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 1u1e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKSDVFHLG LTKNDLQGAT LAIVPGDPDR VEKIAALMDK PVKLASHREF DATA SEQUENCE TTWRAELDGK PVIVCSTGIG GPSTSIAVEE LAQLGIRTFL RIGTTGAIQP DATA SEQUENCE HINVGDVLVT TASVRLDGAS LHFAPLEFPA VADFECTTAL VEAAKSIGAT DATA SEQUENCE THVGVTASSD TFYPGQERYD TYSGRVVRHF KGSMEEWQAM GVMNYEMESA DATA SEQUENCE TLLTMCASQG LRAGMVAGVI VNRTQQEIPN AETMKQTESH AVKIVVEAAR DATA SEQUENCE RLL 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 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 2 S N -0.695 114.995 115.700 -0.017 0.000 2.636 2 S HA 0.607 5.077 4.470 -0.000 0.000 0.268 2 S C -0.386 174.204 174.600 -0.017 0.000 1.159 2 S CA -0.243 57.946 58.200 -0.020 0.000 0.815 2 S CB 2.285 65.470 63.200 -0.025 0.000 1.130 2 S HN 0.328 nan 8.310 nan 0.000 0.471 3 K N 0.024 120.413 120.400 -0.019 0.000 2.665 3 K HA 0.475 4.795 4.320 -0.000 0.000 0.197 3 K C -0.264 176.326 176.600 -0.017 0.000 1.463 3 K CA 0.672 56.951 56.287 -0.013 0.000 1.107 3 K CB 0.982 33.476 32.500 -0.009 0.000 1.584 3 K HN 0.703 nan 8.250 nan 0.000 0.558 4 S N 0.194 115.874 115.700 -0.034 0.000 2.592 4 S HA 0.321 4.791 4.470 -0.000 0.000 0.275 4 S C -1.260 173.293 174.600 -0.079 0.000 1.169 4 S CA -0.665 57.505 58.200 -0.050 0.000 0.958 4 S CB 1.324 64.487 63.200 -0.061 0.000 1.095 4 S HN 0.232 nan 8.310 nan 0.000 0.471 5 D N 1.910 122.258 120.400 -0.087 0.000 2.354 5 D HA 0.155 4.795 4.640 -0.000 0.000 0.209 5 D C 0.892 177.075 176.300 -0.194 0.000 1.015 5 D CA 0.930 54.859 54.000 -0.120 0.000 0.867 5 D CB 0.720 41.468 40.800 -0.086 0.000 0.933 5 D HN 0.496 nan 8.370 nan 0.000 0.520 6 V N -3.148 116.657 119.914 -0.183 0.000 3.113 6 V HA 0.433 4.553 4.120 -0.000 0.000 0.316 6 V C 0.964 176.931 176.094 -0.211 0.000 1.125 6 V CA -0.914 61.244 62.300 -0.237 0.000 1.026 6 V CB 1.171 32.926 31.823 -0.112 0.000 1.080 6 V HN -0.161 nan 8.190 nan 0.000 0.444 7 F N -0.526 119.366 119.950 -0.096 0.000 2.293 7 F HA 0.032 4.558 4.527 -0.000 0.000 0.297 7 F C 2.052 177.586 175.800 -0.443 0.000 1.089 7 F CA 1.988 59.834 58.000 -0.258 0.000 1.377 7 F CB 0.138 38.972 39.000 -0.278 0.000 1.051 7 F HN 0.714 nan 8.300 nan 0.000 0.511 8 H N -1.999 117.111 119.070 0.066 0.000 2.545 8 H HA 0.192 4.748 4.556 -0.000 0.000 0.251 8 H C 1.875 177.185 175.328 -0.029 0.000 0.934 8 H CA 0.192 56.243 56.048 0.005 0.000 1.116 8 H CB -0.062 29.652 29.762 -0.081 0.000 1.439 8 H HN -0.028 nan 8.280 nan 0.000 0.445 9 L N 0.123 121.351 121.223 0.009 0.000 2.201 9 L HA 0.068 4.408 4.340 -0.000 0.000 0.212 9 L C 1.113 178.069 176.870 0.142 0.000 1.105 9 L CA 0.958 55.824 54.840 0.043 0.000 0.775 9 L CB -0.382 41.663 42.059 -0.024 0.000 0.913 9 L HN 0.591 nan 8.230 nan 0.000 0.440 10 G N 1.058 109.879 108.800 0.035 0.000 2.225 10 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.264 10 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.264 10 G C -0.229 174.712 174.900 0.068 0.000 1.060 10 G CA 0.003 45.117 45.100 0.023 0.000 0.833 10 G HN 0.249 nan 8.290 nan 0.000 0.498 11 L N 0.115 121.352 121.223 0.024 0.000 2.370 11 L HA 0.793 5.133 4.340 -0.000 0.000 0.266 11 L C 0.797 177.658 176.870 -0.015 0.000 1.002 11 L CA -0.637 54.212 54.840 0.015 0.000 0.818 11 L CB 2.347 44.419 42.059 0.023 0.000 1.325 11 L HN 0.340 nan 8.230 nan 0.000 0.418 12 T N -2.836 111.709 114.554 -0.015 0.000 2.944 12 T HA 0.283 4.633 4.350 -0.000 0.000 0.284 12 T C 0.692 175.378 174.700 -0.023 0.000 1.010 12 T CA -0.775 61.309 62.100 -0.026 0.000 1.025 12 T CB 2.011 70.865 68.868 -0.024 0.000 1.079 12 T HN 0.646 nan 8.240 nan 0.000 0.516 13 K N 0.451 120.834 120.400 -0.027 0.000 2.147 13 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 13 K C 2.154 178.742 176.600 -0.019 0.000 1.049 13 K CA 1.141 57.414 56.287 -0.023 0.000 0.936 13 K CB -0.197 32.288 32.500 -0.025 0.000 0.722 13 K HN 0.705 nan 8.250 nan 0.000 0.446 14 N N 0.632 119.321 118.700 -0.020 0.000 2.223 14 N HA -0.165 4.575 4.740 -0.000 0.000 0.185 14 N C 0.772 176.272 175.510 -0.017 0.000 1.016 14 N CA 1.155 54.194 53.050 -0.018 0.000 0.863 14 N CB 0.022 38.498 38.487 -0.018 0.000 0.983 14 N HN 0.213 nan 8.380 nan 0.000 0.429 15 D N 0.741 121.131 120.400 -0.017 0.000 2.178 15 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 15 D C 1.835 178.126 176.300 -0.014 0.000 0.980 15 D CA 0.593 54.583 54.000 -0.017 0.000 0.842 15 D CB -0.041 40.751 40.800 -0.013 0.000 0.948 15 D HN 0.275 nan 8.370 nan 0.000 0.472 16 L N 0.140 121.355 121.223 -0.012 0.000 2.313 16 L HA 0.000 4.340 4.340 -0.000 0.000 0.214 16 L C 0.837 177.699 176.870 -0.014 0.000 1.119 16 L CA 0.694 55.527 54.840 -0.012 0.000 0.809 16 L CB -0.275 41.774 42.059 -0.015 0.000 0.933 16 L HN 0.002 nan 8.230 nan 0.000 0.449 17 Q N -0.591 119.200 119.800 -0.014 0.000 2.475 17 Q HA -0.274 4.066 4.340 -0.000 0.000 0.280 17 Q C 1.042 177.033 176.000 -0.015 0.000 1.234 17 Q CA 0.359 56.154 55.803 -0.014 0.000 0.873 17 Q CB -1.898 26.833 28.738 -0.011 0.000 1.256 17 Q HN 0.628 nan 8.270 nan 0.000 0.475 18 G N -2.175 106.615 108.800 -0.018 0.000 2.157 18 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.239 18 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.239 18 G C 0.232 175.116 174.900 -0.026 0.000 0.982 18 G CA 0.082 45.171 45.100 -0.020 0.000 0.650 18 G HN 1.103 nan 8.290 nan 0.000 0.527 19 A N 0.377 123.179 122.820 -0.029 0.000 2.511 19 A HA 0.621 4.941 4.320 -0.000 0.000 0.242 19 A C 1.457 179.004 177.584 -0.063 0.000 1.069 19 A CA 1.732 53.744 52.037 -0.042 0.000 0.763 19 A CB 0.263 19.240 19.000 -0.038 0.000 1.001 19 A HN 1.579 nan 8.150 nan 0.000 0.498 20 T N 0.168 114.674 114.554 -0.079 0.000 3.043 20 T HA 0.381 4.731 4.350 -0.000 0.000 0.272 20 T C 0.089 174.684 174.700 -0.176 0.000 0.990 20 T CA 0.018 62.053 62.100 -0.108 0.000 0.897 20 T CB -0.375 68.450 68.868 -0.072 0.000 1.111 20 T HN 0.443 nan 8.240 nan 0.000 0.529 21 L N 1.862 122.986 121.223 -0.165 0.000 2.346 21 L HA 0.855 5.195 4.340 -0.000 0.000 0.276 21 L C -1.116 175.628 176.870 -0.211 0.000 1.006 21 L CA -0.853 53.864 54.840 -0.205 0.000 0.817 21 L CB 1.778 43.765 42.059 -0.120 0.000 1.272 21 L HN 0.253 nan 8.230 nan 0.000 0.421 22 A N 5.660 128.297 122.820 -0.305 0.000 2.371 22 A HA 0.735 5.055 4.320 -0.000 0.000 0.311 22 A C -0.998 176.550 177.584 -0.061 0.000 1.068 22 A CA -0.542 51.388 52.037 -0.178 0.000 0.744 22 A CB 1.042 19.915 19.000 -0.213 0.000 1.239 22 A HN 0.648 nan 8.150 nan 0.000 0.435 23 I N 2.314 122.888 120.570 0.007 0.000 2.331 23 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 23 I C -0.223 175.944 176.117 0.084 0.000 0.998 23 I CA -0.676 60.649 61.300 0.042 0.000 1.267 23 I CB 1.811 39.824 38.000 0.023 0.000 1.386 23 I HN 0.433 nan 8.210 nan 0.000 0.476 24 V N 5.338 125.317 119.914 0.109 0.000 2.276 24 V HA 0.498 4.618 4.120 -0.000 0.000 0.268 24 V C -2.540 173.604 176.094 0.083 0.000 1.032 24 V CA -1.903 60.473 62.300 0.126 0.000 0.810 24 V CB 0.343 32.278 31.823 0.187 0.000 1.060 24 V HN 0.469 nan 8.190 nan 0.000 0.446 25 P HA 0.316 nan 4.420 nan 0.000 0.276 25 P C 0.960 178.287 177.300 0.044 0.000 1.252 25 P CA 0.217 63.341 63.100 0.040 0.000 0.802 25 P CB 1.945 33.657 31.700 0.020 0.000 1.035 26 G N 0.254 109.070 108.800 0.026 0.000 2.396 26 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.214 26 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.214 26 G C 0.323 175.224 174.900 0.000 0.000 1.166 26 G CA 0.419 45.529 45.100 0.017 0.000 0.793 26 G HN 0.500 nan 8.290 nan 0.000 0.533 27 D N 0.878 121.274 120.400 -0.007 0.000 2.317 27 D HA 0.202 4.842 4.640 -0.000 0.000 0.252 27 D C -1.075 175.218 176.300 -0.012 0.000 1.174 27 D CA -2.355 51.633 54.000 -0.020 0.000 0.866 27 D CB 1.953 42.738 40.800 -0.025 0.000 1.127 27 D HN 0.029 nan 8.370 nan 0.000 0.467 28 P HA -0.110 nan 4.420 nan 0.000 0.221 28 P C 0.342 177.641 177.300 -0.003 0.000 1.145 28 P CA 0.825 63.930 63.100 0.008 0.000 0.795 28 P CB 0.471 32.171 31.700 -0.001 0.000 0.775 29 D N -0.759 119.627 120.400 -0.023 0.000 2.347 29 D HA -0.042 4.598 4.640 -0.000 0.000 0.213 29 D C 1.955 178.213 176.300 -0.070 0.000 0.985 29 D CA 0.392 54.368 54.000 -0.039 0.000 0.879 29 D CB -0.128 40.652 40.800 -0.034 0.000 0.919 29 D HN 0.240 nan 8.370 nan 0.000 0.526 30 R N 0.708 121.171 120.500 -0.063 0.000 2.276 30 R HA 0.015 4.355 4.340 -0.000 0.000 0.196 30 R C 1.900 178.127 176.300 -0.121 0.000 0.961 30 R CA 0.110 56.163 56.100 -0.078 0.000 1.024 30 R CB 0.275 30.549 30.300 -0.044 0.000 0.940 30 R HN -0.055 nan 8.270 nan 0.000 0.480 31 V N 0.819 120.654 119.914 -0.132 0.000 2.295 31 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 31 V C 2.183 178.001 176.094 -0.461 0.000 1.049 31 V CA 2.093 64.285 62.300 -0.181 0.000 1.024 31 V CB -0.480 31.311 31.823 -0.053 0.000 0.648 31 V HN 0.422 nan 8.190 nan 0.000 0.447 32 E N 0.164 119.948 120.200 -0.693 0.000 2.110 32 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 