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 3euz_1_A DATA FIRST_RESID 2 DATA SEQUENCE ETAAAKFERQ HMDSSXXXXS SSNYcNQMMK SRNLTKDRcK PVNTFVHESL DATA SEQUENCE ADVQAVcSQK NVAcKNGQTN cYQSYSTMSI TDcRETGSSK YPNcAYKTTQ DATA SEQUENCE ANKHIIVAcE GNPYVPVHFD ASV 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 0.000 176.610 176.600 0.017 0.000 1.382 2 E CA 0.000 56.409 56.400 0.015 0.000 0.976 2 E CB 0.000 29.709 29.700 0.015 0.000 0.812 3 T N 0.557 115.121 114.554 0.017 0.000 2.788 3 T HA 0.505 4.856 4.350 0.000 0.000 0.287 3 T C 1.360 176.070 174.700 0.015 0.000 1.007 3 T CA 0.111 62.219 62.100 0.014 0.000 1.005 3 T CB 1.415 70.289 68.868 0.009 0.000 1.012 3 T HN 0.527 nan 8.240 nan 0.000 0.530 4 A N 0.701 123.522 122.820 0.001 0.000 1.930 4 A HA 0.225 4.545 4.320 0.000 0.000 0.217 4 A C 2.623 180.205 177.584 -0.003 0.000 1.175 4 A CA 1.615 53.641 52.037 -0.017 0.000 0.627 4 A CB -1.504 17.456 19.000 -0.066 0.000 0.815 4 A HN 1.187 nan 8.150 nan 0.000 0.443 5 A N -0.138 122.676 122.820 -0.009 0.000 1.898 5 A HA 0.211 4.531 4.320 0.000 0.000 0.216 5 A C 2.483 180.123 177.584 0.093 0.000 1.181 5 A CA 1.897 53.942 52.037 0.013 0.000 0.620 5 A CB -0.936 18.050 19.000 -0.024 0.000 0.819 5 A HN 0.995 nan 8.150 nan 0.000 0.442 6 A N -0.169 122.688 122.820 0.060 0.000 1.902 6 A HA -0.157 4.163 4.320 0.000 0.000 0.217 6 A C 2.130 179.756 177.584 0.069 0.000 1.181 6 A CA 1.947 54.021 52.037 0.062 0.000 0.623 6 A CB -0.443 18.578 19.000 0.035 0.000 0.818 6 A HN 0.544 nan 8.150 nan 0.000 0.443 7 K N -1.487 118.951 120.400 0.064 0.000 2.097 7 K HA -0.161 4.159 4.320 0.000 0.000 0.206 7 K C 1.782 178.419 176.600 0.062 0.000 1.049 7 K CA 1.600 57.915 56.287 0.045 0.000 0.933 7 K CB -0.319 32.208 32.500 0.046 0.000 0.717 7 K HN 0.428 nan 8.250 nan 0.000 0.442 8 F N 2.155 122.109 119.950 0.006 0.000 2.134 8 F HA -0.150 4.378 4.527 0.000 0.000 0.299 8 F C 1.825 177.669 175.800 0.074 0.000 1.097 8 F CA 1.669 59.722 58.000 0.088 0.000 1.264 8 F CB 0.006 39.043 39.000 0.062 0.000 1.001 8 F HN 0.112 nan 8.300 nan 0.000 0.479 9 E N -0.048 120.275 120.200 0.205 0.000 2.077 9 E HA -0.267 4.083 4.350 0.000 0.000 0.193 9 E C 2.324 178.913 176.600 -0.018 0.000 0.989 9 E CA 1.236 57.700 56.400 0.108 0.000 0.800 9 E CB -0.298 29.486 29.700 0.140 0.000 0.746 9 E HN 0.408 nan 8.360 nan 0.000 0.452 10 R N 0.968 121.448 120.500 -0.032 0.000 2.075 10 R HA -0.155 4.185 4.340 0.000 0.000 0.232 10 R C 2.114 178.339 176.300 -0.124 0.000 1.126 10 R CA 1.516 57.586 56.100 -0.049 0.000 0.963 10 R CB 0.091 30.368 30.300 -0.038 0.000 0.858 10 R HN 0.188 nan 8.270 nan 0.000 0.435 11 Q N -1.472 118.133 119.800 -0.324 0.000 2.269 11 Q HA -0.059 4.281 4.340 0.000 0.000 0.201 11 Q C 0.929 176.264 176.000 -1.108 0.000 0.946 11 Q CA 0.819 56.210 55.803 -0.686 0.000 0.877 11 Q CB 0.448 28.647 28.738 -0.898 0.000 0.963 11 Q HN 0.588 nan 8.270 nan 0.000 0.472 12 H N -1.911 116.818 119.070 -0.570 0.000 3.170 12 H HA 0.262 4.818 4.556 0.000 0.000 0.264 12 H C 0.065 175.196 175.328 -0.328 0.000 1.113 12 H CA -0.008 55.617 56.048 -0.704 0.000 1.194 12 H CB 0.915 30.047 29.762 -1.050 0.000 1.553 12 H HN 0.095 nan 8.280 nan 0.000 0.538 13 M N 1.342 120.914 119.600 -0.047 0.000 2.238 13 M HA 0.224 4.704 4.480 0.000 0.000 0.350 13 M C -0.584 175.801 176.300 0.141 0.000 1.138 13 M CA -0.196 55.148 55.300 0.072 0.000 1.040 13 M CB 1.604 34.259 32.600 0.092 0.000 1.639 13 M HN 0.009 nan 8.290 nan 0.000 0.451 14 D N 0.685 121.164 120.400 0.132 0.000 2.978 14 D HA 0.281 4.921 4.640 0.000 0.000 0.268 14 D C 0.178 176.602 176.300 0.205 0.000 1.252 14 D CA 0.036 54.126 54.000 0.150 0.000 0.771 14 D CB 0.738 41.638 40.800 0.167 0.000 1.361 14 D HN 0.424 nan 8.370 nan 0.000 0.558 15 S N -0.628 115.155 115.700 0.138 0.000 2.447 15 S HA -0.028 4.442 4.470 0.000 0.000 0.233 15 S C 1.125 175.786 174.600 0.103 0.000 1.006 15 S CA 0.145 58.421 58.200 0.126 0.000 0.957 15 S CB 0.036 63.291 63.200 0.090 0.000 0.773 15 S HN 0.400 nan 8.310 nan 0.000 0.507 22 S N 2.168 117.851 115.700 -0.027 