.021 0.000 2.777 93 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 93 T C 1.806 176.516 174.700 0.017 0.000 1.040 93 T CA 1.203 63.312 62.100 0.015 0.000 1.141 93 T CB -0.035 68.840 68.868 0.011 0.000 0.868 93 T HN 0.285 nan 8.240 nan 0.000 0.444 94 K N 0.255 120.670 120.400 0.024 0.000 2.379 94 K HA 0.317 4.637 4.320 -0.000 0.000 0.194 94 K C 0.888 177.508 176.600 0.033 0.000 1.031 94 K CA 0.305 56.608 56.287 0.026 0.000 1.037 94 K CB 0.638 33.155 32.500 0.027 0.000 0.824 94 K HN 0.371 nan 8.250 nan 0.000 0.516 95 G N 2.672 111.495 108.800 0.038 0.000 2.600 95 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.251 95 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.251 95 G C -0.892 174.036 174.900 0.046 0.000 1.142 95 G CA -0.269 44.851 45.100 0.033 0.000 0.994 95 G HN 0.254 nan 8.290 nan 0.000 0.511 96 D N 0.293 120.735 120.400 0.070 0.000 2.621 96 D HA 0.356 4.996 4.640 -0.000 0.000 0.274 96 D C -1.080 175.244 176.300 0.040 0.000 1.215 96 D CA -1.379 52.671 54.000 0.083 0.000 0.810 96 D CB 1.147 42.089 40.800 0.236 0.000 1.248 96 D HN 0.137 nan 8.370 nan 0.000 0.517 97 P HA -0.190 nan 4.420 nan 0.000 0.217 97 P C 1.422 178.683 177.300 -0.065 0.000 1.148 97 P CA 1.335 64.420 63.100 -0.025 0.000 0.828 97 P CB 0.166 31.845 31.700 -0.036 0.000 0.783 98 K N -1.316 118.975 120.400 -0.182 0.000 2.147 98 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 98 K C 1.564 178.031 176.600 -0.221 0.000 1.049 98 K CA 1.397 57.531 56.287 -0.256 0.000 0.936 98 K CB -1.022 31.241 32.500 -0.395 0.000 0.722 98 K HN 0.039 nan 8.250 nan 0.000 0.446 99 F N 1.839 121.786 119.950 -0.006 0.000 2.325 99 F HA 0.115 4.642 4.527 -0.000 0.000 0.299 99 F C 2.683 178.478 175.800 -0.008 0.000 1.090 99 F CA 0.604 58.600 58.000 -0.006 0.000 1.392 99 F CB -0.603 38.393 39.000 -0.005 0.000 1.053 99 F HN 0.143 nan 8.300 nan 0.000 0.521 100 A N -0.288 122.617 122.820 0.142 0.000 1.930 100 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 100 A C 2.231 179.839 177.584 0.040 0.000 1.175 100 A CA 1.628 53.710 52.037 0.074 0.000 0.627 100 A CB -0.790 18.237 19.000 0.046 0.000 0.815 100 A HN 0.400 nan 8.150 nan 0.000 0.443 101 E N -0.132 120.078 120.200 0.016 0.000 2.077 101 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 101 E C 1.268 177.875 176.600 0.011 0.000 0.989 101 E CA 1.427 57.825 56.400 -0.003 0.000 0.800 101 E CB -0.132 29.549 29.700 -0.032 0.000 0.746 101 E HN 0.527 nan 8.360 nan 0.000 0.452 102 D N -0.345 120.076 120.400 0.036 0.000 2.104 102 D HA -0.132 4.508 4.640 -0.000 0.000 0.194 102 D C 1.814 178.142 176.300 0.047 0.000 0.994 102 D CA 1.396 55.430 54.000 0.057 0.000 0.830 102 D CB -0.772 40.105 40.800 0.128 0.000 0.959 102 D HN 0.367 nan 8.370 nan 0.000 0.452 103 G N 0.496 109.328 108.800 0.053 0.000 2.440 103 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 103 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 103 G C 1.532 176.438 174.900 0.010 0.000 1.154 103 G CA 0.753 45.869 45.100 0.028 0.000 0.767 103 G HN 0.135 nan 8.290 nan 0.000 0.552 104 M N 0.267 119.872 119.600 0.009 0.000 2.123 104 M HA 0.006 4.486 4.480 -0.000 0.000 0.263 104 