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 1z7x_1_Z DATA FIRST_RESID 2 DATA SEQUENCE ESRAKKFQRQ HMDSDSSPSS SSTYcNQMMR RRNMTQGRcK PVNTFVHEPL DATA SEQUENCE VDVQNVcFQE KVTcKNGQGN cYKSNSSMHI TDcRLTNGSR YPNcAYRTSP DATA SEQUENCE KERHIIVAcE GSPYVPVHFD ASVEDS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.622 176.600 0.037 0.000 1.382 2 E CA 0.000 56.419 56.400 0.031 0.000 0.976 2 E CB 0.000 29.718 29.700 0.029 0.000 0.812 3 S N 3.364 119.089 115.700 0.043 0.000 2.600 3 S HA 0.274 4.744 4.470 -0.000 0.000 0.265 3 S C 1.108 175.746 174.600 0.063 0.000 1.325 3 S CA -0.404 57.824 58.200 0.047 0.000 1.002 3 S CB 1.322 64.549 63.200 0.045 0.000 0.921 3 S HN 0.670 nan 8.310 nan 0.000 0.554 4 R N 1.079 121.617 120.500 0.063 0.000 2.127 4 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 4 R C 2.480 178.855 176.300 0.125 0.000 1.134 4 R CA 1.346 57.498 56.100 0.087 0.000 0.975 4 R CB -1.079 29.261 30.300 0.067 0.000 0.865 4 R HN 0.792 nan 8.270 nan 0.000 0.447 5 A N 1.896 124.772 122.820 0.093 0.000 1.898 5 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 5 A C 1.937 179.626 177.584 0.175 0.000 1.181 5 A CA 1.364 53.467 52.037 0.109 0.000 0.620 5 A CB -0.187 18.844 19.000 0.051 0.000 0.819 5 A HN 0.187 nan 8.150 nan 0.000 0.442 6 K N -0.121 120.353 120.400 0.123 0.000 2.097 6 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 6 K C 2.084 178.748 176.600 0.108 0.000 1.050 6 K CA 1.360 57.713 56.287 0.110 0.000 0.938 6 K CB -0.109 32.435 32.500 0.072 0.000 0.718 6 K HN 0.472 nan 8.250 nan 0.000 0.442 7 K N 0.479 120.944 120.400 0.108 0.000 2.044 7 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 7 K C 1.978 178.640 176.600 0.104 0.000 1.049 7 K CA 1.631 57.971 56.287 0.088 0.000 0.927 7 K CB -0.201 32.358 32.500 0.098 0.000 0.713 7 K HN 0.097 nan 8.250 nan 0.000 0.443 8 F N 1.924 121.921 119.950 0.078 0.000 2.134 8 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 8 F C 2.180 178.049 175.800 0.115 0.000 1.097 8 F CA 1.631 59.722 58.000 0.151 0.000 1.264 8 F CB -0.142 38.944 39.000 0.142 0.000 1.001 8 F HN 0.136 nan 8.300 nan 0.000 0.479 9 Q N -0.053 119.882 119.800 0.224 0.000 2.050 9 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 9 Q C 2.400 178.395 176.000 -0.009 0.000 0.980 9 Q CA 1.875 57.747 55.803 0.115 0.000 0.840 9 Q CB -0.398 28.436 28.738 0.159 0.000 0.898 9 Q HN 0.439 nan 8.270 nan 0.000 0.424 10 R N 0.813 121.304 120.500 -0.014 0.000 2.083 10 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 10 R C 1.968 178.190 176.300 -0.129 0.000 1.137 10 R CA 1.784 57.860 56.100 -0.040 0.000 0.951 10 R CB 0.040 30.322 30.300 -0.030 0.000 0.851 10 R HN 0.318 nan 8.270 nan 0.000 0.434 11 Q N -1.699 117.903 119.800 -0.331 0.000 2.331 11 Q HA -0.050 4.290 4.340 -0.000 0.000 0.203 11 Q C 0.884 176.180 176.000 -1.173 0.000 0.944 11 Q CA 0.748 56.124 55.803 -0.710 0.000 0.892 11 Q CB 0.517 28.744 28.738 -0.851 0.000 0.983 11 Q HN 0.575 nan 8.270 nan 0.000 0.482 12 H N -2.069 116.659 119.070 -0.570 0.000 3.440 12 H HA 0.241 4.797 4.556 -0.000 0.000 0.259 12 H C -0.002 175.132 175.328 -0.325 0.000 1.120 12 H CA -0.012 55.603 56.048 -0.720 0.000 1.191 12 H CB 0.933 30.047 29.762 -1.079 0.000 1.537 12 H HN 0.089 nan 8.280 nan 0.000 0.547 13 M N 1.464 121.040 119.600 -0.041 0.000 2.157 13 M HA 0.213 4.693 4.480 -0.000 0.000 0.354 13 M C -0.480 175.921 176.300 0.168 0.000 1.170 13 M CA -0.131 55.224 55.300 0.090 0.000 1.060 13 M CB 1.469 34.132 32.600 0.105 0.000 1.615 13 M HN -0.027 nan 8.290 nan 0.000 0.460 14 D N 1.087 121.583 120.400 0.161 0.000 2.621 14 D HA 0.304 4.944 4.640 -0.000 0.000 0.274 14 D C 0.348 176.774 176.300 0.210 0.000 1.215 14 D CA 0.025 54.124 54.000 0.165 0.000 0.810 14 D CB 0.743 41.644 40.800 0.168 0.000 1.248 14 D HN 0.426 nan 8.370 nan 0.000 0.517 15 S N 0.304 116.092 115.700 0.146 0.000 2.382 15 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 15 S C 1.234 175.903 174.600 0.115 0.000 1.027 15 S CA 0.826 59.108 58.200 0.137 0.000 0.991 15 S CB 0.159 63.423 63.200 0.107 0.000 0.823 15 S HN 0.440 nan 8.310 nan 0.000 0.469 16 D N 1.726 122.178 120.400 0.086 0.000 2.234 16 D HA 0.024 4.664 4.640 -0.000 0.000 0.205 16 D C 1.121 177.430 176.300 0.016 0.000 0.962 16 D CA 0.436 54.462 54.000 0.044 0.000 0.855 16 D CB -0.269 40.548 40.800 0.030 0.000 0.951 16 D HN 0.465 nan 8.370 nan 0.000 