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 2i52_1_D DATA FIRST_RESID 0 DATA SEQUENCE SLYDPAEKYF NCTDIQRAFF EAGIKLGAIF HQYTGIPVNS ENASMAEEFI DATA SEQUENCE ERSTMIQPFV ENVRISINNX XXXSGTYSYS SLNEKMLHAE VLINYNGKKV DATA SEQUENCE LGVLNYDEGL DYPVMYAKEV L 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.685 174.600 0.142 0.000 1.055 0 S CA 0.000 58.286 58.200 0.143 0.000 1.107 0 S CB 0.000 63.305 63.200 0.175 0.000 0.593 1 L N 0.006 121.308 121.223 0.132 0.000 2.156 1 L HA 0.019 4.360 4.340 0.003 0.000 0.208 1 L C 2.302 179.264 176.870 0.154 0.000 1.095 1 L CA 1.660 56.570 54.840 0.117 0.000 0.770 1 L CB -0.477 41.638 42.059 0.093 0.000 0.914 1 L HN 0.847 nan 8.230 nan 0.000 0.439 2 Y N 0.348 120.692 120.300 0.073 0.000 2.242 2 Y HA -0.159 4.393 4.550 0.003 0.000 0.291 2 Y C 0.673 176.701 175.900 0.214 0.000 1.137 2 Y CA 1.266 59.428 58.100 0.103 0.000 1.181 2 Y CB 0.222 38.729 38.460 0.078 0.000 0.989 2 Y HN 0.100 nan 8.280 nan 0.000 0.527 3 D N -0.844 119.676 120.400 0.201 0.000 2.364 3 D HA 0.256 4.897 4.640 0.003 0.000 0.251 3 D C -2.432 174.009 176.300 0.235 0.000 1.282 3 D CA -2.278 51.873 54.000 0.252 0.000 0.927 3 D CB 1.235 42.267 40.800 0.386 0.000 1.267 3 D HN -0.062 nan 8.370 nan 0.000 0.531 4 P HA -0.002 nan 4.420 nan 0.000 0.223 4 P C 0.678 178.126 177.300 0.248 0.000 1.144 4 P CA 0.700 63.904 63.100 0.173 0.000 0.783 4 P CB 0.368 32.139 31.700 0.120 0.000 0.771 5 A N -0.279 122.732 122.820 0.318 0.000 2.387 5 A HA 0.041 4.363 4.320 0.003 0.000 0.234 5 A C 1.909 179.842 177.584 0.583 0.000 1.253 5 A CA -0.071 52.253 52.037 0.479 0.000 0.894 5 A CB -0.769 18.468 19.000 0.397 0.000 0.963 5 A HN 0.266 nan 8.150 nan 0.000 0.508 6 E N 1.702 122.149 120.200 0.411 0.000 2.171 6 E HA -0.328 4.024 4.350 0.003 0.000 0.197 6 E C 1.567 178.382 176.600 0.357 0.000 0.997 6 E CA 1.688 58.312 56.400 0.373 0.000 0.810 6 E CB -0.579 29.284 29.700 0.272 0.000 0.738 6 E HN 0.737 nan 8.360 nan 0.000 0.467 7 K N -0.109 120.437 120.400 0.243 0.000 2.439 7 K HA -0.111 4.211 4.320 0.003 0.000 0.197 7 K C 1.182 177.777 176.600 -0.009 0.000 1.041 7 K CA 0.932 57.266 56.287 0.078 0.000 0.970 7 K CB -0.243 32.234 32.500 -0.037 0.000 0.773 7 K HN 0.187 nan 8.250 nan 0.000 0.479 8 Y N 0.424 120.763 120.300 0.065 0.000 2.561 8 Y HA 0.126 4.678 4.550 0.003 0.000 0.291 8 Y C 0.223 175.913 175.900 -0.349 0.000 1.141 8 Y CA 0.194 58.192 