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 3hw3_1_A DATA FIRST_RESID -3 DATA SEQUENCE PLGSMEDFVR QCFNPMIVEL AEKAMKEYGE DPKIETNKFA AICTHLEVCF DATA SEQUENCE MYSXXXXXXX XXXXXXXXXX XXXXXXXXRF EIIEGRDRTM AWTVVNSICN DATA SEQUENCE TTGVEKPKFL PDLYDYKENR FIEIGVTRRE VHTYYLEKAN KIKSEKTHIH DATA SEQUENCE IFSFTGEEMA TKADYTLDEE SRARIKTRLF TIRQEMASRG LWDSFRQSER DATA SEQUENCE GE 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 -3 P HA 0.000 nan 4.420 nan 0.000 0.216 -3 P C 0.000 177.310 177.300 0.016 0.000 1.155 -3 P CA 0.000 63.109 63.100 0.015 0.000 0.800 -3 P CB 0.000 31.710 31.700 0.017 0.000 0.726 -2 L N 1.402 122.635 121.223 0.018 0.000 2.265 -2 L HA 0.668 4.987 4.340 -0.034 0.000 0.289 -2 L C 1.193 178.078 176.870 0.025 0.000 1.033 -2 L CA 0.400 55.251 54.840 0.018 0.000 0.814 -2 L CB 1.329 43.398 42.059 0.017 0.000 1.203 -2 L HN 0.788 nan 8.230 nan 0.000 0.423 -1 G N 1.197 110.013 108.800 0.027 0.000 2.535 -1 G HA2 0.404 4.343 3.960 -0.034 0.000 0.282 -1 G HA3 0.404 4.343 3.960 -0.034 0.000 0.282 -1 G C -0.540 174.392 174.900 0.054 0.000 1.350 -1 G CA -0.358 44.768 45.100 0.042 0.000 1.039 -1 G HN 0.520 nan 8.290 nan 0.000 0.509 0 S N -0.913 114.834 115.700 0.078 0.000 2.442 0 S HA 0.279 4.729 4.470 -0.034 0.000 0.297 0 S C 1.244 175.927 174.600 0.138 0.000 1.131 0 S CA -0.464 57.794 58.200 0.096 0.000 1.092 0 S CB 1.385 64.642 63.200 0.096 0.000 0.998 0 S HN 0.512 nan 8.310 nan 0.000 0.478 1 M N 3.990 123.673 119.600 0.139 0.000 2.175 1 M HA 0.053 4.513 4.480 -0.034 0.000 0.264 1 M C 1.865 178.324 176.300 0.264 0.000 1.063 1 M CA 1.819 57.231 55.300 0.187 0.000 1.119 1 M CB -0.782 31.907 32.600 0.149 0.000 1.377 1 M HN 0.933 nan 8.290 nan 0.000 0.415 2 E N -0.074 120.279 120.200 0.255 0.000 2.070 2 E HA -0.267 4.062 4.350 -0.034 0.000 0.197 2 E C 1.385 178.127 176.600 0.236 0.000 1.004 2 E CA 1.973 58.559 56.400 0.309 0.000 0.805 2 E CB -0.158 29.698 29.700 0.261 0.000 0.744 2 E HN 0.542 nan 8.360 nan 0.000 0.451 3 D N -0.196 120.314 120.400 0.182 0.000 2.117 3 D HA -0.164 4.455 4.640 -0.034 0.000 0.197 3 D C 1.624 178.000 176.300 0.128 0.000 0.987 3 D CA 0.836 54.919 54.000 0.137 0.000 0.829 3 D CB -0.528 40.340 40.800 0.113 0.000 0.961 3 D HN 0.221 nan 8.370 nan 0.000 0.460 4 F N 1.461 121.431 119.950 0.033 0.000 2.069 4 F HA -0.253 4.258 4.527 -0.027 0.000 0.298 4 F C 2.197 177.997 175.800 -0.000 0.000 1.113 4 F CA 1.200 59.198 58.000 -0.004 0.000 1.214 4 F CB -0.506 38.482 39.000 -0.019 0.000 0.978 4 F HN -0.190 nan 8.300 nan 0.000 0.474 5 V N 1.230 121.150 119.914 0.009 0.000 2.282 5 V HA -0.350 3.750 4.120 -0.034 0.000 0.249 5 V C 2.567 178.614 176.094 -0.079 0.000 1.057 5 V CA 2.511 64.767 62.300 -0.073 0.000 1.032 5 V CB -0.698 30.936 31.823 -0.316 0.000 0.645 5 V HN 0.345 nan 8.190 nan 0.000 0.447 6 R N -0.713 119.778 120.500 -0.014 0.000 2.148 6 R HA -0.091 4.228 4.340 -0.034 0.000 0.223 6 R C 2.245 178.524 176.300 -0.034 0.000 1.088 6 R CA 1.098 57.218 56.100 0.033 0.000 0.985 6 R CB -0.142 30.218 30.300 0.100 0.000 0.880 6 R HN 0.633 nan 8.270 nan 0.000 0.451 7 Q N -1.209 118.523 119.800 -0.113 0.000 2.376 7 Q HA 0.030 4.349 4.340 -0.034 0.000 0.206 7 Q C 1.417 177.260 176.000 -0.262 0.000 0.921 7 Q CA 0.614 56.330 55.803 -0.145 0.000 0.911 7 Q CB 0.698 29.371 28.738 -0.109 0.000 1.032 7 Q HN 0.292 nan 8.270 nan 0.000 0.510 8 C N -0.589 118.415 119.300 -0.493 0.000 3.228 8 C HA 0.343 4.782 4.460 -0.034 0.000 0.290 8 C C 0.155 174.678 174.990 -0.778 0.000 1.301 8 C CA -0.640 57.954 59.018 -0.707 0.000 1.703 8 C CB -0.307 26.734 27.740 -1.166 0.000 2.141 8 C HN 0.184 nan 8.230 nan 0.000 0.656 9 F N 1.839 121.593 119.950 -0.327 0.000 2.425 9 F HA 0.320 4.826 4.527 -0.035 0.000 0.331 9 F C 0.494 176.224 175.800 -0.115 0.000 1.085 9 F CA -0.718 57.168 58.000 -0.190 0.000 1.028 9 F CB 0.463 39.350 39.000 -0.188 0.000 1.177 9 F HN -0.026 nan 8.300 nan 0.000 0.487 10 N N 4.119 122.891 118.700 0.120 0.000 2.293 10 N HA -0.051 4.669 4.740 -0.034 0.000 0.253 10 N C -1.638 173.924 175.510 0.087 0.000 1.248 10 N CA -0.732 52.362 53.050 0.075 0.000 0.845 10 N CB 0.721 39.251 38.487 0.071 0.000 1.073 10 N HN 0.209 nan 8.380 nan 0.000 0.464 11 P HA -0.222 nan 4.420 nan 0.000 0.218 11 P C 1.367 178.710 177.300 0.072 0.000 1.149 11 P CA 1.272 64.410 63.100 0.063 0.000 0.817 11 P CB -0.012 31.713 31.700 0.042 0.000 0.785 12 M N -0.699 118.935 119.600 0.058 0.000 2.099 12 M HA -0.124 4.336 4.480 -0.034 0.000 0.262 12 M C 1.836 178.202 176.300 0.110 0.000 1.067 12 M CA 1.840 57.175 55.300 0.058 0.000 1.124 12 M CB -0.415 32.189 32.600 0.006 0.000 1.353 12 M HN -0.241 nan 8.290 nan 0.000 0.410 13 I N 0.277 120.927 120.570 0.133 0.000 2.127 13 I HA -0.251 3.899 4.170 -0.034 0.000 0.241 13 I C 2.499 178.672 176.117 0.093 0.000 1.075 13 I CA 1.255 62.650 61.300 0.157 0.000 1.334 13 I CB -1.679 36.411 38.000 0.151 0.000 1.040 13 I HN 0.205 nan 8.210 nan 0.000 0.405 14 V N 0.671 120.637 119.914 0.087 0.000 2.287 14 V HA -0.248 3.851 4.120 -0.034 0.000 0.248 14 V C 2.673 178.895 176.094 0.213 0.000 1.053 14 V CA 1.814 64.191 62.300 0.128 0.000 1.027 14 V CB -0.638 31.272 31.823 0.145 0.000 0.646 14 V HN 0.360 nan 8.190 nan 0.000 0.447 15 E N 0.204 120.495 120.200 0.151 0.000 2.058 15 E HA -0.197 4.132 4.350 -0.034 0.000 0.194 15 E C 2.168 178.842 176.600 0.123 0.000 0.997 15 E CA 1.516 57.990 56.400 0.125 0.000 0.801 15 E CB -0.378 29.376 29.700 0.091 0.000 0.746 15 E HN 0.563 nan 8.360 nan 0.000 0.450 16 L N -0.124 121.177 121.223 0.131 0.000 2.083 16 L HA -0.159 4.161 4.340 -0.034 0.000 0.209 16 L C 2.512 179.459 176.870 0.129 0.000 1.083 16 L CA 1.107 56.026 54.840 0.131 0.000 0.752 16 L CB -0.438 41.722 42.059 0.168 0.000 0.899 16 L HN 0.075 nan 8.230 nan 0.000 0.433 17 A N -0.169 122.743 122.820 0.153 0.000 1.930 17 A HA -0.186 4.114 4.320 -0.034 0.000 0.217 17 A C 2.150 179.859 177.584 0.209 0.000 1.175 17 A CA 1.366 53.517 52.037 0.191 0.000 0.627 17 A CB -0.318 18.811 19.000 0.215 0.000 0.815 17 A HN 0.432 nan 8.150 nan 0.000 0.443 18 E N -0.090 120.222 120.200 0.188 0.000 2.051 18 E HA -0.188 4.142 4.350 -0.034 0.000 0.192 18 E C 1.949 178.562 176.600 