0.500 17 S N -0.358 115.359 115.700 0.028 0.000 2.601 17 S HA 0.241 4.711 4.470 -0.000 0.000 0.271 17 S C 0.391 174.849 174.600 -0.237 0.000 1.305 17 S CA -0.826 57.329 58.200 -0.076 0.000 1.022 17 S CB 1.869 65.051 63.200 -0.031 0.000 0.940 17 S HN 0.005 nan 8.310 nan 0.000 0.525 18 S N 1.939 117.474 115.700 -0.274 0.000 2.558 18 S HA 0.159 4.629 4.470 -0.000 0.000 0.291 18 S C -1.480 172.766 174.600 -0.590 0.000 1.306 18 S CA -1.021 56.979 58.200 -0.334 0.000 1.056 18 S CB -0.046 63.007 63.200 -0.246 0.000 0.836 18 S HN 0.645 nan 8.310 nan 0.000 0.504 19 P HA 0.016 nan 4.420 nan 0.000 0.220 19 P C 0.101 177.185 177.300 -0.360 0.000 1.148 19 P CA 0.733 63.552 63.100 -0.467 0.000 0.803 19 P CB 0.064 31.436 31.700 -0.546 0.000 0.782 20 S N 0.137 115.649 115.700 -0.312 0.000 3.965 20 S HA 0.195 4.665 4.470 -0.000 0.000 0.195 20 S C 0.198 174.657 174.600 -0.234 0.000 1.449 20 S CA -0.204 57.871 58.200 -0.208 0.000 0.965 20 S CB -0.965 62.147 63.200 -0.147 0.000 1.459 20 S HN 0.056 nan 8.310 nan 0.000 0.476 21 S N 2.921 118.427 115.700 -0.322 0.000 2.552 21 S HA 0.136 4.606 4.470 -0.000 0.000 0.289 21 S C 0.929 175.448 174.600 -0.135 0.000 1.304 21 S CA -0.566 57.411 58.200 -0.372 0.000 1.063 21 S CB 0.527 63.360 63.200 -0.611 0.000 0.848 21 S HN 0.758 nan 8.310 nan 0.000 0.499 22 S N 1.927 117.598 115.700 -0.048 0.000 2.655 22 S HA 0.211 4.681 4.470 -0.000 0.000 0.265 22 S C 1.462 176.099 174.600 0.060 0.000 1.240 22 S CA -0.184 58.021 58.200 0.008 0.000 0.986 22 S CB 0.707 63.919 63.200 0.019 0.000 0.985 22 S HN 0.771 nan 8.310 nan 0.000 0.562 23 S N -0.296 115.435 115.700 0.052 0.000 2.469 23 S HA -0.095 4.375 4.470 -0.000 0.000 0.238 23 S C 1.506 176.160 174.600 0.090 0.000 0.998 23 S CA 1.077 59.318 58.200 0.068 0.000 0.957 23 S CB -1.361 61.867 63.200 0.046 0.000 0.764 23 S HN 1.041 nan 8.310 nan 0.000 0.514 24 T N -2.815 111.791 114.554 0.086 0.000 3.069 24 T HA 0.207 4.557 4.350 -0.000 0.000 0.252 24 T C 1.213 175.959 174.700 0.078 0.000 1.053 24 T CA -0.169 61.974 62.100 0.072 0.000 0.964 24 T CB -0.613 68.277 68.868 0.038 0.000 1.005 24 T HN 0.416 nan 8.240 nan 0.000 0.532 25 Y N 1.563 121.851 120.300 -0.021 0.000 2.097 25 Y HA -0.159 4.391 4.550 -0.000 0.000 0.282 25 Y C 2.443 178.299 175.900 -0.074 0.000 1.152 25 Y CA 1.247 59.312 58.100 -0.059 0.000 1.136 25 Y CB -0.845 37.580 38.460 -0.059 0.000 0.975 25 Y HN 0.316 nan 8.280 nan 0.000 0.498 26 c N 1.136 119.762 118.600 0.043 0.000 2.429 26 c HA -0.193 4.376 4.570 -0.000 0.000 0.277 26 c C 2.510 176.510 174.090 -0.151 0.000 1.262 26 c CA 1.275 57.550 56.329 -0.091 0.000 1.733 26 c CB -1.421 41.149 42.510 0.100 0.000 2.010 26 c HN 0.652 nan 8.230 nan 0.000 0.483 27 N N 0.603 119.315 118.700 0.021 0.000 2.061 27 N HA -0.200 4.540 4.740 -0.000 0.000 0.193 27 N C 1.795 177.276 175.510 -0.048 0.000 1.030 27 N CA 1.375 54.470 53.050 0.075 0.000 0.856 27 N CB -0.693 37.846 38.487 0.086 0.000 1.023 27 N HN 0.694 nan 8.380 nan 0.000 0.424 28 Q N -0.393 119.326 119.800 -0.134 0.000 2.016 28 Q HA -0.037 4.303 4.340 -0.000 0.000 0.200 28 Q C 1.682 177.522 176.000 -0.266 0.000 0.978 28 Q CA 1.049 56.745 55.803 -0.179 0.000 0.833 28 Q CB 0.085 28.706 28.738 -0.195 0.000 0.895 28 Q HN 0.182 nan 8.270 nan 0.000 0.427 29 M N -0.257 119.061 119.600 -0.470 0.000 2.200 29 M HA -0.086 4.394 4.480 -0.000 0.000 0.265 29 M C 2.093 178.221 176.300 -0.286 0.000 1.066 29 M CA 1.093 56.048 55.300 -0.575 0.000 1.127 29 M CB -0.718 31.137 32.600 -1.241 0.000 1.379 29 M HN 0.322 nan 8.290 nan 0.000 0.420 30 M N -0.871 118.583 119.600 -0.244 0.000 2.159 30 M HA -0.163 4.317 4.480 -0.000 0.000 0.263 30 M C 2.178 178.428 176.300 -0.084 0.000 1.063 30 M CA 1.500 56.687 55.300 -0.188 0.000 1.110 30 M CB -1.245 31.009 32.600 -0.577 0.000 1.374 30 M HN 0.243 nan 8.290 nan 0.000 0.411 31 R N 0.015 120.471 120.500 -0.073 0.000 2.062 31 R HA -0.045 4.295 4.340 -0.000 0.000 0.229 31 R C 2.338 178.613 176.300 -0.043 0.000 1.128 31 R CA 1.244 57.328 56.100 -0.027 0.000 0.960 31 R CB 0.024 30.313 30.300 -0.018 0.000 0.855 31 R HN 0.246 nan 8.270 nan 0.000 0.432 32 R N -0.300 120.151 120.500 -0.082 0.000 2.120 32 R HA -0.025 4.315 4.340 -0.000 0.000 0.234 32 R C 1.346 177.612 176.300 -0.056 0.000 1.123 32 R CA 1.006 57.060 56.100 -0.078 0.000 0.975 32 R CB 0.023 30.252 30.300 -0.119 0.000 0.866 32 R HN 0.050 nan 8.270 