58.100 -0.170 0.000 1.303 8 Y CB 0.114 38.394 38.460 -0.300 0.000 1.015 8 Y HN -0.095 nan 8.280 nan 0.000 0.547 9 F N 0.461 120.463 119.950 0.086 0.000 2.492 9 F HA 0.287 4.815 4.527 0.002 0.000 0.327 9 F C 0.493 176.287 175.800 -0.010 0.000 1.079 9 F CA -1.088 56.910 58.000 -0.003 0.000 0.967 9 F CB 1.167 40.142 39.000 -0.041 0.000 1.169 9 F HN -0.092 nan 8.300 nan 0.000 0.472 10 N N -0.178 118.612 118.700 0.150 0.000 2.305 10 N HA 0.136 4.878 4.740 0.003 0.000 0.248 10 N C -0.731 174.822 175.510 0.073 0.000 1.290 10 N CA -0.462 52.641 53.050 0.088 0.000 0.873 10 N CB -0.485 38.023 38.487 0.035 0.000 1.261 10 N HN 0.488 nan 8.380 nan 0.000 0.504 11 C N -0.225 119.134 119.300 0.099 0.000 2.325 11 C HA 0.884 5.345 4.460 0.003 0.000 0.370 11 C C 1.244 176.256 174.990 0.036 0.000 1.217 11 C CA -0.586 58.462 59.018 0.051 0.000 2.254 11 C CB 0.602 28.369 27.740 0.045 0.000 2.282 11 C HN 0.461 nan 8.230 nan 0.000 0.564 12 T N -0.868 113.704 114.554 0.030 0.000 2.766 12 T HA 0.169 4.520 4.350 0.003 0.000 0.295 12 T C 0.625 175.351 174.700 0.043 0.000 1.024 12 T CA 0.284 62.410 62.100 0.044 0.000 1.018 12 T CB 0.378 69.274 68.868 0.047 0.000 1.002 12 T HN 0.725 nan 8.240 nan 0.000 0.532 13 D N 0.035 120.489 120.400 0.091 0.000 2.144 13 D HA -0.057 4.584 4.640 0.003 0.000 0.199 13 D C 1.782 178.157 176.300 0.125 0.000 0.984 13 D CA 0.686 54.784 54.000 0.164 0.000 0.834 13 D CB -0.272 40.645 40.800 0.195 0.000 0.955 13 D HN 0.501 nan 8.370 nan 0.000 0.465 14 I N 0.924 121.570 120.570 0.127 0.000 2.439 14 I HA -0.191 3.980 4.170 0.003 0.000 0.251 14 I C 2.064 178.354 176.117 0.288 0.000 1.139 14 I CA 1.237 62.651 61.300 0.190 0.000 1.438 14 I CB -0.175 37.957 38.000 0.220 0.000 1.085 14 I HN -0.071 nan 8.210 nan 0.000 0.427 15 Q N -0.376 119.529 119.800 0.174 0.000 2.084 15 Q HA -0.261 4.080 4.340 0.003 0.000 0.202 15 Q C 2.341 178.420 176.000 0.132 0.000 0.978 15 Q CA 1.710 57.604 55.803 0.150 0.000 0.844 15 Q CB -0.229 28.541 28.738 0.053 0.000 0.898 15 Q HN 0.282 nan 8.270 nan 0.000 0.426 16 R N 0.748 121.221 120.500 -0.044 0.000 2.092 16 R HA -0.083 4.259 4.340 0.003 0.000 0.231 16 R C 1.904 178.110 176.300 -0.156 0.000 1.119 16 R CA 1.598 57.536 56.100 -0.269 0.000 0.970 16 R CB -0.674 29.105 30.300 -0.870 0.000 0.864 16 R HN 0.248 nan 8.270 nan 0.000 0.440 17 A N -0.534 122.245 122.820 -0.068 0.000 1.902 17 A HA -0.094 4.227 