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 2vjh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDAFSKAVV SADQKTGYIG GAELAALKTY IANGNKRLDA VNAITSNASC DATA SEQUENCE IVSDAVSGMI CENPGLISAG GXCYTNRRMA ACLRDGEIVL RYVTYALLAG DATA SEQUENCE DASVLEDRCL NGLKETYMAL GVPIPSAIRA VSIMKASAVA FINNTASKRK DATA SEQUENCE IETPQGDCAA LASEAGSYFD MAASALR 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 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 L N 1.581 122.802 121.223 -0.003 0.000 2.334 2 L HA 0.725 5.065 4.340 0.000 0.000 0.270 2 L C -0.699 176.176 176.870 0.009 0.000 1.018 2 L CA -0.635 54.206 54.840 0.001 0.000 0.811 2 L CB 1.828 43.885 42.059 -0.003 0.000 1.271 2 L HN 0.893 nan 8.230 nan 0.000 0.443 3 D N 0.105 120.518 120.400 0.022 0.000 2.621 3 D HA 0.461 5.101 4.640 0.000 0.000 0.255 3 D C 0.651 176.939 176.300 -0.021 0.000 1.122 3 D CA -0.325 53.696 54.000 0.036 0.000 1.096 3 D CB 1.154 42.010 40.800 0.093 0.000 1.282 3 D HN 0.451 nan 8.370 nan 0.000 0.619 4 A N -0.689 122.056 122.820 -0.125 0.000 1.948 4 A HA -0.117 4.203 4.320 0.000 0.000 0.220 4 A C 1.891 179.214 177.584 -0.435 0.000 1.177 4 A CA 1.285 53.085 52.037 -0.395 0.000 0.636 4 A CB -1.159 17.263 19.000 -0.963 0.000 0.815 4 A HN 0.531 nan 8.150 nan 0.000 0.449 5 F N 0.892 120.702 119.950 -0.233 0.000 2.149 5 F HA -0.118 4.409 4.527 -0.000 0.000 0.294 5 F C 2.947 178.691 175.800 -0.094 0.000 1.095 5 F CA 1.527 59.435 58.000 -0.152 0.000 1.276 5 F CB -0.422 38.505 39.000 -0.121 0.000 1.023 5 F HN 0.308 nan 8.300 nan 0.000 0.480 6 S N -0.165 115.602 115.700 0.111 0.000 2.423 6 S HA -0.181 4.289 4.470 0.000 0.000 0.231 6 S C 1.879 176.482 174.600 0.005 0.000 1.014 6 S CA 1.022 59.249 58.200 0.045 0.000 0.965 6 S CB -0.408 62.810 63.200 0.031 0.000 0.785 6 S HN 0.205 nan 8.310 nan 0.000 0.495 7 K N 2.503 122.891 120.400 -0.020 0.000 2.057 7 K HA 0.119 4.439 4.320 0.000 0.000 0.207 7 K C 2.173 178.749 176.600 -0.040 0.000 1.049 7 K CA 1.431 57.697 56.287 -0.034 0.000 0.931 7 K CB -1.025 31.444 32.500 -0.051 0.000 0.714 7 K HN 0.398 nan 8.250 nan 0.000 0.440 8 A N -0.058 122.725 122.820 -0.060 0.000 1.933 8 A HA -0.090 4.230 4.320 0.000 0.000 0.218 8 A C 2.300 179.873 177.584 -0.018 0.000 1.175 8 A CA 1.685 53.692 52.037 -0.049 0.000 0.628 8 A CB -0.663 18.292 19.000 -0.075 0.000 0.814 8 A HN 0.142 nan 8.150 nan 0.000 0.444 9 V N -0.444 119.468 119.914 -0.003 0.000 2.343 9 V HA -0.221 3.899 4.120 0.000 0.000 0.247 9 V C 2.587 178.671 176.094 -0.016 0.000 1.051 9 V CA 1.944 64.241 62.300 -0.004 0.000 1.036 9 V CB -0.606 31.221 31.823 0.007 0.000 0.654 9 V HN 0.383 nan 8.190 nan 0.000 0.451 10 V N 0.060 119.965 119.914 -0.015 0.000 2.287 10 V HA -0.263 3.857 4.120 0.000 0.000 0.248 10 V C 2.549 178.633 176.094 -0.017 0.000 1.053 10 V CA 2.434 64.724 62.300 -0.017 0.000 1.027 10 V CB -0.760 31.054 31.823 -0.015 0.000 0.646 10 V HN 0.596 nan 8.190 nan 0.000 0.447 11 S N 0.440 116.130 115.700 -0.017 0.000 2.368 11 S HA -0.192 4.278 4.470 0.000 0.000 0.225 11 S C 2.213 176.806 174.600 -0.012 0.000 1.030 11 S CA 1.446 59.638 58.200 -0.014 0.000 0.999 11 S CB -0.571 62.621 63.200 -0.014 0.000 0.844 11 S HN 0.664 nan 8.310 nan 0.000 0.459 12 A N 1.568 124.380 122.820 -0.013 0.000 1.933 12 A HA -0.171 4.149 4.320 0.000 0.000 0.218 12 A C 1.892 179.461 177.584 -0.025 0.000 1.175 12 A CA 1.913 53.943 52.037 -0.011 0.000 0.628 12 A CB -0.837 18.157 19.000 -0.009 0.000 0.814 12 A HN 0.508 nan 8.150 nan 0.000 0.444 13 D N -0.668 119.712 120.400 -0.034 0.000 2.144 13 D HA -0.174 4.466 4.640 0.000 0.000 0.199 13 D C 2.037 178.320 176.300 -0.028 0.000 0.984 13 D CA 1.479 55.454 54.000 -0.042 0.000 0.834 13 D CB -0.194 40.581 40.800 -0.042 0.000 0.955 13 D HN 0.584 nan 8.370 nan 0.000 0.465 14 Q N -0.484 119.305 119.800 -0.019 0.000 2.297 14 Q HA -0.114 4.226 4.340 0.000 0.000 0.208 14 Q C 1.384 177.380 176.000 -0.008 0.000 0.981 14 Q CA 0.987 56.782 55.803 -0.013 0.000 0.876 14 Q CB 0.094 28.826 28.738 -0.010 0.000 0.921 14 Q HN 0.244 nan 8.270 nan 0.000 0.446 15 K N -0.494 119.902 120.400 -0.006 0.000 2.373 15 K HA 0.104 4.424 4.320 0.000 0.000 0.202 15 K C -0.220 176.382 176.600 0.005 0.000 1.025 15 K CA 0.154 56.442 56.287 0.002 0.000 1.115 15 K CB 0.936 33.441 32.500 0.009 0.000 0.858 15 K HN -0.058 nan 8.250 nan 0.000 0.525 16 T N 0.700 115.248 114.554 -0.011 0.000 3.946 16 T HA -0.177 4.173 4.350 0.000 0.000 0.356 16 T C 0.151 174.852 174.700 0.001 0.000 0.758 16 T CA 0.715 62.804 62.100 -0.019 0.000 1.911 16 T CB -1.313 67.554 68.868 -0.001 0.000 1.835 16 T HN 0.551 nan 8.240 nan 0.000 0.807 17 G N -0.884 107.913 108.800 -0.005 0.000 2.453 17 G HA2 0.649 4.610 3.960 0.000 0.000 0.323 17 G HA3 0.649 4.610 3.960 0.000 0.000 0.323 17 G C -0.785 174.131 174.900 0.027 0.000 1.198 17 G CA -0.924 44.214 45.100 0.064 0.000 0.959 17 G HN 0.346 nan 8.290 nan 0.000 0.482 18 Y N -0.022 120.281 120.300 0.005 0.000 2.304 18 Y HA 0.378 4.928 4.550 -0.000 0.000 0.327 18 Y C 0.953 176.858 175.900 0.009 0.000 1.209 18 Y CA -0.318 57.786 58.100 0.007 0.000 1.299 18 Y CB 1.477 39.941 38.460 0.007 0.000 1.249 18 Y HN 0.203 nan 8.280 nan 0.000 0.519 19 I N 2.700 123.362 120.570 0.153 0.000 2.312 19 I HA 0.417 4.587 4.170 0.000 0.000 0.291 19 I C 0.575 176.756 176.117 0.107 0.000 1.031 19 I CA 0.262 61.623 61.300 0.102 0.000 1.293 19 I CB 0.374 38.416 38.000 0.070 0.000 1.403 19 I HN 0.739 nan 8.210 nan 0.000 0.484 20 G N 3.028 111.876 108.800 0.081 0.000 2.921 20 G HA2 0.487 4.447 3.960 0.000 0.000 0.291 20 G HA3 0.487 4.447 3.960 0.000 0.000 0.291 20 G C 0.697 175.624 174.900 0.044 0.000 1.370 20 G CA -0.107 45.029 45.100 0.061 0.000 0.847 20 G HN 0.672 nan 8.290 nan 0.000 0.532 21 G N 0.603 109.423 108.800 0.033 0.000 2.863 21 G HA2 -0.175 3.785 3.960 0.000 0.000 0.248 21 G HA3 -0.175 3.785 3.960 0.000 0.000 0.248 21 G C 2.086 177.002 174.900 0.028 0.000 1.155 21 G CA 3.217 48.334 45.100 0.028 0.000 0.752 21 G HN 1.675 nan 8.290 nan 0.000 0.666 22 A N 0.595 123.429 122.820 0.023 0.000 1.884 22 A HA -0.161 4.159 4.320 0.000 0.000 0.219 22 