M C 2.802 179.098 176.300 -0.007 0.000 1.069 104 M CA 0.777 56.074 55.300 -0.003 0.000 1.133 104 M CB -1.049 31.546 32.600 -0.009 0.000 1.356 104 M HN 0.113 nan 8.290 nan 0.000 0.415 105 V N 0.610 120.523 119.914 -0.002 0.000 2.343 105 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 105 V C 2.698 178.794 176.094 0.002 0.000 1.051 105 V CA 2.111 64.411 62.300 0.000 0.000 1.036 105 V CB -1.774 30.051 31.823 0.004 0.000 0.654 105 V HN 0.577 nan 8.190 nan 0.000 0.451 106 G N 0.358 109.158 108.800 -0.001 0.000 2.459 106 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.217 106 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.217 106 G C 1.897 176.777 174.900 -0.033 0.000 1.183 106 G CA 1.509 46.601 45.100 -0.014 0.000 0.776 106 G HN 0.650 nan 8.290 nan 0.000 0.552 107 S N 0.222 115.902 115.700 -0.033 0.000 2.383 107 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 107 S C 2.415 177.003 174.600 -0.019 0.000 1.026 107 S CA 1.731 59.901 58.200 -0.050 0.000 0.981 107 S CB -0.541 62.643 63.200 -0.026 0.000 0.818 107 S HN 0.348 nan 8.310 nan 0.000 0.472 108 S N 1.871 117.579 115.700 0.013 0.000 2.359 108 S HA -0.026 4.444 4.470 -0.000 0.000 0.224 108 S C 2.060 176.743 174.600 0.138 0.000 1.035 108 S CA 1.671 59.919 58.200 0.080 0.000 1.018 108 S CB -1.375 61.841 63.200 0.027 0.000 0.876 108 S HN 0.748 nan 8.310 nan 0.000 0.448 109 G N 0.695 109.525 108.800 0.050 0.000 2.402 109 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 109 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 109 G C 1.150 176.022 174.900 -0.047 0.000 1.162 109 G CA 1.071 46.177 45.100 0.011 0.000 0.777 109 G HN 0.528 nan 8.290 nan 0.000 0.539 110 D N 1.181 121.536 120.400 -0.075 0.000 2.092 110 D HA -0.066 4.574 4.640 -0.000 0.000 0.193 110 D C 2.831 179.032 176.300 -0.165 0.000 0.994 110 D CA 1.426 55.340 54.000 -0.143 0.000 0.828 110 D CB -0.620 40.049 40.800 -0.217 0.000 0.963 110 D HN 0.287 nan 8.370 nan 0.000 0.450 111 A N 0.652 123.398 122.820 -0.124 0.000 1.873 111 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 111 A C 2.143 179.712 177.584 -0.025 0.000 1.193 111 A CA 1.890 53.918 52.037 -0.016 0.000 0.629 111 A CB -0.792 18.278 19.000 0.117 0.000 0.826 111 A HN 0.225 nan 8.150 nan 0.000 0.447 112 Q N -1.084 118.661 119.800 -0.091 0.000 2.084 112 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 112 Q C 2.227 178.106 176.000 -0.202 0.000 0.978 112 Q CA 1.759 57.432 55.803 -0.216 0.000 0.844 112 Q CB -0.147 28.404 28.738 -0.312 0.000 0.898 112 Q HN 0.859 nan 8.270 nan 0.000 0.426 113 E N -0.121 119.949 120.200 -0.217 0.000 2.031 113 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 113 E C 2.204 178.446 176.600 -0.597 0.000 0.994 113 E CA 1.414 57.590 56.400 -0.373 0.000 0.800 113 E CB -0.270 29.247 29.700 -0.305 0.000 0.752 113 E HN 0.440 nan 8.360 nan 0.000 0.447 114 c N 1.153 119.564 118.600 -0.315 0.000 2.413 114 c HA -0.141 4.429 4.570 -0.000 0.000 0.277 114 c C 2.704 176.868 174.090 0.124 0.000 1.265 114 c CA 1.651 57.964 56.329 -0.027 0.000 1.752 114 c CB -0.948 41.718 42.510 0.260 0.000 1.998 114 c HN 0.603 nan 8.230 nan 0.000 0.489 115 E