4.320 0.003 0.000 0.217 17 A C 2.107 179.671 177.584 -0.032 0.000 1.181 17 A CA 1.397 53.406 52.037 -0.047 0.000 0.623 17 A CB -0.786 18.188 19.000 -0.043 0.000 0.818 17 A HN 0.378 nan 8.150 nan 0.000 0.443 18 F N -1.473 118.495 119.950 0.031 0.000 2.134 18 F HA -0.105 4.423 4.527 0.002 0.000 0.299 18 F C 2.027 177.877 175.800 0.083 0.000 1.097 18 F CA 1.711 59.742 58.000 0.052 0.000 1.264 18 F CB -0.588 38.450 39.000 0.063 0.000 1.001 18 F HN 0.353 nan 8.300 nan 0.000 0.479 19 F N 1.383 121.421 119.950 0.147 0.000 2.095 19 F HA -0.215 4.314 4.527 0.003 0.000 0.298 19 F C 2.384 178.213 175.800 0.048 0.000 1.104 19 F CA 1.722 59.773 58.000 0.085 0.000 1.232 19 F CB -0.479 38.563 39.000 0.070 0.000 0.987 19 F HN -0.118 nan 8.300 nan 0.000 0.475 20 E N 0.534 120.695 120.200 -0.065 0.000 2.106 20 E HA -0.160 4.191 4.350 0.003 0.000 0.192 20 E C 2.432 178.962 176.600 -0.117 0.000 0.984 20 E CA 1.114 57.430 56.400 -0.140 0.000 0.806 20 E CB -0.879 28.819 29.700 -0.004 0.000 0.750 20 E HN 0.497 nan 8.360 nan 0.000 0.458 21 A N 1.200 123.975 122.820 -0.075 0.000 1.902 21 A HA -0.088 4.233 4.320 0.003 0.000 0.217 21 A C 2.480 180.022 177.584 -0.071 0.000 1.181 21 A CA 1.925 53.916 52.037 -0.077 0.000 0.623 21 A CB -1.055 17.882 19.000 -0.105 0.000 0.818 21 A HN 0.335 nan 8.150 nan 0.000 0.443 22 G N 0.152 108.915 108.800 -0.063 0.000 2.433 22 G HA2 -0.205 3.757 3.960 0.003 0.000 0.216 22 G HA3 -0.205 3.757 3.960 0.003 0.000 0.216 22 G C 1.532 176.363 174.900 -0.115 0.000 1.186 22 G CA 1.122 46.186 45.100 -0.059 0.000 0.779 22 G HN 0.470 nan 8.290 nan 0.000 0.543 23 I N 0.335 120.760 120.570 -0.242 0.000 2.151 23 I HA -0.221 3.951 4.170 0.003 0.000 0.243 23 I C 2.819 178.878 176.117 -0.096 0.000 1.080 23 I CA 1.448 62.616 61.300 -0.221 0.000 1.339 23 I CB -0.115 37.696 38.000 -0.315 0.000 1.039 23 I HN 0.038 nan 8.210 nan 0.000 0.409 24 K N 0.683 121.035 120.400 -0.079 0.000 2.057 24 K HA -0.062 4.259 4.320 0.003 0.000 0.207 24 K C 1.941 178.542 176.600 0.002 0.000 1.049 24 K CA 1.300 57.567 56.287 -0.032 0.000 0.931 24 K CB -0.391 32.087 32.500 -0.037 0.000 0.714 24 K HN 0.257 nan 8.250 nan 0.000 0.440 25 L N -0.903 120.315 121.223 -0.008 0.000 2.072 25 L HA -0.037 4.305 4.340 0.003 0.000 0.205 25 L C 2.351 179.275 176.870 0.090 0.000 1.079 25 L CA 1.367 56.220 54.840 0.023 0.000 0.752 25 L CB -0.869 41.180 42.059 -0.015 0.000 0.906 