0.000 2.608 22 S HA 0.379 4.849 4.470 0.000 0.000 0.261 22 S C 1.351 175.992 174.600 0.067 0.000 1.314 22 S CA 0.492 58.708 58.200 0.027 0.000 0.992 22 S CB 1.051 64.278 63.200 0.045 0.000 0.935 22 S HN 1.055 nan 8.310 nan 0.000 0.564 23 S N 0.477 116.208 115.700 0.052 0.000 2.469 23 S HA -0.154 4.316 4.470 0.000 0.000 0.238 23 S C 1.098 175.749 174.600 0.086 0.000 0.998 23 S CA 0.891 59.129 58.200 0.063 0.000 0.957 23 S CB -1.030 62.195 63.200 0.042 0.000 0.764 23 S HN 0.911 nan 8.310 nan 0.000 0.514 24 N N -0.786 117.966 118.700 0.086 0.000 2.187 24 N HA 0.042 4.782 4.740 0.000 0.000 0.212 24 N C 1.129 176.687 175.510 0.081 0.000 1.152 24 N CA -0.277 52.819 53.050 0.076 0.000 0.872 24 N CB -0.291 38.221 38.487 0.041 0.000 1.025 24 N HN 0.421 nan 8.380 nan 0.000 0.514 25 Y N 1.761 122.052 120.300 -0.016 0.000 2.081 25 Y HA -0.289 4.261 4.550 0.000 0.000 0.280 25 Y C 2.292 178.151 175.900 -0.068 0.000 1.163 25 Y CA 1.761 59.829 58.100 -0.054 0.000 1.135 25 Y CB -0.431 37.996 38.460 -0.055 0.000 0.970 25 Y HN 0.125 nan 8.280 nan 0.000 0.498 26 c N 1.049 119.691 118.600 0.071 0.000 2.425 26 c HA -0.181 4.389 4.570 0.000 0.000 0.277 26 c C 2.522 176.556 174.090 -0.092 0.000 1.280 26 c CA 1.246 57.552 56.329 -0.038 0.000 1.744 26 c CB -1.376 41.222 42.510 0.148 0.000 1.989 26 c HN 0.652 nan 8.230 nan 0.000 0.491 27 N N 0.744 119.472 118.700 0.046 0.000 2.120 27 N HA -0.146 4.594 4.740 0.000 0.000 0.188 27 N C 1.796 177.290 175.510 -0.027 0.000 1.024 27 N CA 1.398 54.504 53.050 0.094 0.000 0.852 27 N CB -0.455 38.088 38.487 0.092 0.000 1.003 27 N HN 0.689 nan 8.380 nan 0.000 0.424 28 Q N -0.294 119.437 119.800 -0.115 0.000 2.062 28 Q HA 0.094 4.434 4.340 0.000 0.000 0.196 28 Q C 2.034 177.879 176.000 -0.257 0.000 0.967 28 Q CA 0.790 56.495 55.803 -0.163 0.000 0.832 28 Q CB -0.007 28.631 28.738 -0.166 0.000 0.899 28 Q HN 0.248 nan 8.270 nan 0.000 0.442 29 M N 0.032 119.355 119.600 -0.462 0.000 2.117 29 M HA -0.095 4.385 4.480 0.000 0.000 0.262 29 M C 2.107 178.227 176.300 -0.298 0.000 1.065 29 M CA 1.322 56.272 55.300 -0.584 0.000 1.114 29 M CB -0.619 31.233 32.600 -1.246 0.000 1.361 29 M HN 0.307 nan 8.290 nan 0.000 0.408 30 M N -0.358 119.104 119.600 -0.230 0.000 2.213 30 M HA -0.190 4.290 4.480 0.000 0.000 0.263 30 M C 2.046 178.296 176.300 -0.083 0.000 1.062 30 M CA 1.482 56.682 55.300 -0.166 0.000 1.105 30 M CB -1.167 31.150 32.600 -0.472 0.000 1.385 30 M HN 0.281 nan 8.290 nan 0.000 0.417 31 K N 0.218 120.575 120.400 -0.072 0.000 2.067 31 K HA -0.071 4.249 4.320 0.000 0.000 0.203 31 K C 2.116 178.687 176.600 -0.049 0.000 1.048 31 K CA 1.456 57.724 56.287 -0.032 0.000 0.954 31 K CB 0.113 32.600 32.500 -0.022 0.000 0.737 31 K HN 0.320 nan 8.250 nan 0.000 0.444 32 S N 0.529 116.178 115.700 -0.086 0.000 2.419 32 S HA -0.054 4.416 4.470 0.000 0.000 0.233 32 S C 1.558 176.118 174.600 -0.066 0.000 1.016 32 S CA 0.567 58.716 58.200 -0.084 0.000 0.974 32 S CB -0.145 62.982 63.200 -0.121 0.000 0.786 32 S HN 0.209 nan 8.310 nan 0.000 0.492 33 R N 1.714 122.178 120.500 -0.061 0.000 2.356 33 R HA 0.286 4.626 4.340 0.000 0.000 0.234 33 R C 0.109 176.393 176.300 -0.026 0.000 0.929 33 R CA -0.105 55.978 56.100 -0.028 0.000 1.084 33 R CB -1.355 28.963 30.300 0.031 0.000 1.105 33 R HN 0.544 nan 8.270 nan 0.000 0.515 34 N N 1.042 119.729 118.700 -0.022 0.000 2.735 34 N HA -0.187 4.553 4.740 0.000 0.000 0.248 34 N C 0.157 175.665 175.510 -0.003 0.000 1.083 34 N CA 0.371 53.417 53.050 -0.006 0.000 0.703 34 N CB -0.826 37.658 38.487 -0.004 0.000 1.005 34 N HN 0.269 nan 8.380 nan 0.000 0.550 35 L N -0.396 120.820 121.223 -0.011 0.000 2.592 35 L HA 0.069 4.409 4.340 0.000 0.000 0.227 35 L C 1.486 178.386 176.870 0.050 0.000 1.127 35 L CA 0.970 55.800 54.840 -0.016 0.000 0.884 35 L CB 0.098 42.109 42.059 -0.080 0.000 1.065 35 L HN 0.226 nan 8.230 nan 0.000 0.457 36 T N -5.155 109.452 114.554 0.088 0.000 3.380 36 T HA 0.120 4.470 4.350 0.000 0.000 0.289 36 T C 1.051 175.877 174.700 0.211 0.000 1.012 36 T CA -0.487 61.720 62.100 0.179 0.000 0.944 