A C 2.248 179.844 177.584 0.019 0.000 1.197 22 A CA 2.593 54.642 52.037 0.020 0.000 0.637 22 A CB -0.592 18.418 19.000 0.018 0.000 0.827 22 A HN 0.564 nan 8.150 nan 0.000 0.450 23 E N -1.032 119.182 120.200 0.023 0.000 2.299 23 E HA 0.049 4.399 4.350 0.000 0.000 0.193 23 E C 1.637 178.247 176.600 0.017 0.000 0.998 23 E CA 0.372 56.781 56.400 0.015 0.000 0.851 23 E CB -0.086 29.626 29.700 0.019 0.000 0.795 23 E HN 0.414 nan 8.360 nan 0.000 0.492 24 L N 0.368 121.612 121.223 0.034 0.000 2.313 24 L HA 0.130 4.470 4.340 0.000 0.000 0.214 24 L C 1.987 178.888 176.870 0.050 0.000 1.119 24 L CA 1.045 55.916 54.840 0.052 0.000 0.809 24 L CB -0.538 41.558 42.059 0.062 0.000 0.933 24 L HN 0.121 nan 8.230 nan 0.000 0.449 25 A N -0.723 122.118 122.820 0.036 0.000 1.898 25 A HA -0.065 4.255 4.320 0.000 0.000 0.216 25 A C 2.451 180.056 177.584 0.035 0.000 1.181 25 A CA 1.441 53.500 52.037 0.037 0.000 0.620 25 A CB -0.895 18.122 19.000 0.028 0.000 0.819 25 A HN 0.412 nan 8.150 nan 0.000 0.442 26 A N -0.235 122.595 122.820 0.017 0.000 1.940 26 A HA -0.066 4.254 4.320 0.000 0.000 0.219 26 A C 2.151 179.740 177.584 0.008 0.000 1.176 26 A CA 1.549 53.591 52.037 0.009 0.000 0.631 26 A CB -0.573 18.419 19.000 -0.013 0.000 0.814 26 A HN 0.481 nan 8.150 nan 0.000 0.446 27 L N -1.100 120.107 121.223 -0.025 0.000 2.109 27 L HA -0.151 4.190 4.340 0.000 0.000 0.207 27 L C 2.506 179.455 176.870 0.131 0.000 1.086 27 L CA 1.470 56.262 54.840 -0.079 0.000 0.760 27 L CB -0.404 41.586 42.059 -0.116 0.000 0.910 27 L HN 0.334 nan 8.230 nan 0.000 0.437 28 K N -0.471 120.012 120.400 0.137 0.000 2.103 28 K HA -0.140 4.180 4.320 0.000 0.000 0.207 28 K C 2.041 178.721 176.600 0.134 0.000 1.048 28 K CA 1.775 58.152 56.287 0.150 0.000 0.930 28 K CB -0.256 32.305 32.500 0.102 0.000 0.716 28 K HN 0.262 nan 8.250 nan 0.000 0.444 29 T N 0.264 114.881 114.554 0.106 0.000 2.777 29 T HA -0.175 4.175 4.350 0.000 0.000 0.266 29 T C 1.499 176.260 174.700 0.102 0.000 1.040 29 T CA 1.088 63.238 62.100 0.083 0.000 1.141 29 T CB -0.379 68.524 68.868 0.059 0.000 0.868 29 T HN 0.292 nan 8.240 nan 0.000 0.444 30 Y N 1.495 121.795 120.300 -0.001 0.000 2.128 30 Y HA -0.175 4.375 4.550 0.001 0.000 0.284 30 Y C 2.016 177.960 175.900 0.073 0.000 1.154 30 Y CA 1.212 59.311 58.100 -0.002 0.000 1.149 30 Y CB -0.397 37.994 38.460 -0.116 0.000 0.976 30 Y HN 0.145 nan 8.280 nan 0.000 0.505 31 I N 0.034 120.810 120.570 0.343 0.000 2.226 31 I HA -0.314 3.856 4.170 0.000 0.000 0.245 31 I C 2.640 178.819 176.117 0.104 0.000 1.100 31 I CA 1.234 62.698 61.300 0.273 0.000 1.374 31 I CB -0.630 37.544 38.000 0.290 0.000 1.057 31 I HN 0.341 nan 8.210 nan 0.000 0.413 32 A N 0.433 123.300 122.820 0.078 0.000 2.019 32 A HA -0.158 4.162 4.320 0.000 0.000 0.219 32 A C 1.810 179.393 177.584 -0.001 0.000 1.164 32 A CA 1.561 53.620 52.037 0.037 0.000 0.644 32 A CB -0.497 18.526 19.000 0.038 0.000 0.805 32 A HN 0.428 nan 8.150 nan 0.000 0.449 33 N N -0.003 118.673 118.700 -0.040 0.000 2.314 33 N HA 0.030 4.770 4.740 0.000 0.000 0.200 33 N C 1.535 176.972 175.510 -0.121 0.000 1.135 33 N CA 0.756 53.756 53.050 -0.083 0.000 0.835 33 N CB 0.048 38.466 38.487 -0.115 0.000 0.989 33 N HN 0.473 nan 8.380 nan 0.000 0.478 34 G N 1.548 110.292 108.800 -0.093 0.000 2.418 34 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 34 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 34 G C 1.582 176.457 174.900 -0.041 0.000 1.158 34 G CA 0.444 45.496 45.100 -0.080 0.000 0.771 34 G HN 0.296 nan 8.290 nan 0.000 0.545 35 N N 0.845 119.533 118.700 -0.020 0.000 2.120 35 N HA -0.072 4.668 4.740 0.000 0.000 0.188 35 N C 2.174 177.677 175.510 -0.011 0.000 1.024 35 N CA 0.982 54.027 53.050 -0.008 0.000 0.852 35 N CB -0.227 38.259 38.487 -0.001 0.000 1.003 35 N HN 0.393 nan 8.380 nan 0.000 0.424 36 K N 0.914 121.301 120.400 -0.022 0.000 2.057 36 K HA -0.113 4.207 4.320 0.000 0.000 0.207 36 K C 2.132 178.723 176.600 -0.016 0.000 1.049 36 K CA 0.745 57.022 56.287 -0.017 0.000 0.931 36 K CB -0.128 32.358 32.500 -0.024 0.000 0.714 36 K HN 0.158 nan 8.250 nan 0.000 0.440 37 R N 0.947 121.422 120.500 -0.042 0.000 2.091 37 R HA -0.157 4.183 4.340 0.000 0.000 0.238 37 R C 2.129 178.434 176.300 0.009 0.000 1.136 37 R CA 1.113 57.194 56.100 -0.031 0.000 0.959 37 R CB -0.133 30.110 30.300 -0.095 0.000 0.856 37 R HN 0.016 nan 8.270 nan 0.000 0.437 38 L N 1.483 122.709 121.223 0.006 0.000 2.042 38 L HA -0.195 4.145 4.340 0.000 0.000 0.210 38 L C 1.910 178.792 176.870 0.021 0.000 1.076 38 L CA 1.796 56.648 54.840 0.019 0.000 0.749 38 L CB -0.960 41.108 42.059 0.015 0.000 0.893 38 L HN 0.220 nan 8.230 nan 0.000 0.432 39 D N -0.645 119.765 120.400 0.017 0.000 2.117 39 D HA -0.131 4.509 4.640 0.000 0.000 0.197 39 D C 2.185 178.506 176.300 0.035 0.000 0.987 39 D CA 1.428 55.441 54.000 0.022 0.000 0.829 39 D CB 0.107 40.919 40.800 0.020 0.000 0.961 39 D HN 0.311 nan 8.370 nan 0.000 0.460 40 A N 0.668 123.512 122.820 0.040 0.000 1.902 40 A HA -0.142 4.178 4.320 0.000 0.000 0.217 40 A C 2.572 180.199 177.584 0.071 0.000 1.181 40 A CA 1.263 53.337 52.037 0.062 0.000 0.623 40 A CB -0.758 18.280 19.000 0.064 0.000 0.818 40 A HN 0.141 nan 8.150 nan 0.000 0.443 41 V N 0.885 120.836 119.914 0.062 0.000 2.295 41 V HA -0.275 3.846 4.120 0.000 0.000 0.246 41 V C 2.459 178.577 176.094 0.038 0.000 1.049 41 V CA 2.349 64.686 62.300 0.061 0.000 1.024 41 V CB -1.135 30.725 31.823 0.061 0.000 0.648 41 V HN 0.745 nan 8.190 nan 0.000 0.447 42 N N 0.648 119.363 118.700 0.025 0.000 2.205 42 N HA -0.175 4.565 4.740 0.000 0.000 0.186 42 N C 1.669 177.170 175.510 -0.015 0.000 1.015 42 N CA 1.716 54.769 53.050 0.004 0.000 0.862 42 N CB -0.313 38.176 38.487 0.005 0.000 0.986 42 N HN 0.449 nan 8.380 nan 0.000 0.429 43 A N 0.151 122.976 122.820 0.009 0.000 1.933 43 A HA -0.039 4.282 4.320 0.000 0.000 0.218 43 A C 2.285 179.835 177.584 -0.057 0.000 1.175 43 A CA 1.097 53.134 52.037 -0.001 0.000 0.628 43 A CB -0.542 18.512 19.000 0.090 0.000 0.814 43 A HN 0.396 nan 8.150 nan 0.000 0.444 44 I N -0.135 120.441 120.570 0.010 0.000 2.277 