N 0.938 121.156 120.200 0.031 0.000 2.077 115 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 115 E C 1.994 178.638 176.600 0.074 0.000 0.989 115 E CA 1.869 58.284 56.400 0.026 0.000 0.800 115 E CB -0.505 29.155 29.700 -0.067 0.000 0.746 115 E HN 0.765 nan 8.360 nan 0.000 0.452 116 E N -1.171 118.992 120.200 -0.062 0.000 2.427 116 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 116 E C 1.306 177.911 176.600 0.008 0.000 1.028 116 E CA 0.163 56.534 56.400 -0.049 0.000 0.864 116 E CB -0.096 29.533 29.700 -0.117 0.000 0.813 116 E HN 0.366 nan 8.360 nan 0.000 0.514 117 Y N 0.068 120.373 120.300 0.009 0.000 2.207 117 Y HA -0.153 4.397 4.550 -0.000 0.000 0.287 117 Y C 0.739 176.533 175.900 -0.178 0.000 1.156 117 Y CA 0.554 58.575 58.100 -0.132 0.000 1.182 117 Y CB -0.523 37.767 38.460 -0.283 0.000 0.979 117 Y HN -0.066 nan 8.280 nan 0.000 0.521 118 F N 1.439 121.450 119.950 0.102 0.000 2.467 118 F HA 0.212 4.739 4.527 -0.000 0.000 0.362 118 F C 0.560 176.395 175.800 0.058 0.000 1.090 118 F CA -0.501 57.530 58.000 0.053 0.000 1.202 118 F CB 0.327 39.285 39.000 -0.071 0.000 1.113 118 F HN -0.215 nan 8.300 nan 0.000 0.541 119 K N 1.125 121.664 120.400 0.232 0.000 2.095 119 K HA 0.644 4.964 4.320 -0.000 0.000 0.252 119 K C 1.022 177.724 176.600 0.170 0.000 0.977 119 K CA -0.200 56.182 56.287 0.158 0.000 0.900 119 K CB 1.335 33.903 32.500 0.114 0.000 1.060 119 K HN 0.749 nan 8.250 nan 0.000 0.449 120 G N 0.161 109.029 108.800 0.113 0.000 2.458 120 G HA2 -0.392 3.567 3.960 -0.000 0.000 0.237 120 G HA3 -0.392 3.567 3.960 -0.000 0.000 0.237 120 G C 0.427 175.372 174.900 0.076 0.000 1.113 120 G CA 0.489 45.646 45.100 0.095 0.000 0.655 120 G HN 0.628 nan 8.290 nan 0.000 0.513 121 S N -1.620 114.138 115.700 0.096 0.000 2.827 121 S HA -0.191 4.279 4.470 -0.000 0.000 0.269 121 S C 0.301 174.898 174.600 -0.005 0.000 1.323 121 S CA 2.099 60.333 58.200 0.057 0.000 1.176 121 S CB -0.991 62.229 63.200 0.033 0.000 1.436 121 S HN 1.304 nan 8.310 nan 0.000 0.673 122 K N 2.730 123.117 120.400 -0.022 0.000 2.464 122 K HA 0.475 4.795 4.320 -0.000 0.000 0.252 122 K C 0.390 176.848 176.600 -0.237 0.000 1.000 122 K CA -0.030 56.191 56.287 -0.110 0.000 0.951 122 K CB 0.878 33.342 32.500 -0.060 0.000 1.183 122 K HN 0.343 nan 8.250 nan 0.000 0.445 123 S N 2.990 118.368 115.700 -0.537 0.000 2.596 123 S HA 0.196 4.666 4.470 -0.000 0.000 0.260 123 S C -1.654 172.485 174.600 -0.768 0.000 1.336 123 S CA -0.918 56.588 58.200 -1.157 0.000 0.993 123 S CB 0.556 62.569 63.200 -1.977 0.000 0.923 123 S HN 0.446 nan 8.310 nan 0.000 0.567 124 P HA 0.050 nan 4.420 nan 0.000 0.220 124 P C 0.345 177.540 177.300 -0.175 0.000 1.148 124 P CA 0.910 63.815 63.100 -0.326 0.000 0.803 124 P CB -0.184 31.380 31.700 -0.226 0.000 0.782 125 F N -2.618 117.137 119.950 -0.324 0.000 2.831 125 F HA 0.483 5.010 4.527 -0.000 0.000 0.355 125 F C 1.259 176.953 175.800 -0.178 0.000 1.341 125 F CA -0.800 57.075 58.000 -0.209 0.000 1.201 125 F CB -1.139 37.747 39.000 -0.191 0.000 1.058 125 F HN -0.237 nan 8.300 nan 0.000 0.514 126 S N 0.507 116.018 115.700 -0.314 0.000 2.382 126 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 