32 E C 2.284 178.541 176.600 -0.571 0.000 0.988 32 E CA 1.332 57.100 56.400 -1.053 0.000 0.804 32 E CB -0.022 29.176 29.700 -0.837 0.000 0.745 32 E HN 0.578 nan 8.360 nan 0.000 0.458 33 K N 0.064 120.265 120.400 -0.331 0.000 2.026 33 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 33 K C 2.184 178.687 176.600 -0.162 0.000 1.048 33 K CA 1.496 57.663 56.287 -0.199 0.000 0.929 33 K CB -0.135 32.287 32.500 -0.130 0.000 0.713 33 K HN 0.205 nan 8.250 nan 0.000 0.439 34 I N 0.844 121.322 120.570 -0.154 0.000 2.252 34 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 34 I C 2.427 178.488 176.117 -0.094 0.000 1.102 34 I CA 1.065 62.307 61.300 -0.096 0.000 1.385 34 I CB -0.292 37.670 38.000 -0.063 0.000 1.064 34 I HN 0.112 nan 8.210 nan 0.000 0.414 35 A N 0.607 123.336 122.820 -0.152 0.000 2.015 35 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 35 A C 2.453 180.000 177.584 -0.063 0.000 1.163 35 A CA 1.466 53.456 52.037 -0.078 0.000 0.646 35 A CB -0.679 18.286 19.000 -0.058 0.000 0.806 35 A HN 0.412 nan 8.150 nan 0.000 0.448 36 A N -0.984 121.751 122.820 -0.141 0.000 2.119 36 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 36 A C 1.818 179.379 177.584 -0.038 0.000 1.153 36 A CA 1.129 53.116 52.037 -0.083 0.000 0.692 36 A CB -0.355 18.573 19.000 -0.120 0.000 0.799 36 A HN 0.388 nan 8.150 nan 0.000 0.458 37 L N -1.073 120.127 121.223 -0.038 0.000 2.395 37 L HA 0.158 4.498 4.340 -0.000 0.000 0.218 37 L C 1.204 178.072 176.870 -0.004 0.000 1.130 37 L CA 0.899 55.727 54.840 -0.020 0.000 0.826 37 L CB -0.259 41.787 42.059 -0.021 0.000 0.941 37 L HN 0.388 nan 8.230 nan 0.000 0.451 38 M N -1.874 117.729 119.600 0.006 0.000 2.792 38 M HA 0.248 4.728 4.480 -0.000 0.000 0.294 38 M C -0.375 175.944 176.300 0.031 0.000 1.215 38 M CA -0.760 54.550 55.300 0.018 0.000 0.883 38 M CB 0.905 33.518 32.600 0.023 0.000 1.620 38 M HN -0.180 nan 8.290 nan 0.000 0.511 39 D N 1.036 121.454 120.400 0.031 0.000 2.304 39 D HA 0.125 4.765 4.640 -0.000 0.000 0.247 39 D C -0.511 175.818 176.300 0.050 0.000 1.089 39 D CA 0.000 54.021 54.000 0.034 0.000 0.910 39 D CB 0.845 41.659 40.800 0.023 0.000 1.199 39 D HN 0.451 nan 8.370 nan 0.000 0.426 40 K N 0.577 121.009 120.400 0.052 0.000 4.040 40 K HA -0.138 4.182 4.320 -0.000 0.000 0.279 40 K C -2.431 174.226 176.600 0.095 0.000 0.890 40 K CA -0.015 56.307 56.287 0.059 0.000 0.782 40 K CB -0.628 31.893 32.500 0.036 0.000 1.613 40 K HN 0.292 nan 8.250 nan 0.000 0.440 41 P HA 0.167 nan 4.420 nan 0.000 0.282 41 P C -0.634 176.815 177.300 0.250 0.000 1.262 41 P CA -0.253 63.029 63.100 0.303 0.000 0.773 41 P CB 1.371 33.303 31.700 0.386 0.000 0.879 42 V N 3.814 123.774 119.914 0.077 0.000 2.686 42 V HA 0.316 4.436 4.120 -0.000 0.000 0.306 42 V C 0.329 175.920 176.094 -0.838 0.000 1.065 42 V CA -0.926 61.180 62.300 -0.323 0.000 0.894 42 V CB 2.275 33.994 31.823 -0.175 0.000 1.004 42 V HN 0.465 nan 8.190 nan 0.000 0.424 43 K N 3.084 122.618 120.400 -1.444 0.000 2.339 43 K HA 0.441 4.761 4.320 -0.000 0.000 0.286 43 K C 0.139 176.362 176.600 -0.629 0.000 1.050 43 K CA -0.224 55.143 56.287 -1.533 0.000 0.956 43 K CB 0.814 32.572 32.500 -1.237 0.000 0.990 43 K HN 0.649 nan 8.250 nan 0.000 0.475 44 L N 2.602 123.578 121.223 -0.411 0.000 2.347 44 L HA 0.314 4.654 4.340 -0.000 0.000 0.196 44 L C 0.372 177.182 176.870 -0.099 0.000 1.072 44 L CA 0.127 54.859 54.840 -0.180 0.000 0.817 44 L CB 0.442 42.451 42.059 -0.083 0.000 1.029 44 L HN 0.721 nan 8.230 nan 0.000 0.478 45 A N -1.135 121.650 122.820 -0.058 0.000 2.604 45 A HA 0.623 4.943 4.320 -0.000 0.000 0.295 45 A C -1.131 176.448 177.584 -0.009 0.000 1.067 45 A CA -0.282 51.754 52.037 -0.002 0.000 0.683 45 A CB 1.802 20.886 19.000 0.141 0.000 1.281 45 A HN -0.130 nan 8.150 nan 0.000 0.407 46 S N 0.598 116.197 115.700 -0.168 0.000 2.775 46 S HA 0.665 5.135 4.470 -0.000 0.000 0.277 46 S C -1.554 172.821 174.600 -0.375 0.000 1.156 46 S CA -0.274 57.846 58.200 -0.133 0.000 1.081 46 S CB 0.085 63.238 63.200 -0.079 0.000 1.054 46 S HN 0.771 nan 8.310 nan 0.000 0.482 47 H N 2.524 121.686 119.070 0.153 0.000 2.856 47 H HA 0.615 5.171 4.556 -0.000 0.000 0.355 47 H C 0.434 175.867 175.328 0.176 0.000 1.079 47 H CA -0.731 55.416 56.048 0.165 0.000 1.240 47 H CB 1.295 31.176 29.762 0.199 0.000 1.701 47 H HN 0.705 nan 8.280 nan 0.000 0.527 48 R N 0.666 121.283 120.500 0.195 0.000 3.853 48 R HA -0.240 4.100 4.340 -0.000 0.000 0.440 48 R C 0.946 177.164 176.300 -0.136 0.000 0.241 48 R CA 1.846 57.961 56.100 0.024 0.000 1.395 48 R CB -0.716 29.603 30.300 0.032 0.000 0.984 48 R HN 0.853 nan 8.270 nan 0.000 0.570 49 E N 1.973 121.900 120.200 -0.455 0.000 2.465 49 E HA 0.032 4.382 4.350 -0.000 0.000 0.191 49 E C -0.130 176.223 176.600 -0.413 0.000 1.053 49 E CA 0.523 56.648 56.400 -0.458 0.000 0.869 49 E CB 0.161 29.550 29.700 -0.517 0.000 0.977 49 E HN 0.365 nan 8.360 nan 0.000 0.483 50 F N 1.841 121.846 119.950 0.092 0.000 2.313 50 F HA 0.314 4.841 4.527 -0.000 0.000 0.369 50 F C 0.172 176.041 175.800 0.115 0.000 1.109 50 F CA -0.704 57.360 58.000 0.107 0.000 1.132 50 F CB 1.388 40.467 39.000 0.132 0.000 1.291 50 F HN -0.317 nan 8.300 nan 0.000 0.496 51 T N 1.861 116.561 114.554 0.243 0.000 2.771 51 T HA 0.445 4.795 4.350 -0.000 0.000 0.281 51 T C -0.061 174.799 174.700 0.267 0.000 0.982 51 T CA -0.545 61.689 62.100 0.224 0.000 0.978 51 T CB 1.272 70.255 68.868 0.191 0.000 0.930 51 T HN 0.392 nan 8.240 nan 0.000 0.447 52 T N 3.331 118.042 114.554 0.261 0.000 2.812 52 T HA 0.487 4.837 4.350 -0.000 0.000 0.282 52 T C -1.116 173.746 174.700 0.270 0.000 0.990 52 T CA -0.631 61.617 62.100 0.246 0.000 0.960 52 T CB 0.752 69.716 68.868 0.159 0.000 0.948 52 T HN 0.461 nan 8.240 nan 0.000 0.438 53 W N 1.806 123.128 121.300 0.036 0.000 2.781 53 W HA 0.672 5.332 4.660 -0.000 0.000 0.345 53 W C 0.185 176.714 176.519 0.016 0.000 1.085 53 W CA -1.085 56.273 57.345 0.022 0.000 1.198 53 W CB 1.326 30.796 29.460 0.017 0.000 1.423 53 W HN 0.371 nan 8.180 nan 0.000 0.532 54 R N 1.688 122.298 120.500 0.184 0.000 2.562 54 R HA 0.860 5.200 4.340 -0.000 0.000 0.298 54 R C -0.829 175.555 176.300 0.141 0.000 0.961 54 R CA -0.412 55.758 56.100 0.116 0.000 0.881 54 R CB 1.449 31.771 30.300 0.036 0.000 1.159 54 R HN 0.628 nan 8.270 nan 0.000 0.450 55 A N 2.818 125.702 122.820 0.107 0.000 2.552 55 A HA 0.488 4.808 4.320 -0.000 0.000 0.288 55 A C -1.499 176.114 177.584 0.049 0.000 1.193 55 A CA -0.712 51.380 52.037 0.093 0.000 0.713 55 A CB 1.801 20.863 19.000 0.104 0.000 1.305 55 A HN 0.729 nan 8.150 nan 0.000 0.424 56 E N -0.421 119.803 120.200 0.040 0.000 2.187 56 E HA 0.546 4.896 4.350 -0.000 0.000 0.268 56 E C -1.991 174.619 176.600 0.016 0.000 0.896 56 E CA -0.542 55.871 56.400 0.022 0.000 0.766 56 E CB 1.777 31.488 29.700 0.019 0.000 1.142 56 E HN 0.426 nan 8.360 nan 0.000 0.408 57 L N 4.641 125.869 121.223 0.008 0.000 2.372 57 L HA 0.316 4.656 4.340 -0.000 0.000 0.273 57 L C -1.160 175.709 176.870 -0.001 0.000 0.989 57 L CA -0.146 54.695 54.840 0.003 0.000 0.841 57 L CB 1.194 43.252 42.059 -0.001 0.000 1.225 57 L HN 0.565 nan 8.230 nan 0.000 0.414 58 D N 4.562 124.962 120.400 -0.000 0.000 2.689 58 D HA -0.201 4.439 4.640 -0.000 0.000 0.237 58 D C 1.181 177.480 176.300 -0.002 0.000 1.148 58 D CA 1.537 55.536 54.000 -0.002 0.000 0.656 58 D CB -0.995 39.802 40.800 -0.004 0.000 1.050 58 D HN 1.174 nan 8.370 nan 0.000 0.426 59 G N -0.867 107.933 108.800 0.000 0.000 2.205 59 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.261 59 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.261 59 G C 0.335 175.234 174.900 -0.002 0.000 0.980 59 G CA 0.792 45.892 45.100 -0.000 0.000 0.632 59 G HN 0.491 nan 8.290 nan 0.000 0.533 60 K N 1.835 122.233 120.400 -0.004 0.000 2.235 60 K HA 0.515 4.835 4.320 -0.000 0.000 0.266 60 K C -2.329 174.268 176.600 -0.006 0.000 0.980 60 K CA -2.106 54.176 56.287 -0.007 0.000 0.849 60 K CB 2.188 34.681 32.500 -0.012 0.000 1.098 60 K HN 0.028 nan 8.250 nan 0.000 0.445 61 P HA 0.011 nan 4.420 nan 0.000 0.268 61 P C -0.761 176.533 177.300 -0.010 0.000 1.204 61 P CA -0.170 62.927 63.100 -0.004 0.000 0.768 61 P CB 0.818 32.514 31.700 -0.007 0.000 0.842 62 V N 4.677 124.591 119.914 0.000 0.000 2.789 62 V HA 0.368 4.488 4.120 -0.000 0.000 0.311 62 V C 0.268 176.370 176.094 0.014 0.000 1.073 62 V CA -0.831 61.465 62.300 -0.007 0.000 0.921 62 V CB 2.465 34.285 31.823 -0.005 0.000 1.009 62 V HN 0.397 nan 8.190 nan 0.000 0.426 63 I N 3.656 124.226 120.570 -0.001 0.000 2.437 63 I HA 0.505 4.675 4.170 -0.000 0.000 0.298 63 I C -0.283 175.865 176.117 0.052 0.000 0.984 63 I CA -0.473 60.846 61.300 0.032 0.000 1.214 63 I CB 1.906 39.913 38.000 0.011 0.000 1.365 63 I HN 0.288 nan 8.210 nan 0.000 0.469 64 V N 5.292 125.268 119.914 0.104 0.000 2.444 64 V HA 0.415 4.535 4.120 -0.000 0.000 0.294 64 V C -0.412 175.771 176.094 0.149 0.000 1.022 64 V CA -0.506 61.858 62.300 0.107 0.000 0.850 64 V CB 1.992 33.867 31.823 0.088 