44 I HA -0.168 4.002 4.170 0.000 0.000 0.243 44 I C 2.862 178.950 176.117 -0.048 0.000 1.094 44 I CA 1.674 62.984 61.300 0.016 0.000 1.393 44 I CB -0.725 37.336 38.000 0.102 0.000 1.078 44 I HN 0.503 nan 8.210 nan 0.000 0.417 45 T N -2.029 112.505 114.554 -0.033 0.000 2.788 45 T HA -0.123 4.227 4.350 0.000 0.000 0.268 45 T C 1.924 176.577 174.700 -0.078 0.000 1.044 45 T CA 1.573 63.648 62.100 -0.042 0.000 1.139 45 T CB -0.551 68.306 68.868 -0.018 0.000 0.867 45 T HN 0.136 nan 8.240 nan 0.000 0.454 46 S N 2.004 117.640 115.700 -0.106 0.000 2.469 46 S HA 0.034 4.504 4.470 0.000 0.000 0.238 46 S C 1.361 175.839 174.600 -0.203 0.000 0.998 46 S CA 0.630 58.750 58.200 -0.132 0.000 0.957 46 S CB -0.275 62.849 63.200 -0.128 0.000 0.764 46 S HN 0.603 nan 8.310 nan 0.000 0.514 47 N N 0.147 118.674 118.700 -0.288 0.000 2.291 47 N HA 0.329 5.069 4.740 0.000 0.000 0.244 47 N C 1.044 176.447 175.510 -0.179 0.000 1.216 47 N CA 0.334 53.158 53.050 -0.377 0.000 0.879 47 N CB 0.638 38.519 38.487 -1.009 0.000 1.167 47 N HN 0.267 nan 8.380 nan 0.000 0.515 48 A N 0.748 123.508 122.820 -0.100 0.000 1.883 48 A HA -0.168 4.153 4.320 0.000 0.000 0.217 48 A C 2.392 179.971 177.584 -0.009 0.000 1.186 48 A CA 2.004 54.020 52.037 -0.035 0.000 0.624 48 A CB -0.539 18.442 19.000 -0.033 0.000 0.822 48 A HN 0.286 nan 8.150 nan 0.000 0.444 49 S N -1.068 114.620 115.700 -0.019 0.000 2.368 49 S HA -0.210 4.260 4.470 0.000 0.000 0.225 49 S C 2.161 176.771 174.600 0.017 0.000 1.030 49 S CA 1.716 59.915 58.200 -0.002 0.000 0.999 49 S CB -1.031 62.164 63.200 -0.009 0.000 0.844 49 S HN 0.897 nan 8.310 nan 0.000 0.459 50 C N 1.152 120.463 119.300 0.017 0.000 2.429 50 C HA 0.033 4.493 4.460 0.000 0.000 0.277 50 C C 2.406 177.453 174.990 0.096 0.000 1.262 50 C CA 0.842 59.895 59.018 0.058 0.000 1.733 50 C CB -1.686 26.097 27.740 0.072 0.000 2.010 50 C HN 0.691 nan 8.230 nan 0.000 0.483 51 I N 1.048 121.684 120.570 0.109 0.000 2.163 51 I HA -0.170 4.000 4.170 0.000 0.000 0.243 51 I C 2.675 178.846 176.117 0.091 0.000 1.085 51 I CA 1.948 63.330 61.300 0.137 0.000 1.347 51 I CB -0.463 37.630 38.000 0.156 0.000 1.044 51 I HN 0.262 nan 8.210 nan 0.000 0.408 52 V N 0.698 120.656 119.914 0.073 0.000 2.270 52 V HA -0.251 3.869 4.120 0.000 0.000 0.245 52 V C 2.638 178.761 176.094 0.049 0.000 1.043 52 V CA 2.181 64.518 62.300 0.063 0.000 1.014 52 V CB -0.842 31.012 31.823 0.051 0.000 0.645 52 V HN 0.599 nan 8.190 nan 0.000 0.447 53 S N 0.438 116.163 115.700 0.042 0.000 2.383 53 S HA -0.282 4.188 4.470 0.000 0.000 0.227 53 S C 1.770 176.390 174.600 0.033 0.000 1.026 53 S CA 1.848 60.068 58.200 0.033 0.000 0.981 53 S CB -0.652 62.564 63.200 0.027 0.000 0.818 53 S HN 0.674 nan 8.310 nan 0.000 0.472 54 D N 1.939 122.363 120.400 0.041 0.000 2.144 54 D HA 0.010 4.650 4.640 0.000 0.000 0.199 54 D C 1.998 178.313 176.300 0.024 0.000 0.984 54 D CA 1.285 55.305 54.000 0.034 0.000 0.834 54 D CB -0.460 40.367 40.800 0.045 0.000 0.955 54 D HN 0.509 nan 8.370 nan 0.000 0.465 55 A N -0.245 122.593 122.820 0.030 0.000 1.872 55 A HA -0.038 4.283 4.320 0.000 0.000 0.214 55 A C 2.440 180.038 177.584 0.024 0.000 1.187 55 A CA 1.306 53.357 52.037 0.023 0.000 0.614 55 A CB -0.729 18.291 19.000 0.034 0.000 0.826 55 A HN 0.206 nan 8.150 nan 0.000 0.442 56 V N -0.046 119.886 119.914 0.029 0.000 2.307 56 V HA -0.206 3.915 4.120 0.000 0.000 0.245 56 V C 2.760 178.865 176.094 0.017 0.000 1.045 56 V CA 2.294 64.609 62.300 0.024 0.000 1.024 56 V CB -0.873 30.966 31.823 0.026 0.000 0.651 56 V HN 0.533 nan 8.190 nan 0.000 0.449 57 S N 0.606 116.316 115.700 0.017 0.000 2.383 57 S HA -0.140 4.330 4.470 0.000 0.000 0.229 57 S C 2.047 176.653 174.600 0.010 0.000 1.030 57 S CA 1.425 59.633 58.200 0.014 0.000 1.002 57 S CB -0.643 62.565 63.200 0.014 0.000 0.829 57 S HN 0.709 nan 8.310 nan 0.000 0.467 58 G N 1.345 110.150 108.800 0.008 0.000 2.402 58 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 58 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 58 G C 1.346 176.248 174.900 0.003 0.000 1.162 58 G CA 0.796 45.897 45.100 0.003 0.000 0.777 58 G HN 0.442 nan 8.290 nan 0.000 0.539 59 M N 0.006 119.610 119.600 0.006 0.000 2.106 59 M HA -0.067 4.413 4.480 0.000 0.000 0.259 59 M C 2.422 178.724 176.300 0.005 0.000 1.068 59 M CA 1.586 56.889 55.300 0.006 0.000 1.100 59 M CB -0.230 32.376 32.600 0.010 0.000 1.351 59 M HN 0.263 nan 8.290 nan 0.000 0.404 60 I N 0.192 120.767 120.570 0.007 0.000 2.286 60 I HA -0.300 3.871 4.170 0.000 0.000 0.245 60 I C 2.842 178.963 176.117 0.007 0.000 1.104 60 I CA 1.178 62.484 61.300 0.009 0.000 1.397 60 I CB -0.509 37.499 38.000 0.013 0.000 1.072 60 I HN 0.618 nan 8.210 nan 0.000 0.417 61 C N 0.003 119.307 119.300 0.006 0.000 2.432 61 C HA -0.048 4.412 4.460 0.000 0.000 0.280 61 C C 2.199 177.190 174.990 0.001 0.000 1.353 61 C CA 0.297 59.318 59.018 0.004 0.000 1.766 61 C CB -1.282 26.460 27.740 0.003 0.000 1.924 61 C HN 0.459 nan 8.230 nan 0.000 0.509 62 E N 0.799 120.999 120.200 0.000 0.000 2.371 62 E HA 0.001 4.352 4.350 0.000 0.000 0.194 62 E C 0.193 176.793 176.600 -0.001 0.000 1.012 62 E CA 0.395 56.794 56.400 -0.001 0.000 0.860 62 E CB -0.053 29.646 29.700 -0.002 0.000 0.811 62 E HN 0.641 nan 8.360 nan 0.000 0.502 63 N N 0.041 118.741 118.700 0.000 0.000 2.725 63 N HA 0.114 4.854 4.740 0.000 0.000 0.248 63 N C -2.431 173.080 175.510 0.001 0.000 1.402 63 N CA -1.850 51.200 53.050 -0.001 0.000 0.766 63 N CB 0.985 39.471 38.487 -0.002 0.000 1.223 63 N HN -0.222 nan 8.380 nan 0.000 0.515 64 P HA 0.013 nan 4.420 nan 0.000 0.223 64 P C 1.350 178.652 177.300 0.002 0.000 1.144 64 P CA 0.743 63.846 63.100 0.005 0.000 0.783 64 P CB 0.144 31.846 31.700 0.002 0.000 0.771 65 G N 0.069 108.866 108.800 -0.006 0.000 2.462 65 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 65 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 65 G C 1.415 176.310 174.900 -0.008 0.000 1.121 65 G CA 0.337 45.429 45.100 -0.014 0.000 0.758 65 G HN 0.267 nan 8.290 nan 0.000 0.559 66 L N 0.398 121.623 121.223 0.004 0.000 2.191 66 L HA 0.017 4.357 4.340 