36 T CB 0.501 69.487 68.868 0.196 0.000 1.172 36 T HN 0.069 nan 8.240 nan 0.000 0.502 37 K N 1.416 121.905 120.400 0.148 0.000 2.005 37 K HA -0.048 4.272 4.320 0.000 0.000 0.206 37 K C 1.032 177.762 176.600 0.216 0.000 1.044 37 K CA 1.539 57.915 56.287 0.148 0.000 0.942 37 K CB 0.049 32.594 32.500 0.075 0.000 0.727 37 K HN 0.149 nan 8.250 nan 0.000 0.439 38 D N 0.327 120.793 120.400 0.109 0.000 2.301 38 D HA 0.007 4.647 4.640 0.000 0.000 0.206 38 D C 0.270 176.434 176.300 -0.227 0.000 0.979 38 D CA 0.565 54.568 54.000 0.004 0.000 0.874 38 D CB 0.405 41.192 40.800 -0.023 0.000 0.968 38 D HN 0.349 nan 8.370 nan 0.000 0.510 39 R N -1.592 118.827 120.500 -0.135 0.000 2.741 39 R HA 0.424 4.764 4.340 0.000 0.000 0.276 39 R C -1.411 174.923 176.300 0.057 0.000 1.028 39 R CA -0.781 55.151 56.100 -0.280 0.000 0.865 39 R CB 0.304 30.468 30.300 -0.227 0.000 1.268 39 R HN -0.196 nan 8.270 nan 0.000 0.475 40 c N 1.855 120.521 118.600 0.110 0.000 2.520 40 c HA 0.218 4.788 4.570 0.000 0.000 0.369 40 c C 0.560 174.748 174.090 0.163 0.000 1.244 40 c CA -0.250 56.199 56.329 0.201 0.000 1.677 40 c CB -0.649 41.943 42.510 0.136 0.000 2.324 40 c HN 0.645 nan 8.230 nan 0.000 0.557 41 K N 4.915 125.441 120.400 0.209 0.000 2.402 41 K HA 0.061 4.381 4.320 0.000 0.000 0.285 41 K C -1.503 175.236 176.600 0.233 0.000 1.054 41 K CA -0.820 55.556 56.287 0.148 0.000 1.001 41 K CB 0.679 33.223 32.500 0.073 0.000 0.946 41 K HN 0.348 nan 8.250 nan 0.000 0.473 42 P HA -0.226 nan 4.420 nan 0.000 0.215 42 P C -0.207 177.204 177.300 0.185 0.000 1.163 42 P CA 0.834 64.012 63.100 0.131 0.000 0.894 42 P CB 0.224 31.965 31.700 0.069 0.000 0.791 43 V N -2.069 117.924 119.914 0.131 0.000 2.971 43 V HA 0.648 4.769 4.120 0.000 0.000 0.309 43 V C -1.590 174.512 176.094 0.012 0.000 1.130 43 V CA -0.625 61.734 62.300 0.098 0.000 0.964 43 V CB 2.234 34.102 31.823 0.075 0.000 1.029 43 V HN -0.030 nan 8.190 nan 0.000 0.427 44 N N 1.707 120.368 118.700 -0.065 0.000 2.598 44 N HA 0.683 5.423 4.740 0.000 0.000 0.263 44 N C -1.511 173.808 175.510 -0.318 0.000 1.254 44 N CA -0.256 52.663 53.050 -0.220 0.000 0.863 44 N CB 2.673 40.937 38.487 -0.372 0.000 1.586 44 N HN 0.673 nan 8.380 nan 0.000 0.491 45 T N 1.797 116.047 114.554 -0.507 0.000 2.841 45 T HA 0.548 4.898 4.350 0.000 0.000 0.283 45 T C -1.242 173.005 174.700 -0.754 0.000 1.000 45 T CA -0.233 61.507 62.100 -0.600 0.000 0.977 45 T CB 0.376 68.705 68.868 -0.899 0.000 0.979 45 T HN 0.253 nan 8.240 nan 0.000 0.446 46 F N 1.536 121.305 119.950 -0.303 0.000 2.469 46 F HA 0.590 5.117 4.527 -0.000 0.000 0.332 46 F C -0.001 175.515 175.800 -0.474 0.000 1.103 46 F CA -0.991 56.823 58.000 -0.310 0.000 0.979 46 F CB 1.547 40.468 39.000 -0.133 0.000 1.137 46 F HN 0.184 nan 8.300 nan 0.000 0.463 47 V N 3.737 123.527 119.914 -0.207 0.000 2.398 47 V HA 0.197 4.317 4.120 0.000 0.000 0.286 47 V C 0.448 176.408 176.094 -0.224 0.000 1.026 47 V CA -0.661 61.524 62.300 -0.192 0.000 0.868 47 V CB 1.102 32.945 31.823 0.033 0.000 0.982 47 V HN 0.753 nan 8.190 nan 0.000 0.443 48 H N 1.436 120.554 119.070 0.079 0.000 2.539 48 H HA 0.249 4.805 4.556 -0.000 0.000 0.269 48 H C 0.678 176.037 175.328 0.050 0.000 0.980 48 H CA -0.104 55.975 56.048 0.051 0.000 1.152 48 H CB 0.537 30.301 29.762 0.004 0.000 1.407 48 H HN 0.599 nan 8.280 nan 0.000 0.564 49 E N 1.367 121.643 120.200 0.127 0.000 2.376 49 E HA 0.083 4.433 4.350 0.000 0.000 0.254 49 E C 0.724 177.383 176.600 0.097 0.000 1.213 49 E CA -0.229 56.232 56.400 0.103 0.000 0.945 49 E CB 0.919 30.674 29.700 0.090 0.000 1.057 49 E HN 0.235 nan 8.360 nan 0.000 0.479 50 S N 0.093 115.841 115.700 0.080 0.000 2.584 50 S HA 0.002 4.472 4.470 0.000 0.000 0.270 50 S C 1.138 175.786 174.600 0.081 0.000 1.346 50 S CA -0.612 57.632 58.200 0.073 0.000 1.018 50 S CB 0.603 63.836 63.200 0.056 0.000 0.899 50 S HN 0.483 nan 8.310 nan 0.000 0.542 51 L N 2.326 123.597 121.223 0.080 0.000 2.079 51 L HA 0.034 4.374 4.340 0.000 0.000 0.210 51 L C 2.592 179.500 176.870 0.064 0.000 1.081 51 L CA 2.375 57.268 54.840 