0.000 0.992 64 V HN 0.896 nan 8.190 nan 0.000 0.426 65 C N 5.061 124.445 119.300 0.141 0.000 2.551 65 C HA 0.704 5.164 4.460 -0.000 0.000 0.332 65 C C 0.495 175.591 174.990 0.178 0.000 1.139 65 C CA -0.379 58.745 59.018 0.177 0.000 1.328 65 C CB 1.075 28.921 27.740 0.176 0.000 1.903 65 C HN 1.045 nan 8.230 nan 0.000 0.459 66 S N 3.417 119.230 115.700 0.187 0.000 2.565 66 S HA 0.360 4.830 4.470 -0.000 0.000 0.276 66 S C 0.957 175.698 174.600 0.236 0.000 1.326 66 S CA 0.381 58.675 58.200 0.156 0.000 1.045 66 S CB 1.354 64.612 63.200 0.097 0.000 0.918 66 S HN 1.026 nan 8.310 nan 0.000 0.505 67 T N -0.707 113.949 114.554 0.171 0.000 3.037 67 T HA 0.509 4.859 4.350 -0.000 0.000 0.252 67 T C 1.214 175.972 174.700 0.096 0.000 1.073 67 T CA 0.278 62.506 62.100 0.213 0.000 1.091 67 T CB -0.965 67.979 68.868 0.127 0.000 0.935 67 T HN 1.936 nan 8.240 nan 0.000 0.488 68 G N 1.394 110.191 108.800 -0.005 0.000 2.796 68 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.571 68 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.571 68 G C -0.620 174.262 174.900 -0.030 0.000 1.370 68 G CA -0.572 44.483 45.100 -0.075 0.000 0.856 68 G HN 0.627 nan 8.290 nan 0.000 0.538 69 I N 2.182 122.726 120.570 -0.043 0.000 2.471 69 I HA 0.501 4.671 4.170 -0.000 0.000 0.286 69 I C 1.155 177.266 176.117 -0.011 0.000 1.079 69 I CA 1.414 62.702 61.300 -0.021 0.000 1.398 69 I CB 0.606 38.587 38.000 -0.032 0.000 1.403 69 I HN 2.025 nan 8.210 nan 0.000 0.530 70 G N 3.929 112.731 108.800 0.004 0.000 2.663 70 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.686 70 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.686 70 G C 0.542 175.447 174.900 0.007 0.000 1.246 70 G CA -0.496 44.608 45.100 0.006 0.000 0.795 70 G HN 0.934 nan 8.290 nan 0.000 0.627 71 G N 0.573 109.375 108.800 0.003 0.000 2.476 71 G HA2 0.017 3.977 3.960 -0.000 0.000 0.218 71 G HA3 0.017 3.977 3.960 -0.000 0.000 0.218 71 G C 0.175 175.079 174.900 0.007 0.000 1.164 71 G CA 2.200 47.301 45.100 0.001 0.000 0.768 71 G HN 0.708 nan 8.290 nan 0.000 0.560 72 P HA -0.149 nan 4.420 nan 0.000 0.214 72 P C 2.480 179.802 177.300 0.037 0.000 1.163 72 P CA 2.534 65.631 63.100 -0.006 0.000 0.889 72 P CB -0.274 31.415 31.700 -0.019 0.000 0.790 73 S N -2.109 113.628 115.700 0.061 0.000 2.387 73 S HA -0.112 4.358 4.470 -0.000 0.000 0.226 73 S C 1.942 176.671 174.600 0.216 0.000 1.026 73 S CA 1.746 60.049 58.200 0.171 0.000 0.972 73 S CB -1.968 61.286 63.200 0.089 0.000 0.814 73 S HN 0.093 nan 8.310 nan 0.000 0.477 74 T N 3.097 117.714 114.554 0.106 0.000 2.720 74 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 74 T C 2.322 177.018 174.700 -0.007 0.000 1.037 74 T CA 1.840 63.973 62.100 0.054 0.000 1.144 74 T CB -0.734 68.136 68.868 0.004 0.000 0.864 74 T HN 0.797 nan 8.240 nan 0.000 0.444 75 S N 1.176 116.883 115.700 0.011 0.000 2.402 75 S HA -0.008 4.462 4.470 -0.000 0.000 0.229 75 S C 2.071 176.684 174.600 0.022 0.000 1.021 75 S CA 0.695 58.912 58.200 0.029 0.000 0.974 75 S CB -0.700 62.615 63.200 0.191 0.000 0.800 75 S HN 0.503 nan 8.310 nan 0.000 0.484 76 I N 2.132 122.701 120.570 -0.003 0.000 2.202 76 I HA -0.087 4.083 4.170 -0.000 0.000 0.242 76 I C 3.115 179.125 176.117 -0.178 0.000 1.091 76 I CA 1.050 62.289 61.300 -0.101 0.000 1.368 76 I CB -0.705 37.158 38.000 -0.229 0.000 1.058 76 I HN 0.421 nan 8.210 nan 0.000 0.410 77 A N 0.528 123.246 122.820 -0.170 0.000 1.883 77 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 77 A C 2.421 179.972 177.584 -0.054 0.000 1.186 77 A CA 1.966 53.913 52.037 -0.148 0.000 0.624 77 A CB -1.031 18.007 19.000 0.064 0.000 0.822 77 A HN 0.236 nan 8.150 nan 0.000 0.444 78 V N 0.167 120.008 119.914 -0.122 0.000 2.307 78 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 78 V C 2.634 178.640 176.094 -0.146 0.000 1.045 78 V CA 2.447 64.561 62.300 -0.310 0.000 1.024 78 V CB -0.776 30.673 31.823 -0.623 0.000 0.651 78 V HN 0.773 nan 8.190 nan 0.000 0.449 79 E N 0.973 121.121 120.200 -0.087 0.000 2.058 79 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 79 E C 2.069 178.690 176.600 0.035 0.000 0.997 79 E CA 1.986 58.388 56.400 0.003 0.000 0.801 79 E CB -0.311 29.428 29.700 0.065 0.000 0.746 79 E HN 0.673 nan 8.360 nan 0.000 0.450 80 E N -0.313 119.895 120.200 0.014 0.000 2.208 80 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 80 E C 2.187 178.807 176.600 0.033 0.000 0.988 80 E CA 0.676 57.080 56.400 0.007 0.000 0.828 80 E CB -0.047 29.636 29.700 -0.029 0.000 0.763 80 E HN 0.310 nan 8.360 nan 0.000 0.478 81 L N 0.465 121.744 121.223 0.093 0.000 2.109 81 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 81 L C 2.503 179.478 176.870 0.174 0.000 1.086 81 L CA 0.843 55.778 54.840 0.157 0.000 0.760 81 L CB -0.277 41.971 42.059 0.315 0.000 0.910 81 L HN 0.126 nan 8.230 nan 0.000 0.437 82 A N -0.679 122.282 122.820 0.235 0.000 1.930 82 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 82 A C 2.192 179.826 177.584 0.083 0.000 1.175 82 A CA 1.328 53.477 52.037 0.187 0.000 0.627 82 A CB -0.389 18.713 19.000 0.171 0.000 0.815 82 A HN 0.452 nan 8.150 nan 0.000 0.443 83 Q N -0.656 119.176 119.800 0.053 0.000 2.170 83 Q HA -0.050 4.290 4.340 -0.000 0.000 0.203 83 Q C 1.607 177.607 176.000 0.000 0.000 0.976 83 Q CA 1.192 57.003 55.803 0.013 0.000 0.858 83 Q CB -0.234 28.495 28.738 -0.015 0.000 0.907 83 Q HN 0.685 nan 8.270 nan 0.000 0.433 84 L N -1.498 119.730 121.223 0.008 0.000 2.558 84 L HA 0.149 4.489 4.340 -0.000 0.000 0.225 84 L C 1.117 177.983 176.870 -0.007 0.000 1.128 84 L CA 0.499 55.336 54.840 -0.005 0.000 0.868 84 L CB 0.341 42.398 42.059 -0.004 0.000 1.006 84 L HN 0.383 nan 8.230 nan 0.000 0.454 85 G N -0.229 108.572 108.800 0.003 0.000 2.175 85 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.182 85 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.182 85 G C 0.156 175.035 174.900 -0.035 0.000 1.003 85 G CA -0.748 44.346 45.100 -0.010 0.000 0.666 85 G HN 0.054 nan 8.290 nan 0.000 0.506 86 I N 1.192 121.730 120.570 -0.053 0.000 2.471 86 I HA 0.316 4.486 4.170 -0.000 0.000 0.286 86 I C 1.310 177.336 176.117 -0.152 0.000 1.079 86 I CA 0.032 61.213 61.300 -0.198 0.000 1.398 86 I CB 1.079 38.838 38.000 -0.401 0.000 1.403 86 I HN 0.066 nan 8.210 nan 0.000 0.530 87 R N 3.105 123.498 120.500 -0.178 0.000 2.316 87 R HA 0.184 4.524 4.340 -0.000 0.000 0.201 87 R C -0.045 176.222 176.300 -0.056 0.000 0.888 87 R CA 0.326 56.399 56.100 -0.045 0.000 1.041 87 R CB 0.384 30.673 30.300 -0.019 0.000 1.115 87 R HN 0.517 nan 8.270 nan 0.000 0.559 88 T N 1.290 115.694 114.554 -0.250 0.000 2.812 88 T HA 0.576 4.926 4.350 -0.000 0.000 0.282 88 T C -0.940 173.532 174.700 -0.381 0.000 0.990 88 T CA -0.305 61.697 62.100 -0.163 0.000 0.960 88 T CB 1.274 70.082 68.868 -0.099 0.000 0.948 88 T HN -0.172 nan 8.240 nan 0.000 0.438 89 F N 2.456 122.401 119.950 -0.008 0.000 2.493 89 F HA 0.581 5.108 4.527 -0.000 0.000 0.329 89 F C -0.281 175.514 175.800 -0.009 0.000 1.126 89 F CA -1.062 56.933 58.000 -0.008 0.000 0.937 89 F CB 1.417 40.409 39.000 -0.015 0.000 1.146 89 F HN 0.214 nan 8.300 nan 0.000 0.442 90 L N 4.217 125.521 121.223 0.135 0.000 2.316 90 L HA 0.520 4.860 4.340 -0.000 0.000 0.280 90 L C -0.146 176.775 176.870 0.084 0.000 1.006 90 L CA -0.677 54.211 54.840 0.080 0.000 0.836 90 L CB 1.830 43.907 42.059 0.029 0.000 1.221 90 L HN 0.584 nan 8.230 nan 0.000 0.418 91 R N 4.138 124.680 120.500 0.070 0.000 2.308 91 R HA 0.470 4.810 4.340 -0.000 0.000 0.305 91 R C -0.924 175.394 176.300 0.030 0.000 1.053 91 R CA -0.438 55.694 56.100 0.053 0.000 0.957 91 R CB 1.200 31.524 30.300 0.040 0.000 1.022 91 R HN 0.499 nan 8.270 nan 0.000 0.461 92 I N 4.327 124.913 120.570 0.026 0.000 2.406 92 I HA 0.547 4.717 4.170 -0.000 0.000 0.290 92 I C -0.620 175.505 176.117 0.013 0.000 0.999 92 I CA -0.023 61.284 61.300 0.012 0.000 1.124 92 I CB 1.357 39.361 38.000 0.006 0.000 1.289 92 I HN 0.868 nan 8.210 nan 0.000 0.441 93 G N 4.764 113.570 108.800 0.010 0.000 2.949 93 G HA2 0.664 4.624 3.960 -0.000 0.000 0.285 93 G HA3 0.664 4.624 3.960 -0.000 0.000 0.285 93 G C -0.950 173.958 174.900 0.014 0.000 1.395 93 G CA -0.385 44.723 45.100 0.013 0.000 0.901 93 G HN 0.597 nan 8.290 nan 0.000 0.519 94 T N -2.775 111.792 114.554 0.022 0.000 2.945 94 T HA 0.753 5.103 4.350 -0.000 0.000 0.286 94 T C -0.337 174.386 174.700 0.038 0.000 1.025 94 T CA -0.644 61.473 62.100 0.029 0.000 1.039 94 T CB 2.043 70.933 68.868 0.035 0.000 1.068 94 T HN 0.878 nan 8.240 nan 0.000 0.497 95 T N -0.435 114.141 114.554 0.037 0.000 2.885 95 T HA 0.631 4.981 4.350 -0.000 0.000 0.322 95 T C -0.704 174.015 174.700 0.031 0.000 1.387 95 T CA -0.443 61.678 62.100 0.035 0.000 1.041 95 T CB 1.316 70.193 68.868 0.016 0.000 1.287 95 T HN 1.167 nan 8.240 nan 0.000 0.491 96 G N 1.634 110.454 108.800 0.033 0.000 2.370 96 G HA2 0.659 4.619 3.960 -0.000 0.000 0.317 96 G HA3 0.659 4.619 3.960 -0.000 0.000 0.317 96 G C -0.052 174.858 174.900 0.017 0.000 1.162 96 G