25 L HN 0.329 nan 8.230 nan 0.000 0.436 26 G N -0.105 108.739 108.800 0.074 0.000 2.446 26 G HA2 -0.265 3.697 3.960 0.003 0.000 0.217 26 G HA3 -0.265 3.697 3.960 0.003 0.000 0.217 26 G C 1.781 176.814 174.900 0.221 0.000 1.168 26 G CA 0.893 46.086 45.100 0.155 0.000 0.771 26 G HN 0.452 nan 8.290 nan 0.000 0.551 27 A N 0.734 123.619 122.820 0.109 0.000 1.877 27 A HA 0.040 4.362 4.320 0.003 0.000 0.216 27 A C 2.422 180.073 177.584 0.112 0.000 1.186 27 A CA 1.365 53.451 52.037 0.082 0.000 0.620 27 A CB -0.407 18.608 19.000 0.024 0.000 0.822 27 A HN 0.366 nan 8.150 nan 0.000 0.443 28 I N -1.934 118.737 120.570 0.169 0.000 2.163 28 I HA -0.260 3.912 4.170 0.003 0.000 0.243 28 I C 2.366 178.627 176.117 0.240 0.000 1.085 28 I CA 1.809 63.281 61.300 0.286 0.000 1.347 28 I CB -0.324 37.794 38.000 0.198 0.000 1.044 28 I HN 0.470 nan 8.210 nan 0.000 0.408 29 F N 1.008 120.984 119.950 0.044 0.000 2.102 29 F HA -0.268 4.261 4.527 0.002 0.000 0.298 29 F C 2.730 178.425 175.800 -0.176 0.000 1.105 29 F CA 1.859 59.813 58.000 -0.077 0.000 1.239 29 F CB -0.312 38.594 39.000 -0.157 0.000 0.991 29 F HN 0.114 nan 8.300 nan 0.000 0.474 30 H N -1.240 117.931 119.070 0.169 0.000 2.436 30 H HA -0.076 4.482 4.556 0.002 0.000 0.294 30 H C 2.006 177.263 175.328 -0.117 0.000 1.048 30 H CA 1.334 57.407 56.048 0.043 0.000 1.353 30 H CB -0.215 29.609 29.762 0.103 0.000 1.414 30 H HN 0.313 nan 8.280 nan 0.000 0.536 31 Q N 0.529 120.252 119.800 -0.129 0.000 2.083 31 Q HA -0.108 4.234 4.340 0.003 0.000 0.198 31 Q C 1.131 176.827 176.000 -0.507 0.000 0.969 31 Q CA 1.486 57.033 55.803 -0.426 0.000 0.838 31 Q CB 0.000 28.266 28.738 -0.787 0.000 0.900 31 Q HN 0.433 nan 8.270 nan 0.000 0.436 32 Y N -0.558 119.704 120.300 -0.064 0.000 2.481 32 Y HA 0.227 4.779 4.550 0.002 0.000 0.258 32 Y C 0.632 176.452 175.900 -0.133 0.000 1.103 32 Y CA 0.313 58.371 58.100 -0.068 0.000 1.287 32 Y CB -0.283 38.151 38.460 -0.044 0.000 1.108 32 Y HN -0.049 nan 8.280 nan 0.000 0.529 33 T N -1.364 113.096 114.554 -0.157 0.000 2.940 33 T HA 0.389 4.741 4.350 0.003 0.000 0.309 33 T C 1.492 176.112 174.700 -0.133 0.000 1.056 33 T CA 0.528 62.481 62.100 -0.244 0.000 1.137 33 T CB 1.038 69.582 68.868 -0.541 0.000 0.976 33 T HN 0.645 nan 8.240 nan 0.000 0.547 34 G N 2.251 110.998 108.800 -0.088 0.000 2.254 34 G HA2 -0.212 3.750 3.960 0.003 0.000 0.225 34 G HA3 -0.212 3.750 3.960 0.003 