0.088 0.000 0.752 51 L CB -1.546 40.560 42.059 0.079 0.000 0.896 51 L HN 0.958 nan 8.230 nan 0.000 0.433 52 A N -0.851 121.998 122.820 0.048 0.000 1.902 52 A HA -0.231 4.089 4.320 0.000 0.000 0.217 52 A C 2.006 179.610 177.584 0.033 0.000 1.181 52 A CA 1.937 53.994 52.037 0.033 0.000 0.623 52 A CB -0.846 18.172 19.000 0.030 0.000 0.818 52 A HN 0.513 nan 8.150 nan 0.000 0.443 53 D N -0.485 119.943 120.400 0.046 0.000 2.144 53 D HA -0.084 4.556 4.640 0.000 0.000 0.199 53 D C 2.016 178.345 176.300 0.048 0.000 0.984 53 D CA 1.342 55.371 54.000 0.049 0.000 0.834 53 D CB -0.270 40.565 40.800 0.058 0.000 0.955 53 D HN 0.228 nan 8.370 nan 0.000 0.465 54 V N 0.578 120.531 119.914 0.066 0.000 2.453 54 V HA -0.184 3.936 4.120 0.000 0.000 0.247 54 V C 2.322 178.415 176.094 -0.001 0.000 1.048 54 V CA 1.332 63.678 62.300 0.077 0.000 1.049 54 V CB -0.449 31.479 31.823 0.175 0.000 0.672 54 V HN 0.181 nan 8.190 nan 0.000 0.457 55 Q N -0.017 119.775 119.800 -0.014 0.000 2.224 55 Q HA -0.104 4.236 4.340 0.000 0.000 0.203 55 Q C 2.304 178.254 176.000 -0.084 0.000 0.970 55 Q CA 1.457 57.214 55.803 -0.077 0.000 0.865 55 Q CB -0.335 28.374 28.738 -0.048 0.000 0.922 55 Q HN 0.672 nan 8.270 nan 0.000 0.445 56 A N 0.261 123.057 122.820 -0.040 0.000 2.121 56 A HA -0.075 4.245 4.320 0.000 0.000 0.218 56 A C 2.165 179.712 177.584 -0.062 0.000 1.154 56 A CA 0.722 52.740 52.037 -0.032 0.000 0.679 56 A CB -0.262 18.744 19.000 0.010 0.000 0.795 56 A HN 0.201 nan 8.150 nan 0.000 0.458 57 V N -0.953 118.913 119.914 -0.079 0.000 2.720 57 V HA -0.280 3.840 4.120 0.000 0.000 0.256 57 V C 2.268 178.247 176.094 -0.192 0.000 1.082 57 V CA 1.697 63.935 62.300 -0.103 0.000 1.101 57 V CB -1.168 30.614 31.823 -0.068 0.000 0.693 57 V HN 0.707 nan 8.190 nan 0.000 0.479 58 c N 0.799 119.218 118.600 -0.302 0.000 2.449 58 c HA -0.034 4.536 4.570 0.000 0.000 0.283 58 c C 2.547 176.248 174.090 -0.648 0.000 1.453 58 c CA 1.124 57.077 56.329 -0.626 0.000 1.779 58 c CB -1.484 40.731 42.510 -0.493 0.000 1.779 58 c HN 0.738 nan 8.230 nan 0.000 0.546 59 S N -1.469 114.061 115.700 -0.283 0.000 2.593 59 S HA 0.198 4.668 4.470 0.000 0.000 0.236 59 S C 0.442 175.037 174.600 -0.008 0.000 0.991 59 S CA -0.363 57.761 58.200 -0.127 0.000 0.963 59 S CB 0.016 63.192 63.200 -0.041 0.000 0.865 59 S HN 0.701 nan 8.310 nan 0.000 0.488 60 Q N 1.433 121.198 119.800 -0.058 0.000 3.028 60 Q HA 0.366 4.706 4.340 0.000 0.000 0.204 60 Q C -0.301 175.642 176.000 -0.095 0.000 1.155 60 Q CA -0.775 54.921 55.803 -0.179 0.000 0.447 60 Q CB 0.206 28.615 28.738 -0.548 0.000 5.412 60 Q HN 0.240 nan 8.270 nan 0.000 0.322 61 K N 2.430 122.566 120.400 -0.440 0.000 2.336 61 K HA 0.001 4.321 4.320 0.000 0.000 0.290 61 K C -0.534 176.038 176.600 -0.046 0.000 1.067 61 K CA 0.123 56.335 56.287 -0.126 0.000 0.962 61 K CB -0.115 32.284 32.500 -0.169 0.000 1.008 61 K HN 0.380 nan 8.250 nan 0.000 0.467 62 N N 3.778 122.464 118.700 -0.024 0.000 2.452 62 N HA 0.083 4.823 4.740 0.000 0.000 0.266 62 N C -0.689 174.674 175.510 -0.244 0.000 1.175 62 N CA -0.466 52.403 53.050 -0.301 0.000 0.945 62 N CB 0.657 39.043 38.487 -0.169 0.000 1.063 62 N HN 0.319 nan 8.380 nan 0.000 0.472 63 V N 0.523 120.244 119.914 -0.322 0.000 3.130 63 V HA 0.794 4.914 4.120 0.000 0.000 0.310 63 V C -0.142 175.829 176.094 -0.205 0.000 1.158 63 V CA -1.231 60.947 62.300 -0.203 0.000 1.029 63 V CB 1.032 32.759 31.823 -0.159 0.000 1.057 63 V HN 0.672 nan 8.190 nan 0.000 0.436 64 A N 0.948 123.686 122.820 -0.137 0.000 2.462 64 A HA 0.538 4.858 4.320 0.000 0.000 0.243 64 A C 0.436 177.954 177.584 -0.111 0.000 1.076 64 A CA -0.037 51.932 52.037 -0.113 0.000 0.773 64 A CB -0.247 18.706 19.000 -0.078 0.000 1.010 64 A HN 1.187 nan 8.150 nan 0.000 0.493 65 c N 1.752 120.292 118.600 -0.100 0.000 2.595 65 c HA 0.212 4.782 4.570 0.000 0.000 0.384 65 c C 2.032 176.082 174.090 -0.068 0.000 1.289 65 c CA -0.502 55.775 56.329 -0.087 0.000 2.372 65 c CB 0.451 42.918 42.510 -0.072 0.000 2.593 65 c HN 1.040 nan 8.230 nan 0.000 0.639 66 K N 1.560 121.922 120.400 -0.063 0.000 2.152 66 K HA -0.166 4.154 4.320 0.000 0.000 0.206 66 K C 1.454 178.028 176.600 -0.043 0.000 1.048 66 K CA 1.857 58.115 56.287 -0.048 0.000 0.933 66 K CB -0.155 32.320 32.500 -0.041 0.000 0.721 66 K HN 0.768 nan 8.250 nan 0.000 0.447 67 N N -0.516 118.154 118.700 -0.049 0.000 2.461 67 N HA -0.019 4.721 4.740 0.000 0.000 0.188 67 N C 1.000 176.488 175.510 -0.037 0.000 1.134 67 N CA 1.075 54.099 53.050 -0.044 0.000 0.878 67 N CB 0.550 39.005 38.487 -0.054 0.000 0.972 67 N HN 0.243 nan 8.380 nan 0.000 0.456 68 G N -0.960 107.816 108.800 -0.040 0.000 2.213 68 G HA2 -0.284 3.676 3.960 0.000 0.000 0.236 68 G HA3 -0.284 3.676 3.960 0.000 0.000 0.236 68 G C -0.138 174.741 174.900 -0.035 0.000 0.991 68 G CA 0.079 45.157 45.100 -0.035 0.000 0.629 68 G HN 0.487 nan 8.290 nan 0.000 0.517 69 Q N 0.148 119.927 119.800 -0.035 0.000 2.443 69 Q HA 0.477 4.817 4.340 0.000 0.000 0.232 69 Q C 1.630 177.602 176.000 -0.045 0.000 1.026 69 Q CA 0.726 56.513 55.803 -0.027 0.000 0.924 69 Q CB 0.552 29.283 28.738 -0.013 0.000 1.256 69 Q HN 0.464 nan 8.270 nan 0.000 0.519 70 T N -2.779 111.752 114.554 -0.038 0.000 3.105 70 T HA 0.029 4.379 4.350 0.000 0.000 0.253 70 T C 0.469 175.107 174.700 -0.104 0.000 1.047 70 T CA -0.261 61.797 62.100 -0.071 0.000 0.944 70 T CB -0.062 68.779 68.868 -0.046 0.000 1.016 70 T HN 0.606 nan 8.240 nan 0.000 0.544 71 N N 0.808 119.478 118.700 -0.051 0.000 2.455 71 N HA 0.149 4.889 4.740 0.000 0.000 0.258 71 N C -0.504 174.941 175.510 -0.110 0.000 1.158 71 N CA -0.448 52.610 53.050 0.013 0.000 0.893 71 N CB -0.829 37.764 38.487 0.176 0.000 1.173 71 N HN 0.288 nan 8.380 nan 0.000 0.503 72 c N 0.604 118.990 118.600 -0.357 0.000 2.366 72 c HA 0.588 5.158 4.570 0.000 0.000 0.345 72 c C -0.712 172.953 174.090 -0.709 0.000 1.209 72 c CA -0.440 55.692 56.329 -0.328 0.000 2.050 72 c CB -0.201 42.187 42.510 -0.204 0.000 2.359 72 c HN 0.430 nan 8.230 nan 0.000 0.527 73 Y N 0.844 121.069 120.300 -0.125 0.000 2.421 73 Y HA 0.479 5.029 4.550 0.000 0.000 0.339 73 Y C -0.039 175.757 175.900 -0.174 0.000 0.996 73 Y CA -0.463 57.554 58.100 -0.139 0.000 1.046 73 Y CB 1.120 39.502 38.460 -0.131 0.000 1.226 73 Y HN 0.607 nan 8.280 nan 0.000 0.445 74 Q N 2.113 121.863 119.800 -0.083 0.000 2.256 74 Q HA 0.503 4.843 4.340 0.000 0.000 0.257 74 Q C -0.502 175.400 176.000 -0.164 0.000 0.936 74 Q CA -0.844 54.890 55.803 -0.115 0.000 0.903 74 Q CB 1.286 29.947 28.738 -0.127 0.000 1.263 74 Q HN 0.812 nan 8.270 nan 0.000 0.440 75 S N 3.003 118.668 115.700 -0.059 0.000 2.549 75 S HA 0.062 4.532 4.470 0.000 0.000 0.283 75 S C 0.351 175.005 174.600 0.090 0.000 1.320 75 S CA -0.338 57.847 58.200 -0.025 0.000 1.058 75 S CB 0.377 63.620 63.200 0.071 0.000 0.882 75 S HN 0.667 nan 8.310 nan 0.000 0.498 76 Y N 2.189 122.583 120.300 0.157 0.000 2.293 76 Y HA 0.104 4.654 4.550 0.000 0.000 0.291 76 Y C 1.462 177.514 175.900 0.255 0.000 1.137 76 Y CA 0.306 58.498 58.100 0.154 0.000 1.202 76 Y CB -0.370 38.143 38.460 0.090 0.000 0.990 76 Y HN 0.587 nan 8.280 nan 0.000 0.537 77 S N -0.776 115.120 115.700 0.327 0.000 2.578 77 S HA 0.385 4.855 4.470 0.000 0.000 0.301 77 S C 0.038 174.576 174.600 -0.103 0.000 1.091 77 S CA -0.854 57.435 58.200 0.149 0.000 1.032 77 S CB 1.476 64.737 63.200 0.101 0.000 1.064 77 S HN 0.256 nan 8.310 nan 0.000 0.508 78 T N 0.335 114.680 114.554 -0.348 0.000 2.898 78 T HA 0.559 4.909 4.350 0.000 0.000 0.301 78 T C -0.169 174.450 174.700 -0.135 0.000 1.049 78 T CA -0.382 61.457 62.100 -0.434 0.000 1.095 78 T CB -0.029 68.627 68.868 -0.353 0.000 0.976 78 T HN 0.482 nan 8.240 nan 0.000 0.539 79 M N 1.797 121.355 119.600 -0.070 0.000 2.530 79 M HA 0.370 4.850 4.480 0.000 0.000 0.307 79 M C 0.147 176.469 176.300 0.037 0.000 1.161 79 M CA -0.904 54.404 55.300 0.013 0.000 0.903 79 M CB 2.567 35.200 32.600 0.056 0.000 1.711 79 M HN 0.746 nan 8.290 nan 0.000 0.451 80 S N 3.103 118.843 115.700 0.067 0.000 2.488 80 S HA 0.578 5.048 4.470 0.000 0.000 0.278 80 S C -0.673 174.012 174.600 0.141 0.000 1.259 80 S CA -0.528 57.738 58.200 0.109 