CA -0.201 44.914 45.100 0.025 0.000 0.922 96 G HN 0.974 nan 8.290 nan 0.000 0.454 97 A N 2.100 124.908 122.820 -0.021 0.000 2.340 97 A HA 0.577 4.897 4.320 -0.000 0.000 0.268 97 A C 1.057 178.605 177.584 -0.061 0.000 1.100 97 A CA -0.481 51.512 52.037 -0.073 0.000 0.803 97 A CB 0.329 19.260 19.000 -0.114 0.000 1.043 97 A HN 1.240 nan 8.150 nan 0.000 0.488 98 I N -2.162 118.348 120.570 -0.100 0.000 4.154 98 I HA 0.237 4.407 4.170 -0.000 0.000 0.334 98 I C -0.063 176.006 176.117 -0.080 0.000 1.371 98 I CA -0.308 60.956 61.300 -0.061 0.000 1.110 98 I CB 0.191 38.152 38.000 -0.065 0.000 1.085 98 I HN 0.317 nan 8.210 nan 0.000 0.398 99 Q N 2.154 121.856 119.800 -0.163 0.000 2.241 99 Q HA 0.360 4.700 4.340 -0.000 0.000 0.254 99 Q C -1.875 173.992 176.000 -0.221 0.000 0.917 99 Q CA -1.945 53.735 55.803 -0.204 0.000 0.919 99 Q CB 1.759 30.257 28.738 -0.400 0.000 1.237 99 Q HN -0.008 nan 8.270 nan 0.000 0.434 100 P HA -0.156 nan 4.420 nan 0.000 0.218 100 P C 0.684 177.963 177.300 -0.036 0.000 1.149 100 P CA 1.505 64.586 63.100 -0.032 0.000 0.817 100 P CB 0.115 31.838 31.700 0.038 0.000 0.785 101 H N -2.368 116.671 119.070 -0.051 0.000 2.548 101 H HA 0.195 4.751 4.556 0.000 0.000 0.268 101 H C 0.566 175.845 175.328 -0.082 0.000 0.975 101 H CA -0.101 55.922 56.048 -0.042 0.000 1.195 101 H CB -0.956 28.791 29.762 -0.024 0.000 1.397 101 H HN 0.055 nan 8.280 nan 0.000 0.572 102 I N 2.409 122.656 120.570 -0.539 0.000 2.312 102 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 102 I C -0.421 175.602 176.117 -0.157 0.000 1.031 102 I CA -0.248 60.782 61.300 -0.449 0.000 1.293 102 I CB 0.927 38.530 38.000 -0.661 0.000 1.403 102 I HN 0.330 nan 8.210 nan 0.000 0.484 103 N N 4.211 122.900 118.700 -0.018 0.000 2.482 103 N HA 0.403 5.143 4.740 -0.000 0.000 0.279 103 N C -0.805 174.718 175.510 0.022 0.000 1.182 103 N CA -0.833 52.225 53.050 0.012 0.000 0.969 103 N CB 1.414 39.928 38.487 0.046 0.000 1.201 103 N HN 0.199 nan 8.380 nan 0.000 0.523 104 V N 1.008 120.934 119.914 0.021 0.000 2.529 104 V HA 0.275 4.395 4.120 -0.000 0.000 0.292 104 V C 1.354 177.475 176.094 0.046 0.000 1.028 104 V CA 1.222 63.539 62.300 0.028 0.000 1.074 104 V CB 0.019 31.857 31.823 0.025 0.000 0.958 104 V HN 1.070 nan 8.190 nan 0.000 0.481 105 G N 3.689 112.522 108.800 0.055 0.000 2.213 105 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.226 105 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.226 105 G C -0.068 174.888 174.900 0.093 0.000 0.992 105 G CA -0.046 45.104 45.100 0.084 0.000 0.632 105 G HN 0.666 nan 8.290 nan 0.000 0.511 106 D N -0.244 120.201 120.400 0.075 0.000 2.360 106 D HA 0.483 5.123 4.640 -0.000 0.000 0.242 106 D C 0.314 176.629 176.300 0.025 0.000 1.184 106 D CA 0.180 54.227 54.000 0.077 0.000 0.930 106 D CB 1.937 42.841 40.800 0.174 0.000 1.161 106 D HN 0.433 nan 8.370 nan 0.000 0.447 107 V N 1.813 121.718 119.914 -0.015 0.000 2.495 107 V HA 0.458 4.578 4.120 -0.000 0.000 0.298 107 V C -1.092 175.003 176.094 0.003 0.000 1.031 107 V CA -0.605 61.660 62.300 -0.058 0.000 0.871 107 V CB 1.072 32.786 31.823 -0.181 0.000 0.988 107 V HN 0.332 nan 8.190 nan 0.000 0.432 108 L N 6.989 128.216 121.223 0.007 0.000 2.325 108 L HA 0.628 4.968 4.340 -0.000 0.000 0.281 108 L C -0.668 176.202 176.870 0.001 0.000 1.004 108 L CA -0.824 54.033 54.840 0.028 0.000 0.823 108 L CB 1.903 43.975 42.059 0.022 0.000 1.236 108 L HN 0.339 nan 8.230 nan 0.000 0.415 109 V N 1.855 121.771 119.914 0.004 0.000 2.394 109 V HA 0.311 4.431 4.120 -0.000 0.000 0.282 109 V C 0.319 176.414 176.094 0.002 0.000 1.031 109 V CA -0.353 61.943 62.300 -0.006 0.000 0.881 109 V CB 1.700 33.513 31.823 -0.017 0.000 0.982 109 V HN 0.726 nan 8.190 nan 0.000 0.451 110 T N 3.638 118.190 114.554 -0.003 0.000 2.743 110 T HA 0.201 4.551 4.350 -0.000 0.000 0.293 110 T C 1.341 176.043 174.700 0.004 0.000 0.945 110 T CA 0.127 62.224 62.100 -0.004 0.000 1.030 110 T CB 1.207 70.067 68.868 -0.012 0.000 0.912 110 T HN 0.968 nan 8.240 nan 0.000 0.483 111 T N 1.167 115.727 114.554 0.009 0.000 2.809 111 T HA 0.400 4.750 4.350 -0.000 0.000 0.260 111 T C 0.795 175.504 174.700 0.015 0.000 1.039 111 T CA 0.342 62.456 62.100 0.022 0.000 1.141 111 T CB 0.111 68.997 68.868 0.030 0.000 0.869 111 T HN 0.738 nan 8.240 nan 0.000 0.437 112 A N -0.057 122.761 122.820 -0.002 0.000 2.610 112 A HA 0.685 5.005 4.320 -0.000 0.000 0.291 112 A C -0.968 176.596 177.584 -0.033 0.000 1.086 112 A CA -0.828 51.203 52.037 -0.011 0.000 0.677 112 A CB 1.461 20.453 19.000 -0.014 0.000 1.278 112 A HN 0.210 nan 8.150 nan 0.000 0.414 113 S N -0.188 115.490 115.700 -0.036 0.000 2.503 113 S HA 0.573 5.043 4.470 -0.000 0.000 0.301 113 S C -0.300 174.245 174.600 -0.092 0.000 1.087 113 S CA -0.523 57.637 58.200 -0.068 0.000 1.042 113 S CB 1.629 64.800 63.200 -0.048 0.000 1.043 113 S HN 0.828 nan 8.310 nan 0.000 0.489 114 V N 3.527 123.333 119.914 -0.179 0.000 2.521 114 V HA 0.164 4.284 4.120 -0.000 0.000 0.286 114 V C 0.650 176.653 176.094 -0.150 0.000 1.034 114 V CA 0.086 62.238 62.300 -0.248 0.000 1.045 114 V CB -0.084 31.380 31.823 -0.598 0.000 0.974 114 V HN 0.695 nan 8.190 nan 0.000 0.480 115 R N 5.252 125.719 120.500 -0.055 0.000 2.891 115 R HA 0.324 4.664 4.340 -0.000 0.000 0.248 115 R C 0.024 176.368 176.300 0.074 0.000 1.439 115 R CA -0.126 55.988 56.100 0.022 0.000 1.288 115 R CB 0.040 30.378 30.300 0.064 0.000 1.212 115 R HN 0.672 nan 8.270 nan 0.000 0.605 116 L N 2.193 123.466 121.223 0.083 0.000 2.912 116 L HA 0.159 4.499 4.340 -0.000 0.000 0.240 116 L C 0.188 177.158 176.870 0.166 0.000 1.262 116 L CA -0.282 54.683 54.840 0.209 0.000 1.058 116 L CB -0.694 41.540 42.059 0.292 0.000 1.383 116 L HN 0.489 nan 8.230 nan 0.000 0.512 117 D N -1.355 119.113 120.400 0.115 0.000 2.497 117 D HA 0.322 4.962 4.640 -0.000 0.000 0.243 117 D C 0.690 177.042 176.300 0.086 0.000 1.039 117 D CA -0.409 53.640 54.000 0.082 0.000 1.052 117 D CB 1.955 42.786 40.800 0.051 0.000 1.344 117 D HN -0.067 nan 8.370 nan 0.000 0.553 118 G N -1.058 107.774 108.800 0.054 0.000 2.724 118 G HA2 0.236 4.196 3.960 -0.000 0.000 0.205 118 G HA3 0.236 4.196 3.960 -0.000 0.000 0.205 118 G C 1.265 176.163 174.900 -0.003 0.000 1.112 118 G CA 0.595 45.729 45.100 0.056 0.000 0.793 118 G HN 0.614 nan 8.290 nan 0.000 0.526 119 A N 1.768 124.541 122.820 -0.079 0.000 1.930 119 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 119 A C 2.685 180.350 177.584 0.136 0.000 1.175 119 A CA 2.354 54.301 52.037 -0.150 0.000 0.627 119 A CB -0.697 18.274 19.000 -0.047 0.000 0.815 119 A HN 0.710 nan 8.150 nan 0.000 0.443 120 S N 0.392 116.192 115.700 0.166 0.000 2.383 120 S HA -0.153 4.317 4.470 -0.000 0.000 0.229 120 S C 1.767 176.522 174.600 0.258 0.000 1.030 120 S CA 1.565 59.903 58.200 0.229 0.000 1.002 120 S CB -0.826 62.455 63.200 0.134 0.000 0.829 120 S HN 0.458 nan 8.310 nan 0.000 0.467 121 L N 0.822 122.178 121.223 0.221 0.000 2.265 121 L HA -0.041 4.299 4.340 -0.000 0.000 0.215 121 L C 2.419 179.387 176.870 0.163 0.000 1.117 121 L CA 1.242 56.197 54.840 0.191 0.000 0.782 121 L CB -0.784 41.384 42.059 0.181 0.000 0.914 121 L HN 0.504 nan 8.230 nan 0.000 0.441 122 H N -1.720 117.307 119.070 -0.072 0.000 2.556 122 H HA 0.005 4.561 4.556 -0.000 0.000 0.268 122 H C 1.281 176.268 175.328 -0.569 0.000 0.996 122 H CA 0.594 56.452 56.048 -0.316 0.000 1.157 122 H CB 0.359 29.868 29.762 -0.423 0.000 1.355 122 H HN 0.361 nan 8.280 nan 0.000 0.597 123 F N -0.355 119.620 119.950 0.041 0.000 2.640 123 F HA 0.424 4.951 4.527 -0.000 0.000 0.285 123 F C 0.866 176.582 175.800 -0.140 0.000 1.031 123 F CA -0.034 57.933 58.000 -0.056 0.000 1.240 123 F CB 0.981 39.934 39.000 -0.079 0.000 1.011 123 F HN -0.047 nan 8.300 nan 0.000 0.656 124 A N 0.528 123.374 122.820 0.044 0.000 2.547 124 A HA 0.637 4.957 4.320 -0.000 0.000 0.297 124 A C -2.786 174.819 177.584 0.034 0.000 1.056 124 A CA -1.497 50.489 52.037 -0.085 0.000 0.688 124 A CB 0.719 19.473 19.000 -0.411 0.000 1.282 124 A HN -0.175 nan 8.150 nan 0.000 0.400 125 P HA 0.089 nan 4.420 nan 0.000 0.270 125 P C 0.879 178.261 177.300 0.137 0.000 1.223 125 P CA -0.289 62.862 63.100 0.085 0.000 0.785 125 P CB 0.668 32.415 31.700 0.077 0.000 0.923 126 L N 1.724 123.016 121.223 0.115 0.000 2.129 126 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 126 L C 2.333 179.283 176.870 0.133 0.000 1.087 126 L CA 1.885 56.799 54.840 0.122 0.000 0.757 126 L CB -1.262 40.856 42.059 0.099 0.000 0.896 126 L HN 0.464 nan 8.230 nan 0.000 0.434 127 E N -1.051 119.225 120.200 0.127 0.000 2.265 127 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 127 E C 0.845 177.518 176.600 0.122 0.000 0.996 127 E CA 0.261 56.725 56.400 0.106 0.000 0.832 127 E CB -0.819 28.933 29.700 0.088 0.000 0.756 127 E HN 0.405 nan 8.360 nan 0.000 0.491 128 F N 4.420 124.392 119.950 0.037 0.000 2.495 128 F HA 0.169 4.696 4.527 -0.000 0.000 0.365 128 F C -1.960 173.858 175.800 0.030 0.000 1.090 128 F CA -2.551 55.470 58.000 0.035 