0.000 0.000 0.212 66 L C 2.403 179.303 176.870 0.049 0.000 1.103 66 L CA 0.926 55.776 54.840 0.015 0.000 0.769 66 L CB -0.186 41.879 42.059 0.010 0.000 0.908 66 L HN 0.488 nan 8.230 nan 0.000 0.438 67 I N -5.744 114.860 120.570 0.056 0.000 4.025 67 I HA 0.218 4.388 4.170 0.000 0.000 0.336 67 I C 1.014 177.197 176.117 0.111 0.000 1.390 67 I CA -0.303 61.069 61.300 0.120 0.000 1.099 67 I CB 0.422 38.478 38.000 0.093 0.000 1.049 67 I HN -0.085 nan 8.210 nan 0.000 0.394 68 S N 1.833 117.532 115.700 -0.002 0.000 2.624 68 S HA 0.637 5.108 4.470 0.000 0.000 0.263 68 S C 0.868 175.252 174.600 -0.360 0.000 1.287 68 S CA -0.027 58.105 58.200 -0.113 0.000 0.990 68 S CB 0.773 63.921 63.200 -0.087 0.000 0.950 68 S HN 0.517 nan 8.310 nan 0.000 0.561 69 A N 1.406 123.905 122.820 -0.535 0.000 2.591 69 A HA 0.405 4.726 4.320 0.000 0.000 0.244 69 A C 1.560 178.872 177.584 -0.454 0.000 1.031 69 A CA 0.653 52.228 52.037 -0.770 0.000 0.767 69 A CB -1.532 17.225 19.000 -0.404 0.000 0.942 69 A HN 2.134 nan 8.150 nan 0.000 0.514 70 G N 1.852 110.414 108.800 -0.396 0.000 2.175 70 G HA2 -0.051 3.910 3.960 0.000 0.000 0.265 70 G HA3 -0.051 3.910 3.960 0.000 0.000 0.265 70 G C 1.039 175.911 174.900 -0.047 0.000 0.979 70 G CA 0.927 45.961 45.100 -0.111 0.000 0.663 70 G HN 1.987 nan 8.290 nan 0.000 0.533 74 Y N 3.585 123.876 120.300 -0.015 0.000 2.359 74 Y HA 0.493 5.043 4.550 0.000 0.000 0.330 74 Y C 0.766 176.661 175.900 -0.008 0.000 1.143 74 Y CA 1.943 60.037 58.100 -0.010 0.000 1.318 74 Y CB 0.556 39.010 38.460 -0.010 0.000 1.234 74 Y HN 0.697 nan 8.280 nan 0.000 0.522 75 T N 2.331 116.433 114.554 -0.753 0.000 0.541 75 T HA -0.209 4.141 4.350 0.000 0.000 0.774 75 T C 0.241 174.803 174.700 -0.229 0.000 0.992 75 T CA -0.063 61.728 62.100 -0.514 0.000 4.077 75 T CB -0.836 67.808 68.868 -0.374 0.000 2.303 75 T HN 0.854 nan 8.240 nan 0.000 0.398 76 N N 1.267 119.865 118.700 -0.170 0.000 2.205 76 N HA -0.127 4.613 4.740 0.000 0.000 0.186 76 N C 2.028 177.497 175.510 -0.067 0.000 1.015 76 N CA 1.710 54.704 53.050 -0.094 0.000 0.862 76 N CB -0.405 38.039 38.487 -0.072 0.000 0.986 76 N HN 0.684 nan 8.380 nan 0.000 0.429 77 R N 1.247 121.704 120.500 -0.072 0.000 2.073 77 R HA -0.019 4.321 4.340 0.000 0.000 0.234 77 R C 2.095 178.377 176.300 -0.031 0.000 1.134 77 R CA 1.182 57.256 56.100 -0.043 0.000 0.952 77 R CB 0.068 30.345 30.300 -0.039 0.000 0.850 77 R HN 0.193 nan 8.270 nan 0.000 0.433 78 R N -0.275 120.202 120.500 -0.039 0.000 2.073 78 R HA -0.110 4.230 4.340 0.000 0.000 0.229 78 R C 2.323 178.613 176.300 -0.017 0.000 1.120 78 R CA 1.530 57.618 56.100 -0.020 0.000 0.967 78 R CB -0.358 29.936 30.300 -0.010 0.000 0.862 78 R HN 0.209 nan 8.270 nan 0.000 0.436 79 M N 1.041 120.626 119.600 -0.026 0.000 2.108 79 M HA -0.128 4.352 4.480 0.000 0.000 0.261 79 M C 2.123 178.419 176.300 -0.007 0.000 1.066 79 M CA 1.896 57.187 55.300 -0.015 0.000 1.107 79 M CB -0.297 32.291 32.600 -0.020 0.000 1.356 79 M HN 0.141 nan 8.290 nan 0.000 0.406 80 A N -0.361 122.453 122.820 -0.011 0.000 1.933 80 A HA 0.058 4.378 4.320 0.000 0.000 0.218 80 A C 2.372 179.962 177.584 0.009 0.000 1.175 80 A CA 1.984 54.020 52.037 -0.002 0.000 0.628 80 A CB -1.418 17.578 19.000 -0.006 0.000 0.814 80 A HN 0.662 nan 8.150 nan 0.000 0.444 81 A N -1.157 121.669 122.820 0.010 0.000 1.902 81 A HA -0.204 4.116 4.320 0.000 0.000 0.217 81 A C 2.406 180.010 177.584 0.034 0.000 1.181 81 A CA 1.697 53.748 52.037 0.024 0.000 0.623 81 A CB -1.365 17.648 19.000 0.022 0.000 0.818 81 A HN 0.782 nan 8.150 nan 0.000 0.443 82 C N -0.554 118.756 119.300 0.018 0.000 2.453 82 C HA 0.012 4.472 4.460 0.000 0.000 0.277 82 C C 2.622 177.635 174.990 0.037 0.000 1.262 82 C CA 1.057 60.087 59.018 0.020 0.000 1.718 82 C CB -1.604 26.134 27.740 -0.003 0.000 2.031 82 C HN 0.586 nan 8.230 nan 0.000 0.480 83 L N 0.675 121.915 121.223 0.028 0.000 2.042 83 L HA -0.172 4.169 4.340 0.000 0.000 0.210 83 L C 3.026 179.919 176.870 0.038 0.000 1.076 83 L CA 2.016 56.874 54.840 0.031 0.000 0.749 83 L CB -0.823 41.248 42.059 0.021 0.000 0.893 83 L HN 0.409 nan 8.230 nan 0.000 0.432 84 R N 0.210 120.733 120.500 0.038 0.000 2.073 84 R HA -0.184 4.156 4.340 0.000 0.000 0.234 84 R C 1.839 178.175 176.300 0.060 0.000 1.134 84 R CA 2.051 58.176 56.100 0.042 0.000 0.952 84 R CB -0.210 30.114 30.300 0.040 0.000 0.850 84 R HN 0.318 nan 8.270 nan 0.000 0.433 85 D N -0.547 119.903 120.400 0.084 0.000 2.117 85 D HA -0.098 4.542 4.640 0.000 0.000 0.197 85 D C 1.721 178.089 176.300 0.112 0.000 0.987 85 D CA 1.488 55.560 54.000 0.120 0.000 0.829 85 D CB -0.604 40.310 40.800 0.190 0.000 0.961 85 D HN 0.488 nan 8.370 nan 0.000 0.460 86 G N 0.537 109.395 108.800 0.096 0.000 2.440 86 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 86 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 86 G C 1.478 176.426 174.900 0.080 0.000 1.154 86 G CA 0.958 46.116 45.100 0.096 0.000 0.767 86 G HN 0.355 nan 8.290 nan 0.000 0.552 87 E N -0.072 120.160 120.200 0.053 0.000 2.106 87 E HA -0.057 4.293 4.350 0.000 0.000 0.192 87 E C 2.512 179.109 176.600 -0.006 0.000 0.984 87 E CA 0.478 56.891 56.400 0.021 0.000 0.806 87 E CB -0.166 29.539 29.700 0.008 0.000 0.750 87 E HN 0.524 nan 8.360 nan 0.000 0.458 88 I N 0.405 120.992 120.570 0.028 0.000 2.163 88 I HA -0.282 3.888 4.170 0.000 0.000 0.243 88 I C 2.375 178.550 176.117 0.097 0.000 1.085 88 I CA 0.837 62.170 61.300 0.054 0.000 1.347 88 I CB -0.181 37.893 38.000 0.124 0.000 1.044 88 I HN 0.070 nan 8.210 nan 0.000 0.408 89 V N 0.553 120.523 119.914 0.093 0.000 2.295 89 V HA -0.283 3.837 4.120 0.000 0.000 0.246 89 V C 2.380 178.474 176.094 -0.001 0.000 1.049 89 V CA 1.707 64.052 62.300 0.075 0.000 1.024 89 V CB -0.539 31.337 31.823 0.088 0.000 0.648 89 V HN 0.349 nan 8.190 nan 0.000 0.447 90 L N 0.183 121.412 121.223 0.011 0.000 2.046 90 L HA -0.162 4.178 4.340 0.000 0.000 0.208 90 L C 2.588 179.364 176.870 -0.156 0.000 1.077 90 L CA 2.143 56.974 54.840 -0.015 0.000 0.747 90 L CB -0.700 41.402 42.059 0.073 0.000 0.896 90 L HN 0.217 nan 8.230 nan 0.000 0.432 91 R N -1.917 