nan 0.000 0.446 33 R N 0.586 121.057 120.500 -0.049 0.000 2.391 33 R HA 0.127 4.467 4.340 -0.000 0.000 0.249 33 R C -0.267 176.020 176.300 -0.023 0.000 0.957 33 R CA -0.065 56.024 56.100 -0.019 0.000 1.093 33 R CB -0.848 29.479 30.300 0.044 0.000 1.156 33 R HN 0.383 nan 8.270 nan 0.000 0.526 34 N N 0.287 118.978 118.700 -0.016 0.000 2.754 34 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 34 N C -0.001 175.507 175.510 -0.003 0.000 1.093 34 N CA 0.466 53.515 53.050 -0.003 0.000 0.699 34 N CB -0.704 37.781 38.487 -0.004 0.000 1.016 34 N HN 0.212 nan 8.380 nan 0.000 0.552 35 M N -0.162 119.436 119.600 -0.003 0.000 2.484 35 M HA 0.062 4.542 4.480 -0.000 0.000 0.307 35 M C 0.896 177.240 176.300 0.073 0.000 1.149 35 M CA 0.402 55.702 55.300 -0.001 0.000 0.972 35 M CB 0.503 33.063 32.600 -0.065 0.000 1.400 35 M HN 0.261 nan 8.290 nan 0.000 0.508 36 T N -3.349 111.269 114.554 0.106 0.000 3.339 36 T HA 0.327 4.677 4.350 -0.000 0.000 0.292 36 T C -0.026 174.829 174.700 0.258 0.000 1.012 36 T CA -0.470 61.750 62.100 0.200 0.000 0.937 36 T CB 0.130 69.121 68.868 0.204 0.000 1.164 36 T HN 0.198 nan 8.240 nan 0.000 0.509 37 Q N 0.646 120.541 119.800 0.157 0.000 2.314 37 Q HA 0.553 4.893 4.340 -0.000 0.000 0.259 37 Q C 1.181 177.195 176.000 0.023 0.000 0.951 37 Q CA 0.184 56.075 55.803 0.146 0.000 0.909 37 Q CB 1.351 30.136 28.738 0.077 0.000 1.236 37 Q HN 0.552 nan 8.270 nan 0.000 0.444 38 G N 2.917 111.683 108.800 -0.057 0.000 3.329 38 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 38 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 38 G C 0.094 174.407 174.900 -0.978 0.000 1.358 38 G CA -0.236 44.623 45.100 -0.402 0.000 0.856 38 G HN 0.457 nan 8.290 nan 0.000 0.551 39 R N -0.239 119.947 120.500 -0.525 0.000 2.698 39 R HA 0.525 4.865 4.340 -0.000 0.000 0.275 39 R C -0.421 175.861 176.300 -0.031 0.000 1.001 39 R CA -0.195 55.679 56.100 -0.377 0.000 0.896 39 R CB 1.049 31.227 30.300 -0.202 0.000 1.218 39 R HN 0.439 nan 8.270 nan 0.000 0.462 40 c N 2.314 120.985 118.600 0.119 0.000 2.627 40 c HA 0.149 4.719 4.570 -0.000 0.000 0.404 40 c C 1.163 175.342 174.090 0.149 0.000 1.340 40 c CA -0.464 55.981 56.329 0.193 0.000 1.758 40 c CB -0.681 41.914 42.510 0.141 0.000 2.501 40 c HN 0.540 nan 8.230 nan 0.000 0.588 41 K N 5.753 126.263 120.400 0.184 0.000 2.447 41 K HA 0.046 4.366 4.320 -0.000 0.000 0.281 41 K C -1.132 175.591 176.600 0.204 0.000 1.031 41 K CA -0.676 55.692 56.287 0.135 0.000 1.019 41 K CB 0.774 33.314 32.500 0.067 0.000 0.918 41 K HN 0.437 nan 8.250 nan 0.000 0.476 42 P HA -0.088 nan 4.420 nan 0.000 0.220 42 P C -0.060 177.338 177.300 0.162 0.000 1.152 42 P CA 0.493 63.663 63.100 0.118 0.000 0.812 42 P CB 0.341 32.079 31.700 0.063 0.000 0.792 43 V N -0.778 119.212 119.914 0.127 0.000 2.932 43 V HA 0.649 4.769 4.120 -0.000 0.000 0.307 43 V C -1.727 174.375 176.094 0.012 0.000 1.147 43 V CA -0.674 61.685 62.300 0.099 0.000 0.951 43 V CB 2.329 34.196 31.823 0.073 0.000 1.031 43 V HN -0.016 nan 8.190 nan 0.000 0.426 44 N N 1.845 120.506 118.700 -0.065 0.000 2.484 44 N HA 0.685 5.425 4.740 -0.000 0.000 0.269 44 N C -1.477 173.835 175.510 -0.331 0.000 1.237 44 N CA -0.253 52.655 53.050 -0.236 0.000 0.838 44 N CB 2.748 40.996 38.487 -0.398 0.000 1.593 44 N HN 0.639 nan 8.380 nan 0.000 0.485 45 T N 1.801 116.030 114.554 -0.542 0.000 2.824 45 T HA 0.531 4.881 4.350 -0.000 0.000 0.282 45 T C -1.133 173.115 174.700 -0.755 0.000 0.993 45 T CA -0.223 61.498 62.100 -0.632 0.000 0.967 45 T CB 0.232 68.498 68.868 -1.003 0.000 0.960 45 T HN 0.247 nan 8.240 nan 0.000 0.441 46 F N 1.645 121.421 119.950 -0.290 0.000 2.422 46 F HA 0.584 5.111 4.527 -0.000 0.000 0.333 46 F C 0.128 175.677 175.800 -0.419 0.000 1.095 46 F CA -0.992 56.835 58.000 -0.288 0.000 1.038 46 F CB 1.380 40.303 39.000 -0.128 0.000 1.156 46 F HN 0.168 nan 8.300 nan 0.000 0.483 47 V N 2.689 122.517 119.914 -0.142 0.000 2.370 47 V HA 0.216 4.336 4.120 -0.000 0.000 0.283 47 V C -0.581 175.424 176.094 -0.149 0.000 1.023 47 V CA -0.921 61.304 62.300 -0.125 0.000 0.857 47 V CB 0.931 32.801 31.823 0.078 0.000 0.985 47 V HN 0.677 nan 8.190 nan 0.000 0.443 48 H N 3.296 122.448 119.070 0.136 0.000 2.588 48 H HA 0.487 5.043 4.556 -0.000 0.000 0.223 48 H C -0.233 175.171 175.328 0.126 0.000 1.804 48 H CA -0.267 55.841 56.048 0.100 0.000 1.269 48 H CB 0.144 29.925 29.762 0.032 