0.000 1.235 128 F CB 0.606 39.632 39.000 0.044 0.000 1.119 128 F HN -0.146 nan 8.300 nan 0.000 0.562 129 P HA 0.133 nan 4.420 nan 0.000 0.276 129 P C -1.168 176.159 177.300 0.044 0.000 1.235 129 P CA -0.349 62.678 63.100 -0.123 0.000 0.772 129 P CB 1.123 32.681 31.700 -0.235 0.000 0.871 130 A N 4.112 126.984 122.820 0.087 0.000 3.026 130 A HA 0.254 4.574 4.320 -0.000 0.000 0.272 130 A C 0.238 177.850 177.584 0.048 0.000 1.782 130 A CA -0.284 51.812 52.037 0.099 0.000 1.451 130 A CB -0.930 18.108 19.000 0.062 0.000 1.081 130 A HN 0.470 nan 8.150 nan 0.000 0.611 131 V N 1.976 121.921 119.914 0.052 0.000 2.483 131 V HA 0.693 4.813 4.120 -0.000 0.000 0.295 131 V C 0.620 176.744 176.094 0.050 0.000 1.035 131 V CA -0.254 62.062 62.300 0.027 0.000 0.896 131 V CB 1.380 33.196 31.823 -0.011 0.000 0.986 131 V HN 0.922 nan 8.190 nan 0.000 0.447 132 A N 4.297 127.143 122.820 0.043 0.000 2.386 132 A HA 0.354 4.674 4.320 -0.000 0.000 0.248 132 A C 0.114 177.743 177.584 0.075 0.000 1.082 132 A CA -0.136 51.931 52.037 0.050 0.000 0.789 132 A CB 0.086 19.107 19.000 0.036 0.000 1.025 132 A HN 1.035 nan 8.150 nan 0.000 0.490 133 D N 0.312 120.759 120.400 0.077 0.000 2.425 133 D HA 0.089 4.729 4.640 -0.000 0.000 0.247 133 D C 0.726 177.095 176.300 0.114 0.000 1.147 133 D CA 0.100 54.160 54.000 0.101 0.000 0.879 133 D CB 0.130 40.980 40.800 0.084 0.000 1.179 133 D HN 0.421 nan 8.370 nan 0.000 0.456 134 F N 3.088 123.046 119.950 0.013 0.000 2.134 134 F HA -0.117 4.410 4.527 0.000 0.000 0.299 134 F C 1.786 177.590 175.800 0.007 0.000 1.097 134 F CA 1.340 59.344 58.000 0.007 0.000 1.264 134 F CB 0.140 39.142 39.000 0.004 0.000 1.001 134 F HN 0.521 nan 8.300 nan 0.000 0.479 135 E N -0.484 119.650 120.200 -0.109 0.000 2.106 135 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 135 E C 2.326 178.822 176.600 -0.172 0.000 0.984 135 E CA 1.366 57.646 56.400 -0.199 0.000 0.806 135 E CB -0.418 29.264 29.700 -0.030 0.000 0.750 135 E HN 0.462 nan 8.360 nan 0.000 0.458 136 C N 0.363 119.611 119.300 -0.086 0.000 2.446 136 C HA -0.082 4.378 4.460 -0.000 0.000 0.277 136 C C 2.865 177.803 174.990 -0.087 0.000 1.275 136 C CA 1.009 59.991 59.018 -0.060 0.000 1.727 136 C CB -0.838 26.898 27.740 -0.005 0.000 2.010 136 C HN 0.499 nan 8.230 nan 0.000 0.486 137 T N 0.550 115.042 114.554 -0.104 0.000 2.746 137 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 137 T C 1.813 176.410 174.700 -0.171 0.000 1.039 137 T CA 2.163 64.200 62.100 -0.105 0.000 1.142 137 T CB -0.533 68.299 68.868 -0.059 0.000 0.866 137 T HN 0.578 nan 8.240 nan 0.000 0.444 138 T N 2.012 116.373 114.554 -0.321 0.000 2.684 138 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 138 T C 2.383 176.971 174.700 -0.186 0.000 1.036 138 T CA 1.269 63.172 62.100 -0.329 0.000 1.148 138 T CB -0.571 67.968 68.868 -0.548 0.000 0.863 138 T HN 0.444 nan 8.240 nan 0.000 0.436 139 A N 0.944 123.669 122.820 -0.158 0.000 1.902 139 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 139 A C 2.296 179.834 177.584 -0.076 0.000 1.181 139 A CA 1.208 53.185 52.037 -0.100 0.000 0.623 139 A CB -0.779 18.172 19.000 -0.081 0.000 0.818 139 A HN 0.476 nan 8.150 nan 0.000 0.443 140 L N -0.722 120.456 121.223 -0.075 0.000 2.056 140 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 140 L C 2.495 179.328 176.870 -0.061 0.000 1.078 140 L CA 0.913 55.718 54.840 -0.058 0.000 0.749 140 L CB -0.469 41.560 42.059 -0.048 0.000 0.901 140 L HN 0.231 nan 8.230 nan 0.000 0.433 141 V N -0.407 119.466 119.914 -0.068 0.000 2.427 141 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 141 V C 2.371 178.430 176.094 -0.058 0.000 1.051 141 V CA 1.665 63.928 62.300 -0.062 0.000 1.048 141 V CB -0.418 31.369 31.823 -0.060 0.000 0.666 141 V HN 0.434 nan 8.190 nan 0.000 0.456 142 E N 0.025 120.187 120.200 -0.063 0.000 2.106 142 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 142 E C 2.332 178.908 176.600 -0.040 0.000 0.984 142 E CA 1.182 57.551 56.400 -0.051 0.000 0.806 142 E CB -0.223 29.443 29.700 -0.057 0.000 0.750 142 E HN 0.596 nan 8.360 nan 0.000 0.458 143 A N 1.320 124.115 122.820 -0.043 0.000 1.930 143 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 143 A C 2.353 179.919 177.584 -0.031 0.000 1.175 143 A CA 1.504 53.522 52.037 -0.033 0.000 0.627 143 A CB -0.467 18.513 19.000 -0.033 0.000 0.815 143 A HN 0.290 nan 8.150 nan 0.000 0.443 144 A N -0.101 122.691 122.820 -0.047 0.000 1.933 144 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 144 A C 2.107 179.668 177.584 -0.037 0.000 1.175 144 A CA 1.758 53.760 52.037 -0.060 0.000 0.628 144 A CB -0.383 18.567 19.000 -0.083 0.000 0.814 144 A HN 0.530 nan 8.150 nan 0.000 0.444 145 K N -0.571 119.809 120.400 -0.033 0.000 2.155 145 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 145 K C 2.403 178.997 176.600 -0.009 0.000 1.052 145 K CA 1.143 57.416 56.287 -0.022 0.000 0.948 145 K CB -0.171 32.314 32.500 -0.025 0.000 0.728 145 K HN 0.447 nan 8.250 nan 0.000 0.448 146 S N 1.695 117.389 115.700 -0.009 0.000 2.348 146 S HA -0.123 4.347 4.470 -0.000 0.000 0.221 146 S C 1.961 176.567 174.600 0.009 0.000 1.033 146 S CA 1.384 59.583 58.200 -0.003 0.000 1.010 146 S CB -0.122 63.074 63.200 -0.007 0.000 0.891 146 S HN 0.402 nan 8.310 nan 0.000 0.442 147 I N -1.068 119.515 120.570 0.022 0.000 3.419 147 I HA 0.423 4.593 4.170 -0.000 0.000 0.286 147 I C 0.731 176.891 176.117 0.073 0.000 1.268 147 I CA 0.546 61.874 61.300 0.046 0.000 1.414 147 I CB -0.329 37.711 38.000 0.066 0.000 1.074 147 I HN 0.351 nan 8.210 nan 0.000 0.457 148 G N 1.184 110.021 108.800 0.062 0.000 3.439 148 G HA2 0.323 4.283 3.960 -0.000 0.000 0.684 148 G HA3 0.323 4.283 3.960 -0.000 0.000 0.684 148 G C -0.548 174.435 174.900 0.138 0.000 1.005 148 G CA -0.336 44.804 45.100 0.067 0.000 0.837 148 G HN 1.192 nan 8.290 nan 0.000 0.470 149 A N 1.807 124.667 122.820 0.066 0.000 2.612 149 A HA 0.932 5.252 4.320 -0.000 0.000 0.293 149 A C 0.017 177.589 177.584 -0.019 0.000 1.075 149 A CA 0.105 52.176 52.037 0.056 0.000 0.680 149 A CB 1.194 20.093 19.000 -0.168 0.000 1.279 149 A HN 1.602 nan 8.150 nan 0.000 0.411 150 T N 2.680 117.223 114.554 -0.019 0.000 2.738 150 T HA 0.493 4.843 4.350 -0.000 0.000 0.294 150 T C -0.092 174.494 174.700 -0.190 0.000 0.914 150 T CA 0.463 62.510 62.100 -0.087 0.000 1.052 150 T CB -0.200 68.659 68.868 -0.014 0.000 0.897 150 T HN 0.599 nan 8.240 nan 0.000 0.522 151 T N 4.619 119.003 114.554 -0.284 0.000 2.823 151 T HA 0.413 4.763 4.350 -0.000 0.000 0.279 151 T C -0.455 173.971 174.700 -0.457 0.000 0.998 151 T CA -0.811 61.130 62.100 -0.265 0.000 0.994 151 T CB 0.887 69.669 68.868 -0.144 0.000 0.960 151 T HN 0.529 nan 8.240 nan 0.000 0.448 152 H N 0.999 120.068 119.070 -0.001 0.000 2.589 152 H HA 0.526 5.082 4.556 -0.000 0.000 0.351 152 H C -0.940 174.391 175.328 0.005 0.000 1.074 152 H CA -0.606 55.454 56.048 0.020 0.000 1.203 152 H CB 1.790 31.574 29.762 0.036 0.000 1.558 152 H HN 0.300 nan 8.280 nan 0.000 0.522 153 V N 1.873 121.855 119.914 0.113 0.000 2.459 153 V HA 0.769 4.889 4.120 -0.000 0.000 0.295 153 V C 0.626 176.759 176.094 0.064 0.000 1.029 153 V CA -0.270 62.067 62.300 0.063 0.000 0.874 153 V CB 1.235 33.079 31.823 0.035 0.000 0.985 153 V HN 1.100 nan 8.190 nan 0.000 0.438 154 G N 2.894 111.718 108.800 0.040 0.000 2.452 154 G HA2 0.387 4.347 3.960 -0.000 0.000 0.224 154 G HA3 0.387 4.347 3.960 -0.000 0.000 0.224 154 G C -1.438 173.462 174.900 -0.001 0.000 1.208 154 G CA -0.342 44.774 45.100 0.026 0.000 0.946 154 G HN 0.582 nan 8.290 nan 0.000 0.481 155 V N 0.981 120.884 119.914 -0.018 0.000 2.481 155 V HA 0.652 4.772 4.120 -0.000 0.000 0.286 155 V C 0.168 176.207 176.094 -0.091 0.000 1.042 155 V CA -0.184 62.086 62.300 -0.051 0.000 0.928 155 V CB 1.323 33.115 31.823 -0.052 0.000 0.986 155 V HN 0.739 nan 8.190 nan 0.000 0.462 156 T N 3.755 118.243 114.554 -0.110 0.000 2.829 156 T HA 0.622 4.972 4.350 -0.000 0.000 0.280 156 T C 0.041 174.612 174.700 -0.214 0.000 0.999 156 T CA -0.267 61.746 62.100 -0.144 0.000 0.983 156 T CB 1.573 70.389 68.868 -0.087 0.000 0.968 156 T HN 0.908 nan 8.240 nan 0.000 0.446 157 A N 2.543 125.173 122.820 -0.316 0.000 2.302 157 A HA 0.566 4.886 4.320 -0.000 0.000 0.295 157 A C 0.472 177.989 177.584 -0.111 0.000 1.235 157 A CA -0.385 51.427 52.037 -0.375 0.000 0.876 157 A CB 0.216 18.806 19.000 -0.682 0.000 1.133 157 A HN 0.633 nan 8.150 nan 0.000 0.533 158 S N 2.325 117.977 115.700 -0.079 0.000 2.461 158 S HA 0.492 4.962 4.470 -0.000 0.000 0.322 158 S C 0.009 174.628 174.600 0.032 0.000 1.063 158 S CA -0.333 57.865 58.200 -0.002 0.000 1.120 158 S CB 0.286 63.477 63.200 -0.015 0.000 0.968 158 S HN 0.925 nan 8.310 nan 0.000 0.467 159 S N 3.126 118.856 115.700 0.049 0.000 2.565 159 S HA 0.356 4.826 4.470 -0.000 0.000 0.290 159 S C 0.515 175.112 174.600 -0.005 0.000 1.150 159 S CA -0.577 57.637 58.200 0.023 0.000 1.058 159 S CB 1.211 64.380 63.200 -0.053 0.000 1.032 159 S HN 0.720 nan 8.310 nan 