118.434 120.500 -0.249 0.000 2.080 91 R HA -0.242 4.099 4.340 0.000 0.000 0.236 91 R C 2.324 178.063 176.300 -0.936 0.000 1.137 91 R CA 2.166 57.933 56.100 -0.555 0.000 0.943 91 R CB -0.557 29.384 30.300 -0.598 0.000 0.846 91 R HN 0.392 nan 8.270 nan 0.000 0.431 92 Y N -0.258 119.683 120.300 -0.598 0.000 2.274 92 Y HA -0.172 4.378 4.550 0.000 0.000 0.290 92 Y C 2.262 177.966 175.900 -0.328 0.000 1.145 92 Y CA 1.132 58.948 58.100 -0.473 0.000 1.203 92 Y CB -0.229 38.087 38.460 -0.240 0.000 0.984 92 Y HN -0.083 nan 8.280 nan 0.000 0.533 93 V N -0.267 119.524 119.914 -0.206 0.000 2.343 93 V HA -0.307 3.813 4.120 0.000 0.000 0.247 93 V C 2.497 178.485 176.094 -0.175 0.000 1.051 93 V CA 2.379 64.513 62.300 -0.277 0.000 1.036 93 V CB -1.203 30.290 31.823 -0.551 0.000 0.654 93 V HN 0.643 nan 8.190 nan 0.000 0.451 94 T N -2.382 112.082 114.554 -0.149 0.000 2.821 94 T HA -0.231 4.119 4.350 0.000 0.000 0.267 94 T C 1.887 176.636 174.700 0.081 0.000 1.046 94 T CA 1.465 63.549 62.100 -0.027 0.000 1.139 94 T CB -0.515 68.336 68.868 -0.027 0.000 0.871 94 T HN 0.374 nan 8.240 nan 0.000 0.454 95 Y N 2.390 122.632 120.300 -0.097 0.000 2.128 95 Y HA 0.115 4.665 4.550 0.000 0.000 0.284 95 Y C 3.197 179.034 175.900 -0.104 0.000 1.154 95 Y CA 0.173 58.221 58.100 -0.086 0.000 1.149 95 Y CB -1.601 36.811 38.460 -0.079 0.000 0.976 95 Y HN 0.386 nan 8.280 nan 0.000 0.505 96 A N -0.272 122.515 122.820 -0.055 0.000 1.902 96 A HA -0.168 4.153 4.320 0.000 0.000 0.217 96 A C 2.334 179.793 177.584 -0.209 0.000 1.181 96 A CA 1.635 53.461 52.037 -0.352 0.000 0.623 96 A CB -1.085 17.323 19.000 -0.986 0.000 0.818 96 A HN 0.382 nan 8.150 nan 0.000 0.443 97 L N -1.044 120.165 121.223 -0.023 0.000 2.093 97 L HA -0.044 4.296 4.340 0.000 0.000 0.208 97 L C 2.196 179.165 176.870 0.165 0.000 1.085 97 L CA 1.620 56.589 54.840 0.215 0.000 0.755 97 L CB -0.496 41.699 42.059 0.226 0.000 0.904 97 L HN 0.351 nan 8.230 nan 0.000 0.435 98 L N -0.339 120.957 121.223 0.122 0.000 2.056 98 L HA -0.026 4.315 4.340 0.000 0.000 0.207 98 L C 2.387 179.348 176.870 0.151 0.000 1.078 98 L CA 1.993 56.905 54.840 0.119 0.000 0.749 98 L CB -0.905 41.210 42.059 0.092 0.000 0.901 98 L HN 0.257 nan 8.230 nan 0.000 0.433 99 A N -1.094 121.801 122.820 0.124 0.000 2.067 99 A HA 0.279 4.599 4.320 0.000 0.000 0.217 99 A C 1.796 179.501 177.584 0.201 0.000 1.156 99 A CA 0.803 52.917 52.037 0.130 0.000 0.683 99 A CB -0.914 18.119 19.000 0.055 0.000 0.808 99 A HN 0.822 nan 8.150 nan 0.000 0.455 100 G N -1.017 107.936 108.800 0.254 0.000 2.160 100 G HA2 -0.224 3.736 3.960 0.000 0.000 0.251 100 G HA3 -0.224 3.736 3.960 0.000 0.000 0.251 100 G C -0.188 174.843 174.900 0.218 0.000 1.008 100 G CA 0.726 46.031 45.100 0.342 0.000 0.724 100 G HN 0.831 nan 8.290 nan 0.000 0.514 101 D N -2.218 118.258 120.400 0.127 0.000 2.837 101 D HA 0.674 5.314 4.640 0.000 0.000 0.220 101 D C 0.800 177.058 176.300 -0.069 0.000 1.236 101 D CA 0.360 54.404 54.000 0.075 0.000 0.838 101 D CB 0.681 41.497 40.800 0.027 0.000 1.647 101 D HN 0.486 nan 8.370 nan 0.000 0.486 102 A N 1.541 124.355 122.820 -0.011 0.000 2.206 102 A HA 0.033 4.353 4.320 0.000 0.000 0.211 102 A C 1.897 179.436 177.584 -0.075 0.000 1.158 102 A CA 1.263 53.234 52.037 -0.111 0.000 0.761 102 A CB -0.591 18.478 19.000 0.115 0.000 0.801 102 A HN 0.551 nan 8.150 nan 0.000 0.473 103 S N -0.290 115.388 115.700 -0.036 0.000 2.370 103 S HA -0.169 4.301 4.470 0.000 0.000 0.226 103 S C 1.805 176.389 174.600 -0.028 0.000 1.033 103 S CA 1.353 59.538 58.200 -0.025 0.000 1.011 103 S CB -1.074 62.118 63.200 -0.013 0.000 0.852 103 S HN 0.516 nan 8.310 nan 0.000 0.457 104 V N 1.452 121.361 119.914 -0.008 0.000 2.343 104 V HA -0.087 4.033 4.120 0.000 0.000 0.247 104 V C 2.333 178.448 176.094 0.035 0.000 1.051 104 V CA 1.971 64.305 62.300 0.056 0.000 1.036 104 V CB -0.555 31.350 31.823 0.137 0.000 0.654 104 V HN 0.554 nan 8.190 nan 0.000 0.451 105 L N 0.339 121.553 121.223 -0.016 0.000 2.017 105 L HA -0.108 4.232 4.340 0.000 0.000 0.208 105 L C 2.526 179.300 176.870 -0.161 0.000 1.073 105 L CA 2.208 56.990 54.840 -0.096 0.000 0.745 105 L CB -0.964 41.020 42.059 -0.125 0.000 0.894 105 L HN 0.337 nan 8.230 nan 0.000 0.432 106 E N -0.003 120.135 120.200 -0.104 0.000 2.051 106 E HA -0.197 4.153 4.350 0.000 0.000 0.192 106 E C 1.921 178.453 176.600 -0.113 0.000 0.991 106 E CA 1.571 57.916 56.400 -0.092 0.000 0.799 106 E CB -0.377 29.294 29.700 -0.049 0.000 0.748 106 E HN 0.602 nan 8.360 nan 0.000 0.449 107 D N 0.142 120.483 120.400 -0.098 0.000 2.123 107 D HA -0.063 4.577 4.640 0.000 0.000 0.200 107 D C 1.864 178.084 176.300 -0.133 0.000 0.976 107 D CA 0.899 54.846 54.000 -0.089 0.000 0.831 107 D CB -0.100 40.668 40.800 -0.052 0.000 0.974 107 D HN 0.094 nan 8.370 nan 0.000 0.469 108 R N -0.999 119.377 120.500 -0.205 0.000 2.308 108 R HA 0.211 4.551 4.340 0.000 0.000 0.202 108 R C 1.510 177.474 176.300 -0.560 0.000 0.898 108 R CA 0.032 55.962 56.100 -0.284 0.000 1.046 108 R CB 0.535 30.751 30.300 -0.140 0.000 1.026 108 R HN 0.192 nan 8.270 nan 0.000 0.512 109 C N -0.783 118.153 119.300 -0.607 0.000 2.646 109 C HA 0.283 4.744 4.460 0.000 0.000 0.428 109 C C 2.013 176.819 174.990 -0.308 0.000 1.492 109 C CA -0.201 58.466 59.018 -0.586 0.000 2.538 109 C CB -0.361 26.893 27.740 -0.810 0.000 2.609 109 C HN 0.320 nan 8.230 nan 0.000 0.594 110 L N 1.726 122.805 121.223 -0.240 0.000 2.179 110 L HA 0.076 4.416 4.340 0.000 0.000 0.208 110 L C 0.632 177.419 176.870 -0.139 0.000 1.096 110 L CA 0.626 55.368 54.840 -0.163 0.000 0.779 110 L CB -0.822 41.171 42.059 -0.110 0.000 0.922 110 L HN 0.428 nan 8.230 nan 0.000 0.443 111 N N 1.012 119.633 118.700 -0.130 0.000 2.434 111 N HA 0.090 4.831 4.740 0.000 0.000 0.268 111 N C 0.989 176.436 175.510 -0.104 0.000 1.256 111 N CA 1.216 54.206 53.050 -0.099 0.000 0.914 111 N CB 0.734 39.170 38.487 -0.086 0.000 1.088 111 N HN 0.349 nan 8.380 nan 0.000 0.478 112 G N 2.725 111.472 108.800 -0.089 0.000 2.199 112 G HA2 -0.316 3.645 3.960 0.000 0.000 0.254 112 G HA3 -0.316 3.645 3.960 0.000 0.000 0.254 112 G C 