0.000 1.061 80 S CB -0.391 62.887 63.200 0.130 0.000 0.910 80 S HN 0.531 nan 8.310 nan 0.000 0.491 81 I N 1.729 122.374 120.570 0.124 0.000 3.074 81 I HA 0.703 4.874 4.170 0.000 0.000 0.310 81 I C -0.812 175.358 176.117 0.089 0.000 1.153 81 I CA -0.767 60.548 61.300 0.025 0.000 0.993 81 I CB 2.498 40.506 38.000 0.013 0.000 1.237 81 I HN 0.309 nan 8.210 nan 0.000 0.443 82 T N 1.752 116.335 114.554 0.050 0.000 2.840 82 T HA 0.291 4.641 4.350 0.000 0.000 0.287 82 T C -1.225 173.547 174.700 0.120 0.000 0.991 82 T CA -0.291 61.892 62.100 0.137 0.000 0.964 82 T CB 0.960 69.954 68.868 0.210 0.000 0.954 82 T HN 0.657 nan 8.240 nan 0.000 0.438 83 D N 2.016 122.470 120.400 0.090 0.000 2.225 83 D HA 0.339 4.980 4.640 0.000 0.000 0.248 83 D C -0.650 175.721 176.300 0.119 0.000 1.096 83 D CA -0.308 53.730 54.000 0.063 0.000 0.863 83 D CB 1.061 41.895 40.800 0.055 0.000 1.156 83 D HN 0.485 nan 8.370 nan 0.000 0.450 84 c N 4.403 123.063 118.600 0.101 0.000 2.298 84 c HA 0.544 5.114 4.570 0.000 0.000 0.323 84 c C 0.145 174.356 174.090 0.200 0.000 1.284 84 c CA -0.784 55.633 56.329 0.146 0.000 1.577 84 c CB 0.228 42.758 42.510 0.034 0.000 2.249 84 c HN 0.488 nan 8.230 nan 0.000 0.497 85 R N 1.709 122.381 120.500 0.287 0.000 2.513 85 R HA 0.361 4.701 4.340 0.000 0.000 0.301 85 R C -0.484 175.956 176.300 0.234 0.000 0.968 85 R CA -0.465 55.785 56.100 0.250 0.000 0.872 85 R CB 1.877 32.256 30.300 0.132 0.000 1.177 85 R HN 0.795 nan 8.270 nan 0.000 0.444 86 E N 2.622 122.887 120.200 0.108 0.000 2.366 86 E HA -0.005 4.345 4.350 0.000 0.000 0.266 86 E C -0.104 176.415 176.600 -0.135 0.000 1.015 86 E CA -0.088 56.151 56.400 -0.270 0.000 0.906 86 E CB 0.796 30.326 29.700 -0.283 0.000 0.979 86 E HN 0.563 nan 8.360 nan 0.000 0.443 87 T N 1.143 115.600 114.554 -0.162 0.000 2.754 87 T HA 0.253 4.603 4.350 0.000 0.000 0.286 87 T C 1.250 175.907 174.700 -0.072 0.000 0.997 87 T CA -0.292 61.761 62.100 -0.078 0.000 0.982 87 T CB 1.376 70.207 68.868 -0.061 0.000 1.027 87 T HN 0.500 nan 8.240 nan 0.000 0.529 88 G N 0.159 108.935 108.800 -0.040 0.000 2.403 88 G HA2 -0.120 3.840 3.960 0.000 0.000 0.216 88 G HA3 -0.120 3.840 3.960 0.000 0.000 0.216 88 G C 1.727 176.607 174.900 -0.034 0.000 1.154 88 G CA 0.643 45.725 45.100 -0.031 0.000 0.784 88 G HN 0.950 nan 8.290 nan 0.000 0.538 89 S N -0.093 115.586 115.700 -0.034 0.000 2.555 89 S HA 0.121 4.591 4.470 0.000 0.000 0.230 89 S C 1.295 175.870 174.600 -0.042 0.000 0.978 89 S CA 0.581 58.763 58.200 -0.030 0.000 0.934 89 S CB -0.173 63.013 63.200 -0.024 0.000 0.766 89 S HN 0.212 nan 8.310 nan 0.000 0.533 90 S N 1.509 117.169 115.700 -0.068 0.000 2.488 90 S HA 0.425 4.895 4.470 0.000 0.000 0.278 90 S C -0.698 173.872 174.600 -0.050 0.000 1.259 90 S CA -0.431 57.715 58.200 -0.091 0.000 1.061 90 S CB 0.073 63.160 63.200 -0.188 0.000 0.910 90 S HN 0.403 nan 8.310 nan 0.000 0.491 91 K N 3.739 124.125 120.400 -0.024 0.000 2.507 91 K HA 0.282 4.602 4.320 0.000 0.000 0.251 91 K C -1.178 175.456 176.600 0.056 0.000 0.943 91 K CA -0.596 55.704 56.287 0.022 0.000 0.794 91 K CB 1.136 33.645 32.500 0.015 0.000 1.188 91 K HN 0.656 nan 8.250 nan 0.000 0.428 92 Y N 4.960 125.245 120.300 -0.026 0.000 2.702 92 Y HA 0.032 4.582 4.550 0.000 0.000 0.336 92 Y C -0.987 174.909 175.900 -0.007 0.000 1.235 92 Y CA -0.707 57.386 58.100 -0.011 0.000 1.492 92 Y CB 0.748 39.206 38.460 -0.004 0.000 1.308 92 Y HN 0.606 nan 8.280 nan 0.000 0.589 93 P HA -0.013 nan 4.420 nan 0.000 0.241 93 P C -0.790 176.311 177.300 -0.332 0.000 1.191 93 P CA 0.641 63.174 63.100 -0.944 0.000 0.771 93 P CB 0.148 31.350 31.700 -0.830 0.000 0.929 94 N N 0.466 119.065 118.700 -0.169 0.000 2.895 94 N HA 0.103 4.843 4.740 0.000 0.000 0.277 94 N C -0.455 175.030 175.510 -0.041 0.000 1.185 94 N CA -0.101 52.901 53.050 -0.080 0.000 1.106 94 N CB -0.519 37.931 38.487 -0.062 0.000 1.422 94 N HN 0.146 nan 8.380 nan 0.000 0.521 95 c N 1.626 120.223 118.600 -0.005 0.000 2.566 95 c HA 0.614 5.184 4.570 0.000 0.000 0.393 95 c C 1.086 175.122 174.090 -0.090 0.000 1.309 95 c