0.000 0.225 34 G C 0.167 175.070 174.900 0.005 0.000 1.003 34 G CA -0.244 44.833 45.100 -0.039 0.000 0.622 34 G HN 0.888 nan 8.290 nan 0.000 0.507 35 I N 4.228 124.810 120.570 0.019 0.000 2.683 35 I HA 0.194 4.365 4.170 0.003 0.000 0.286 35 I C -1.428 174.721 176.117 0.053 0.000 1.175 35 I CA -1.412 59.913 61.300 0.042 0.000 1.429 35 I CB 0.760 38.806 38.000 0.078 0.000 1.371 35 I HN 0.005 nan 8.210 nan 0.000 0.569 36 P HA 0.131 nan 4.420 nan 0.000 0.276 36 P C -0.906 176.427 177.300 0.056 0.000 1.235 36 P CA 0.029 63.181 63.100 0.087 0.000 0.772 36 P CB 0.992 32.583 31.700 -0.181 0.000 0.871 37 V N 4.472 124.474 119.914 0.146 0.000 2.638 37 V HA 0.493 4.614 4.120 0.003 0.000 0.306 37 V C 0.197 176.365 176.094 0.124 0.000 1.052 37 V CA -0.377 61.975 62.300 0.087 0.000 0.885 37 V CB 1.787 33.644 31.823 0.056 0.000 0.999 37 V HN 0.768 nan 8.190 nan 0.000 0.424 38 N N 1.886 120.633 118.700 0.078 0.000 3.418 38 N HA 0.225 4.966 4.740 0.003 0.000 0.316 38 N C 0.948 176.481 175.510 0.038 0.000 1.601 38 N CA -0.063 53.033 53.050 0.077 0.000 0.805 38 N CB 0.836 39.393 38.487 0.118 0.000 1.873 38 N HN 0.396 nan 8.380 nan 0.000 0.615 39 S N -1.064 114.656 115.700 0.033 0.000 2.442 39 S HA -0.116 4.356 4.470 0.003 0.000 0.236 39 S C 0.938 175.544 174.600 0.009 0.000 1.007 39 S CA 1.150 59.361 58.200 0.018 0.000 0.965 39 S CB -0.642 62.567 63.200 0.016 0.000 0.773 39 S HN 0.618 nan 8.310 nan 0.000 0.504 40 E N 2.191 122.395 120.200 0.007 0.000 2.152 40 E HA -0.066 4.285 4.350 0.003 0.000 0.192 40 E C 1.412 178.004 176.600 -0.013 0.000 0.983 40 E CA 1.141 57.538 56.400 -0.006 0.000 0.818 40 E CB -0.141 29.551 29.700 -0.013 0.000 0.758 40 E HN 0.857 nan 8.360 nan 0.000 0.467 41 N N -0.663 118.030 118.700 -0.011 0.000 2.143 41 N HA 0.163 4.904 4.740 0.003 0.000 0.222 41 N C 1.085 176.592 175.510 -0.005 0.000 1.264 41 N CA 0.532 53.572 53.050 -0.017 0.000 0.897 41 N CB 0.217 38.685 38.487 -0.032 0.000 1.092 41 N HN 0.019 nan 8.380 nan 0.000 0.516 42 A N 0.801 123.623 122.820 0.003 0.000 1.902 42 A HA -0.100 4.222 4.320 0.003 0.000 0.217 42 A C 2.333 179.920 177.584 0.004 0.000 1.181 42 A CA 1.914 53.955 52.037 0.007 0.000 0.623 42 A CB -0.941 18.065 19.000 0.010 0.000 0.818 42 A HN 0.374 nan 8.150 nan 0.000 0.443 43 S N -1.061 114.640 115.700 0.003 0.000 2.368 43 S HA -0.183 4.288 4.470 0.003 0.000 0.224 43 S C 2.119 176.723 174.600 0.007 