0.000 0.510 160 D N 1.561 121.957 120.400 -0.007 0.000 2.363 160 D HA 0.122 4.762 4.640 -0.000 0.000 0.220 160 D C 0.666 176.950 176.300 -0.028 0.000 0.994 160 D CA 0.786 54.782 54.000 -0.007 0.000 0.890 160 D CB 0.226 41.035 40.800 0.015 0.000 0.906 160 D HN 0.706 nan 8.370 nan 0.000 0.530 161 T N -4.072 110.434 114.554 -0.080 0.000 2.906 161 T HA 0.283 4.633 4.350 -0.000 0.000 0.295 161 T C 0.472 175.124 174.700 -0.081 0.000 1.075 161 T CA -0.866 61.202 62.100 -0.053 0.000 1.005 161 T CB 1.174 69.992 68.868 -0.084 0.000 1.136 161 T HN -0.128 nan 8.240 nan 0.000 0.498 162 F N -0.012 119.831 119.950 -0.179 0.000 2.335 162 F HA 0.209 4.737 4.527 0.000 0.000 0.296 162 F C 1.095 176.603 175.800 -0.487 0.000 1.091 162 F CA 0.695 58.483 58.000 -0.354 0.000 1.399 162 F CB -0.053 38.688 39.000 -0.432 0.000 1.067 162 F HN 0.688 nan 8.300 nan 0.000 0.520 163 Y N 0.594 120.864 120.300 -0.050 0.000 2.296 163 Y HA 0.134 4.684 4.550 -0.000 0.000 0.271 163 Y C -0.462 175.278 175.900 -0.267 0.000 1.102 163 Y CA 0.533 58.561 58.100 -0.120 0.000 1.147 163 Y CB -1.916 36.548 38.460 0.006 0.000 1.070 163 Y HN -0.191 nan 8.280 nan 0.000 0.495 164 P HA -0.059 nan 4.420 nan 0.000 0.217 164 P C 1.505 178.559 177.300 -0.410 0.000 1.151 164 P CA 2.089 65.051 63.100 -0.229 0.000 0.828 164 P CB -0.194 31.413 31.700 -0.155 0.000 0.788 165 G N -0.043 108.411 108.800 -0.577 0.000 2.509 165 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 165 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 165 G C 1.342 175.925 174.900 -0.528 0.000 1.124 165 G CA 0.300 44.874 45.100 -0.877 0.000 0.776 165 G HN 0.373 nan 8.290 nan 0.000 0.547 166 Q N -0.631 118.797 119.800 -0.620 0.000 2.179 166 Q HA 0.206 4.546 4.340 -0.000 0.000 0.213 166 Q C -0.085 175.606 176.000 -0.515 0.000 0.833 166 Q CA -0.297 54.901 55.803 -1.007 0.000 0.990 166 Q CB 0.580 28.577 28.738 -1.235 0.000 1.132 166 Q HN 0.507 nan 8.270 nan 0.000 0.493 167 E N 1.524 121.542 120.200 -0.303 0.000 2.297 167 E HA -0.220 4.130 4.350 -0.000 0.000 0.228 167 E C -0.846 175.600 176.600 -0.256 0.000 1.213 167 E CA 0.240 56.498 56.400 -0.236 0.000 0.712 167 E CB -0.437 29.274 29.700 0.019 0.000 1.202 167 E HN 0.335 nan 8.360 nan 0.000 0.376 168 R N 0.108 120.440 120.500 -0.280 0.000 2.254 168 R HA 0.213 4.553 4.340 -0.000 0.000 0.318 168 R C 0.357 176.561 176.300 -0.159 0.000 1.031 168 R CA -0.124 55.910 56.100 -0.110 0.000 0.905 168 R CB 0.496 30.788 30.300 -0.013 0.000 1.050 168 R HN 0.193 nan 8.270 nan 0.000 0.456 169 Y N -0.429 119.910 120.300 0.064 0.000 2.458 169 Y HA 0.029 4.579 4.550 -0.000 0.000 0.254 169 Y C 0.776 176.709 175.900 0.054 0.000 1.120 169 Y CA -0.096 58.035 58.100 0.052 0.000 1.282 169 Y CB 0.513 38.992 38.460 0.033 0.000 1.109 169 Y HN 0.494 nan 8.280 nan 0.000 0.526 170 D N 1.654 122.175 120.400 0.203 0.000 2.671 170 D HA 0.072 4.712 4.640 -0.000 0.000 0.228 170 D C 0.057 176.427 176.300 0.117 0.000 1.102 170 D CA 0.270 54.359 54.000 0.148 0.000 1.044 170 D CB -0.258 40.628 40.800 0.145 0.000 1.113 170 D HN 0.267 nan 8.370 nan 0.000 0.480 171 T N -2.368 112.227 114.554 0.068 0.000 2.831 171 T HA 0.174 4.524 4.350 -0.000 0.000 0.287 171 T C 1.013 175.727 174.700 0.023 0.000 1.070 171 T CA -0.834 61.262 62.100 -0.006 0.000 1.010 171 T CB 0.506 69.346 68.868 -0.046 0.000 1.264 171 T HN 0.134 nan 8.240 nan 0.000 0.532 172 Y N 1.319 121.559 120.300 -0.100 0.000 2.128 172 Y HA -0.135 4.415 4.550 0.000 0.000 0.284 172 Y C 2.764 178.645 175.900 -0.032 0.000 1.154 172 Y CA 2.610 60.671 58.100 -0.065 0.000 1.149 172 Y CB -0.275 38.135 38.460 -0.083 0.000 0.976 172 Y HN 0.740 nan 8.280 nan 0.000 0.505 173 S N -1.037 114.596 115.700 -0.112 0.000 2.425 173 S HA 0.142 4.612 4.470 -0.000 0.000 0.225 173 S C 1.846 176.394 174.600 -0.086 0.000 1.024 173 S CA 0.627 58.727 58.200 -0.166 0.000 0.951 173 S CB -0.465 62.724 63.200 -0.018 0.000 0.796 173 S HN 0.984 nan 8.310 nan 0.000 0.498 174 G N 2.026 110.818 108.800 -0.013 0.000 2.155 174 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.257 174 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.257 174 G C 0.012 175.003 174.900 0.151 0.000 0.983 174 G CA 0.452 45.593 45.100 0.069 0.000 0.676 174 G HN 1.031 nan 8.290 nan 0.000 0.528 175 R N -1.451 119.103 120.500 0.089 0.000 2.803 175 R HA 0.828 5.168 4.340 -0.000 0.000 0.276 175 R C -1.068 175.248 176.300 0.026 0.000 0.978 175 R CA -1.034 55.136 56.100 0.117 0.000 0.939 175 R CB 2.254 32.599 30.300 0.076 0.000 1.179 175 R HN 0.254 nan 8.270 nan 0.000 0.472 176 V N 2.681 122.626 119.914 0.052 0.000 2.531 176 V HA 0.242 4.362 4.120 -0.000 0.000 0.301 176 V C 0.003 176.159 176.094 0.103 0.000 1.034 176 V CA -1.072 61.218 62.300 -0.017 0.000 0.865 176 V CB 1.788 33.488 31.823 -0.204 0.000 0.995 176 V HN 0.702 nan 8.190 nan 0.000 0.424 177 V N 5.931 125.923 119.914 0.130 0.000 2.928 177 V HA -0.007 4.113 4.120 -0.000 0.000 0.307 177 V C 1.905 178.113 176.094 0.191 0.000 1.105 177 V CA 0.891 63.293 62.300 0.169 0.000 1.223 177 V CB 0.786 32.734 31.823 0.209 0.000 0.930 177 V HN 0.985 nan 8.190 nan 0.000 0.499 178 R N 3.207 123.791 120.500 0.141 0.000 2.113 178 R HA -0.265 4.075 4.340 -0.000 0.000 0.244 178 R C 1.992 178.340 176.300 0.079 0.000 1.142 178 R CA 2.739 58.900 56.100 0.100 0.000 0.953 178 R CB -0.553 29.791 30.300 0.074 0.000 0.860 178 R HN 0.997 nan 8.270 nan 0.000 0.438 179 H N -1.196 117.869 119.070 -0.009 0.000 2.422 179 H HA -0.140 4.416 4.556 -0.000 0.000 0.298 179 H C 1.008 176.139 175.328 -0.328 0.000 1.098 179 H CA 2.278 58.217 56.048 -0.182 0.000 1.315 179 H CB -0.029 29.585 29.762 -0.247 0.000 1.382 179 H HN 0.262 nan 8.280 nan 0.000 0.523 180 F N -0.387 119.610 119.950 0.079 0.000 2.704 180 F HA 0.233 4.760 4.527 0.000 0.000 0.304 180 F C 0.868 176.671 175.800 0.004 0.000 1.094 180 F CA -0.297 57.727 58.000 0.039 0.000 1.275 180 F CB 0.395 39.453 39.000 0.096 0.000 1.073 180 F HN -0.156 nan 8.300 nan 0.000 0.586 181 K N 0.705 121.193 120.400 0.147 0.000 2.412 181 K HA 0.298 4.618 4.320 -0.000 0.000 0.284 181 K C 1.124 177.754 176.600 0.050 0.000 1.046 181 K CA 0.913 57.285 56.287 0.141 0.000 0.999 181 K CB 0.136 32.718 32.500 0.136 0.000 0.941 181 K HN 0.370 nan 8.250 nan 0.000 0.474 182 G N 2.344 111.190 108.800 0.076 0.000 2.159 182 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.256 182 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.256 182 G C 0.771 175.605 174.900 -0.109 0.000 0.977 182 G CA 0.790 45.884 45.100 -0.009 0.000 0.652 182 G HN 0.734 nan 8.290 nan 0.000 0.531 183 S N -0.670 114.971 115.700 -0.098 0.000 2.387 183 S HA 0.066 4.536 4.470 -0.000 0.000 0.226 183 S C 2.258 176.639 174.600 -0.366 0.000 1.026 183 S CA 1.585 59.591 58.200 -0.323 0.000 0.972 183 S CB -0.270 62.902 63.200 -0.047 0.000 0.814 183 S HN 0.602 nan 8.310 nan 0.000 0.477 184 M N 1.561 121.197 119.600 0.061 0.000 2.117 184 M HA -0.119 4.361 4.480 -0.000 0.000 0.262 184 M C 2.419 178.755 176.300 0.061 0.000 1.065 184 M CA 2.053 57.490 55.300 0.228 0.000 1.114 184 M CB -0.283 32.505 32.600 0.314 0.000 1.361 184 M HN 0.518 nan 8.290 nan 0.000 0.408 185 E N -0.138 120.057 120.200 -0.008 0.000 2.118 185 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 185 E C 1.829 178.376 176.600 -0.090 0.000 0.992 185 E CA 1.271 57.651 56.400 -0.032 0.000 0.804 185 E CB 0.024 29.703 29.700 -0.035 0.000 0.741 185 E HN 0.510 nan 8.360 nan 0.000 0.458 186 E N -0.236 119.823 120.200 -0.235 0.000 2.047 186 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 186 E C 1.838 178.332 176.600 -0.177 0.000 0.987 186 E CA 1.103 57.313 56.400 -0.316 0.000 0.799 186 E CB -0.287 29.057 29.700 -0.594 0.000 0.752 186 E HN 0.498 nan 8.360 nan 0.000 0.449 187 W N 1.432 122.724 121.300 -0.014 0.000 2.363 187 W HA -0.151 4.509 4.660 -0.000 0.000 0.296 187 W C 2.551 179.032 176.519 -0.063 0.000 1.212 187 W CA 0.165 57.479 57.345 -0.052 0.000 1.260 187 W CB -0.263 29.133 29.460 -0.106 0.000 1.131 187 W HN 0.145 nan 8.180 nan 0.000 0.530 188 Q N 0.495 120.381 119.800 0.144 0.000 2.061 188 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 188 Q C 2.519 178.554 176.000 0.058 0.000 0.984 188 Q CA 1.907 57.752 55.803 0.070 0.000 0.846 188 Q CB -0.640 28.125 28.738 0.044 0.000 0.902 188 Q HN 0.334 nan 8.270 nan 0.000 0.421 189 A N 0.406 123.249 122.820 0.039 0.000 2.019 189 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 189 A C 1.853 179.463 177.584 0.044 0.000 1.164 189 A CA 1.219 53.271 52.037 0.026 0.000 0.644 189 A CB -0.349 18.648 19.000 -0.004 0.000 0.805 189 A HN 0.317 nan 8.150 nan 0.000 0.449 190 M N -1.284 118.364 119.600 0.080 0.000 2.561 190 M HA 0.165 4.645 4.480 -0.000 0.000 0.238 190 M C 1.286 177.636 176.300 0.083 0.000 1.131 190 M CA 0.756 56.115 55.300 0.099 0.000 1.046 190 M CB 0.238 32.945 32.600 0.178 0.000 1.532 190 M HN 0.612 nan 8.290 nan 0.000 0.497 191 G N 0.678 109.521 108.800 0.073 0.000 2.143 191 