0.022 0.000 0.991 18 E CA 1.113 57.523 56.400 0.017 0.000 0.799 18 E CB -0.123 29.571 29.700 -0.009 0.000 0.748 18 E HN 0.271 nan 8.360 nan 0.000 0.449 19 K N 0.772 121.205 120.400 0.055 0.000 2.015 19 K HA -0.186 4.114 4.320 -0.034 0.000 0.216 19 K C 2.165 178.805 176.600 0.067 0.000 1.052 19 K CA 1.442 57.760 56.287 0.051 0.000 0.937 19 K CB -0.856 31.680 32.500 0.061 0.000 0.719 19 K HN 0.143 nan 8.250 nan 0.000 0.446 20 A N 0.937 123.816 122.820 0.098 0.000 1.958 20 A HA -0.205 4.095 4.320 -0.034 0.000 0.221 20 A C 2.288 179.979 177.584 0.179 0.000 1.178 20 A CA 2.203 54.325 52.037 0.142 0.000 0.642 20 A CB -0.420 18.654 19.000 0.123 0.000 0.816 20 A HN 0.300 nan 8.150 nan 0.000 0.453 21 M N -1.641 118.025 119.600 0.110 0.000 2.299 21 M HA -0.036 4.423 4.480 -0.034 0.000 0.264 21 M C 2.117 178.458 176.300 0.069 0.000 1.095 21 M CA 1.258 56.612 55.300 0.091 0.000 1.165 21 M CB -0.202 32.406 32.600 0.012 0.000 1.349 21 M HN 0.288 nan 8.290 nan 0.000 0.446 22 K N 0.462 120.874 120.400 0.019 0.000 2.103 22 K HA -0.232 4.067 4.320 -0.034 0.000 0.207 22 K C 1.824 178.422 176.600 -0.002 0.000 1.048 22 K CA 1.550 57.836 56.287 -0.001 0.000 0.930 22 K CB -0.271 32.219 32.500 -0.017 0.000 0.716 22 K HN 0.363 nan 8.250 nan 0.000 0.444 23 E N 0.108 120.306 120.200 -0.004 0.000 2.160 23 E HA -0.204 4.126 4.350 -0.034 0.000 0.195 23 E C 0.557 177.013 176.600 -0.241 0.000 0.991 23 E CA 1.237 57.569 56.400 -0.114 0.000 0.810 23 E CB 0.090 29.721 29.700 -0.115 0.000 0.742 23 E HN 0.422 nan 8.360 nan 0.000 0.466 24 Y N -0.952 119.352 120.300 0.007 0.000 2.658 24 Y HA 0.300 4.831 4.550 -0.033 0.000 0.276 24 Y C 1.120 177.021 175.900 0.001 0.000 1.167 24 Y CA 0.224 58.329 58.100 0.008 0.000 1.230 24 Y CB 1.249 39.716 38.460 0.011 0.000 1.144 24 Y HN 0.197 nan 8.280 nan 0.000 0.529 25 G N 0.399 109.248 108.800 0.082 0.000 2.148 25 G HA2 -0.292 3.648 3.960 -0.034 0.000 0.254 25 G HA3 -0.292 3.648 3.960 -0.034 0.000 0.254 25 G C -0.038 174.888 174.900 0.044 0.000 0.981 25 G CA 0.031 45.159 45.100 0.047 0.000 0.670 25 G HN 0.434 nan 8.290 nan 0.000 0.528 26 E N 0.296 120.529 120.200 0.056 0.000 2.242 26 E HA 0.463 4.793 4.350 -0.034 0.000 0.275 26 E C -0.836 175.757 176.600 -0.012 0.000 1.002 26 E CA -0.748 55.668 56.400 0.028 0.000 0.841 26 E CB 1.306 31.031 29.700 0.042 0.000 1.109 26 E HN 0.154 nan 8.360 nan 0.000 0.394 27 D N 2.915 123.297 120.400 -0.030 0.000 2.303 27 D HA 0.169 4.789 4.640 -0.034 0.000 0.236 27 D C -1.975 174.251 176.300 -0.124 0.000 1.068 27 D CA -2.423 51.535 54.000 -0.070 0.000 0.830 27 D CB 1.695 42.468 40.800 -0.046 0.000 1.109 27 D HN 0.067 nan 8.370 nan 0.000 0.496 28 P HA -0.055 nan 4.420 nan 0.000 0.222 28 P C 0.803 177.921 177.300 -0.303 0.000 1.147 28 P CA 1.029 63.796 63.100 -0.556 0.000 0.790 28 P CB 0.415 31.412 31.700 -1.171 0.000 0.780 29 K N -1.303 119.002 120.400 -0.159 0.000 2.296 29 K HA 0.045 4.345 4.320 -0.034 0.000 0.200 29 K C 1.755 178.363 176.600 0.012 0.000 1.048 29 K CA 0.832 57.097 56.287 -0.037 0.000 0.966 29 K CB -0.099 32.383 32.500 -0.030 0.000 0.754 29 K HN 0.205 nan 8.250 nan 0.000 0.466 30 I N 0.084 120.654 120.570 -0.002 0.000 2.962 30 I HA -0.051 4.099 4.170 -0.034 0.000 0.246 30 I C 0.689 176.832 176.117 0.044 0.000 1.091 30 I CA 0.119 61.431 61.300 0.020 0.000 1.469 30 I CB 0.231 38.236 38.000 0.007 0.000 1.324 30 I HN -0.066 nan 8.210 nan 0.000 0.461 31 E N 2.494 122.718 120.200 0.040 0.000 2.148 31 E HA 0.022 4.352 4.350 -0.034 0.000 0.308 31 E C 1.087 177.775 176.600 0.146 0.000 1.278 31 E CA 0.128 56.571 56.400 0.072 0.000 1.368 31 E CB 0.116 29.848 29.700 0.053 0.000 1.229 31 E HN 0.473 nan 8.360 nan 0.000 0.494 32 T N -1.471 113.190 114.554 0.178 0.000 2.942 32 T HA -0.074 4.256 4.350 -0.034 0.000 0.265 32 T C 1.456 176.337 174.700 0.303 0.000 1.062 32 T CA 0.371 62.649 62.100 0.296 0.000 1.139 32 T CB 0.191 69.207 68.868 0.248 0.000 0.883 32 T HN 0.069 nan 8.240 nan 0.000 0.468 33 N N 1.746 120.592 118.700 0.243 0.000 2.084 33 N HA -0.061 4.658 4.740 -0.034 0.000 0.190 33 N C 1.788 177.507 175.510 0.349 0.000 1.030 33 N CA 1.408 54.656 53.050 0.330 0.000 0.849 33 N CB -0.332 38.278 38.487 0.204 0.000 1.012 33 N HN 0.553 nan 8.380 nan 0.000 0.423 34 K N 0.301 120.835 120.400 0.224 0.000 2.057 34 K HA -0.093 4.207 4.320 -0.034 0.000 0.207 34 K C 2.111 178.868 176.600 0.262 0.000 1.049 34 K CA 0.901 57.303 56.287 0.191 0.000 0.931 34 K CB -0.362 32.209 32.500 0.119 0.000 0.714 34 K HN 0.145 nan 8.250 nan 0.000 0.440 35 F N 0.708 120.714 119.950 0.093 0.000 2.091 35 F HA -0.315 4.193 4.527 -0.032 0.000 0.299 35 F C 2.031 177.861 175.800 0.050 0.000 1.103 35 F CA 1.272 59.309 58.000 0.062 0.000 1.228 35 F CB -0.173 38.867 39.000 0.068 0.000 0.984 35 F HN 0.175 nan 8.300 nan 0.000 0.477 36 A N 0.404 123.269 122.820 0.076 0.000 1.902 36 A HA -0.143 4.157 4.320 -0.034 0.000 0.217 36 A C 2.306 179.939 177.584 0.082 0.000 1.181 36 A CA 1.669 53.678 52.037 -0.047 0.000 0.623 36 A CB -1.459 17.529 19.000 -0.020 0.000 0.818 36 A HN 0.539 nan 8.150 nan 0.000 0.443 37 A N -0.109 122.933 122.820 0.370 0.000 1.940 37 A HA -0.104 4.195 4.320 -0.034 0.000 0.219 37 A C 2.125 179.820 177.584 0.184 0.000 1.176 37 A CA 1.578 53.861 52.037 0.411 0.000 0.631 37 A CB -0.595 18.597 19.000 0.320 0.000 0.814 37 A HN 0.515 nan 8.150 nan 0.000 0.446 38 I N -0.794 119.835 120.570 0.098 0.000 2.202 38 I HA -0.310 3.839 4.170 -0.034 0.000 0.242 38 I C 2.541 178.627 176.117 -0.052 0.000 1.091 38 I CA 1.123 62.449 61.300 0.044 0.000 1.368 38 I CB -0.506 37.548 38.000 0.090 0.000 1.058 38 I HN 0.382 nan 8.210 nan 0.000 0.410 39 C N 0.413 119.552 119.300 -0.268 0.000 2.413 39 C HA -0.190 4.249 4.460 -0.034 0.000 0.276 39 C C 3.036 177.722 174.990 -0.506 0.000 1.236 39 C CA 1.674 60.323 59.018 -0.616 0.000 1.735 39 C CB -1.196 25.643 27.740 -1.501 0.000 2.031 39 C HN 0.523 nan 8.230 nan 0.000 0.474 40 T N -0.753 113.621 114.554 -0.301 0.000 2.684 40 T HA -0.232 4.098 4.350 -0.034 0.000 0.267 40 T C 1.813 176.531 174.700 0.030 0.000 1.036 40 T CA 1.855 64.007 62.100 0.086 0.000 1.148 40 T CB -0.590 68.501 68.868 0.372 0.000 0.863 40 T HN 0.686 nan 