0.000 1.029 43 S CA 1.758 59.959 58.200 0.003 0.000 0.988 43 S CB -0.395 62.806 63.200 0.002 0.000 0.838 43 S HN 0.594 nan 8.310 nan 0.000 0.462 44 M N 0.942 120.547 119.600 0.007 0.000 2.159 44 M HA -0.015 4.466 4.480 0.003 0.000 0.263 44 M C 2.010 178.338 176.300 0.046 0.000 1.063 44 M CA 1.584 56.895 55.300 0.018 0.000 1.110 44 M CB -0.434 32.163 32.600 -0.006 0.000 1.374 44 M HN 0.402 nan 8.290 nan 0.000 0.411 45 A N 0.575 123.412 122.820 0.028 0.000 1.883 45 A HA -0.225 4.096 4.320 0.003 0.000 0.217 45 A C 1.850 179.437 177.584 0.005 0.000 1.186 45 A CA 2.157 54.217 52.037 0.039 0.000 0.624 45 A CB -0.927 18.082 19.000 0.016 0.000 0.822 45 A HN 0.700 nan 8.150 nan 0.000 0.444 46 E N -0.886 119.307 120.200 -0.012 0.000 2.038 46 E HA -0.261 4.090 4.350 0.003 0.000 0.195 46 E C 2.112 178.686 176.600 -0.043 0.000 1.000 46 E CA 1.509 57.887 56.400 -0.036 0.000 0.803 46 E CB -0.165 29.526 29.700 -0.015 0.000 0.750 46 E HN 0.709 nan 8.360 nan 0.000 0.448 47 E N 0.509 120.708 120.200 -0.001 0.000 2.051 47 E HA -0.203 4.149 4.350 0.003 0.000 0.192 47 E C 1.717 178.326 176.600 0.015 0.000 0.991 47 E CA 1.034 57.438 56.400 0.007 0.000 0.799 47 E CB -0.301 29.419 29.700 0.033 0.000 0.748 47 E HN 0.233 nan 8.360 nan 0.000 0.449 48 F N 0.506 120.402 119.950 -0.090 0.000 2.134 48 F HA -0.075 4.453 4.527 0.002 0.000 0.299 48 F C 1.845 177.553 175.800 -0.153 0.000 1.097 48 F CA 1.376 59.320 58.000 -0.094 0.000 1.264 48 F CB -0.236 38.718 39.000 -0.076 0.000 1.001 48 F HN 0.059 nan 8.300 nan 0.000 0.479 49 I N 0.214 120.530 120.570 -0.423 0.000 2.252 49 I HA -0.266 3.905 4.170 0.003 0.000 0.245 49 I C 2.297 178.170 176.117 -0.407 0.000 1.102 49 I CA 1.533 62.440 61.300 -0.654 0.000 1.385 49 I CB -0.587 36.993 38.000 -0.700 0.000 1.064 49 I HN 0.160 nan 8.210 nan 0.000 0.414 50 E N 0.682 120.733 120.200 -0.249 0.000 2.049 50 E HA -0.246 4.106 4.350 0.003 0.000 0.198 50 E C 2.381 178.882 176.600 -0.165 0.000 1.007 50 E CA 1.301 57.604 56.400 -0.160 0.000 0.809 50 E CB -0.102 29.541 29.700 -0.094 0.000 0.749 50 E HN 0.417 nan 8.360 nan 0.000 0.450 51 R N 0.221 120.613 120.500 -0.181 0.000 2.090 51 R HA -0.016 4.326 4.340 0.003 0.000 0.228 51 R C 2.535 178.712 176.300 -0.206 0.000 1.110 51 R CA 1.085 57.097 56.100 -0.148 0.000 0.973 51 R CB -0.102 30.152 30.300 -0.077 0.000 0.869 51 R HN 0.035 nan 8.270 nan 0.000 0.440 52 S N 0.157 115.625 