0.000 1.670 48 H HN 0.532 nan 8.280 nan 0.000 0.539 49 E N 1.045 121.356 120.200 0.185 0.000 2.383 49 E HA 0.285 4.635 4.350 -0.000 0.000 0.275 49 E C -2.728 173.952 176.600 0.132 0.000 0.918 49 E CA -2.653 53.842 56.400 0.158 0.000 0.764 49 E CB 1.748 31.532 29.700 0.140 0.000 1.252 49 E HN 0.139 nan 8.360 nan 0.000 0.449 50 P HA -0.016 nan 4.420 nan 0.000 0.266 50 P C 1.068 178.433 177.300 0.108 0.000 1.195 50 P CA -0.226 62.932 63.100 0.097 0.000 0.768 50 P CB 0.538 32.284 31.700 0.077 0.000 0.838 51 L N 5.663 126.952 121.223 0.109 0.000 2.051 51 L HA -0.215 4.125 4.340 -0.000 0.000 0.214 51 L C 1.928 178.864 176.870 0.109 0.000 1.076 51 L CA 2.081 56.996 54.840 0.125 0.000 0.758 51 L CB -1.292 40.837 42.059 0.117 0.000 0.890 51 L HN 0.307 nan 8.230 nan 0.000 0.433 52 V N -3.620 116.345 119.914 0.085 0.000 2.568 52 V HA -0.220 3.900 4.120 -0.000 0.000 0.253 52 V C 2.106 178.247 176.094 0.078 0.000 1.072 52 V CA 1.927 64.271 62.300 0.073 0.000 1.084 52 V CB -1.113 30.740 31.823 0.050 0.000 0.676 52 V HN 0.388 nan 8.190 nan 0.000 0.469 53 D N 0.801 121.252 120.400 0.084 0.000 2.123 53 D HA -0.053 4.587 4.640 -0.000 0.000 0.200 53 D C 2.264 178.621 176.300 0.095 0.000 0.976 53 D CA 1.593 55.643 54.000 0.084 0.000 0.831 53 D CB -0.206 40.643 40.800 0.083 0.000 0.974 53 D HN 0.463 nan 8.370 nan 0.000 0.469 54 V N 0.918 120.901 119.914 0.115 0.000 2.379 54 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 54 V C 2.402 178.533 176.094 0.062 0.000 1.044 54 V CA 1.377 63.749 62.300 0.122 0.000 1.036 54 V CB -0.571 31.382 31.823 0.217 0.000 0.664 54 V HN 0.172 nan 8.190 nan 0.000 0.453 55 Q N 0.287 120.130 119.800 0.073 0.000 2.135 55 Q HA -0.283 4.056 4.340 -0.000 0.000 0.204 55 Q C 2.166 178.262 176.000 0.160 0.000 0.981 55 Q CA 1.949 57.794 55.803 0.070 0.000 0.856 55 Q CB -0.392 28.407 28.738 0.101 0.000 0.902 55 Q HN 0.706 nan 8.270 nan 0.000 0.425 56 N N 0.093 118.891 118.700 0.163 0.000 2.364 56 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 56 N C 1.407 177.039 175.510 0.202 0.000 1.022 56 N CA 0.717 53.904 53.050 0.229 0.000 0.883 56 N CB 0.079 38.635 38.487 0.115 0.000 0.965 56 N HN 0.007 nan 8.380 nan 0.000 0.438 57 V N -0.128 119.831 119.914 0.075 0.000 2.469 57 V HA -0.287 3.833 4.120 -0.000 0.000 0.251 57 V C 2.206 178.208 176.094 -0.153 0.000 1.064 57 V CA 1.389 63.696 62.300 0.012 0.000 1.066 57 V CB -0.892 30.940 31.823 0.014 0.000 0.667 57 V HN 0.526 nan 8.190 nan 0.000 0.461 58 c N -0.352 118.016 118.600 -0.386 0.000 2.430 58 c HA -0.058 4.512 4.570 -0.000 0.000 0.288 58 c C 1.758 175.038 174.090 -1.350 0.000 1.448 58 c CA 0.550 56.261 56.329 -1.030 0.000 1.784 58 c CB -1.774 40.076 42.510 -1.100 0.000 1.776 58 c HN 0.591 nan 8.230 nan 0.000 0.547 59 F N -0.203 119.565 119.950 -0.304 0.000 2.698 59 F HA 0.225 4.752 4.527 -0.000 0.000 0.304 59 F C 1.356 177.117 175.800 -0.064 0.000 1.108 59 F CA -0.246 57.654 58.000 -0.167 0.000 1.263 59 F CB -0.325 38.624 39.000 -0.085 0.000 1.013 59 F HN 0.278 nan 8.300 nan 0.000 0.532 60 Q N -0.069 119.771 119.800 0.066 0.000 3.058 60 Q HA 0.198 4.538 4.340 -0.000 0.000 0.200 60 Q C -0.031 176.099 176.000 0.217 0.000 1.157 60 Q CA -0.905 54.982 55.803 0.140 0.000 0.438 60 Q CB 0.374 29.184 28.738 0.119 0.000 5.373 60 Q HN 0.127 nan 8.270 nan 0.000 0.311 61 E N 2.021 122.326 120.200 0.174 0.000 2.217 61 E HA 0.017 4.366 4.350 -0.000 0.000 0.279 61 E C -0.849 175.820 176.600 0.114 0.000 1.068 61 E CA 0.016 56.492 56.400 0.127 0.000 0.882 61 E CB 0.544 30.269 29.700 0.041 0.000 1.039 61 E HN 0.158 nan 8.360 nan 0.000 0.418 62 K N 3.778 124.212 120.400 0.055 0.000 2.412 62 K HA 0.133 4.453 4.320 -0.000 0.000 0.281 62 K C -0.451 176.021 176.600 -0.213 0.000 1.027 62 K CA -0.268 55.870 56.287 -0.249 0.000 0.989 62 K CB 0.625 33.026 32.500 -0.164 0.000 0.935 62 K HN 0.416 nan 8.250 nan 0.000 0.475 63 V N 0.084 119.819 119.914 -0.299 0.000 3.114 63 V HA 0.411 4.531 4.120 -0.000 0.000 0.308 63 V C -0.388 175.587 176.094 -0.199 0.000 1.168 63 V CA -1.039 61.148 62.300 -0.189 0.000 1.015 63 V CB 1.724 33.463 31.823 -0.139 0.000 1.050 63 V HN 0.681 nan 8.190 nan 0.000 0.433 64 T N 1.899 116.372 114.554 -0.133 0.000 2.901 64 T HA 0.286 4.635 4.350 -0.000 0.000 0.301 64 T C 0.301 174.940 174.700 -0.102 0.000 1.012 64 T CA 0.051 62.084 62.100 -0.111 0.000 1.135 64 T CB 0.214 69.036 68.868 -0.077 0.000 0.936 64 T HN 0.973 nan 8.240 nan 0.000 0.539 65 c N 3.548 122.091 118.600 -0.096 0.000 2.657 65 c HA 0.148 4.718 4.570 -0.000 0.000 0.404 65 c C 2.419 176.484 174.090 -0.042 0.000 1.291 65 c CA -0.676 55.614 56.329 -0.065 0.000 2.218 65 c CB 0.114 42.583 42.510 -0.068 0.000 2.687 65 c HN 1.051 nan 8.230 nan 0.000 0.634 66 K N 2.184 122.576 120.400 -0.013 0.000 2.089 66 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 66 K C 1.537 178.128 176.600 -0.015 0.000 1.048 66 K CA 2.493 58.778 56.287 -0.003 0.000 0.926 66 K CB -0.212 32.307 32.500 0.032 0.000 0.714 66 K HN 0.878 nan 8.250 nan 0.000 0.448 67 N N -0.678 118.005 118.700 -0.029 0.000 2.449 67 N HA 0.008 4.748 4.740 -0.000 0.000 0.191 67 N C 0.952 176.438 175.510 -0.041 0.000 1.161 67 N CA 1.077 54.105 53.050 -0.037 0.000 0.863 67 N CB 0.438 38.893 38.487 -0.054 0.000 0.980 67 N HN 0.451 nan 8.380 nan 0.000 0.458 68 G N -0.542 108.232 108.800 -0.044 0.000 2.195 68 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.246 68 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.246 68 G C -0.105 174.764 174.900 -0.052 0.000 0.984 68 G CA 0.200 45.274 45.100 -0.044 0.000 0.633 68 G HN 0.569 nan 8.290 nan 0.000 0.525 69 Q N -0.083 119.681 119.800 -0.061 0.000 2.474 69 Q HA 0.441 4.781 4.340 -0.000 0.000 0.256 69 Q C 1.747 177.699 176.000 -0.080 0.000 1.048 69 Q CA 0.735 56.500 55.803 -0.065 0.000 0.922 69 Q CB 0.526 29.221 28.738 -0.071 0.000 1.288 69 Q HN 0.393 nan 8.270 nan 0.000 0.484 70 G N 1.263 110.017 108.800 -0.078 0.000 2.545 70 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.212 70 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.212 70 G C 0.437 175.230 174.900 -0.179 0.000 1.144 70 G CA 0.043 45.080 45.100 -0.105 0.000 0.813 70 G HN 0.774 nan 8.290 nan 0.000 0.531 71 N N 0.752 119.371 118.700 -0.135 0.000 2.878 71 N HA 0.120 4.860 4.740 -0.000 0.000 0.282 71 N C -0.369 174.982 175.510 -0.265 0.000 1.284 71 N CA -0.208 52.754 53.050 -0.147 0.000 1.053 71 N CB -0.623 37.909 38.487 0.075 0.000 1.382 71 N HN 0.014 nan 8.380 nan 0.000 0.529 72 c N 0.427 118.757 118.600 -0.451 0.000 2.399 72 c HA 0.595 5.165 4.570 -0.000 0.000 0.348 72 c C -0.567 173.080 174.090 -0.737 0.000 1.183 72 c CA -0.501 55.604 56.329 -0.373 0.000 2.023 72 c CB 0.035 42.426 42.510 -0.198 0.000 2.361 72 c HN 0.492 nan 8.230 nan 0.000 0.521 73 Y N 0.590 120.825 120.300 -0.107 0.000 2.421 73 Y HA 0.442 4.992 4.550 -0.000 0.000 0.339 73 Y C -0.035 175.809 175.900 -0.094 0.000 0.996 73 Y CA -0.611 57.434 58.100 -0.091 0.000 1.046 73 Y CB 1.232 39.629 38.460 -0.104 0.000 1.226 73 Y HN 0.530 nan 8.280 nan 0.000 0.445 74 K N 2.195 122.623 120.400 0.047 0.000 2.183 74 K HA 0.522 4.842 4.320 -0.000 0.000 0.274 74 K C -0.281 176.363 176.600 0.073 0.000 1.009 74 K CA -0.558 55.739 56.287 0.016 0.000 0.888 74 K CB 0.884 33.362 32.500 -0.036 0.000 1.078 74 K HN 0.758 nan 8.250 nan 0.000 0.459 75 S N 3.372 119.132 115.700 0.100 0.000 2.531 75 S HA 0.064 4.534 4.470 -0.000 0.000 0.279 75 S C 0.663 175.393 174.600 0.218 0.000 1.305 75 S CA -0.631 57.651 58.200 0.137 0.000 1.058 75 S CB 0.975 64.249 63.200 0.123 0.000 0.899 75 S HN 0.679 nan 8.310 nan 0.000 0.493 76 N N 2.209 121.002 118.700 0.155 0.000 2.069 76 N HA -0.074 4.666 4.740 -0.000 0.000 0.191 76 N C 0.715 176.371 175.510 0.245 0.000 1.031 76 N CA 1.087 54.232 53.050 0.158 0.000 0.852 76 N CB -0.535 38.011 38.487 0.099 0.000 1.018 76 N HN 0.645 nan 8.380 nan 0.000 0.423 77 S N -0.108 115.677 115.700 0.142 0.000 2.586 77 S HA 0.331 4.801 4.470 -0.000 0.000 0.274 77 S C -0.000 174.476 174.600 -0.206 0.000 1.281 77 S CA -0.849 57.361 58.200 0.016 0.000 1.035 77 S CB 0.517 63.712 63.200 -0.007 0.000 0.962 77 S HN 0.360 nan 8.310 nan 0.000 0.512 78 S N 4.636 120.047 115.700 -0.482 0.000 2.565 78 S HA 0.542 5.012 4.470 -0.000 0.000 0.276 78 S C -0.226 174.195 174.600 -0.298 0.000 1.326 78 S CA -0.594 57.255 58.200 -0.584 0.000 1.045 78 S CB 0.214 63.093 63.200 -0.535 0.000 0.918 78 S HN 0.691 nan 8.310 nan 0.000 0.505 79 M N 2.316 121.788 119.600 -0.213 0.000 2.662 79 M HA 0.363 4.843 4.480 -0.000 0.000 0.310 79 M C -0.502 175.711 176.300 -0.145 0.000 1.204 79 M CA -0.732 54.476 55.300 -0.154 0.000 0.891 79 M CB 1.655 34.248 32.600 -0.012 0.000 1.732 79 M HN 0.679 nan 8.290 nan 0.000 0.467 80 H N 3.187 122.287 119.070 0.049 0.000 2.955 