8.240 nan 0.000 0.436 41 H N 0.642 119.681 119.070 -0.052 0.000 2.353 41 H HA -0.013 4.522 4.556 -0.036 0.000 0.300 41 H C 2.253 177.473 175.328 -0.181 0.000 1.090 41 H CA 1.038 57.031 56.048 -0.093 0.000 1.327 41 H CB -0.404 29.324 29.762 -0.057 0.000 1.383 41 H HN 0.144 nan 8.280 nan 0.000 0.508 42 L N 1.767 122.908 121.223 -0.136 0.000 2.012 42 L HA -0.178 4.142 4.340 -0.034 0.000 0.210 42 L C 2.759 179.382 176.870 -0.411 0.000 1.073 42 L CA 2.122 56.746 54.840 -0.359 0.000 0.748 42 L CB -1.257 40.680 42.059 -0.204 0.000 0.891 42 L HN 0.416 nan 8.230 nan 0.000 0.431 43 E N -1.082 119.040 120.200 -0.130 0.000 2.085 43 E HA -0.190 4.139 4.350 -0.034 0.000 0.194 43 E C 2.166 178.711 176.600 -0.091 0.000 0.994 43 E CA 1.525 57.937 56.400 0.021 0.000 0.801 43 E CB 0.061 29.847 29.700 0.144 0.000 0.743 43 E HN 0.286 nan 8.360 nan 0.000 0.453 44 V N 0.463 120.248 119.914 -0.214 0.000 2.295 44 V HA -0.358 3.742 4.120 -0.034 0.000 0.246 44 V C 2.543 178.452 176.094 -0.308 0.000 1.049 44 V CA 1.743 63.860 62.300 -0.306 0.000 1.024 44 V CB -0.566 31.020 31.823 -0.395 0.000 0.648 44 V HN 0.566 nan 8.190 nan 0.000 0.447 45 C N -0.319 118.706 119.300 -0.459 0.000 2.401 45 C HA -0.181 4.258 4.460 -0.034 0.000 0.276 45 C C 2.516 177.378 174.990 -0.213 0.000 1.233 45 C CA 0.911 59.659 59.018 -0.450 0.000 1.753 45 C CB -1.353 26.011 27.740 -0.627 0.000 2.029 45 C HN 0.541 nan 8.230 nan 0.000 0.478 46 F N 0.527 120.410 119.950 -0.112 0.000 2.259 46 F HA -0.029 4.477 4.527 -0.035 0.000 0.298 46 F C 2.400 178.169 175.800 -0.052 0.000 1.088 46 F CA 1.030 58.997 58.000 -0.056 0.000 1.358 46 F CB -1.027 37.952 39.000 -0.034 0.000 1.040 46 F HN 0.194 nan 8.300 nan 0.000 0.505 47 M N -1.789 117.862 119.600 0.085 0.000 2.099 47 M HA -0.251 4.209 4.480 -0.034 0.000 0.262 47 M C 2.182 178.468 176.300 -0.024 0.000 1.067 47 M CA 1.685 56.985 55.300 -0.000 0.000 1.124 47 M CB -0.808 31.738 32.600 -0.089 0.000 1.353 47 M HN 0.083 nan 8.290 nan 0.000 0.410 48 Y N 1.277 121.447 120.300 -0.217 0.000 2.256 48 Y HA -0.172 4.356 4.550 -0.036 0.000 0.288 48 Y C 1.765 177.456 175.900 -0.349 0.000 1.155 48 Y CA 1.044 58.964 58.100 -0.300 0.000 1.203 48 Y CB -0.036 38.191 38.460 -0.389 0.000 0.980 48 Y HN 0.242 nan 8.280 nan 0.000 0.530 76 F N 1.843 121.925 119.950 0.220 0.000 2.480 76 F HA 0.479 4.987 4.527 -0.032 0.000 0.329 76 F C -0.122 175.809 175.800 0.218 0.000 1.091 76 F CA -0.896 57.196 58.000 0.154 0.000 0.972 76 F CB 1.953 41.036 39.000 0.137 0.000 1.150 76 F HN -0.073 nan 8.300 nan 0.000 0.467 77 E N 2.822 123.224 120.200 0.337 0.000 2.156 77 E HA 0.399 4.729 4.350 -0.034 0.000 0.279 77 E C -1.167 175.587 176.600 0.256 0.000 0.965 77 E CA -0.617 55.968 56.400 0.309 0.000 0.789 77 E CB 1.341 31.177 29.700 0.226 0.000 1.098 77 E HN 0.550 nan 8.360 nan 0.000 0.397 78 I N 5.780 126.492 120.570 0.237 0.000 2.395 78 I HA 0.113 4.262 4.170 -0.034 0.000 0.289 78 I C -0.014 176.191 176.117 0.147 0.000 1.023 78 I CA -0.132 61.283 61.300 0.191 0.000 1.350 78 I CB 0.473 38.630 38.000 0.262 0.000 1.409 78 I HN 0.669 nan 8.210 nan 0.000 0.507 79 I N 4.416 125.040 120.570 0.090 0.000 2.899 79 I HA 0.180 4.329 4.170 -0.034 0.000 0.257 79 I C 0.960 177.078 176.117 0.002 0.000 1.115 79 I CA 0.394 61.717 61.300 0.039 0.000 1.451 79 I CB -1.467 36.533 38.000 0.001 0.000 1.251 79 I HN 0.558 nan 8.210 nan 0.000 0.456 80 E N 1.420 121.605 120.200 -0.025 0.000 2.467 80 E HA 0.234 4.564 4.350 -0.034 0.000 0.264 80 E C 1.232 177.819 176.600 -0.022 0.000 1.020 80 E CA 1.312 57.688 56.400 -0.039 0.000 0.945 80 E CB 0.173 29.829 29.700 -0.074 0.000 0.942 80 E HN 0.517 nan 8.360 nan 0.000 0.449 81 G N 4.001 112.808 108.800 0.012 0.000 2.299 81 G HA2 -0.316 3.624 3.960 -0.034 0.000 0.237 81 G HA3 -0.316 3.624 3.960 -0.034 0.000 0.237 81 G C 0.287 175.255 174.900 0.113 0.000 1.027 81 G CA 0.282 45.435 45.100 0.087 0.000 0.619 81 G HN 0.562 nan 8.290 nan 0.000 0.513 82 R N 1.409 121.963 120.500 0.089 0.000 2.594 82 R HA 0.325 4.644 4.340 -0.034 0.000 0.272 82 R C 0.157 176.495 176.300 0.063 0.000 1.074 82 R CA -0.277 55.870 56.100 0.079 0.000 1.105 82 R CB 0.451 30.788 30.300 0.062 0.000 1.008 82 R HN 0.368 nan 8.270 nan 0.000 0.472 83 D N 1.607 122.045 120.400 0.063 0.000 2.506 83 D HA -0.115 4.505 4.640 -0.034 0.000 0.234 83 D C 0.980 177.317 176.300 0.061 0.000 1.143 83 D CA 0.521 54.556 54.000 0.058 0.000 0.871 83 D CB 0.760 41.592 40.800 0.053 0.000 1.190 83 D HN 0.406 nan 8.370 nan 0.000 0.459 84 R N 1.845 122.389 120.500 0.073 0.000 2.127 84 R HA -0.128 4.191 4.340 -0.034 0.000 0.238 84 R C 1.814 178.218 176.300 0.174 0.000 1.134 84 R CA 1.496 57.662 56.100 0.110 0.000 0.975 84 R CB -0.059 30.328 30.300 0.145 0.000 0.865 84 R HN 0.523 nan 8.270 nan 0.000 0.447 85 T N 0.783 115.418 114.554 0.134 0.000 2.737 85 T HA -0.164 4.166 4.350 -0.034 0.000 0.265 85 T C 1.588 176.367 174.700 0.131 0.000 1.038 85 T CA 1.384 63.568 62.100 0.139 0.000 1.144 85 T CB -0.142 68.776 68.868 0.084 0.000 0.866 85 T HN 0.115 nan 8.240 nan 0.000 0.434 86 M N 1.821 121.477 119.600 0.092 0.000 2.117 86 M HA 0.091 4.550 4.480 -0.034 0.000 0.262 86 M C 2.310 178.653 176.300 0.073 0.000 1.065 86 M CA 1.344 56.692 55.300 0.080 0.000 1.114 86 M CB -1.003 31.637 32.600 0.066 0.000 1.361 86 M HN 0.217 nan 8.290 nan 0.000 0.408 87 A N -1.079 121.764 122.820 0.037 0.000 1.865 87 A HA -0.222 4.077 4.320 -0.034 0.000 0.217 87 A C 2.099 179.622 177.584 -0.100 0.000 1.191 87 A CA 1.953 53.953 52.037 -0.061 0.000 0.623 87 A CB -1.596 17.313 19.000 -0.152 0.000 0.826 87 A HN 0.759 nan 8.150 nan 0.000 0.444 88 W N 0.195 121.504 121.300 0.015 0.000 2.388 88 W HA -0.101 4.539 4.660 -0.033 0.000 0.294 88 W C 2.668 179.189 176.519 0.003 0.000 1.212 88 W CA 1.589 58.930 57.345 -0.007 0.000 1.271 88 W CB -0.557 28.892 29.460 -0.019 0.000 1.126 88 W HN 0.277 nan 8.180 nan 0.000 0.535 89 T N 0.371 115.063 114.554 0.231 0.000 2.635 89 T HA -0.245 4.084 4.350 -0.034 0.000 0.267 89 T C 1.781 176.553 174.700 0.121 0.000 1.040 89 T CA 1.948 64.136 62.100 0.147 0.000 1.156 89 T CB -0.906 68.027 68.868 0.108 0.000 0.863 89 T HN -0.093 nan 8.240 nan 0.000 0.430 90 