0.787 175.614 174.900 -0.121 0.000 0.982 112 G CA 0.415 45.464 45.100 -0.086 0.000 0.632 112 G HN 0.569 nan 8.290 nan 0.000 0.529 113 L N 1.198 122.316 121.223 -0.174 0.000 2.056 113 L HA 0.261 4.601 4.340 0.000 0.000 0.207 113 L C 2.616 179.305 176.870 -0.301 0.000 1.078 113 L CA 3.118 57.775 54.840 -0.305 0.000 0.749 113 L CB -0.552 41.292 42.059 -0.359 0.000 0.901 113 L HN 0.390 nan 8.230 nan 0.000 0.433 114 K N -0.552 119.757 120.400 -0.151 0.000 2.032 114 K HA -0.246 4.074 4.320 0.000 0.000 0.209 114 K C 1.886 178.486 176.600 0.000 0.000 1.048 114 K CA 1.944 58.206 56.287 -0.042 0.000 0.927 114 K CB -0.016 32.477 32.500 -0.012 0.000 0.712 114 K HN 0.310 nan 8.250 nan 0.000 0.441 115 E N -0.079 120.108 120.200 -0.022 0.000 2.077 115 E HA -0.129 4.221 4.350 0.000 0.000 0.193 115 E C 1.959 178.569 176.600 0.017 0.000 0.989 115 E CA 1.794 58.194 56.400 0.000 0.000 0.800 115 E CB -0.424 29.268 29.700 -0.013 0.000 0.746 115 E HN 0.313 nan 8.360 nan 0.000 0.452 116 T N 0.262 114.806 114.554 -0.016 0.000 2.674 116 T HA -0.154 4.196 4.350 0.000 0.000 0.265 116 T C 1.359 176.153 174.700 0.155 0.000 1.039 116 T CA 1.241 63.354 62.100 0.023 0.000 1.150 116 T CB -0.417 68.420 68.868 -0.052 0.000 0.864 116 T HN 0.138 nan 8.240 nan 0.000 0.427 117 Y N 1.020 121.323 120.300 0.005 0.000 2.224 117 Y HA 0.052 4.602 4.550 0.000 0.000 0.289 117 Y C 2.420 178.325 175.900 0.009 0.000 1.146 117 Y CA 0.206 58.311 58.100 0.009 0.000 1.182 117 Y CB -0.881 37.585 38.460 0.010 0.000 0.983 117 Y HN 0.249 nan 8.280 nan 0.000 0.524 118 M N -1.009 118.690 119.600 0.165 0.000 2.132 118 M HA -0.162 4.318 4.480 0.000 0.000 0.263 118 M C 2.468 178.808 176.300 0.067 0.000 1.065 118 M CA 1.652 57.006 55.300 0.090 0.000 1.122 118 M CB -0.394 32.244 32.600 0.063 0.000 1.365 118 M HN 0.197 nan 8.290 nan 0.000 0.411 119 A N 0.264 123.124 122.820 0.067 0.000 1.933 119 A HA -0.110 4.210 4.320 0.000 0.000 0.218 119 A C 2.025 179.640 177.584 0.052 0.000 1.175 119 A CA 1.376 53.443 52.037 0.050 0.000 0.628 119 A CB -0.831 18.195 19.000 0.043 0.000 0.814 119 A HN 0.475 nan 8.150 nan 0.000 0.444 120 L N -1.672 119.595 121.223 0.073 0.000 2.341 120 L HA 0.152 4.492 4.340 0.000 0.000 0.214 120 L C 1.741 178.629 176.870 0.029 0.000 1.115 120 L CA 0.641 55.515 54.840 0.057 0.000 0.820 120 L CB -0.266 41.842 42.059 0.082 0.000 0.944 120 L HN 0.593 nan 8.230 nan 0.000 0.452 121 G N 0.194 109.010 108.800 0.027 0.000 2.132 121 G HA2 -0.232 3.728 3.960 0.000 0.000 0.228 121 G HA3 -0.232 3.728 3.960 0.000 0.000 0.228 121 G C 0.145 175.023 174.900 -0.037 0.000 1.000 121 G CA -0.051 45.051 45.100 0.003 0.000 0.693 121 G HN 0.079 nan 8.290 nan 0.000 0.515 122 V N 2.829 122.694 119.914 -0.081 0.000 2.479 122 V HA 0.339 4.459 4.120 0.000 0.000 0.281 122 V C -1.046 174.940 176.094 -0.180 0.000 1.031 122 V CA -0.831 61.326 62.300 -0.238 0.000 1.038 122 V CB 1.094 32.523 31.823 -0.656 0.000 0.981 122 V HN 0.305 nan 8.190 nan 0.000 0.478 123 P HA 0.239 nan 4.420 nan 0.000 0.275 123 P C 0.866 178.134 177.300 -0.054 0.000 1.276 123 P CA 0.010 63.070 63.100 -0.067 0.000 0.782 123 P CB 0.962 32.633 31.700 -0.048 0.000 0.851 124 I N 5.350 125.922 120.570 0.003 0.000 2.252 124 I HA -0.125 4.045 4.170 0.000 0.000 0.245 124 I C -0.623 175.522 176.117 0.047 0.000 1.102 124 I CA 1.194 62.530 61.300 0.059 0.000 1.385 124 I CB -1.506 36.551 38.000 0.096 0.000 1.064 124 I HN 0.289 nan 8.210 nan 0.000 0.414 125 P HA -0.126 nan 4.420 nan 0.000 0.216 125 P C 1.686 178.998 177.300 0.019 0.000 1.150 125 P CA 1.452 64.567 63.100 0.024 0.000 0.837 125 P CB 0.043 31.752 31.700 0.015 0.000 0.786 126 S N -0.392 115.311 115.700 0.005 0.000 2.368 126 S HA -0.105 4.365 4.470 0.000 0.000 0.224 126 S C 2.090 176.697 174.600 0.011 0.000 1.029 126 S CA 1.261 59.461 58.200 -0.000 0.000 0.988 126 S CB -1.130 62.059 63.200 -0.019 0.000 0.838 126 S HN 0.141 nan 8.310 nan 0.000 0.462 127 A N 1.709 124.536 122.820 0.013 0.000 1.908 127 A HA -0.089 4.232 4.320 0.000 0.000 0.218 127 A C 2.071 179.711 177.584 0.092 0.000 1.181 127 A CA 1.336 53.410 52.037 0.062 0.000 0.627 127 A CB -0.810 18.263 19.000 0.122 0.000 0.818 127 A HN 0.486 nan 8.150 nan 0.000 0.445 128 I N -1.196 119.423 120.570 0.083 0.000 2.286 128 I HA -0.245 3.925 4.170 0.000 0.000 0.248 128 I C 2.682 178.834 176.117 0.059 0.000 1.115 128 I CA 1.633 62.980 61.300 0.078 0.000 1.392 128 I CB -0.253 37.786 38.000 0.064 0.000 1.065 128 I HN 0.279 nan 8.210 nan 0.000 0.418 129 R N 1.674 122.198 120.500 0.040 0.000 2.075 129 R HA -0.090 4.250 4.340 0.000 0.000 0.232 129 R C 2.222 178.537 176.300 0.026 0.000 1.126 129 R CA 1.827 57.942 56.100 0.024 0.000 0.963 129 R CB -0.817 29.491 30.300 0.014 0.000 0.858 129 R HN 0.324 nan 8.270 nan 0.000 0.435 130 A N -0.179 122.665 122.820 0.039 0.000 1.883 130 A HA -0.139 4.181 4.320 0.000 0.000 0.217 130 A C 2.362 179.984 177.584 0.062 0.000 1.186 130 A CA 1.954 54.018 52.037 0.046 0.000 0.624 130 A CB -0.909 18.126 19.000 0.057 0.000 0.822 130 A HN 0.185 nan 8.150 nan 0.000 0.444 131 V N -0.142 119.831 119.914 0.098 0.000 2.332 131 V HA -0.244 3.876 4.120 0.000 0.000 0.248 131 V C 2.801 178.927 176.094 0.054 0.000 1.055 131 V CA 2.382 64.773 62.300 0.152 0.000 1.038 131 V CB -0.817 31.122 31.823 0.195 0.000 0.651 131 V HN 0.576 nan 8.190 nan 0.000 0.450 132 S N -0.230 115.480 115.700 0.018 0.000 2.382 132 S HA -0.105 4.365 4.470 0.000 0.000 0.228 132 S C 1.834 176.369 174.600 -0.108 0.000 1.027 132 S CA 1.618 59.791 58.200 -0.045 0.000 0.991 132 S CB -0.316 62.874 63.200 -0.017 0.000 0.823 132 S HN 0.532 nan 8.310 nan 0.000 0.469 133 I N 1.198 121.724 120.570 -0.073 0.000 2.252 133 I HA -0.178 3.992 4.170 0.000 0.000 0.245 133 I C 2.377 178.413 176.117 -0.134 0.000 1.102 133 I CA 1.090 62.340 61.300 -0.082 0.000 1.385 133 I CB -0.364 37.614 38.000 -0.036 0.000 1.064 133 I HN 0.277 nan 8.210 nan 0.000 0.414 134 M N 0.454 119.973 119.600 -0.136 0.000 2.149 134 M HA -0.247 4.234 4.480 0.000 0.000 0.261 134 M C 2.398 178.315 176.300 -0.639 0.000 1.064 134 M CA 1.738 56.923 55.300 -0.191 