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.249 191 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.249 191 G C 0.048 174.972 174.900 0.039 0.000 0.981 191 G CA -0.198 44.938 45.100 0.060 0.000 0.665 191 G HN 0.310 nan 8.290 nan 0.000 0.528 192 V N 1.689 121.623 119.914 0.032 0.000 2.585 192 V HA 0.199 4.319 4.120 -0.000 0.000 0.296 192 V C 1.870 177.913 176.094 -0.084 0.000 1.035 192 V CA 1.049 63.323 62.300 -0.042 0.000 1.084 192 V CB 1.207 32.984 31.823 -0.077 0.000 0.953 192 V HN 0.404 nan 8.190 nan 0.000 0.483 193 M N 3.501 123.035 119.600 -0.110 0.000 2.248 193 M HA 0.097 4.577 4.480 -0.000 0.000 0.265 193 M C 0.674 176.869 176.300 -0.176 0.000 1.079 193 M CA 1.345 56.563 55.300 -0.136 0.000 1.150 193 M CB -0.079 32.460 32.600 -0.102 0.000 1.366 193 M HN 0.985 nan 8.290 nan 0.000 0.433 194 N N -2.245 116.330 118.700 -0.209 0.000 3.046 194 N HA 0.284 5.024 4.740 -0.000 0.000 0.243 194 N C -1.828 173.522 175.510 -0.266 0.000 1.452 194 N CA -0.916 52.018 53.050 -0.194 0.000 0.882 194 N CB 1.089 39.517 38.487 -0.097 0.000 1.425 194 N HN -0.036 nan 8.380 nan 0.000 0.517 195 Y N -0.475 119.775 120.300 -0.083 0.000 2.352 195 Y HA 0.464 5.014 4.550 -0.000 0.000 0.339 195 Y C -0.224 175.623 175.900 -0.088 0.000 0.992 195 Y CA -0.357 57.681 58.100 -0.103 0.000 1.100 195 Y CB 1.766 40.146 38.460 -0.133 0.000 1.192 195 Y HN 0.858 nan 8.280 nan 0.000 0.458 196 E N 0.582 120.846 120.200 0.107 0.000 2.391 196 E HA 0.500 4.850 4.350 -0.000 0.000 0.256 196 E C -0.926 175.702 176.600 0.047 0.000 0.975 196 E CA -0.782 55.654 56.400 0.060 0.000 0.881 196 E CB 1.228 30.950 29.700 0.036 0.000 1.728 196 E HN 0.519 nan 8.360 nan 0.000 0.446 197 M N -0.722 118.901 119.600 0.037 0.000 2.268 197 M HA 0.323 4.803 4.480 -0.000 0.000 0.355 197 M C -0.089 176.222 176.300 0.018 0.000 0.938 197 M CA 0.245 55.562 55.300 0.029 0.000 1.025 197 M CB 0.754 33.380 32.600 0.043 0.000 1.773 197 M HN 0.510 nan 8.290 nan 0.000 0.613 198 E N -0.735 119.472 120.200 0.013 0.000 2.536 198 E HA 0.073 4.423 4.350 -0.000 0.000 0.220 198 E C 1.787 178.381 176.600 -0.010 0.000 0.876 198 E CA 0.566 56.968 56.400 0.002 0.000 1.190 198 E CB 0.437 30.141 29.700 0.006 0.000 1.191 198 E HN 0.305 nan 8.360 nan 0.000 0.557 199 S N 0.930 116.626 115.700 -0.007 0.000 2.368 199 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 199 S C 2.255 176.845 174.600 -0.018 0.000 1.030 199 S CA 0.979 59.171 58.200 -0.015 0.000 0.999 199 S CB -0.343 62.849 63.200 -0.013 0.000 0.844 199 S HN 0.225 nan 8.310 nan 0.000 0.459 200 A N 1.783 124.597 122.820 -0.010 0.000 1.908 200 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 200 A C 2.448 180.033 177.584 0.001 0.000 1.181 200 A CA 2.278 54.317 52.037 0.003 0.000 0.627 200 A CB -1.740 17.268 19.000 0.014 0.000 0.818 200 A HN 0.583 nan 8.150 nan 0.000 0.445 201 T N -0.112 114.435 114.554 -0.012 0.000 2.701 201 T HA -0.113 4.237 4.350 -0.000 0.000 0.263 201 T C 1.883 176.501 174.700 -0.136 0.000 1.040 201 T CA 1.474 63.550 62.100 -0.040 0.000 1.147 201 T CB -0.445 68.410 68.868 -0.022 0.000 0.865 201 T HN 0.353 nan 8.240 nan 0.000 0.426 202 L N 1.111 122.260 121.223 -0.123 0.000 1.990 202 L HA -0.056 4.284 4.340 -0.000 0.000 0.213 202 L C 2.231 179.007 176.870 -0.156 0.000 1.072 202 L CA 1.755 56.490 54.840 -0.174 0.000 0.755 202 L CB -0.697 41.295 42.059 -0.111 0.000 0.889 202 L HN 0.250 nan 8.230 nan 0.000 0.432 203 L N -1.331 119.849 121.223 -0.073 0.000 2.046 203 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 203 L C 2.383 179.254 176.870 0.001 0.000 1.077 203 L CA 1.730 56.557 54.840 -0.022 0.000 0.747 203 L CB -1.206 40.860 42.059 0.011 0.000 0.896 203 L HN 0.334 nan 8.230 nan 0.000 0.432 204 T N 0.642 115.194 114.554 -0.003 0.000 2.708 204 T HA -0.224 4.126 4.350 -0.000 0.000 0.266 204 T C 1.853 176.473 174.700 -0.134 0.000 1.037 204 T CA 1.933 64.054 62.100 0.034 0.000 1.146 204 T CB -0.259 68.649 68.868 0.067 0.000 0.865 204 T HN 0.448 nan 8.240 nan 0.000 0.435 205 M N 0.162 119.550 119.600 -0.353 0.000 2.296 205 M HA 0.003 4.483 4.480 -0.000 0.000 0.265 205 M C 2.095 178.141 176.300 -0.423 0.000 1.064 205 M CA 1.434 56.303 55.300 -0.718 0.000 1.109 205 M CB -0.936 30.780 32.600 -1.473 0.000 1.396 205 M HN 0.193 nan 8.290 nan 0.000 0.430 206 C N 1.174 120.316 119.300 -0.263 0.000 2.522 206 C HA 0.251 4.711 4.460 -0.000 0.000 0.280 206 C C 3.246 178.222 174.990 -0.023 0.000 1.303 206 C CA 0.836 59.773 59.018 -0.135 0.000 1.709 206 C CB -0.947 26.739 27.740 -0.089 0.000 2.071 206 C HN 0.755 nan 8.230 nan 0.000 0.492 207 A N 1.152 123.993 122.820 0.036 0.000 2.019 207 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 207 A C 2.111 179.797 177.584 0.169 0.000 1.164 207 A CA 2.072 54.201 52.037 0.153 0.000 0.644 207 A CB -0.584 18.579 19.000 0.271 0.000 0.805 207 A HN 0.702 nan 8.150 nan 0.000 0.449 208 S N -1.885 113.803 115.700 -0.020 0.000 2.605 208 S HA 0.187 4.657 4.470 -0.000 0.000 0.217 208 S C 0.908 175.465 174.600 -0.072 0.000 0.958 208 S CA 0.232 58.322 58.200 -0.184 0.000 0.919 208 S CB 0.109 62.975 63.200 -0.558 0.000 0.780 208 S HN 0.632 nan 8.310 nan 0.000 0.507 209 Q N 0.204 119.988 119.800 -0.027 0.000 2.093 209 Q HA 0.332 4.672 4.340 -0.000 0.000 0.217 209 Q C 0.610 176.626 176.000 0.027 0.000 0.785 209 Q CA 0.079 55.882 55.803 -0.000 0.000 1.038 209 Q CB 1.144 29.872 28.738 -0.017 0.000 1.190 209 Q HN 0.642 nan 8.270 nan 0.000 0.468 210 G N 1.571 110.397 108.800 0.043 0.000 2.176 210 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.252 210 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.252 210 G C -0.217 174.722 174.900 0.067 0.000 1.024 210 G CA 0.190 45.324 45.100 0.057 0.000 0.755 210 G HN 0.225 nan 8.290 nan 0.000 0.507 211 L N -0.637 120.629 121.223 0.072 0.000 2.334 211 L HA 0.670 5.010 4.340 -0.000 0.000 0.273 211 L C 0.892 177.835 176.870 0.120 0.000 1.013 211 L CA -1.163 53.747 54.840 0.117 0.000 0.816 211 L CB 1.506 43.660 42.059 0.159 0.000 1.278 211 L HN 0.055 nan 8.230 nan 0.000 0.431 212 R N 1.731 122.316 120.500 0.141 0.000 2.297 212 R HA 0.759 5.099 4.340 -0.000 0.000 0.308 212 R C -0.718 175.679 176.300 0.161 0.000 1.029 212 R CA -0.494 55.677 56.100 0.118 0.000 0.929 212 R CB 1.489 31.836 30.300 0.078 0.000 1.046 212 R HN 0.706 nan 8.270 nan 0.000 0.461 213 A N 1.573 124.463 122.820 0.116 0.000 2.422 213 A HA 0.748 5.068 4.320 -0.000 0.000 0.302 213 A C -0.652 176.974 177.584 0.069 0.000 1.041 213 A CA -0.670 51.436 52.037 0.114 0.000 0.708 213 A CB 2.092 21.133 19.000 0.067 0.000 1.257 213 A HN 0.763 nan 8.150 nan 0.000 0.414 214 G N 0.210 109.048 108.800 0.064 0.000 2.524 214 G HA2 0.644 4.604 3.960 -0.000 0.000 0.310 214 G HA3 0.644 4.604 3.960 -0.000 0.000 0.310 214 G C -1.114 173.803 174.900 0.028 0.000 1.279 214 G CA -0.553 44.566 45.100 0.032 0.000 0.974 214 G HN 0.920 nan 8.290 nan 0.000 0.484 215 M N 2.454 122.061 119.600 0.012 0.000 2.204 215 M HA 0.687 5.167 4.480 -0.000 0.000 0.293 215 M C -1.717 174.582 176.300 -0.002 0.000 0.994 215 M CA -0.981 54.323 55.300 0.008 0.000 0.925 215 M CB 1.785 34.387 32.600 0.004 0.000 1.577 215 M HN 0.569 nan 8.290 nan 0.000 0.439 216 V N 4.263 124.175 119.914 -0.003 0.000 2.789 216 V HA 1.039 5.159 4.120 -0.000 0.000 0.311 216 V C -1.621 174.467 176.094 -0.010 0.000 1.073 216 V CA 0.041 62.333 62.300 -0.013 0.000 0.921 216 V CB 1.959 33.768 31.823 -0.023 0.000 1.009 216 V HN 1.152 nan 8.190 nan 0.000 0.426 217 A N 3.765 126.577 122.820 -0.014 0.000 2.547 217 A HA 0.861 5.181 4.320 -0.000 0.000 0.297 217 A C -0.296 177.280 177.584 -0.013 0.000 1.056 217 A CA -0.095 51.937 52.037 -0.008 0.000 0.688 217 A CB 1.811 20.811 19.000 -0.000 0.000 1.282 217 A HN 1.542 nan 8.150 nan 0.000 0.400 218 G N 0.301 109.097 108.800 -0.007 0.000 2.322 218 G HA2 0.572 4.532 3.960 -0.000 0.000 0.309 218 G HA3 0.572 4.532 3.960 -0.000 0.000 0.309 218 G C -0.068 174.840 174.900 0.013 0.000 1.121 218 G CA -0.007 45.092 45.100 -0.002 0.000 0.886 218 G HN 1.873 nan 8.290 nan 0.000 0.447 219 V N 4.797 124.720 119.914 0.015 0.000 2.470 219 V HA 0.355 4.475 4.120 -0.000 0.000 0.276 219 V C 0.954 177.062 176.094 0.024 0.000 1.040 219 V CA -0.108 62.201 62.300 0.014 0.000 1.008 219 V CB 0.136 31.959 31.823 -0.001 0.000 0.990 219 V HN 0.703 nan 8.190 nan 0.000 0.477 220 I N 4.589 125.175 120.570 0.026 0.000 4.057 220 I HA 0.531 4.701 4.170 -0.000 0.000 0.334 220 I C 0.088 176.223 176.117 0.030 0.000 1.308 220 I CA 0.085 61.404 61.300 0.031 0.000 1.125 220 I CB 0.696 38.716 38.000 0.034 0.000 1.034 220 I HN 0.413 nan 8.210 nan 0.000 0.401 221 V N 1.753 121.682 119.914 0.025 0.000 2.851 221 V HA 0.386 4.506 4.120 -0.000 0.000 0.307 221 V C -1.328 174.771 176.094 0.008 0.000 1.129 221 V CA -0.601 61.712 62.300 0.022 0.000 0.932 221 V CB 2.373 34.215 31.823 0.031 0.000 1.024 221 V HN 0.334 nan 8.190 nan 0.000 0.426 222 N N 4.213 122.915 118.700 0.004 0.000 2.417 222 N HA 0.332 5.072 4.740 -0.000 0.000 0.274 222 