80 H HA 0.389 4.945 4.556 -0.000 0.000 0.290 80 H C -0.616 174.767 175.328 0.091 0.000 1.047 80 H CA 0.317 56.417 56.048 0.087 0.000 1.484 80 H CB -0.140 29.697 29.762 0.124 0.000 1.501 80 H HN 0.566 nan 8.280 nan 0.000 0.521 81 I N -0.315 120.364 120.570 0.182 0.000 3.002 81 I HA 0.549 4.719 4.170 -0.000 0.000 0.310 81 I C -0.579 175.594 176.117 0.093 0.000 1.087 81 I CA -0.870 60.459 61.300 0.047 0.000 1.017 81 I CB 2.678 40.705 38.000 0.044 0.000 1.226 81 I HN 0.151 nan 8.210 nan 0.000 0.443 82 T N 1.939 116.513 114.554 0.033 0.000 2.841 82 T HA 0.356 4.706 4.350 -0.000 0.000 0.285 82 T C -1.042 173.723 174.700 0.108 0.000 0.991 82 T CA -0.368 61.810 62.100 0.130 0.000 0.966 82 T CB 1.123 70.111 68.868 0.200 0.000 0.962 82 T HN 0.511 nan 8.240 nan 0.000 0.438 83 D N 1.719 122.170 120.400 0.086 0.000 2.256 83 D HA 0.381 5.021 4.640 -0.000 0.000 0.250 83 D C -0.440 175.930 176.300 0.116 0.000 1.093 83 D CA -0.294 53.740 54.000 0.057 0.000 0.882 83 D CB 0.998 41.831 40.800 0.055 0.000 1.185 83 D HN 0.488 nan 8.370 nan 0.000 0.437 84 c N 2.988 121.644 118.600 0.094 0.000 2.298 84 c HA 0.554 5.124 4.570 -0.000 0.000 0.323 84 c C 0.467 174.686 174.090 0.216 0.000 1.284 84 c CA -0.774 55.642 56.329 0.145 0.000 1.577 84 c CB 0.352 42.858 42.510 -0.006 0.000 2.249 84 c HN 0.454 nan 8.230 nan 0.000 0.497 85 R N 2.413 123.092 120.500 0.298 0.000 2.513 85 R HA 0.558 4.897 4.340 -0.000 0.000 0.301 85 R C -1.065 175.360 176.300 0.209 0.000 0.968 85 R CA -0.753 55.491 56.100 0.240 0.000 0.872 85 R CB 1.058 31.434 30.300 0.128 0.000 1.177 85 R HN 0.712 nan 8.270 nan 0.000 0.444 86 L N 4.144 125.409 121.223 0.070 0.000 2.513 86 L HA 0.099 4.439 4.340 -0.000 0.000 0.272 86 L C 0.343 177.122 176.870 -0.152 0.000 1.187 86 L CA 0.719 55.373 54.840 -0.310 0.000 0.895 86 L CB 1.006 42.900 42.059 -0.276 0.000 1.147 86 L HN 0.790 nan 8.230 nan 0.000 0.483 87 T N 1.066 115.516 114.554 -0.174 0.000 2.855 87 T HA 0.011 4.361 4.350 -0.000 0.000 0.322 87 T C 1.098 175.757 174.700 -0.068 0.000 1.088 87 T CA -0.291 61.760 62.100 -0.083 0.000 1.104 87 T CB 0.261 69.088 68.868 -0.068 0.000 0.996 87 T HN 0.645 nan 8.240 nan 0.000 0.549 88 N N 1.201 119.880 118.700 -0.036 0.000 2.550 88 N HA 0.035 4.775 4.740 -0.000 0.000 0.186 88 N C 1.757 177.251 175.510 -0.026 0.000 1.110 88 N CA 0.860 53.895 53.050 -0.025 0.000 0.912 88 N CB -0.232 38.249 38.487 -0.011 0.000 0.968 88 N HN 0.913 nan 8.380 nan 0.000 0.448 89 G N -1.049 107.731 108.800 -0.033 0.000 3.044 89 G HA2 0.033 3.993 3.960 -0.000 0.000 0.223 89 G HA3 0.033 3.993 3.960 -0.000 0.000 0.223 89 G C 0.396 175.274 174.900 -0.036 0.000 1.123 89 G CA -0.181 44.902 45.100 -0.028 0.000 0.765 89 G HN 0.062 nan 8.290 nan 0.000 0.546 90 S N 0.350 116.015 115.700 -0.059 0.000 2.558 90 S HA 0.330 4.800 4.470 -0.000 0.000 0.288 90 S C 0.211 174.791 174.600 -0.034 0.000 1.318 90 S CA 0.169 58.327 58.200 -0.071 0.000 1.056 90 S CB 0.982 64.100 63.200 -0.137 0.000 0.853 90 S HN 0.433 nan 8.310 nan 0.000 0.505 91 R N 1.881 122.370 120.500 -0.018 0.000 2.515 91 R HA 0.193 4.533 4.340 -0.000 0.000 0.291 91 R C -1.481 174.847 176.300 0.046 0.000 1.046 91 R CA -0.683 55.431 56.100 0.023 0.000 0.914 91 R CB 0.778 31.086 30.300 0.013 0.000 1.191 91 R HN 0.686 nan 8.270 nan 0.000 0.435 92 Y N 6.348 126.633 120.300 -0.025 0.000 2.969 92 Y HA -0.026 4.524 4.550 -0.000 0.000 0.339 92 Y C -1.331 174.563 175.900 -0.009 0.000 1.272 92 Y CA -0.280 57.812 58.100 -0.013 0.000 1.577 92 Y CB 0.884 39.340 38.460 -0.006 0.000 1.234 92 Y HN 0.551 nan 8.280 nan 0.000 0.590 93 P HA 0.061 nan 4.420 nan 0.000 0.261 93 P C -1.033 176.025 177.300 -0.403 0.000 1.268 93 P CA 0.328 62.808 63.100 -1.034 0.000 0.833 93 P CB 0.084 31.290 31.700 -0.823 0.000 1.231 94 N N 0.449 119.023 118.700 -0.210 0.000 2.605 94 N HA 0.150 4.890 4.740 -0.000 0.000 0.258 94 N C -0.618 174.844 175.510 -0.079 0.000 1.156 94 N CA -0.262 52.720 53.050 -0.112 0.000 1.008 94 N CB -0.197 38.241 38.487 -0.082 0.000 1.354 94 N HN 0.070 nan 8.380 nan 0.000 0.509 95 c N 2.425 120.995 118.600 -0.050 0.000 2.225 95 c HA 0.653 5.223 4.570 -0.000 0.000 0.328 95 c C 0.846 174.859 174.090 -0.128 0.000 1.187 95 c CA -0.945 55.337 56.329 -0.079 0.000 1.665 95 c CB -1.267 41.297 42.510 0.090 0.000 2.253 95 c HN 0.639 nan 8.230 nan 0.000 0.497 96 A N 3.648 126.313 122.820 -0.257 0.000 2.324 96 