126 S C 2.219 176.773 174.600 -0.075 0.000 1.027 126 S CA 0.917 58.970 58.200 -0.246 0.000 0.991 126 S CB -0.718 62.348 63.200 -0.223 0.000 0.823 126 S HN 0.554 nan 8.310 nan 0.000 0.469 127 A N 2.316 125.115 122.820 -0.035 0.000 1.917 127 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 127 A C 2.355 179.964 177.584 0.041 0.000 1.182 127 A CA 1.742 53.782 52.037 0.005 0.000 0.633 127 A CB -0.984 18.018 19.000 0.005 0.000 0.819 127 A HN 0.567 nan 8.150 nan 0.000 0.448 128 L N -0.538 120.729 121.223 0.073 0.000 2.056 128 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 128 L C 2.393 179.361 176.870 0.163 0.000 1.078 128 L CA 1.165 56.064 54.840 0.097 0.000 0.749 128 L CB -0.670 41.439 42.059 0.083 0.000 0.901 128 L HN 0.371 nan 8.230 nan 0.000 0.433 129 N N 0.450 119.271 118.700 0.203 0.000 2.120 129 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 129 N C 1.933 177.539 175.510 0.159 0.000 1.024 129 N CA 1.433 54.620 53.050 0.228 0.000 0.852 129 N CB -0.163 38.398 38.487 0.124 0.000 1.003 129 N HN 0.318 nan 8.380 nan 0.000 0.424 130 I N 1.171 121.799 120.570 0.097 0.000 2.202 130 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 130 I C 2.382 178.579 176.117 0.133 0.000 1.091 130 I CA 0.911 62.277 61.300 0.110 0.000 1.368 130 I CB -0.324 37.710 38.000 0.057 0.000 1.058 130 I HN 0.043 nan 8.210 nan 0.000 0.410 131 A N 0.539 123.417 122.820 0.096 0.000 1.865 131 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 131 A C 2.423 180.060 177.584 0.088 0.000 1.191 131 A CA 2.095 54.176 52.037 0.073 0.000 0.623 131 A CB -1.109 17.923 19.000 0.053 0.000 0.826 131 A HN 0.247 nan 8.150 nan 0.000 0.444 132 V N -0.410 119.585 119.914 0.136 0.000 2.407 132 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 132 V C 2.467 178.639 176.094 0.131 0.000 1.055 132 V CA 2.549 64.941 62.300 0.154 0.000 1.049 132 V CB -1.014 30.973 31.823 0.273 0.000 0.662 132 V HN 0.875 nan 8.190 nan 0.000 0.455 133 H N 0.645 119.747 119.070 0.054 0.000 2.326 133 H HA -0.115 4.441 4.556 -0.000 0.000 0.301 133 H C 2.257 177.595 175.328 0.016 0.000 1.081 133 H CA 2.231 58.293 56.048 0.024 0.000 1.334 133 H CB 0.021 29.793 29.762 0.016 0.000 1.385 133 H HN 0.503 nan 8.280 nan 0.000 0.504 134 E N 0.013 120.153 120.200 -0.099 0.000 2.072 134 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 134 E C 2.406 178.938 176.600 -0.114 0.000 0.982 134 E CA 0.991 57.298 56.400 -0.156 0.000 0.803 134 E CB 0.025 29.710 29.700 -0.025 0.000 0.755 134 E HN 0.437 nan 8.360 nan 0.000 0.453 135 L N 0.766 121.957 121.223 -0.052 0.000 2.046 135 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 135 L C 2.520 179.359 176.870 -0.051 0.000 1.077 135 L CA 0.871 55.688 54.840 -0.038 0.000 0.747 135 L CB -0.301 41.754 42.059 -0.008 0.000 0.896 135 L HN 0.065 nan 8.230 nan 0.000 0.432 136 S N -0.388 115.277 115.700 -0.059 0.000 2.368 136 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 136 S C 1.529 176.077 174.600 -0.087 0.000 1.030 136 S CA 1.443 59.608 58.200 -0.058 0.000 0.999 136 S CB -0.271 62.904 63.200 -0.042 0.000 0.844 136 S HN 0.444 nan 8.310 nan 0.000 0.459 137 D N 