CA -1.173 55.133 56.329 -0.039 0.000 1.801 95 c CB -1.239 41.338 42.510 0.112 0.000 2.493 95 c HN 0.592 nan 8.230 nan 0.000 0.575 96 A N 3.671 126.341 122.820 -0.250 0.000 2.317 96 A HA 0.817 5.137 4.320 0.000 0.000 0.327 96 A C -1.135 176.215 177.584 -0.391 0.000 1.178 96 A CA -0.298 51.637 52.037 -0.171 0.000 0.817 96 A CB 0.488 19.430 19.000 -0.096 0.000 1.189 96 A HN 0.826 nan 8.150 nan 0.000 0.489 97 Y N 0.397 120.716 120.300 0.033 0.000 2.536 97 Y HA 0.502 5.052 4.550 0.000 0.000 0.347 97 Y C 0.250 176.182 175.900 0.052 0.000 1.000 97 Y CA -0.698 57.430 58.100 0.046 0.000 1.051 97 Y CB 2.199 40.694 38.460 0.059 0.000 1.259 97 Y HN 0.667 nan 8.280 nan 0.000 0.468 98 K N 1.542 122.074 120.400 0.221 0.000 2.234 98 K HA 0.400 4.720 4.320 0.000 0.000 0.277 98 K C -1.059 175.644 176.600 0.172 0.000 1.038 98 K CA -0.283 56.094 56.287 0.150 0.000 0.888 98 K CB 0.707 33.269 32.500 0.103 0.000 1.091 98 K HN 0.708 nan 8.250 nan 0.000 0.467 99 T N 3.280 117.925 114.554 0.152 0.000 2.743 99 T HA 0.218 4.568 4.350 0.000 0.000 0.293 99 T C -0.751 174.009 174.700 0.100 0.000 0.945 99 T CA -0.182 62.012 62.100 0.157 0.000 1.030 99 T CB 1.140 70.114 68.868 0.176 0.000 0.912 99 T HN 0.509 nan 8.240 nan 0.000 0.483 100 T N 3.740 118.351 114.554 0.094 0.000 2.890 100 T HA 0.347 4.697 4.350 0.000 0.000 0.295 100 T C -0.465 174.265 174.700 0.049 0.000 0.993 100 T CA -0.761 61.376 62.100 0.061 0.000 0.979 100 T CB 1.710 70.616 68.868 0.063 0.000 0.967 100 T HN 0.462 nan 8.240 nan 0.000 0.441 101 Q N 2.363 122.175 119.800 0.020 0.000 2.259 101 Q HA 0.768 5.108 4.340 0.000 0.000 0.246 101 Q C -0.856 175.160 176.000 0.027 0.000 0.920 101 Q CA -0.271 55.540 55.803 0.013 0.000 0.895 101 Q CB 0.982 29.700 28.738 -0.034 0.000 1.220 101 Q HN 0.912 nan 8.270 nan 0.000 0.439 102 A N 3.561 126.406 122.820 0.041 0.000 2.599 102 A HA 0.637 4.957 4.320 0.000 0.000 0.290 102 A C -1.609 175.999 177.584 0.041 0.000 1.101 102 A CA -0.915 51.146 52.037 0.039 0.000 0.674 102 A CB 1.435 20.463 19.000 0.047 0.000 1.277 102 A HN 0.789 nan 8.150 nan 0.000 0.419 103 N N 1.147 119.863 118.700 0.027 0.000 2.573 103 N HA 0.451 5.191 4.740 0.000 0.000 0.262 103 N C -1.334 174.169 175.510 -0.011 0.000 1.029 103 N CA -0.197 52.858 53.050 0.008 0.000 0.882 103 N CB 1.594 40.078 38.487 -0.004 0.000 1.204 103 N HN 0.586 nan 8.380 nan 0.000 0.519 104 K N 0.289 120.683 120.400 -0.010 0.000 2.495 104 K HA 0.416 4.736 4.320 0.000 0.000 0.268 104 K C -0.766 175.802 176.600 -0.054 0.000 1.008 104 K CA -0.773 55.507 56.287 -0.012 0.000 0.882 104 K CB 1.984 34.530 32.500 0.076 0.000 1.443 104 K HN 0.332 nan 8.250 nan 0.000 0.447 105 H N 1.253 120.354 119.070 0.052 0.000 2.652 105 H HA 0.245 4.801 4.556 -0.000 0.000 0.349 105 H C -0.028 175.313 175.328 0.022 0.000 1.099 105 H CA -0.015 56.054 56.048 0.035 0.000 1.417 105 H CB 0.700 30.472 29.762 0.017 0.000 1.457 105 H HN 0.475 nan 8.280 nan 0.000 0.568 106 I N 0.099 120.732 120.570 0.104 0.000 2.648 106 I HA 0.525 4.695 4.170 0.000 0.000 0.304 106 I C -0.580 175.447 176.117 -0.149 0.000 1.009 106 I CA -0.949 60.338 61.300 -0.022 0.000 1.114 106 I CB 1.724 39.765 38.000 0.069 0.000 1.293 106 I HN 0.322 nan 8.210 nan 0.000 0.449 107 I N 5.795 126.148 120.570 -0.362 0.000 2.418 107 I HA 0.508 4.678 4.170 0.000 0.000 0.287 107 I C -0.504 175.356 176.117 -0.428 0.000 1.008 107 I CA -0.930 60.190 61.300 -0.300 0.000 1.104 107 I CB 1.956 39.816 38.000 -0.234 0.000 1.264 107 I HN 0.569 nan 8.210 nan 0.000 0.438 108 V N 2.654 122.423 119.914 -0.241 0.000 2.914 108 V HA 0.930 5.050 4.120 0.000 0.000 0.314 108 V C -0.142 175.900 176.094 -0.087 0.000 1.084 108 V CA -0.738 61.447 62.300 -0.191 0.000 0.963 108 V CB 1.733 33.448 31.823 -0.179 0.000 1.025 108 V HN 0.742 nan 8.190 nan 0.000 0.432 109 A N 2.019 124.805 122.820 -0.057 0.000 2.301 109 A HA 0.783 5.103 4.320 0.000 0.000 0.312 109 A C -0.099 177.404 177.584 -0.135 0.000 1.182 109 A CA -0.323 51.708 52.037 -0.010 0.000 0.826 109 A CB 0.485 19.543 19.000 0.096 0.000 1.134 109 A HN 