A HA 0.846 5.166 4.320 -0.000 0.000 0.330 96 A C -1.275 176.096 177.584 -0.355 0.000 1.165 96 A CA -0.299 51.641 52.037 -0.162 0.000 0.813 96 A CB 0.601 19.551 19.000 -0.084 0.000 1.197 96 A HN 0.799 nan 8.150 nan 0.000 0.484 97 Y N 0.319 120.636 120.300 0.028 0.000 2.462 97 Y HA 0.533 5.083 4.550 -0.000 0.000 0.346 97 Y C 0.469 176.398 175.900 0.048 0.000 0.976 97 Y CA -0.579 57.546 58.100 0.042 0.000 1.044 97 Y CB 1.840 40.333 38.460 0.054 0.000 1.230 97 Y HN 0.794 nan 8.280 nan 0.000 0.455 98 R N 1.330 121.946 120.500 0.194 0.000 2.340 98 R HA 0.392 4.732 4.340 -0.000 0.000 0.300 98 R C -0.979 175.428 176.300 0.179 0.000 1.069 98 R CA -0.078 56.110 56.100 0.148 0.000 0.984 98 R CB 0.559 30.918 30.300 0.098 0.000 1.003 98 R HN 0.706 nan 8.270 nan 0.000 0.459 99 T N 2.898 117.545 114.554 0.155 0.000 2.749 99 T HA 0.255 4.605 4.350 -0.000 0.000 0.287 99 T C -0.804 173.961 174.700 0.109 0.000 0.970 99 T CA -0.368 61.830 62.100 0.164 0.000 0.980 99 T CB 1.303 70.280 68.868 0.183 0.000 0.924 99 T HN 0.486 nan 8.240 nan 0.000 0.456 100 S N 5.829 121.591 115.700 0.104 0.000 2.653 100 S HA 0.386 4.856 4.470 -0.000 0.000 0.272 100 S C -2.576 172.065 174.600 0.067 0.000 1.221 100 S CA -1.200 57.044 58.200 0.073 0.000 1.149 100 S CB 0.998 64.241 63.200 0.071 0.000 1.029 100 S HN 0.499 nan 8.310 nan 0.000 0.481 101 P HA 0.346 nan 4.420 nan 0.000 0.276 101 P C -0.720 176.617 177.300 0.061 0.000 1.230 101 P CA -0.394 62.734 63.100 0.047 0.000 0.776 101 P CB 0.651 32.344 31.700 -0.012 0.000 0.888 102 K N 0.772 121.225 120.400 0.088 0.000 2.617 102 K HA 0.500 4.820 4.320 -0.000 0.000 0.293 102 K C -1.203 175.451 176.600 0.089 0.000 1.034 102 K CA -1.009 55.325 56.287 0.078 0.000 0.884 102 K CB 1.456 33.993 32.500 0.061 0.000 1.541 102 K HN 0.229 nan 8.250 nan 0.000 0.409 103 E N 1.291 121.517 120.200 0.043 0.000 2.129 103 E HA 0.387 4.737 4.350 -0.000 0.000 0.268 103 E C -0.882 175.686 176.600 -0.053 0.000 0.900 103 E CA -1.025 55.355 56.400 -0.033 0.000 0.755 103 E CB 1.487 31.128 29.700 -0.098 0.000 1.117 103 E HN 0.274 nan 8.360 nan 0.000 0.410 104 R N 1.369 121.829 120.500 -0.067 0.000 2.739 104 R HA 0.362 4.702 4.340 -0.000 0.000 0.271 104 R C -0.491 175.745 176.300 -0.107 0.000 1.010 104 R CA -0.859 55.216 56.100 -0.043 0.000 0.897 104 R CB 1.184 31.517 30.300 0.054 0.000 1.236 104 R HN 0.580 nan 8.270 nan 0.000 0.466 105 H N 1.937 121.015 119.070 0.012 0.000 2.707 105 H HA 0.319 4.875 4.556 -0.000 0.000 0.359 105 H C 0.476 175.802 175.328 -0.004 0.000 1.113 105 H CA 0.171 56.220 56.048 0.003 0.000 1.422 105 H CB 1.193 30.950 29.762 -0.008 0.000 1.443 105 H HN 0.441 nan 8.280 nan 0.000 0.591 106 I N -0.063 120.556 120.570 0.082 0.000 2.750 106 I HA 0.539 4.709 4.170 -0.000 0.000 0.308 106 I C -0.563 175.467 176.117 -0.146 0.000 1.016 106 I CA -0.989 60.273 61.300 -0.062 0.000 1.098 106 I CB 1.885 39.881 38.000 -0.006 0.000 1.279 106 I HN 0.313 nan 8.210 nan 0.000 0.454 107 I N 5.045 125.402 120.570 -0.356 0.000 2.466 107 I HA 0.503 4.673 4.170 -0.000 0.000 0.289 107 I C -0.562 175.306 176.117 -0.415 0.000 1.026 107 I CA -0.936 60.198 61.300 -0.276 0.000 1.078 107 I CB 2.056 39.926 38.000 -0.217 0.000 1.249 107 I HN 0.567 nan 8.210 nan 0.000 0.429 108 V N 2.697 122.473 119.914 -0.232 0.000 2.914 108 V HA 0.925 5.045 4.120 -0.000 0.000 0.314 108 V C -0.133 175.913 176.094 -0.080 0.000 1.084 108 V CA -0.714 61.461 62.300 -0.210 0.000 0.963 108 V CB 1.722 33.415 31.823 -0.216 0.000 1.025 108 V HN 0.748 nan 8.190 nan 0.000 0.432 109 A N 1.974 124.781 122.820 -0.022 0.000 2.310 109 A HA 0.782 5.102 4.320 -0.000 0.000 0.299 109 A C -0.114 177.382 177.584 -0.147 0.000 1.147 109 A CA -0.315 51.716 52.037 -0.010 0.000 0.818 109 A CB 0.528 19.562 19.000 0.056 0.000 1.096 109 A HN 1.188 nan 8.150 nan 0.000 0.495 110 c N 1.161 119.636 118.600 -0.209 0.000 2.561 110 c HA 0.854 5.424 4.570 -0.000 0.000 0.319 110 c C 0.063 173.785 174.090 -0.614 0.000 1.198 110 c CA -0.441 55.539 56.329 -0.580 0.000 1.665 110 c CB 1.059 42.953 42.510 -1.027 0.000 2.258 110 c HN 0.986 nan 8.230 nan 0.000 0.493 111 E N 0.017 119.882 120.200 -0.559 0.000 2.412 111 E HA 0.601 4.951 4.350 -0.000 0.000 0.279 111 E C -0.250 176.315 176.600 -0.059 0.000 0.984 111 E CA -0.135 56.155 56.400 -0.184 0.000 0.788 111 E CB 2.332 31.989 29.700 -0.072 0.000 1.277 111 E HN 1.304 nan 8.360 