V N 1.134 121.108 119.914 0.101 0.000 2.295 90 V HA -0.161 3.939 4.120 -0.034 0.000 0.246 90 V C 2.692 178.849 176.094 0.105 0.000 1.049 90 V CA 1.352 63.708 62.300 0.094 0.000 1.024 90 V CB -0.813 31.063 31.823 0.088 0.000 0.648 90 V HN 0.311 nan 8.190 nan 0.000 0.447 91 V N 0.562 120.527 119.914 0.085 0.000 2.287 91 V HA -0.329 3.770 4.120 -0.034 0.000 0.248 91 V C 2.166 178.364 176.094 0.173 0.000 1.053 91 V CA 2.700 65.057 62.300 0.095 0.000 1.027 91 V CB -1.017 30.708 31.823 -0.163 0.000 0.646 91 V HN 0.601 nan 8.190 nan 0.000 0.447 92 N N -0.405 118.408 118.700 0.187 0.000 2.166 92 N HA -0.161 4.558 4.740 -0.034 0.000 0.186 92 N C 2.051 177.625 175.510 0.106 0.000 1.019 92 N CA 1.372 54.514 53.050 0.153 0.000 0.856 92 N CB -0.254 38.318 38.487 0.141 0.000 0.993 92 N HN 0.357 nan 8.380 nan 0.000 0.426 93 S N 0.285 116.041 115.700 0.094 0.000 2.370 93 S HA -0.071 4.378 4.470 -0.034 0.000 0.226 93 S C 1.791 176.419 174.600 0.046 0.000 1.033 93 S CA 0.979 59.219 58.200 0.068 0.000 1.011 93 S CB -0.261 62.981 63.200 0.070 0.000 0.852 93 S HN 0.231 nan 8.310 nan 0.000 0.457 94 I N 0.731 121.316 120.570 0.026 0.000 2.202 94 I HA -0.185 3.965 4.170 -0.034 0.000 0.242 94 I C 2.391 178.473 176.117 -0.058 0.000 1.091 94 I CA 0.900 62.138 61.300 -0.104 0.000 1.368 94 I CB -0.488 37.278 38.000 -0.390 0.000 1.058 94 I HN 0.372 nan 8.210 nan 0.000 0.410 95 C N 1.470 120.814 119.300 0.073 0.000 2.430 95 C HA -0.109 4.331 4.460 -0.034 0.000 0.288 95 C C 1.974 177.009 174.990 0.075 0.000 1.448 95 C CA 1.454 60.542 59.018 0.118 0.000 1.784 95 C CB -2.086 25.760 27.740 0.177 0.000 1.776 95 C HN 0.671 nan 8.230 nan 0.000 0.547 96 N N -1.851 116.881 118.700 0.054 0.000 2.143 96 N HA -0.016 4.704 4.740 -0.034 0.000 0.222 96 N C 0.753 176.284 175.510 0.035 0.000 1.264 96 N CA 0.310 53.387 53.050 0.045 0.000 0.897 96 N CB -0.156 38.357 38.487 0.044 0.000 1.092 96 N HN 0.258 nan 8.380 nan 0.000 0.516 97 T N 0.525 115.097 114.554 0.030 0.000 2.896 97 T HA -0.069 4.260 4.350 -0.034 0.000 0.263 97 T C 1.705 176.426 174.700 0.035 0.000 1.050 97 T CA 1.828 63.946 62.100 0.030 0.000 1.140 97 T CB -0.017 68.871 68.868 0.032 0.000 0.877 97 T HN 0.544 nan 8.240 nan 0.000 0.457 98 T N -0.571 114.002 114.554 0.032 0.000 3.564 98 T HA 0.573 4.902 4.350 -0.034 0.000 0.266 98 T C 1.289 176.021 174.700 0.053 0.000 1.106 98 T CA 0.363 62.492 62.100 0.050 0.000 1.134 98 T CB 0.584 69.488 68.868 0.060 0.000 2.476 98 T HN 0.204 nan 8.240 nan 0.000 0.471 99 G N -0.170 108.671 108.800 0.068 0.000 4.802 99 G HA2 0.398 4.338 3.960 -0.034 0.000 0.238 99 G HA3 0.398 4.338 3.960 -0.034 0.000 0.238 99 G C -0.178 174.779 174.900 0.095 0.000 0.974 99 G CA -0.238 44.904 45.100 0.071 0.000 0.798 99 G HN 0.695 nan 8.290 nan 0.000 0.301 100 V N 1.497 121.483 119.914 0.121 0.000 2.788 100 V HA 0.057 4.156 4.120 -0.034 0.000 0.307 100 V C 1.070 177.284 176.094 0.200 0.000 1.069 100 V CA -0.024 62.381 62.300 0.175 0.000 1.173 100 V CB 1.304 33.264 31.823 0.228 0.000 0.925 100 V HN 0.488 nan 8.190 nan 0.000 0.492 101 E N 4.039 124.351 120.200 0.187 0.000 2.502 101 E HA -0.036 4.293 4.350 -0.034 0.000 0.261 101 E C 0.170 176.893 176.600 0.205 0.000 0.974 101 E CA -0.146 56.352 56.400 0.163 0.000 0.936 101 E CB 0.396 30.176 29.700 0.134 0.000 0.926 101 E HN 0.526 nan 8.360 nan 0.000 0.459 102 K N 5.854 126.338 120.400 0.141 0.000 2.379 102 K HA 0.174 4.474 4.320 -0.034 0.000 0.284 102 K C -2.100 174.545 176.600 0.075 0.000 1.044 102 K CA -1.582 54.774 56.287 0.115 0.000 0.974 102 K CB 0.604 33.163 32.500 0.098 0.000 0.962 102 K HN 0.378 nan 8.250 nan 0.000 0.474 103 P HA 0.045 nan 4.420 nan 0.000 0.271 103 P C -0.319 177.059 177.300 0.131 0.000 1.218 103 P CA -0.042 63.064 63.100 0.010 0.000 0.780 103 P CB 0.741 32.328 31.700 -0.189 0.000 0.901 104 K N 0.751 121.200 120.400 0.082 0.000 2.217 104 K HA 0.050 4.350 4.320 -0.034 0.000 0.202 104 K C 0.285 176.782 176.600 -0.172 0.000 1.051 104 K CA 1.056 57.307 56.287 -0.060 0.000 0.952 104 K CB -0.103 32.311 32.500 -0.143 0.000 0.736 104 K HN 0.403 nan 8.250 nan 0.000 0.453 105 F N 0.319 120.359 119.950 0.151 0.000 2.561 105 F HA 0.324 4.831 4.527 -0.033 0.000 0.321 105 F C 0.142 175.900 175.800 -0.069 0.000 1.065 105 F CA -1.176 56.899 58.000 0.126 0.000 0.934 105 F CB 1.050 40.062 39.000 0.021 0.000 1.215 105 F HN -0.284 nan 8.300 nan 0.000 0.471 106 L N 4.721 125.924 121.223 -0.033 0.000 2.513 106 L HA 0.142 4.462 4.340 -0.034 0.000 0.272 106 L C -1.926 174.808 176.870 -0.226 0.000 1.187 106 L CA -1.408 53.142 54.840 -0.483 0.000 0.895 106 L CB 0.147 41.899 42.059 -0.510 0.000 1.147 106 L HN 0.350 nan 8.230 nan 0.000 0.483 107 P HA 0.184 nan 4.420 nan 0.000 0.302 107 P C -0.377 176.888 177.300 -0.058 0.000 1.307 107 P CA -0.414 62.626 63.100 -0.100 0.000 0.754 107 P CB 1.018 32.694 31.700 -0.039 0.000 1.298 108 D N -1.483 118.915 120.400 -0.003 0.000 2.323 108 D HA 0.195 4.815 4.640 -0.034 0.000 0.218 108 D C 0.611 176.905 176.300 -0.009 0.000 0.973 108 D CA 1.025 55.011 54.000 -0.023 0.000 0.890 108 D CB 0.283 41.049 40.800 -0.057 0.000 1.011 108 D HN 0.222 nan 8.370 nan 0.000 0.499 109 L N -1.273 119.984 121.223 0.056 0.000 2.491 109 L HA 0.409 4.728 4.340 -0.034 0.000 0.254 109 L C -1.402 175.634 176.870 0.276 0.000 1.048 109 L CA -1.216 53.695 54.840 0.118 0.000 0.855 109 L CB 2.132 44.182 42.059 -0.013 0.000 1.466 109 L HN -0.214 nan 8.230 nan 0.000 0.409 110 Y N 0.399 120.735 120.300 0.060 0.000 2.376 110 Y HA 0.425 4.954 4.550 -0.034 0.000 0.340 110 Y C -0.925 174.864 175.900 -0.185 0.000 0.965 110 Y CA -0.696 57.267 58.100 -0.228 0.000 1.078 110 Y CB 1.646 39.773 38.460 -0.555 0.000 1.193 110 Y HN 0.465 nan 8.280 nan 0.000 0.452 111 D N 4.524 124.445 120.400 -0.798 0.000 2.412 111 D HA 0.091 4.710 4.640 -0.034 0.000 0.224 111 D C -0.068 175.685 176.300 -0.912 0.000 1.093 111 D CA -0.027 53.614 54.000 -0.599 0.000 0.850 111 D CB 0.468 41.123 40.800 -0.241 0.000 1.046 111 D HN 0.615 nan 8.370 nan 0.000 0.507 112 Y N 2.709 122.763 120.300 -0.410 0.000 2.421 112 Y HA -0.059 4.471 4.550 -0.034 0.000 0.292 112 Y C 2.383 178.161 175.900 -0.202 0.000 1.136 112 Y