0.000 1.102 134 M CB -0.466 32.156 32.600 0.036 0.000 1.369 134 M HN 0.167 nan 8.290 nan 0.000 0.408 135 K N 0.801 120.630 120.400 -0.951 0.000 2.002 135 K HA -0.155 4.165 4.320 0.000 0.000 0.209 135 K C 1.996 178.297 176.600 -0.498 0.000 1.048 135 K CA 1.651 57.227 56.287 -1.185 0.000 0.930 135 K CB -0.180 31.923 32.500 -0.662 0.000 0.714 135 K HN 0.232 nan 8.250 nan 0.000 0.438 136 A N 0.674 123.315 122.820 -0.298 0.000 1.873 136 A HA -0.226 4.094 4.320 0.000 0.000 0.218 136 A C 2.294 179.773 177.584 -0.175 0.000 1.193 136 A CA 2.332 54.258 52.037 -0.184 0.000 0.629 136 A CB -1.201 17.716 19.000 -0.138 0.000 0.826 136 A HN 0.466 nan 8.150 nan 0.000 0.447 137 S N -0.833 114.767 115.700 -0.167 0.000 2.359 137 S HA -0.125 4.345 4.470 0.000 0.000 0.222 137 S C 2.280 176.875 174.600 -0.008 0.000 1.038 137 S CA 1.861 59.992 58.200 -0.114 0.000 1.051 137 S CB -0.559 62.639 63.200 -0.003 0.000 0.944 137 S HN 0.882 nan 8.310 nan 0.000 0.433 138 A N 0.444 123.289 122.820 0.042 0.000 1.902 138 A HA -0.039 4.282 4.320 0.000 0.000 0.217 138 A C 2.324 180.001 177.584 0.156 0.000 1.181 138 A CA 1.764 53.924 52.037 0.205 0.000 0.623 138 A CB -0.942 18.222 19.000 0.273 0.000 0.818 138 A HN 0.428 nan 8.150 nan 0.000 0.443 139 V N -0.222 119.708 119.914 0.027 0.000 2.427 139 V HA -0.225 3.895 4.120 0.000 0.000 0.248 139 V C 3.041 179.132 176.094 -0.004 0.000 1.051 139 V CA 1.824 64.139 62.300 0.025 0.000 1.048 139 V CB -1.111 30.699 31.823 -0.021 0.000 0.666 139 V HN 0.620 nan 8.190 nan 0.000 0.456 140 A N -0.432 122.335 122.820 -0.088 0.000 1.902 140 A HA -0.190 4.130 4.320 0.000 0.000 0.217 140 A C 2.009 179.515 177.584 -0.130 0.000 1.181 140 A CA 1.824 53.762 52.037 -0.165 0.000 0.623 140 A CB -0.677 18.135 19.000 -0.313 0.000 0.818 140 A HN 0.462 nan 8.150 nan 0.000 0.443 141 F N -0.041 119.912 119.950 0.005 0.000 2.146 141 F HA -0.061 4.467 4.527 0.000 0.000 0.298 141 F C 2.149 177.961 175.800 0.021 0.000 1.096 141 F CA 0.903 58.912 58.000 0.014 0.000 1.275 141 F CB -0.522 38.492 39.000 0.022 0.000 1.008 141 F HN 0.115 nan 8.300 nan 0.000 0.480 142 I N 0.018 120.712 120.570 0.208 0.000 2.163 142 I HA -0.325 3.845 4.170 0.000 0.000 0.243 142 I C 1.659 177.825 176.117 0.082 0.000 1.085 142 I CA 1.340 62.718 61.300 0.129 0.000 1.347 142 I CB -0.461 37.606 38.000 0.111 0.000 1.044 142 I HN 0.104 nan 8.210 nan 0.000 0.408 143 N N 1.003 119.736 118.700 0.055 0.000 2.461 143 N HA -0.096 4.644 4.740 0.000 0.000 0.188 143 N C 0.325 175.849 175.510 0.024 0.000 1.134 143 N CA 0.355 53.420 53.050 0.026 0.000 0.878 143 N CB -0.422 38.067 38.487 0.002 0.000 0.972 143 N HN 0.262 nan 8.380 nan 0.000 0.456 144 N N 0.117 118.845 118.700 0.046 0.000 2.740 144 N HA -0.171 4.569 4.740 0.000 0.000 0.248 144 N C -0.025 175.486 175.510 0.002 0.000 1.062 144 N CA 1.184 54.263 53.050 0.048 0.000 0.704 144 N CB -1.390 37.126 38.487 0.048 0.000 0.968 144 N HN 0.385 nan 8.380 nan 0.000 0.547 145 T N -3.595 110.933 114.554 -0.043 0.000 3.129 145 T HA 0.599 4.949 4.350 0.000 0.000 0.267 145 T C 0.638 175.257 174.700 -0.134 0.000 1.018 145 T CA 0.136 62.193 62.100 -0.071 0.000 0.903 145 T CB 0.243 69.071 68.868 -0.067 0.000 1.067 145 T HN 0.537 nan 8.240 nan 0.000 0.549 146 A N 1.872 124.564 122.820 -0.214 0.000 2.511 146 A HA 0.501 4.821 4.320 0.000 0.000 0.242 146 A C 1.742 179.232 177.584 -0.156 0.000 1.069 146 A CA 0.086 51.917 52.037 -0.343 0.000 0.763 146 A CB 0.205 18.755 19.000 -0.750 0.000 1.001 146 A HN 0.582 nan 8.150 nan 0.000 0.498 147 S N 2.238 117.856 115.700 -0.137 0.000 2.383 147 S HA -0.124 4.346 4.470 0.000 0.000 0.227 147 S C 1.190 175.775 174.600 -0.026 0.000 1.026 147 S CA 1.513 59.673 58.200 -0.067 0.000 0.981 147 S CB -0.177 62.986 63.200 -0.062 0.000 0.818 147 S HN 0.763 nan 8.310 nan 0.000 0.472 148 K N 0.010 120.406 120.400 -0.007 0.000 2.374 148 K HA 0.304 4.625 4.320 0.000 0.000 0.202 148 K C 0.395 177.039 176.600 0.073 0.000 1.040 148 K CA -0.166 56.141 56.287 0.032 0.000 1.085 148 K CB 0.580 33.103 32.500 0.038 0.000 0.873 148 K HN 0.080 nan 8.250 nan 0.000 0.539 149 R N 1.537 122.105 120.500 0.114 0.000 2.515 149 R HA 0.207 4.547 4.340 0.000 0.000 0.278 149 R C -1.426 174.987 176.300 0.189 0.000 1.107 149 R CA -0.348 55.854 56.100 0.170 0.000 0.945 149 R CB 1.278 31.731 30.300 0.255 0.000 1.219 149 R HN -0.171 nan 8.270 nan 0.000 0.434 150 K N 4.067 124.540 120.400 0.121 0.000 2.185 150 K HA 0.590 4.910 4.320 0.000 0.000 0.240 150 K C -0.017 176.641 176.600 0.097 0.000 0.983 150 K CA -0.795 55.555 56.287 0.104 0.000 0.873 150 K CB 1.715 34.250 32.500 0.059 0.000 1.118 150 K HN 0.542 nan 8.250 nan 0.000 0.441 151 I N 1.438 122.062 120.570 0.089 0.000 2.478 151 I HA 0.203 4.373 4.170 0.000 0.000 0.287 151 I C -0.299 175.845 176.117 0.046 0.000 1.042 151 I CA -0.625 60.713 61.300 0.064 0.000 1.067 151 I CB 2.121 40.167 38.000 0.077 0.000 1.233 151 I HN 0.344 nan 8.210 nan 0.000 0.431 152 E N 5.113 125.332 120.200 0.032 0.000 2.152 152 E HA 0.374 4.724 4.350 0.000 0.000 0.285 152 E C -0.511 176.102 176.600 0.021 0.000 1.043 152 E CA -0.257 56.158 56.400 0.024 0.000 0.839 152 E CB 1.308 31.019 29.700 0.018 0.000 1.069 152 E HN 0.640 nan 8.360 nan 0.000 0.399 153 T N 0.294 114.860 114.554 0.021 0.000 2.901 153 T HA 0.563 4.913 4.350 0.000 0.000 0.293 153 T C -2.465 172.244 174.700 0.014 0.000 1.084 153 T CA -2.044 60.067 62.100 0.018 0.000 1.008 153 T CB 0.999 69.880 68.868 0.022 0.000 1.170 153 T HN 0.075 nan 8.240 nan 0.000 0.509 154 P HA 0.210 nan 4.420 nan 0.000 0.269 154 P C -0.304 177.002 177.300 0.010 0.000 1.209 154 P CA -0.518 62.588 63.100 0.009 0.000 0.776 154 P CB 0.271 31.976 31.700 0.008 0.000 0.876 155 Q N 0.917 120.722 119.800 0.008 0.000 2.337 155 Q HA 0.494 4.834 4.340 0.000 0.000 0.270 155 Q C 0.122 176.126 176.000 0.006 0.000 1.002 155 Q CA -0.282 55.526 55.803 0.008 0.000 0.888 155 Q CB 0.561 29.303 28.738 0.007 0.000 1.222 155 Q HN 0.656 nan 8.270 nan 0.000 0.400 156 G N 1.497 110.301 108.800 0.006 0.000 2.336 156 G HA2 0.176 4.136 3.960 0.000 0.000 0.286 156 G HA3 0.176 