nan 0.000 0.455 112 G N 0.735 109.616 108.800 0.135 0.000 2.631 112 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.504 112 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.504 112 G C -0.959 174.042 174.900 0.169 0.000 1.306 112 G CA -0.257 44.910 45.100 0.112 0.000 0.897 112 G HN 0.489 nan 8.290 nan 0.000 0.520 113 S N 1.177 116.942 115.700 0.108 0.000 2.789 113 S HA 0.694 5.164 4.470 -0.000 0.000 0.286 113 S C -1.277 173.370 174.600 0.079 0.000 1.153 113 S CA -0.123 58.140 58.200 0.105 0.000 1.084 113 S CB 0.785 64.030 63.200 0.075 0.000 1.036 113 S HN 0.936 nan 8.310 nan 0.000 0.484 114 P HA 0.103 nan 4.420 nan 0.000 0.270 114 P C -1.165 176.236 177.300 0.169 0.000 1.227 114 P CA -0.322 62.858 63.100 0.133 0.000 0.788 114 P CB 0.324 32.092 31.700 0.113 0.000 0.926 115 Y N 1.569 121.902 120.300 0.055 0.000 2.535 115 Y HA 0.358 4.908 4.550 -0.000 0.000 0.349 115 Y C 0.260 176.089 175.900 -0.119 0.000 0.992 115 Y CA -0.432 57.633 58.100 -0.058 0.000 1.248 115 Y CB 0.326 38.706 38.460 -0.133 0.000 1.124 115 Y HN 0.242 nan 8.280 nan 0.000 0.520 116 V N 3.617 123.353 119.914 -0.297 0.000 3.102 116 V HA 0.709 4.829 4.120 -0.000 0.000 0.312 116 V C -3.011 172.821 176.094 -0.436 0.000 1.135 116 V CA -3.394 58.741 62.300 -0.275 0.000 1.022 116 V CB 1.900 33.652 31.823 -0.118 0.000 1.056 116 V HN 0.498 nan 8.190 nan 0.000 0.436 117 P HA 0.303 nan 4.420 nan 0.000 0.271 117 P C 0.409 177.296 177.300 -0.689 0.000 1.226 117 P CA 0.140 62.763 63.100 -0.795 0.000 0.765 117 P CB 1.027 31.899 31.700 -1.379 0.000 0.835 118 V N -0.025 119.668 119.914 -0.369 0.000 3.432 118 V HA 0.407 4.526 4.120 -0.000 0.000 0.298 118 V C -0.091 176.157 176.094 0.257 0.000 1.464 118 V CA 0.124 62.409 62.300 -0.024 0.000 1.046 118 V CB -0.922 30.897 31.823 -0.008 0.000 0.887 118 V HN 0.590 nan 8.190 nan 0.000 0.441 119 H N -0.228 118.924 119.070 0.136 0.000 3.129 119 H HA 0.486 5.042 4.556 -0.000 0.000 0.342 119 H C -1.997 173.483 175.328 0.254 0.000 1.092 119 H CA -0.774 55.424 56.048 0.250 0.000 1.310 119 H CB 1.558 31.369 29.762 0.081 0.000 1.932 119 H HN 0.147 nan 8.280 nan 0.000 0.507 120 F N 4.928 124.573 119.950 -0.508 0.000 2.413 120 F HA 0.208 4.735 4.527 -0.000 0.000 0.359 120 F C 0.605 175.883 175.800 -0.870 0.000 1.122 120 F CA -0.027 57.597 58.000 -0.626 0.000 1.160 120 F CB 0.750 39.075 39.000 -1.124 0.000 1.146 120 F HN 0.800 nan 8.300 nan 0.000 0.514 121 D N 3.623 123.542 120.400 -0.801 0.000 2.201 121 D HA 0.335 4.975 4.640 -0.000 0.000 0.209 121 D C -0.202 175.960 176.300 -0.230 0.000 0.961 121 D CA 1.154 54.943 54.000 -0.352 0.000 0.861 121 D CB 0.421 41.180 40.800 -0.068 0.000 0.997 121 D HN 0.581 nan 8.370 nan 0.000 0.486 122 A N -1.130 121.408 122.820 -0.470 0.000 2.567 122 A HA 0.552 4.872 4.320 -0.000 0.000 0.291 122 A C -1.150 176.315 177.584 -0.199 0.000 1.048 122 A CA -0.362 51.573 52.037 -0.171 0.000 0.661 122 A CB 0.690 19.640 19.000 -0.084 0.000 1.288 122 A HN 0.125 nan 8.150 nan 0.000 0.424 123 S N -0.534 115.201 115.700 0.058 0.000 2.621 123 S HA 0.883 5.353 4.470 -0.000 0.000 0.302 123 S C -0.750 173.886 174.600 0.060 0.000 1.093 123 S CA -0.653 57.596 58.200 0.082 0.000 1.017 123 S CB 1.638 64.950 63.200 0.187 0.000 1.077 123 S HN 1.586 nan 8.310 nan 0.000 0.517 124 V N 1.128 121.092 119.914 0.083 0.000 2.686 124 V HA 0.522 4.642 4.120 -0.000 0.000 0.306 124 V C -0.641 175.531 176.094 0.131 0.000 1.065 124 V CA -0.626 61.721 62.300 0.079 0.000 0.894 124 V CB 1.673 33.521 31.823 0.041 0.000 1.004 124 V HN 1.045 nan 8.190 nan 0.000 0.424 125 E N 2.961 123.217 120.200 0.094 0.000 2.102 125 E HA 0.376 4.726 4.350 -0.000 0.000 0.263 125 E C -0.662 175.986 176.600 0.079 0.000 0.894 125 E CA -0.406 56.054 56.400 0.100 0.000 0.746 125 E CB 0.986 30.725 29.700 0.065 0.000 1.129 125 E HN 0.877 nan 8.360 nan 0.000 0.416 126 D N 2.319 122.781 120.400 0.104 0.000 2.479 126 D HA 0.072 4.711 4.640 -0.000 0.000 0.218 126 D C -0.267 176.064 176.300 0.052 0.000 1.177 126 D CA -0.232 53.792 54.000 0.040 0.000 0.830 126 D CB 0.345 41.122 40.800 -0.038 0.000 1.014 126 D HN 0.221 nan 8.370 nan 0.000 0.503 127 S N 0.000 115.744 115.700 0.074 0.000 2.498 127 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 127 S CA 0.000 58.236 58.200 0.060 0.000 1.107 127 S CB 0.000 63.249 63.200 0.081 0.000 0.593 127 S HN 0.000 nan 8.310 nan 0.000 0.517