0.995 121.302 120.400 -0.155 0.000 2.117 137 D HA -0.025 4.615 4.640 -0.000 0.000 0.198 137 D C 2.106 178.355 176.300 -0.084 0.000 0.982 137 D CA 0.622 54.537 54.000 -0.142 0.000 0.828 137 D CB -0.632 40.032 40.800 -0.227 0.000 0.967 137 D HN 0.154 nan 8.370 nan 0.000 0.464 138 V N 1.224 121.092 119.914 -0.078 0.000 2.282 138 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 138 V C 2.547 178.618 176.094 -0.038 0.000 1.057 138 V CA 2.241 64.512 62.300 -0.048 0.000 1.032 138 V CB -1.093 30.703 31.823 -0.045 0.000 0.645 138 V HN 0.273 nan 8.190 nan 0.000 0.447 139 G N -0.616 108.161 108.800 -0.038 0.000 2.440 139 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 139 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 139 G C 1.693 176.579 174.900 -0.023 0.000 1.154 139 G CA 0.991 46.075 45.100 -0.027 0.000 0.767 139 G HN 0.454 nan 8.290 nan 0.000 0.552 140 R N 0.570 121.053 120.500 -0.029 0.000 2.094 140 R HA -0.074 4.266 4.340 -0.000 0.000 0.239 140 R C 3.051 179.338 176.300 -0.022 0.000 1.137 140 R CA 1.484 57.570 56.100 -0.024 0.000 0.943 140 R CB -0.492 29.790 30.300 -0.029 0.000 0.850 140 R HN 0.355 nan 8.270 nan 0.000 0.433 141 A N 1.035 123.841 122.820 -0.022 0.000 1.908 141 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 141 A C 2.189 179.766 177.584 -0.012 0.000 1.181 141 A CA 1.379 53.407 52.037 -0.015 0.000 0.627 141 A CB -0.561 18.431 19.000 -0.012 0.000 0.818 141 A HN 0.227 nan 8.150 nan 0.000 0.445 142 I N -0.316 120.246 120.570 -0.013 0.000 2.226 142 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 142 I C 2.233 178.343 176.117 -0.011 0.000 1.100 142 I CA 1.162 62.455 61.300 -0.011 0.000 1.374 142 I CB -0.297 37.695 38.000 -0.014 0.000 1.057 142 I HN 0.157 nan 8.210 nan 0.000 0.413 143 V N 0.619 120.525 119.914 -0.013 0.000 2.515 143 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 143 V C 2.547 178.630 176.094 -0.018 0.000 1.058 143 V CA 1.318 63.610 62.300 -0.014 0.000 1.064 143 V CB -0.801 31.014 31.823 -0.013 0.000 0.675 143 V HN 0.354 nan 8.190 nan 0.000 0.461 144 R N 1.038 121.527 120.500 -0.018 0.000 2.117 144 R HA -0.155 4.185 4.340 -0.000 0.000 0.243 144 R C 2.002 178.291 176.300 -0.018 0.000 1.143 144 R CA 1.389 57.477 56.100 -0.020 0.000 0.968 144 R CB -1.187 29.103 30.300 -0.017 0.000 0.863 144 R HN 0.605 nan 8.270 nan 0.000 0.444 145 N N 0.909 119.601 118.700 -0.013 0.000 2.272 145 N HA -0.139 4.601 4.740 -0.000 0.000 0.185 145 N C 1.716 177.219 175.510 -0.012 0.000 1.014 145 N CA 0.952 53.996 53.050 -0.010 0.000 0.870 145 N CB -0.081 38.403 38.487 -0.006 0.000 0.975 145 N HN 0.294 nan 8.380 nan 0.000 0.433 146 L N 0.576 121.790 121.223 -0.015 0.000 2.558 146 L HA 0.155 4.495 4.340 -0.000 0.000 0.225 146 L C 1.107 177.964 176.870 -0.023 0.000 1.128 146 L CA -0.015 54.816 54.840 -0.015 0.000 0.868 146 L CB -0.113 41.938 42.059 -0.013 0.000 1.006 146 L HN 0.007 nan 8.230 nan 0.000 0.454 147 L N 0.000 121.206 121.223 -0.028 0.000 2.949 147 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 147 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 147 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502