CA 0.847 58.842 58.100 -0.175 0.000 1.255 112 Y CB 0.043 38.477 38.460 -0.043 0.000 0.991 112 Y HN 0.385 nan 8.280 nan 0.000 0.552 113 K N 0.211 120.519 120.400 -0.152 0.000 2.021 113 K HA -0.100 4.200 4.320 -0.034 0.000 0.205 113 K C 1.407 177.926 176.600 -0.134 0.000 1.047 113 K CA 1.373 57.582 56.287 -0.130 0.000 0.943 113 K CB 0.122 32.520 32.500 -0.170 0.000 0.725 113 K HN 0.037 nan 8.250 nan 0.000 0.439 114 E N 0.824 120.902 120.200 -0.204 0.000 2.479 114 E HA -0.027 4.302 4.350 -0.034 0.000 0.193 114 E C -0.522 175.956 176.600 -0.203 0.000 1.049 114 E CA 0.003 56.296 56.400 -0.177 0.000 0.870 114 E CB -0.147 29.441 29.700 -0.187 0.000 0.944 114 E HN 0.363 nan 8.360 nan 0.000 0.492 115 N N 1.629 120.160 118.700 -0.283 0.000 2.688 115 N HA -0.226 4.493 4.740 -0.034 0.000 0.258 115 N C -0.750 174.565 175.510 -0.325 0.000 1.016 115 N CA 0.520 53.418 53.050 -0.254 0.000 0.747 115 N CB -0.546 37.939 38.487 -0.004 0.000 0.895 115 N HN 0.306 nan 8.380 nan 0.000 0.543 116 R N -0.695 119.364 120.500 -0.736 0.000 2.663 116 R HA 0.425 4.745 4.340 -0.034 0.000 0.267 116 R C -1.282 174.695 176.300 -0.538 0.000 1.038 116 R CA -0.823 55.038 56.100 -0.400 0.000 0.886 116 R CB 0.553 30.776 30.300 -0.130 0.000 1.249 116 R HN -0.105 nan 8.270 nan 0.000 0.463 117 F N 1.547 121.529 119.950 0.053 0.000 2.382 117 F HA 0.499 5.006 4.527 -0.035 0.000 0.331 117 F C 0.517 176.348 175.800 0.051 0.000 1.121 117 F CA -0.382 57.684 58.000 0.111 0.000 1.183 117 F CB 1.107 40.202 39.000 0.158 0.000 1.207 117 F HN 0.231 nan 8.300 nan 0.000 0.555 118 I N 1.729 122.438 120.570 0.231 0.000 2.533 118 I HA 0.242 4.392 4.170 -0.034 0.000 0.290 118 I C -0.752 175.394 176.117 0.049 0.000 1.056 118 I CA -0.839 60.529 61.300 0.113 0.000 1.057 118 I CB 1.808 39.807 38.000 -0.003 0.000 1.240 118 I HN 0.424 nan 8.210 nan 0.000 0.423 119 E N 6.068 126.285 120.200 0.028 0.000 2.174 119 E HA 0.447 4.776 4.350 -0.034 0.000 0.282 119 E C -0.783 175.811 176.600 -0.011 0.000 0.992 119 E CA -0.627 55.770 56.400 -0.004 0.000 0.803 119 E CB 2.409 32.090 29.700 -0.033 0.000 1.090 119 E HN 0.289 nan 8.360 nan 0.000 0.396 120 I N 1.876 122.454 120.570 0.013 0.000 2.377 120 I HA 0.384 4.533 4.170 -0.034 0.000 0.293 120 I C 0.633 176.871 176.117 0.202 0.000 0.987 120 I CA -0.492 60.811 61.300 0.006 0.000 1.185 120 I CB 1.430 39.291 38.000 -0.231 0.000 1.341 120 I HN 0.410 nan 8.210 nan 0.000 0.455 121 G N 5.248 114.173 108.800 0.209 0.000 2.495 121 G HA2 0.638 4.577 3.960 -0.034 0.000 0.318 121 G HA3 0.638 4.577 3.960 -0.034 0.000 0.318 121 G C -1.413 173.534 174.900 0.080 0.000 1.257 121 G CA -0.360 44.874 45.100 0.222 0.000 0.962 121 G HN 0.298 nan 8.290 nan 0.000 0.483 122 V N 0.944 120.842 119.914 -0.027 0.000 2.483 122 V HA 0.685 4.785 4.120 -0.034 0.000 0.297 122 V C 0.015 175.986 176.094 -0.205 0.000 1.027 122 V CA -0.617 61.643 62.300 -0.067 0.000 0.855 122 V CB 1.483 33.308 31.823 0.003 0.000 0.995 122 V HN 0.838 nan 8.190 nan 0.000 0.424 123 T N 4.001 118.431 114.554 -0.206 0.000 2.893 123 T HA 0.459 4.789 4.350 -0.034 0.000 0.291 123 T C 0.714 175.503 174.700 0.149 0.000 1.028 123 T CA -0.685 61.280 62.100 -0.224 0.000 0.995 123 T CB 1.431 69.996 68.868 -0.506 0.000 1.051 123 T HN 0.809 nan 8.240 nan 0.000 0.470 124 R N 2.750 123.303 120.500 0.089 0.000 2.362 124 R HA 0.354 4.673 4.340 -0.034 0.000 0.227 124 R C 0.540 176.867 176.300 0.045 0.000 0.905 124 R CA -0.473 55.686 56.100 0.099 0.000 1.067 124 R CB 0.467 30.621 30.300 -0.243 0.000 1.078 124 R HN 0.384 nan 8.270 nan 0.000 0.516 125 R N 1.236 121.766 120.500 0.050 0.000 2.603 125 R HA 0.253 4.573 4.340 -0.034 0.000 0.231 125 R C -0.408 175.961 176.300 0.116 0.000 1.263 125 R CA -0.870 55.275 56.100 0.075 0.000 1.102 125 R CB 0.504 30.856 30.300 0.086 0.000 1.527 125 R HN 0.095 nan 8.270 nan 0.000 0.554 126 E N 1.385 121.660 120.200 0.124 0.000 2.417 126 E HA -0.074 4.256 4.350 -0.034 0.000 0.261 126 E C 1.302 178.011 176.600 0.182 0.000 1.000 126 E CA -0.120 56.370 56.400 0.150 0.000 0.919 126 E CB 0.897 30.680 29.700 0.139 0.000 0.955 126 E HN 0.451 nan 8.360 nan 0.000 0.455 127 V N 1.699 121.714 119.914 0.167 0.000 2.407 127 V HA -0.293 3.806 4.120 -0.034 0.000 0.248 127 V C 1.491 177.666 176.094 0.135 0.000 1.055 127 V CA 1.701 64.079 62.300 0.129 0.000 1.049 127 V CB -0.671 31.177 31.823 0.043 0.000 0.662 127 V HN 0.685 nan 8.190 nan 0.000 0.455 128 H N 1.054 120.193 119.070 0.115 0.000 2.353 128 H HA -0.049 4.485 4.556 -0.037 0.000 0.300 128 H C 2.559 177.972 175.328 0.141 0.000 1.090 128 H CA 2.331 58.438 56.048 0.098 0.000 1.327 128 H CB -0.687 29.098 29.762 0.037 0.000 1.383 128 H HN 0.451 nan 8.280 nan 0.000 0.508 129 T N -0.126 114.577 114.554 0.250 0.000 2.652 129 T HA -0.260 4.069 4.350 -0.034 0.000 0.267 129 T C 1.710 176.504 174.700 0.157 0.000 1.039 129 T CA 1.771 63.972 62.100 0.168 0.000 1.153 129 T CB -0.643 68.306 68.868 0.136 0.000 0.863 129 T HN 0.386 nan 8.240 nan 0.000 0.428 130 Y N 0.206 120.552 120.300 0.077 0.000 2.145 130 Y HA -0.179 4.353 4.550 -0.030 0.000 0.286 130 Y C 2.320 178.236 175.900 0.028 0.000 1.145 130 Y CA 1.266 59.389 58.100 0.038 0.000 1.148 130 Y CB -0.467 38.020 38.460 0.045 0.000 0.981 130 Y HN 0.293 nan 8.280 nan 0.000 0.507 131 Y N 0.254 120.636 120.300 0.135 0.000 2.081 131 Y HA -0.345 4.183 4.550 -0.036 0.000 0.280 131 Y C 2.026 177.891 175.900 -0.058 0.000 1.163 131 Y CA 2.295 60.408 58.100 0.021 0.000 1.135 131 Y CB -0.523 37.910 38.460 -0.045 0.000 0.970 131 Y HN 0.125 nan 8.280 nan 0.000 0.498 132 L N -0.166 121.172 121.223 0.191 0.000 2.156 132 L HA -0.159 4.160 4.340 -0.034 0.000 0.208 132 L C 2.338 179.156 176.870 -0.086 0.000 1.095 132 L CA 1.322 56.214 54.840 0.087 0.000 0.770 132 L CB -0.552 41.585 42.059 0.129 0.000 0.914 132 L HN 0.266 nan 8.230 nan 0.000 0.439 133 E N 0.316 120.429 120.200 -0.144 0.000 2.070 133 E HA -0.302 4.027 4.350 -0.034 0.000 0.197 133 E C 2.092 178.502 176.600 -0.317 0.000 1.004 133 E CA 1.540 57.797 56.400 -0.239 0.000 0.805 133 E CB -0.002 29.504 29.700 -0.323 0.000 0.744 133 E HN 0.209 nan 8.360 nan 0.000 0.451 134 K N 0.889 121.045 120.400 -0.408 0.000 