N C 0.761 176.274 175.510 0.005 0.000 0.987 222 N CA -0.623 52.422 53.050 -0.009 0.000 0.912 222 N CB 1.726 40.199 38.487 -0.022 0.000 1.177 222 N HN 0.497 nan 8.380 nan 0.000 0.490 223 R N 0.979 121.487 120.500 0.013 0.000 2.152 223 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 223 R C 1.586 177.904 176.300 0.030 0.000 1.117 223 R CA 1.330 57.449 56.100 0.032 0.000 0.981 223 R CB -0.814 29.526 30.300 0.066 0.000 0.870 223 R HN 0.704 nan 8.270 nan 0.000 0.451 224 T N -2.733 111.831 114.554 0.017 0.000 3.088 224 T HA 0.035 4.385 4.350 -0.000 0.000 0.259 224 T C 1.598 176.307 174.700 0.015 0.000 1.122 224 T CA 0.551 62.661 62.100 0.017 0.000 1.095 224 T CB 0.263 69.136 68.868 0.008 0.000 0.930 224 T HN 0.231 nan 8.240 nan 0.000 0.508 225 Q N 0.054 119.861 119.800 0.012 0.000 2.471 225 Q HA 0.235 4.575 4.340 -0.000 0.000 0.241 225 Q C 0.898 176.909 176.000 0.018 0.000 0.886 225 Q CA 0.101 55.913 55.803 0.013 0.000 0.953 225 Q CB 0.590 29.333 28.738 0.009 0.000 1.108 225 Q HN 0.682 nan 8.270 nan 0.000 0.575 226 Q N -0.829 118.983 119.800 0.021 0.000 2.737 226 Q HA 0.237 4.577 4.340 -0.000 0.000 0.307 226 Q C -0.326 175.693 176.000 0.031 0.000 0.905 226 Q CA -0.260 55.558 55.803 0.026 0.000 0.753 226 Q CB 1.454 30.207 28.738 0.025 0.000 1.463 226 Q HN -0.000 nan 8.270 nan 0.000 0.455 227 E N 0.261 120.484 120.200 0.038 0.000 2.406 227 E HA 0.362 4.712 4.350 -0.000 0.000 0.204 227 E C -0.227 176.407 176.600 0.057 0.000 0.820 227 E CA 0.190 56.617 56.400 0.045 0.000 1.136 227 E CB 0.502 30.236 29.700 0.057 0.000 1.129 227 E HN 0.588 nan 8.360 nan 0.000 0.530 228 I N 4.261 124.863 120.570 0.054 0.000 2.342 228 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 228 I C -1.969 174.174 176.117 0.044 0.000 1.010 228 I CA -2.173 59.160 61.300 0.055 0.000 1.308 228 I CB 1.181 39.211 38.000 0.049 0.000 1.400 228 I HN 0.098 nan 8.210 nan 0.000 0.488 229 P HA 0.093 nan 4.420 nan 0.000 0.274 229 P C -0.977 176.340 177.300 0.028 0.000 1.231 229 P CA -0.458 62.663 63.100 0.036 0.000 0.790 229 P CB 0.626 32.350 31.700 0.040 0.000 0.951 230 N N 0.471 119.185 118.700 0.024 0.000 2.458 230 N HA 0.322 5.062 4.740 -0.000 0.000 0.270 230 N C 0.133 175.652 175.510 0.015 0.000 1.102 230 N CA -0.434 52.627 53.050 0.019 0.000 0.967 230 N CB 0.274 38.771 38.487 0.017 0.000 1.078 230 N HN 0.386 nan 8.380 nan 0.000 0.471 231 A N 3.400 126.227 122.820 0.012 0.000 3.074 231 A HA 0.119 4.439 4.320 -0.000 0.000 0.251 231 A C 0.830 178.417 177.584 0.005 0.000 1.695 231 A CA 0.030 52.071 52.037 0.007 0.000 1.343 231 A CB -0.642 18.361 19.000 0.005 0.000 1.078 231 A HN 0.903 nan 8.150 nan 0.000 0.644 232 E N -1.359 118.845 120.200 0.006 0.000 2.186 232 E HA -0.086 4.264 4.350 -0.000 0.000 0.244 232 E C 1.162 177.766 176.600 0.006 0.000 1.089 232 E CA 1.042 57.444 56.400 0.004 0.000 1.667 232 E CB -0.419 29.283 29.700 0.003 0.000 3.574 232 E HN 0.420 nan 8.360 nan 0.000 1.014 233 T N 2.153 116.713 114.554 0.011 0.000 2.833 233 T HA -0.057 4.293 4.350 -0.000 0.000 0.269 233 T C 1.946 176.659 174.700 0.021 0.000 1.054 233 T CA 1.434 63.544 62.100 0.017 0.000 1.135 233 T CB -0.164 68.716 68.868 0.020 0.000 0.869 233 T HN 0.156 nan 8.240 nan 0.000 0.466 234 M N 1.118 120.729 119.600 0.018 0.000 2.080 234 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 234 M C 3.001 179.309 176.300 0.015 0.000 1.068 234 M CA 2.297 57.607 55.300 0.018 0.000 1.109 234 M CB -0.492 32.116 32.600 0.013 0.000 1.342 234 M HN 0.388 nan 8.290 nan 0.000 0.405 235 K N -0.240 120.165 120.400 0.008 0.000 2.057 235 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 235 K C 1.591 178.196 176.600 0.007 0.000 1.050 235 K CA 1.854 58.142 56.287 0.002 0.000 0.935 235 K CB -1.068 31.430 32.500 -0.004 0.000 0.715 235 K HN 0.399 nan 8.250 nan 0.000 0.439 236 Q N 0.401 120.206 119.800 0.009 0.000 2.079 236 Q HA -0.063 4.277 4.340 -0.000 0.000 0.200 236 Q C 2.263 178.289 176.000 0.043 0.000 0.974 236 Q CA 2.518 58.325 55.803 0.007 0.000 0.840 236 Q CB -0.602 28.132 28.738 -0.006 0.000 0.898 236 Q HN 0.592 nan 8.270 nan 0.000 0.430 237 T N 0.509 115.098 114.554 0.060 0.000 2.777 237 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 237 T C 1.484 176.237 174.700 0.087 0.000 1.040 237 T CA 1.361 63.519 62.100 0.097 0.000 1.141 237 T CB -0.245 68.663 68.868 0.066 0.000 0.868 237 T HN 0.484 nan 8.240 nan 0.000 0.444 238 E N 0.761 120.991 120.200 0.049 0.000 2.051 238 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 238 E C 2.377 178.999 176.600 0.038 0.000 0.991 238 E CA 1.159 57.577 56.400 0.031 0.000 0.799 238 E CB -0.083 29.623 29.700 0.011 0.000 0.748 238 E HN 0.305 nan 8.360 nan 0.000 0.449 239 S N -0.222 115.501 115.700 0.038 0.000 2.370 239 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 239 S C 1.716 176.368 174.600 0.086 0.000 1.033 239 S CA 1.195 59.415 58.200 0.034 0.000 1.011 239 S CB -0.458 62.747 63.200 0.008 0.000 0.852 239 S HN 0.405 nan 8.310 nan 0.000 0.457 240 H N 1.737 120.800 119.070 -0.012 0.000 2.290 240 H HA 0.011 4.567 4.556 -0.000 0.000 0.298 240 H C 2.256 177.578 175.328 -0.010 0.000 1.087 240 H CA 1.745 57.787 56.048 -0.009 0.000 1.291 240 H CB -0.826 28.933 29.762 -0.005 0.000 1.369 240 H HN 0.344 nan 8.280 nan 0.000 0.492 241 A N -0.175 122.688 122.820 0.071 0.000 1.930 241 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 241 A C 2.897 180.482 177.584 0.002 0.000 1.175 241 A CA 1.473 53.501 52.037 -0.015 0.000 0.627 241 A CB -0.808 18.183 19.000 -0.015 0.000 0.815 241 A HN 0.299 nan 8.150 nan 0.000 0.443 242 V N 0.215 120.140 119.914 0.018 0.000 2.427 242 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 242 V C 3.185 179.284 176.094 0.009 0.000 1.051 242 V CA 2.514 64.817 62.300 0.005 0.000 1.048 242 V CB -0.977 30.842 31.823 -0.006 0.000 0.666 242 V HN 0.731 nan 8.190 nan 0.000 0.456 243 K N -0.116 120.303 120.400 0.031 0.000 2.148 243 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 243 K C 1.869 178.482 176.600 0.023 0.000 1.050 243 K CA 1.810 58.117 56.287 0.034 0.000 0.942 243 K CB -0.703 31.836 32.500 0.065 0.000 0.724 243 K HN 0.557 nan 8.250 nan 0.000 0.446 244 I N -0.192 120.386 120.570 0.013 0.000 2.353 244 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 244 I C 2.399 178.505 176.117 -0.019 0.000 1.119 244 I CA 0.689 61.980 61.300 -0.015 0.000 1.417 244 I CB 0.173 38.137 38.000 -0.060 0.000 1.078 244 I HN 0.188 nan 8.210 nan 0.000 0.421 245 V N 0.245 120.150 119.914 -0.015 0.000 2.548 245 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 245 V C 2.271 178.358 176.094 -0.011 0.000 1.055 245 V CA 1.454 63.746 62.300 -0.013 0.000 1.065 245 V CB 0.245 32.064 31.823 -0.007 0.000 0.681 245 V HN 0.207 nan 8.190 nan 0.000 0.462 246 V N -0.098 119.811 119.914 -0.008 0.000 2.379 246 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 246 V C 2.488 178.577 176.094 -0.010 0.000 1.044 246 V CA 2.014 64.309 62.300 -0.008 0.000 1.036 246 V CB -0.517 31.303 31.823 -0.006 0.000 0.664 246 V HN 0.615 nan 8.190 nan 0.000 0.453 247 E N 0.992 121.187 120.200 -0.009 0.000 2.150 247 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 247 E C 2.081 178.670 176.600 -0.019 0.000 0.985 247 E CA 1.502 57.895 56.400 -0.011 0.000 0.814 247 E CB -0.376 29.319 29.700 -0.008 0.000 0.752 247 E HN 0.508 nan 8.360 nan 0.000 0.466 248 A N 0.435 123.241 122.820 -0.023 0.000 1.968 248 A HA 0.107 4.427 4.320 -0.000 0.000 0.217 248 A C 2.358 179.925 177.584 -0.029 0.000 1.169 248 A CA 1.498 53.517 52.037 -0.030 0.000 0.638 248 A CB -0.690 18.291 19.000 -0.033 0.000 0.812 248 A HN 0.342 nan 8.150 nan 0.000 0.446 249 A N -0.256 122.550 122.820 -0.023 0.000 1.969 249 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 249 A C 2.207 179.777 177.584 -0.024 0.000 1.169 249 A CA 1.402 53.424 52.037 -0.025 0.000 0.635 249 A CB -0.434 18.554 19.000 -0.021 0.000 0.810 249 A HN 0.512 nan 8.150 nan 0.000 0.445 250 R N -0.776 119.712 120.500 -0.020 0.000 2.081 250 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 250 R C 2.263 178.551 176.300 -0.021 0.000 1.131 250 R CA 1.652 57.741 56.100 -0.018 0.000 0.960 250 R CB -0.188 30.104 30.300 -0.014 0.000 0.856 250 R HN 0.452 nan 8.270 nan 0.000 0.436 251 R N -0.137 120.348 120.500 -0.025 0.000 2.235 251 R HA 0.007 4.347 4.340 -0.000 0.000 0.213 251 R C 1.507 177.789 176.300 -0.030 0.000 1.059 251 R CA 0.681 56.764 56.100 -0.029 0.000 0.997 251 R CB 0.169 30.447 30.300 -0.037 0.000 0.884 251 R HN 0.196 nan 8.270 nan 0.000 0.462 252 L N 0.095 121.300 121.223 -0.030 0.000 2.693 252 L HA 0.202 4.542 4.340 -0.000 0.000 0.235 252 L C 0.305 177.159 176.870 -0.028 0.000 1.127 252 L CA -0.264 54.558 54.840 -0.030 0.000 0.914 252 L CB 0.178 42.216 42.059 -0.034 0.000 1.193 252 L HN 0.033 nan 8.230 nan 0.000 0.502 253 L N 0.000 121.208 121.223 -0.026 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 253 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502