1.190 nan 8.150 nan 0.000 0.501 110 c N 1.324 119.820 118.600 -0.175 0.000 2.561 110 c HA 0.865 5.435 4.570 0.000 0.000 0.319 110 c C 0.100 173.849 174.090 -0.568 0.000 1.198 110 c CA -0.490 55.496 56.329 -0.572 0.000 1.665 110 c CB 0.990 42.855 42.510 -1.075 0.000 2.258 110 c HN 0.976 nan 8.230 nan 0.000 0.493 111 E N -0.024 119.873 120.200 -0.505 0.000 2.445 111 E HA 0.597 4.947 4.350 0.000 0.000 0.279 111 E C -0.231 176.362 176.600 -0.012 0.000 1.018 111 E CA -0.249 56.085 56.400 -0.110 0.000 0.816 111 E CB 2.226 31.907 29.700 -0.032 0.000 1.356 111 E HN 1.296 nan 8.360 nan 0.000 0.462 112 G N 1.463 110.347 108.800 0.140 0.000 2.728 112 G HA2 -0.178 3.782 3.960 0.000 0.000 0.294 112 G HA3 -0.178 3.782 3.960 0.000 0.000 0.294 112 G C -0.928 174.060 174.900 0.147 0.000 1.342 112 G CA -0.257 44.906 45.100 0.105 0.000 0.866 112 G HN 0.514 nan 8.290 nan 0.000 0.534 113 N N 1.129 119.873 118.700 0.073 0.000 2.581 113 N HA 0.558 5.298 4.740 0.000 0.000 0.279 113 N C -1.596 173.932 175.510 0.030 0.000 1.124 113 N CA -0.863 52.219 53.050 0.054 0.000 0.833 113 N CB 1.104 39.610 38.487 0.031 0.000 1.338 113 N HN 0.760 nan 8.380 nan 0.000 0.533 114 P HA 0.065 nan 4.420 nan 0.000 0.269 114 P C -0.852 176.492 177.300 0.074 0.000 1.209 114 P CA -0.091 63.033 63.100 0.040 0.000 0.776 114 P CB 0.492 32.200 31.700 0.014 0.000 0.876 115 Y N 3.139 123.394 120.300 -0.075 0.000 2.637 115 Y HA 0.289 4.839 4.550 0.000 0.000 0.350 115 Y C 0.318 176.136 175.900 -0.138 0.000 1.069 115 Y CA -0.264 57.775 58.100 -0.102 0.000 1.397 115 Y CB -0.265 38.125 38.460 -0.118 0.000 1.163 115 Y HN 0.251 nan 8.280 nan 0.000 0.527 116 V N 4.098 123.834 119.914 -0.297 0.000 3.141 116 V HA 0.732 4.852 4.120 0.000 0.000 0.312 116 V C -2.948 172.857 176.094 -0.482 0.000 1.157 116 V CA -3.396 58.705 62.300 -0.333 0.000 1.041 116 V CB 2.030 33.734 31.823 -0.199 0.000 1.071 116 V HN 0.447 nan 8.190 nan 0.000 0.441 117 P HA 0.300 nan 4.420 nan 0.000 0.271 117 P C 0.451 177.258 177.300 -0.823 0.000 1.220 117 P CA 0.277 62.865 63.100 -0.853 0.000 0.768 117 P CB 1.042 31.919 31.700 -1.372 0.000 0.848 118 V N -0.136 119.432 119.914 -0.578 0.000 3.485 118 V HA 0.356 4.476 4.120 0.000 0.000 0.280 118 V C 0.005 175.848 176.094 -0.419 0.000 1.495 118 V CA 0.510 62.554 62.300 -0.428 0.000 1.018 118 V CB -0.392 31.144 31.823 -0.479 0.000 0.818 118 V HN 0.445 nan 8.190 nan 0.000 0.436 119 H N -0.134 119.024 119.070 0.146 0.000 2.974 119 H HA 0.461 5.017 4.556 0.000 0.000 0.366 119 H C -1.914 173.569 175.328 0.259 0.000 1.155 119 H CA -0.859 55.347 56.048 0.263 0.000 1.186 119 H CB 2.257 32.082 29.762 0.104 0.000 1.799 119 H HN 0.250 nan 8.280 nan 0.000 0.541 120 F N 2.296 122.333 119.950 0.145 0.000 2.371 120 F HA 0.122 4.649 4.527 0.000 0.000 0.363 120 F C 0.918 176.683 175.800 -0.059 0.000 1.122 120 F CA -0.177 57.757 58.000 -0.111 0.000 1.129 120 F CB 0.603 39.102 39.000 -0.835 0.000 1.173 120 F HN 0.534 nan 8.300 nan 0.000 0.489 121 D N 3.616 123.820 120.400 -0.327 0.000 2.197 121 D HA 0.340 4.980 4.640 0.000 0.000 0.212 121 D C -0.115 176.083 176.300 -0.170 0.000 0.963 121 D CA 1.258 55.149 54.000 -0.181 0.000 0.864 121 D CB 0.442 41.142 40.800 -0.165 0.000 1.009 121 D HN 0.597 nan 8.370 nan 0.000 0.479 122 A N -1.251 121.334 122.820 -0.392 0.000 2.515 122 A HA 0.567 4.887 4.320 0.000 0.000 0.292 122 A C -1.484 176.004 177.584 -0.160 0.000 1.065 122 A CA -0.292 51.665 52.037 -0.133 0.000 0.641 122 A CB 0.747 19.706 19.000 -0.068 0.000 1.306 122 A HN 0.159 nan 8.150 nan 0.000 0.441 123 S N -0.303 115.447 115.700 0.083 0.000 2.532 123 S HA 0.822 5.292 4.470 0.000 0.000 0.299 123 S C -0.204 174.451 174.600 0.091 0.000 1.105 123 S CA 0.022 58.301 58.200 0.131 0.000 1.018 123 S CB 0.837 64.189 63.200 0.252 0.000 1.021 123 S HN 2.234 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.972 119.914 0.097 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.356 62.300 0.093 0.000 1.235 124 V CB 0.000 31.849 31.823 0.043 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556