4.136 3.960 0.000 0.000 0.286 156 G C -2.072 172.830 174.900 0.005 0.000 1.269 156 G CA -0.438 44.664 45.100 0.005 0.000 0.873 156 G HN 0.720 nan 8.290 nan 0.000 0.494 157 D N -1.289 119.113 120.400 0.003 0.000 2.492 157 D HA 0.601 5.241 4.640 0.000 0.000 0.248 157 D C 0.148 176.449 176.300 0.002 0.000 1.101 157 D CA -0.402 53.600 54.000 0.002 0.000 0.840 157 D CB 1.419 42.219 40.800 0.000 0.000 1.209 157 D HN 0.449 nan 8.370 nan 0.000 0.524 158 C N 3.969 123.272 119.300 0.005 0.000 2.742 158 C HA 0.545 5.005 4.460 0.000 0.000 0.283 158 C C 1.855 176.849 174.990 0.006 0.000 1.451 158 C CA 0.093 59.115 59.018 0.006 0.000 1.785 158 C CB -1.071 26.679 27.740 0.016 0.000 2.664 158 C HN 0.780 nan 8.230 nan 0.000 0.544 159 A N 1.209 124.030 122.820 0.002 0.000 1.902 159 A HA 0.041 4.361 4.320 0.000 0.000 0.217 159 A C 2.353 179.935 177.584 -0.003 0.000 1.181 159 A CA 2.083 54.120 52.037 -0.001 0.000 0.623 159 A CB -0.582 18.416 19.000 -0.003 0.000 0.818 159 A HN 0.609 nan 8.150 nan 0.000 0.443 160 A N -0.300 122.517 122.820 -0.006 0.000 1.902 160 A HA -0.041 4.279 4.320 0.000 0.000 0.217 160 A C 2.175 179.753 177.584 -0.011 0.000 1.181 160 A CA 1.517 53.548 52.037 -0.010 0.000 0.623 160 A CB -0.619 18.375 19.000 -0.010 0.000 0.818 160 A HN 0.466 nan 8.150 nan 0.000 0.443 161 L N -0.769 120.452 121.223 -0.004 0.000 2.046 161 L HA -0.195 4.145 4.340 0.000 0.000 0.208 161 L C 3.093 179.978 176.870 0.025 0.000 1.077 161 L CA 1.086 55.932 54.840 0.010 0.000 0.747 161 L CB -0.496 41.572 42.059 0.014 0.000 0.896 161 L HN 0.436 nan 8.230 nan 0.000 0.432 162 A N -0.748 122.088 122.820 0.026 0.000 1.902 162 A HA -0.190 4.130 4.320 0.000 0.000 0.217 162 A C 2.498 180.094 177.584 0.021 0.000 1.181 162 A CA 2.084 54.143 52.037 0.037 0.000 0.623 162 A CB -0.595 18.421 19.000 0.026 0.000 0.818 162 A HN 0.385 nan 8.150 nan 0.000 0.443 163 S N -0.704 114.992 115.700 -0.006 0.000 2.368 163 S HA -0.168 4.302 4.470 0.000 0.000 0.225 163 S C 1.947 176.501 174.600 -0.078 0.000 1.030 163 S CA 1.331 59.514 58.200 -0.028 0.000 0.999 163 S CB -0.275 62.907 63.200 -0.030 0.000 0.844 163 S HN 0.752 nan 8.310 nan 0.000 0.459 164 E N 1.404 121.540 120.200 -0.107 0.000 2.051 164 E HA -0.172 4.178 4.350 0.000 0.000 0.192 164 E C 2.189 178.539 176.600 -0.417 0.000 0.991 164 E CA 1.063 57.304 56.400 -0.265 0.000 0.799 164 E CB -0.285 29.321 29.700 -0.157 0.000 0.748 164 E HN 0.457 nan 8.360 nan 0.000 0.449 165 A N 0.924 123.686 122.820 -0.097 0.000 1.883 165 A HA -0.156 4.164 4.320 0.000 0.000 0.217 165 A C 2.482 180.191 177.584 0.207 0.000 1.186 165 A CA 2.010 54.114 52.037 0.111 0.000 0.624 165 A CB -1.500 17.643 19.000 0.238 0.000 0.822 165 A HN 0.486 nan 8.150 nan 0.000 0.444 166 G N -0.044 108.854 108.800 0.164 0.000 2.469 166 G HA2 -0.290 3.670 3.960 0.000 0.000 0.219 166 G HA3 -0.290 3.670 3.960 0.000 0.000 0.219 166 G C 2.002 176.986 174.900 0.140 0.000 1.150 166 G CA 2.126 47.343 45.100 0.195 0.000 0.763 166 G HN 0.972 nan 8.290 nan 0.000 0.561 167 S N -0.175 115.496 115.700 -0.047 0.000 2.399 167 S HA -0.141 4.329 4.470 0.000 0.000 0.231 167 S C 2.176 176.762 174.600 -0.024 0.000 1.022 167 S CA 1.489 59.635 58.200 -0.092 0.000 0.983 167 S CB -0.566 62.506 63.200 -0.214 0.000 0.803 167 S HN 0.386 nan 8.310 nan 0.000 0.480 168 Y N 0.990 121.318 120.300 0.047 0.000 2.200 168 Y HA 0.167 4.717 4.550 0.000 0.000 0.290 168 Y C 2.082 177.936 175.900 -0.076 0.000 1.137 168 Y CA -0.080 57.990 58.100 -0.050 0.000 1.163 168 Y CB -1.230 37.146 38.460 -0.140 0.000 0.988 168 Y HN 0.262 nan 8.280 nan 0.000 0.518 169 F N 0.538 120.590 119.950 0.169 0.000 2.134 169 F HA -0.193 4.335 4.527 0.000 0.000 0.299 169 F C 2.029 177.874 175.800 0.075 0.000 1.097 169 F CA 1.506 59.570 58.000 0.106 0.000 1.264 169 F CB -0.523 38.524 39.000 0.078 0.000 1.001 169 F HN 0.017 nan 8.300 nan 0.000 0.479 170 D N -0.112 120.432 120.400 0.240 0.000 2.144 170 D HA -0.171 4.469 4.640 0.000 0.000 0.199 170 D C 2.276 178.641 176.300 0.108 0.000 0.984 170 D CA 1.278 55.361 54.000 0.138 0.000 0.834 170 D CB -0.407 40.446 40.800 0.088 0.000 0.955 170 D HN 0.285 nan 8.370 nan 0.000 0.465 171 M N 0.482 120.149 119.600 0.111 0.000 2.175 171 M HA -0.090 4.390 4.480 0.000 0.000 0.264 171 M C 2.334 178.673 176.300 0.064 0.000 1.063 171 M CA 1.199 56.550 55.300 0.084 0.000 1.119 171 M CB -0.163 32.500 32.600 0.105 0.000 1.377 171 M HN -0.032 nan 8.290 nan 0.000 0.415 172 A N 0.735 123.600 122.820 0.074 0.000 1.892 172 A HA -0.161 4.159 4.320 0.000 0.000 0.218 172 A C 2.398 180.025 177.584 0.071 0.000 1.188 172 A CA 2.251 54.323 52.037 0.059 0.000 0.631 172 A CB -1.101 17.947 19.000 0.080 0.000 0.822 172 A HN 0.503 nan 8.150 nan 0.000 0.447 173 A N -0.672 122.206 122.820 0.098 0.000 1.877 173 A HA -0.081 4.239 4.320 0.000 0.000 0.216 173 A C 2.443 180.063 177.584 0.060 0.000 1.186 173 A CA 2.155 54.243 52.037 0.085 0.000 0.620 173 A CB -0.957 18.096 19.000 0.088 0.000 0.822 173 A HN 0.487 nan 8.150 nan 0.000 0.443 174 S N -0.013 115.719 115.700 0.053 0.000 2.382 174 S HA -0.041 4.430 4.470 0.000 0.000 0.228 174 S C 2.160 176.776 174.600 0.026 0.000 1.027 174 S CA 1.101 59.323 58.200 0.038 0.000 0.991 174 S CB -0.416 62.805 63.200 0.036 0.000 0.823 174 S HN 0.804 nan 8.310 nan 0.000 0.469 175 A N 0.788 123.620 122.820 0.020 0.000 2.121 175 A HA 0.146 4.466 4.320 0.000 0.000 0.218 175 A C 1.892 179.476 177.584 0.000 0.000 1.154 175 A CA 0.795 52.832 52.037 -0.000 0.000 0.679 175 A CB -0.420 18.567 19.000 -0.020 0.000 0.795 175 A HN 0.479 nan 8.150 nan 0.000 0.458 176 L N -1.247 119.989 121.223 0.023 0.000 2.477 176 L HA 0.102 4.442 4.340 0.000 0.000 0.220 176 L C 1.429 178.327 176.870 0.046 0.000 1.106 176 L CA -0.103 54.762 54.840 0.043 0.000 0.851 176 L CB -0.165 41.944 42.059 0.084 0.000 0.994 176 L HN 0.271 nan 8.230 nan 0.000 0.462 177 R N 0.000 120.523 120.500 0.038 0.000 2.786 177 R HA 0.000 4.340 4.340 0.000 0.000 0.208 177 R CA 0.000 56.120 56.100 0.033 0.000 0.921 177 R CB 0.000 30.318 30.300 0.030 0.000 0.687 177 R HN 0.000 nan 8.270 nan 0.000 0.535