2.025 134 K HA -0.095 4.205 4.320 -0.034 0.000 0.207 134 K C 1.920 178.317 176.600 -0.339 0.000 1.049 134 K CA 1.361 57.403 56.287 -0.408 0.000 0.933 134 K CB -0.388 31.865 32.500 -0.412 0.000 0.714 134 K HN 0.105 nan 8.250 nan 0.000 0.438 135 A N 0.807 123.405 122.820 -0.370 0.000 1.892 135 A HA -0.261 4.039 4.320 -0.034 0.000 0.218 135 A C 1.893 179.390 177.584 -0.145 0.000 1.188 135 A CA 2.312 54.197 52.037 -0.254 0.000 0.631 135 A CB -1.013 17.874 19.000 -0.188 0.000 0.822 135 A HN 0.599 nan 8.150 nan 0.000 0.447 136 N N -1.084 117.535 118.700 -0.134 0.000 2.331 136 N HA -0.104 4.615 4.740 -0.034 0.000 0.180 136 N C 1.843 177.292 175.510 -0.101 0.000 1.019 136 N CA 1.125 54.121 53.050 -0.090 0.000 0.881 136 N CB -0.068 38.374 38.487 -0.074 0.000 0.972 136 N HN 0.593 nan 8.380 nan 0.000 0.435 137 K N 1.745 122.037 120.400 -0.180 0.000 1.991 137 K HA -0.081 4.218 4.320 -0.034 0.000 0.207 137 K C 2.058 178.561 176.600 -0.161 0.000 1.045 137 K CA 1.074 57.213 56.287 -0.247 0.000 0.937 137 K CB -0.105 32.132 32.500 -0.437 0.000 0.720 137 K HN 0.260 nan 8.250 nan 0.000 0.438 138 I N -0.973 119.507 120.570 -0.149 0.000 2.676 138 I HA -0.059 4.090 4.170 -0.034 0.000 0.259 138 I C -0.243 175.934 176.117 0.101 0.000 1.194 138 I CA 0.677 61.999 61.300 0.036 0.000 1.473 138 I CB -0.375 37.615 38.000 -0.016 0.000 1.096 138 I HN 0.085 nan 8.210 nan 0.000 0.443 139 K N 1.990 122.411 120.400 0.035 0.000 3.490 139 K HA -0.186 4.114 4.320 -0.034 0.000 0.273 139 K C -0.058 176.574 176.600 0.054 0.000 0.916 139 K CA 0.655 56.968 56.287 0.043 0.000 0.718 139 K CB -1.545 30.992 32.500 0.062 0.000 1.477 139 K HN 0.599 nan 8.250 nan 0.000 0.452 140 S N -0.255 115.470 115.700 0.042 0.000 2.538 140 S HA 0.316 4.765 4.470 -0.034 0.000 0.288 140 S C 0.360 174.989 174.600 0.048 0.000 1.108 140 S CA -0.905 57.330 58.200 0.058 0.000 0.971 140 S CB 1.537 64.781 63.200 0.073 0.000 1.041 140 S HN 0.305 nan 8.310 nan 0.000 0.483 141 E N 2.148 122.383 120.200 0.058 0.000 2.474 141 E HA 0.158 4.487 4.350 -0.034 0.000 0.195 141 E C 0.532 177.177 176.600 0.075 0.000 1.039 141 E CA 0.125 56.559 56.400 0.056 0.000 0.881 141 E CB 0.363 30.093 29.700 0.050 0.000 0.970 141 E HN 0.445 nan 8.360 nan 0.000 0.486 142 K N -0.406 120.053 120.400 0.097 0.000 2.436 142 K HA 0.117 4.417 4.320 -0.034 0.000 0.198 142 K C 0.201 176.897 176.600 0.161 0.000 1.174 142 K CA 0.330 56.694 56.287 0.127 0.000 0.951 142 K CB 1.119 33.706 32.500 0.145 0.000 1.040 142 K HN -0.148 nan 8.250 nan 0.000 0.536 143 T N 1.244 115.890 114.554 0.152 0.000 2.814 143 T HA 0.091 4.421 4.350 -0.034 0.000 0.297 143 T C -0.634 174.145 174.700 0.132 0.000 0.956 143 T CA -0.088 62.117 62.100 0.174 0.000 1.123 143 T CB 0.301 69.256 68.868 0.144 0.000 0.902 143 T HN 0.104 nan 8.240 nan 0.000 0.528 144 H N 2.438 121.542 119.070 0.057 0.000 2.652 144 H HA 0.458 4.993 4.556 -0.035 0.000 0.349 144 H C -0.151 175.179 175.328 0.004 0.000 1.099 144 H CA -0.098 55.967 56.048 0.029 0.000 1.417 144 H CB 0.353 30.137 29.762 0.036 0.000 1.457 144 H HN 0.481 nan 8.280 nan 0.000 0.568 145 I N 3.728 124.187 120.570 -0.185 0.000 2.433 145 I HA 0.210 4.359 4.170 -0.034 0.000 0.292 145 I C -0.641 175.468 176.117 -0.013 0.000 1.001 145 I CA -0.396 60.823 61.300 -0.134 0.000 1.119 145 I CB 1.461 39.211 38.000 -0.416 0.000 1.289 145 I HN 0.637 nan 8.210 nan 0.000 0.438 146 H N 6.514 125.555 119.070 -0.048 0.000 2.906 146 H HA 0.498 5.032 4.556 -0.036 0.000 0.324 146 H C -1.267 173.999 175.328 -0.104 0.000 0.973 146 H CA -0.818 55.191 56.048 -0.065 0.000 1.321 146 H CB 1.062 30.841 29.762 0.028 0.000 1.535 146 H HN 0.318 nan 8.280 nan 0.000 0.518 147 I N 5.755 126.402 120.570 0.128 0.000 2.412 147 I HA 0.247 4.397 4.170 -0.034 0.000 0.296 147 I C -0.541 175.490 176.117 -0.142 0.000 0.987 147 I CA -0.479 60.860 61.300 0.064 0.000 1.180 147 I CB 0.774 38.863 38.000 0.149 0.000 1.340 147 I HN 0.505 nan 8.210 nan 0.000 0.455 148 F N 3.045 123.017 119.950 0.037 0.000 2.522 148 F HA 0.514 5.017 4.527 -0.039 0.000 0.324 148 F C 0.599 176.341 175.800 -0.097 0.000 1.077 148 F CA -0.517 57.466 58.000 -0.028 0.000 0.944 148 F CB 2.161 41.087 39.000 -0.123 0.000 1.175 148 F HN 0.478 nan 8.300 nan 0.000 0.468 149 S N 1.014 116.780 115.700 0.111 0.000 2.607 149 S HA 0.494 4.943 4.470 -0.034 0.000 0.303 149 S C 0.078 174.707 174.600 0.048 0.000 1.086 149 S CA -0.646 57.614 58.200 0.101 0.000 0.995 149 S CB 0.886 64.183 63.200 0.161 0.000 1.084 149 S HN 0.468 nan 8.310 nan 0.000 0.507 150 F N 1.162 121.232 119.950 0.200 0.000 2.722 150 F HA 0.040 4.541 4.527 -0.043 0.000 0.298 150 F C 2.625 178.599 175.800 0.290 0.000 1.175 150 F CA 1.085 59.228 58.000 0.238 0.000 1.462 150 F CB -0.424 38.865 39.000 0.481 0.000 1.111 150 F HN 0.873 nan 8.300 nan 0.000 0.592 151 T N -4.426 110.371 114.554 0.404 0.000 3.057 151 T HA 0.392 4.721 4.350 -0.034 0.000 0.254 151 T C 1.904 176.871 174.700 0.445 0.000 1.094 151 T CA 0.697 63.052 62.100 0.425 0.000 1.088 151 T CB 0.354 69.395 68.868 0.288 0.000 0.934 151 T HN 0.365 nan 8.240 nan 0.000 0.497 152 G N 0.859 109.780 108.800 0.202 0.000 2.213 152 G HA2 -0.219 3.721 3.960 -0.034 0.000 0.226 152 G HA3 -0.219 3.721 3.960 -0.034 0.000 0.226 152 G C -0.128 174.848 174.900 0.126 0.000 0.992 152 G CA 0.070 45.253 45.100 0.138 0.000 0.632 152 G HN 0.756 nan 8.290 nan 0.000 0.511 153 E N 1.469 121.750 120.200 0.135 0.000 2.398 153 E HA 0.485 4.814 4.350 -0.034 0.000 0.263 153 E C 0.438 177.080 176.600 0.069 0.000 1.046 153 E CA 0.328 56.785 56.400 0.096 0.000 0.908 153 E CB 0.267 30.031 29.700 0.107 0.000 0.963 153 E HN 0.651 nan 8.360 nan 0.000 0.431 154 E N 3.501 123.717 120.200 0.028 0.000 2.408 154 E HA 0.520 4.850 4.350 -0.034 0.000 0.275 154 E C -1.164 175.441 176.600 0.008 0.000 0.935 154 E CA -0.973 55.413 56.400 -0.023 0.000 0.775 154 E CB 1.729 31.395 29.700 -0.056 0.000 1.277 154 E HN 0.404 nan 8.360 nan 0.000 0.455 155 M N 1.614 121.181 119.600 -0.055 0.000 2.322 155 M HA 0.688 5.147 4.480 -0.034 0.000 0.286 155 M C -2.234 173.871 176.300 -0.324 0.000 1.111 155 M CA -0.359 54.846 55.300 -0.158 0.000 0.941 155 M CB 2.161 34.577 32.600 -0.307 0.000 1.671 155 M HN 0.847 nan 8.290 nan 0.000 0.470 156 A N 2.493 124.914 122.820 -0.666 0.000 2.435 156 A HA 0.775 5.075 4.320 -0.034 0.000 0.304 156 A C -0.580 176.650 177.584 -0.589 0.000 1.064 156 A CA -0.666 50.909 52.037 -0.770 0.000 0.727 156 A CB 1.481 19.628 19.000 -1.422 0.000 1.284 156 A HN 0.727 nan 8.150 nan 0.000 0.415 157 T N 2.531 116.805 114.554 -0.467 0.000 2.866 157 T HA 0.165 4.494 4.350 -0.034 0.000 0.293 157 T C 0.436 174.946 174.700 -0.317 0.000 1.005 157 T CA 1.098 62.947 62.100 -0.419 0.000 1.162 157 T CB -0.251 68.185 68.868 -0.720 0.000 0.968 157 T HN 0.715 nan 8.240 nan 0.000 0.530 158 K N 1.618 121.907 120.400 -0.185 0.000 3.209 158 K HA -0.249 4.050 4.320 -0.034 0.000 0.289 158 K C 0.783 177.331 176.600 -0.086 0.000 1.191 158 K CA 0.440 56.677 56.287 -0.083 0.000 0.851 158 K CB -2.007 30.497 32.500 0.006 0.000 1.242 158 K HN 1.129 nan 8.250 nan 0.000 0.480 159 A N 0.329 123.031 122.820 -0.197 0.000 2.799 159 A HA -0.234 4.065 4.320 -0.034 0.000 0.287 159 A C -0.013 177.519 177.584 -0.086 0.000 1.484 159 A CA 1.481 53.435 52.037 -0.138 0.000 0.813 159 A CB -1.079 17.962 19.000 0.068 0.000 1.009 159 A HN 0.527 nan 8.150 nan 0.000 0.545 160 D N -1.311 118.983 120.400 -0.176 0.000 2.412 160 D HA 0.549 5.169 4.640 -0.034 0.000 0.224 160 D C 0.369 176.599 176.300 -0.116 0.000 1.093 160 D CA -0.354 53.641 54.000 -0.008 0.000 0.850 160 D CB 0.126 40.993 40.800 0.113 0.000 1.046 160 D HN 0.325 nan 8.370 nan 0.000 0.507 161 Y N 2.453 122.785 120.300 0.055 0.000 2.466 161 Y HA 0.026 4.556 4.550 -0.034 0.000 0.272 161 Y C 1.992 178.013 175.900 0.202 0.000 1.169 161 Y CA 0.277 58.405 58.100 0.047 0.000 1.285 161 Y CB 0.313 38.784 38.460 0.018 0.000 1.078 161 Y HN 0.458 nan 8.280 nan 0.000 0.523 162 T N -0.466 114.215 114.554 0.213 0.000 12.763 162 T HA -0.322 4.008 4.350 -0.034 0.000 0.419 162 T C 0.376 175.172 174.700 0.161 0.000 1.443 162 T CA 1.780 63.995 62.100 0.192 0.000 2.376 162 T CB -1.392 67.674 68.868 0.330 0.000 2.832 162 T HN 0.146 nan 8.240 nan 0.000 0.739 163 L N 3.016 124.313 121.223 0.122 0.000 2.421 163 L HA 0.489 4.808 4.340 -0.034 0.000 0.263 163 L C 0.676 177.586 176.870 0.066 0.000 1.122 163 L CA -1.082 53.773 54.840 0.026 0.000 0.804 163 L CB 0.376 42.331 42.059 -0.172 0.000 1.150 163 L HN 0.483 nan 8.230 nan 0.000 0.457 164 D N -0.096 120.324 120.400 0.034 0.000 2.360 164 D HA -0.009 4.610 4.640 -0.034 0.000 0.242 164 D C 0.728 177.044 176.300 0.026 0.000 1.184 164 D CA -0.465 53.554 54.000 0.032 0.000 0.930 164 D CB 0.622 41.433 40.800 0.018 0.000 1.161 164 D HN 0.357 nan 8.370 nan 0.000 0.447 165 E N 0.398 120.608 120.200 0.018 0.000 2.086 165 E HA -0.283 4.047 4.350 -0.034 0.000 0.200 165 E C 1.594 178.199 176.600 0.008 0.000 1.012 165 E CA 1.441 57.846 56.400 0.009 0.000 0.812 165 E CB -0.208 29.491 29.700 -0.002 0.000 0.743 165 E HN 0.784 nan 8.360 nan 0.000 0.453 166 E N 0.346 120.547 120.200 0.001 0.000 2.038 166 E HA -0.186 4.144 4.350 -0.034 0.000 0.195 166 E C 2.165 178.754 176.600 -0.019 0.000 1.000 166 E CA 1.486 57.882 56.400 -0.006 0.000 0.803 166 E CB -0.089 29.607 29.700 -0.006 0.000 0.750 166 E HN 0.128 nan 8.360 nan 0.000 0.448 167 S N 0.127 115.810 115.700 -0.028 0.000 2.370 167 S HA -0.188 4.262 4.470 -0.034 0.000 0.226 167 S C 1.948 176.501 174.600 -0.078 0.000 1.033 167 S CA 1.347 59.510 58.200 -0.062 0.000 1.011 167 S CB -0.219 62.935 63.200 -0.077 0.000 0.852 167 S HN 0.250 nan 8.310 nan 0.000 0.457 168 R N 0.677 121.167 120.500 -0.018 0.000 2.115 168 R HA 0.144 4.464 4.340 -0.034 0.000 0.226 168 R C 2.710 179.023 176.300 0.022 0.000 1.100 168 R CA 1.048 57.184 56.100 0.059 0.000 0.980 168 R CB -0.649 29.777 30.300 0.210 0.000 0.875 168 R HN 0.527 nan 8.270 nan 0.000 0.445 169 A N 1.648 124.471 122.820 0.006 0.000 1.933 169 A HA -0.149 4.151 4.320 -0.034 0.000 0.218 169 A C 2.116 179.670 177.584 -0.050 0.000 1.175 169 A CA 1.031 53.063 52.037 -0.007 0.000 0.628 169 A CB -0.330 18.677 19.000 0.011 0.000 0.814 169 A HN 0.190 nan 8.150 nan 0.000 0.444 170 R N -0.546 119.915 120.500 -0.065 0.000 2.081 170 R HA -0.091 4.229 4.340 -0.034 0.000 0.235 170 R C 2.008 178.217 176.300 -0.153 0.000 1.131 170 R CA 1.620 57.668 56.100 -0.087 0.000 0.960 170 R CB -0.556 29.698 30.300 -0.077 0.000 0.856 170 R HN 0.593 nan 8.270 nan 0.000 0.436 171 I N 1.173 121.608 120.570 -0.224 0.000 2.127 171 I HA -0.325 3.824 4.170 -0.034 0.000 0.241 171 I C 2.173 178.057 176.117 -0.388 0.000 1.075 171 I CA 1.612 62.685 61.300 -0.379 0.000 1.334 171 I CB -0.293 37.303 38.000 -0.672 0.000 1.040 171 I HN 0.124 nan 8.210 nan 0.000 0.405 172 K N 0.095 120.299 120.400 -0.327 0.000 2.152 172 K HA -0.145 4.154 4.320 -0.034 0.000 0.206 172 K C 2.078 178.306 176.600 -0.620 0.000 1.048 172 K CA 1.818 57.834 56.287 -0.451 0.000 0.933 172 K CB -0.363 31.961 32.500 -0.294 0.000 0.721 172 K HN 0.333 nan 8.250 nan 0.000 0.447 173 T N 0.786 115.176 114.554 -0.274 0.000 2.777 173 T HA -0.132 4.197 4.350 -0.034 0.000 0.266 173 T C 1.812 176.471 174.700 -0.068 0.000 1.040 173 T CA 1.377 63.434 62.100 -0.072 0.000 1.141 173 T CB -0.127 68.744 68.868 0.005 0.000 0.868 173 T HN 0.154 nan 8.240 nan 0.000 0.444 174 R N 1.258 121.681 120.500 -0.128 0.000 2.081 174 R HA 0.064 4.383 4.340 -0.034 0.000 0.235 174 R C 2.166 178.408 176.300 -0.096 0.000 1.131 174 R CA 1.364 57.406 56.100 -0.098 0.000 0.960 174 R CB -1.012 29.222 30.300 -0.109 0.000 0.856 174 R HN 0.393 nan 8.270 nan 0.000 0.436 175 L N -0.682 120.398 121.223 -0.238 0.000 2.046 175 L HA -0.134 4.186 4.340 -0.034 0.000 0.208 175 L C 2.287 179.176 176.870 0.031 0.000 1.077 175 L CA 1.541 56.235 54.840 -0.244 0.000 0.747 175 L CB -0.519 41.186 42.059 -0.589 0.000 0.896 175 L HN 0.186 nan 8.230 nan 0.000 0.432 176 F N -0.108 119.850 119.950 0.012 0.000 2.134 176 F HA -0.234 4.292 4.527 -0.001 0.000 0.299 176 F C 2.685 178.468 175.800 -0.027 0.000 1.097 176 F CA 1.185 59.181 58.000 -0.008 0.000 1.264 176 F CB -0.686 38.296 39.000 -0.029 0.000 1.001 176 F HN 0.056 nan 8.300 nan 0.000 0.479 177 T N 0.987 115.635 114.554 0.157 0.000 2.684 177 T HA -0.203 4.126 4.350 -0.034 0.000 0.267 177 T C 1.911 176.655 174.700 0.073 0.000 1.036 177 T CA 1.495 63.639 62.100 0.073 0.000 1.148 177 T CB -0.511 68.373 68.868 0.025 0.000 0.863 177 T HN 0.180 nan 8.240 nan 0.000 0.436 178 I N 0.841 121.483 120.570 0.120 0.000 2.127 178 I HA -0.209 3.940 4.170 -0.034 0.000 0.241 178 I C 2.919 179.113 176.117 0.129 0.000 1.075 178 I CA 1.376 62.795 61.300 0.199 0.000 1.334 178 I CB -0.429 37.780 38.000 0.347 0.000 1.040 178 I HN 0.142 nan 8.210 nan 0.000 0.405 179 R N 1.429 121.988 120.500 0.098 0.000 2.091 179 R HA -0.279 4.041 4.340 -0.034 0.000 0.238 179 R C 2.280 178.376 176.300 -0.341 0.000 1.136 179 R CA 2.455 58.363 56.100 -0.321 0.000 0.959 179 R CB -0.287 29.666 30.300 -0.580 0.000 0.856 179 R HN 0.557 nan 8.270 nan 0.000 0.437 180 Q N -0.106 119.589 119.800 -0.175 0.000 2.123 180 Q HA -0.105 4.214 4.340 -0.034 0.000 0.199 180 Q C 1.756 177.701 176.000 -0.092 0.000 0.966 180 Q CA 1.605 57.316 55.803 -0.154 0.000 0.845 180 Q CB -0.213 28.468 28.738 -0.095 0.000 0.907 180 Q HN 0.249 nan 8.270 nan 0.000 0.439 181 E N 0.628 120.811 120.200 -0.029 0.000 2.077 181 E HA -0.090 4.240 4.350 -0.034 0.000 0.193 181 E C 1.897 178.426 176.600 -0.118 0.000 0.989 181 E CA 1.687 58.118 56.400 0.051 0.000 0.800 181 E CB -0.189 29.679 29.700 0.280 0.000 0.746 181 E HN 0.478 nan 8.360 nan 0.000 0.452 182 M N -0.446 118.932 119.600 -0.369 0.000 2.080 182 M HA -0.214 4.245 4.480 -0.034 0.000 0.260 182 M C 2.333 178.529 176.300 -0.173 0.000 1.068 182 M CA 1.755 56.736 55.300 -0.532 0.000 1.109 182 M CB -0.434 31.933 32.600 -0.388 0.000 1.342 182 M HN 0.206 nan 8.290 nan 0.000 0.405 183 A N -0.591 122.181 122.820 -0.080 0.000 1.908 183 A HA -0.199 4.101 4.320 -0.034 0.000 0.218 183 A C 2.268 179.837 177.584 -0.026 0.000 1.181 183 A CA 2.284 54.313 52.037 -0.014 0.000 0.627 183 A CB -1.023 17.923 19.000 -0.090 0.000 0.818 183 A HN 0.461 nan 8.150 nan 0.000 0.445 184 S N -0.910 114.763 115.700 -0.044 0.000 2.387 184 S HA -0.178 4.272 4.470 -0.034 0.000 0.230 184 S C 1.873 176.468 174.600 -0.008 0.000 1.035 184 S CA 1.766 59.955 58.200 -0.019 0.000 1.014 184 S CB -0.223 62.975 63.200 -0.004 0.000 0.836 184 S HN 0.647 nan 8.310 nan 0.000 0.466 185 R N -0.623 119.862 120.500 -0.025 0.000 2.393 185 R HA 0.258 4.577 4.340 -0.034 0.000 0.244 185 R C 1.264 177.555 176.300 -0.015 0.000 0.920 185 R CA 0.523 56.615 56.100 -0.012 0.000 1.076 185 R CB 0.388 30.682 30.300 -0.011 0.000 1.119 185 R HN 0.390 nan 8.270 nan 0.000 0.524 186 G N 0.717 109.513 108.800 -0.007 0.000 2.143 186 G HA2 -0.229 3.711 3.960 -0.034 0.000 0.248 186 G HA3 -0.229 3.711 3.960 -0.034 0.000 0.248 186 G C 0.446 175.352 174.900 0.010 0.000 0.991 186 G CA -0.175 44.933 45.100 0.014 0.000 0.689 186 G HN 0.160 nan 8.290 nan 0.000 0.522 187 L N -0.801 120.410 121.223 -0.019 0.000 2.513 187 L HA 0.324 4.643 4.340 -0.034 0.000 0.222 187 L C 2.247 179.132 176.870 0.025 0.000 1.096 187 L CA 0.752 55.562 54.840 -0.049 0.000 0.857 187 L CB -0.990 40.941 42.059 -0.215 0.000 1.026 187 L HN 0.616 nan 8.230 nan 0.000 0.469 188 W N 0.662 121.896 121.300 -0.110 0.000 2.409 188 W HA -0.188 4.462 4.660 -0.017 0.000 0.299 188 W C 1.862 178.384 176.519 0.005 0.000 1.203 188 W CA 1.058 58.372 57.345 -0.053 0.000 1.298 188 W CB 0.138 29.556 29.460 -0.070 0.000 1.127 188 W HN 0.202 nan 8.180 nan 0.000 0.528 189 D N 0.090 120.465 120.400 -0.041 0.000 2.127 189 D HA -0.239 4.381 4.640 -0.034 0.000 0.190 189 D C 2.267 178.432 176.300 -0.226 0.000 1.000 189 D CA 2.317 56.233 54.000 -0.140 0.000 0.839 189 D CB -0.552 40.238 40.800 -0.017 0.000 0.955 189 D HN 0.128 nan 8.370 nan 0.000 0.446 190 S N -1.041 114.577 115.700 -0.136 0.000 2.368 190 S HA -0.160 4.289 4.470 -0.034 0.000 0.224 190 S C 1.966 176.457 174.600 -0.182 0.000 1.029 190 S CA 0.755 58.881 58.200 -0.123 0.000 0.988 190 S CB -0.584 62.590 63.200 -0.044 0.000 0.838 190 S HN 0.284 nan 8.310 nan 0.000 0.462 191 F N 3.096 122.836 119.950 -0.350 0.000 2.095 191 F HA -0.066 4.434 4.527 -0.045 0.000 0.298 191 F C 2.443 177.881 175.800 -0.603 0.000 1.104 191 F CA 2.135 59.889 58.000 -0.411 0.000 1.232 191 F CB -0.576 38.181 39.000 -0.403 0.000 0.987 191 F HN 0.188 nan 8.300 nan 0.000 0.475 192 R N 0.239 120.128 120.500 -1.019 0.000 2.152 192 R HA -0.149 4.171 4.340 -0.034 0.000 0.232 192 R C 1.671 177.615 176.300 -0.593 0.000 1.117 192 R CA 1.752 57.196 56.100 -1.093 0.000 0.981 192 R CB -0.289 29.177 30.300 -1.391 0.000 0.870 192 R HN 0.470 nan 8.270 nan 0.000 0.451 193 Q N -0.454 119.081 119.800 -0.442 0.000 2.319 193 Q HA 0.053 4.373 4.340 -0.034 0.000 0.202 193 Q C 0.975 176.841 176.000 -0.224 0.000 0.896 193 Q CA 0.710 56.355 55.803 -0.263 0.000 0.942 193 Q CB 1.089 29.715 28.738 -0.186 0.000 1.083 193 Q HN 0.353 nan 8.270 nan 0.000 0.510 194 S N -0.785 114.744 115.700 -0.286 0.000 2.554 194 S HA 0.105 4.554 4.470 -0.034 0.000 0.226 194 S C 0.225 174.711 174.600 -0.190 0.000 0.980 194 S CA -0.475 57.603 58.200 -0.203 0.000 0.939 194 S CB 0.244 63.342 63.200 -0.170 0.000 0.832 194 S HN 0.228 nan 8.310 nan 0.000 0.486 195 E N 2.483 122.551 120.200 -0.221 0.000 2.259 195 E HA 0.282 4.611 4.350 -0.034 0.000 0.281 195 E C 0.045 176.599 176.600 -0.078 0.000 1.037 195 E CA -0.628 55.681 56.400 -0.152 0.000 0.854 195 E CB 0.625 30.231 29.700 -0.157 0.000 1.051 195 E HN 0.604 nan 8.360 nan 0.000 0.409 196 R N 2.286 122.754 120.500 -0.053 0.000 2.828 196 R HA 0.608 4.928 4.340 -0.034 0.000 0.264 196 R C 0.162 176.445 176.300 -0.029 0.000 1.022 196 R CA -0.693 55.383 56.100 -0.039 0.000 1.021 196 R CB 0.833 31.107 30.300 -0.043 0.000 1.163 196 R HN 0.412 nan 8.270 nan 0.000 0.494 197 G N 1.518 110.294 108.800 -0.041 0.000 2.484 197 G HA2 0.062 4.002 3.960 -0.034 0.000 0.235 197 G HA3 0.062 4.002 3.960 -0.034 0.000 0.235 197 G C -0.004 174.842 174.900 -0.091 0.000 1.282 197 G CA -0.546 44.510 45.100 -0.073 0.000 0.857 197 G HN 0.741 nan 8.290 nan 0.000 0.571 198 E N 0.000 120.119 120.200 -0.136 0.000 2.725 198 E HA 0.000 4.330 4.350 -0.034 0.000 0.291 198 E CA 0.000 56.311 56.400 -0.148 0.000 0.976 198 E CB 0.000 29.573 29.700 -0.212 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440