115.700 -0.386 0.000 2.368 52 S HA -0.091 4.380 4.470 0.003 0.000 0.224 52 S C 1.919 176.407 174.600 -0.187 0.000 1.029 52 S CA 1.631 59.617 58.200 -0.357 0.000 0.988 52 S CB -0.158 62.674 63.200 -0.614 0.000 0.838 52 S HN 0.357 nan 8.310 nan 0.000 0.462 53 T N 2.548 116.998 114.554 -0.174 0.000 2.821 53 T HA 0.043 4.395 4.350 0.003 0.000 0.267 53 T C 1.760 176.408 174.700 -0.086 0.000 1.046 53 T CA 0.900 62.942 62.100 -0.098 0.000 1.139 53 T CB -0.235 68.581 68.868 -0.087 0.000 0.871 53 T HN 0.216 nan 8.240 nan 0.000 0.454 54 M N 1.469 121.012 119.600 -0.094 0.000 2.358 54 M HA 0.051 4.533 4.480 0.003 0.000 0.264 54 M C 2.178 178.435 176.300 -0.071 0.000 1.064 54 M CA 1.068 56.325 55.300 -0.072 0.000 1.093 54 M CB -0.983 31.579 32.600 -0.064 0.000 1.401 54 M HN 0.450 nan 8.290 nan 0.000 0.440 55 I N -2.321 118.202 120.570 -0.079 0.000 3.684 55 I HA 0.008 4.180 4.170 0.003 0.000 0.304 55 I C 0.398 176.460 176.117 -0.090 0.000 1.278 55 I CA -0.043 61.213 61.300 -0.074 0.000 1.272 55 I CB -0.142 37.823 38.000 -0.059 0.000 1.029 55 I HN 0.140 nan 8.210 nan 0.000 0.458 56 Q N 2.127 121.869 119.800 -0.096 0.000 2.221 56 Q HA 0.433 4.775 4.340 0.003 0.000 0.242 56 Q C -2.347 173.546 176.000 -0.179 0.000 0.940 56 Q CA -2.054 53.679 55.803 -0.115 0.000 0.896 56 Q CB 0.509 29.199 28.738 -0.080 0.000 1.226 56 Q HN 0.101 nan 8.270 nan 0.000 0.463 57 P HA 0.024 nan 4.420 nan 0.000 0.271 57 P C -0.978 176.017 177.300 -0.509 0.000 1.216 57 P CA 0.074 62.784 63.100 -0.651 0.000 0.771 57 P CB 0.170 31.325 31.700 -0.908 0.000 0.864 58 F N -0.616 119.305 119.950 -0.048 0.000 2.840 58 F HA -0.189 4.339 4.527 0.002 0.000 0.310 58 F C 0.143 175.945 175.800 0.003 0.000 0.688 58 F CA -0.011 57.989 58.000 -0.000 0.000 1.286 58 F CB -2.563 36.473 39.000 0.059 0.000 1.612 58 F HN 0.031 nan 8.300 nan 0.000 0.335 59 V N 1.314 121.265 119.914 0.061 0.000 2.408 59 V HA 0.149 4.270 4.120 0.003 0.000 0.267 59 V C 1.276 177.384 176.094 0.024 0.000 1.047 59 V CA 0.384 62.702 62.300 0.030 0.000 0.937 59 V CB 1.556 33.368 31.823 -0.018 0.000 0.999 59 V HN 0.383 nan 8.190 nan 0.000 0.472 60 E N 4.196 124.415 120.200 0.031 0.000 2.166 60 E HA 0.056 4.407 4.350 0.003 0.000 0.192 60 E C 0.579 177.180 176.600 0.002 0.000 0.967 60 E CA 0.301 56.715 56.400 0.023 0.000 0.840 60 E CB 0.431 30.149 29.700 0.031 0.000 0.795 60 E HN 0.725 nan 8.360 nan 0.000 0.470 61 N N -0.953 117.743 118.700 -0.007 0.000 2.405 61 N HA 0.271 5.012 4.740 0.003 0.000 0.274 61 N C -2.085 173.409 175.510 -0.027 0.000 1.170 61 N CA -0.536 52.505 53.050 -0.016 0.000 0.848 61 N CB 2.374 40.854 38.487 -0.011 0.000 1.629 61 N HN -0.137 nan 8.380 nan 0.000 0.481 62 V N 2.302 122.196 119.914 -0.032 0.000 2.686 62 V HA 0.586 4.708 4.120 0.003 0.000 0.306 62 V C -0.659 175.416 176.094 -0.032 0.000 1.065 62 V CA -0.712 61.563 62.300 -0.042 0.000 0.894 62 V CB 1.878 33.664 31.823 -0.061 0.000 1.004 62 V HN 0.571 nan 8.190 nan 0.000 0.424 63 R N 4.932 125.420 120.500 -0.020 0.000 2.393 63 R HA 0.707 5.049 4.340 0.003 0.000 0.315 63 R C -1.353 174.958 176.300 0.018 0.000 0.952 63 R CA -0.693 55.410 56.100 0.006 0.000 0.842 63 R CB 2.033 32.354 30.300 0.036 0.000 1.163 63 R HN 0.473 nan 8.270 nan 0.000 0.450 64 I N 1.847 122.421 120.570 0.007 0.000 2.406 64 I HA 0.318 4.489 4.170 0.003 0.000 0.290 64 I C -0.201 175.942 176.117 0.044 0.000 0.999 64 I CA -0.517 60.791 61.300 0.014 0.000 1.124 64 I CB 1.882 39.848 38.000 -0.056 0.000 1.289 64 I HN 0.521 nan 8.210 nan 0.000 0.441 65 S N 6.990 122.749 115.700 0.097 0.000 2.552 65 S HA 0.630 5.102 4.470 0.003 0.000 0.314 65 S C -0.239 174.399 174.600 0.064 0.000 1.099 65 S CA -0.462 57.776 58.200 0.064 0.000 1.070 65 S CB 1.707 64.927 63.200 0.033 0.000 0.998 65 S HN 0.366 nan 8.310 nan 0.000 0.474 66 I N 3.669 124.256 120.570 0.028 0.000 2.330 66 I HA 0.276 4.447 4.170 0.003 0.000 0.289 66 I C -0.355 175.770 176.117 0.014 0.000 1.001 66 I CA -0.543 60.769 61.300 0.021 0.000 1.193 66 I CB 0.942 38.946 38.000 0.007 0.000 1.345 66 I HN 0.492 nan 8.210 nan 0.000 0.461 67 N N 7.668 126.377 118.700 0.015 0.000 2.645 67 N HA 0.162 4.904 4.740 0.003 0.000 0.233 67 N C -0.759 174.750 175.510 -0.002 0.000 1.058 67 N CA -0.323 52.731 53.050 0.006 0.000 0.942 67 N CB 0.459 38.953 38.487 0.012 0.000 1.210 67 N HN 0.630 nan 8.380 nan 0.000 0.512 74 G N 2.295 111.102 108.800 0.013 0.000 2.361 74 G HA2 0.235 4.197 3.960 0.003 0.000 0.305 74 G HA3 0.235 4.197 3.960 0.003 0.000 0.305 74 G C 0.338 175.240 174.900 0.003 0.000 1.367 74 G CA 0.237 45.329 45.100 -0.013 0.000 0.951 74 G HN 0.733 nan 8.290 nan 0.000 0.615 75 T N -0.142 114.364 114.554 -0.081 0.000 2.708 75 T HA -0.062 4.290 4.350 0.003 0.000 0.266 75 T C 1.323 176.109 174.700 0.143 0.000 1.037 75 T CA 2.061 64.114 62.100 -0.079 0.000 1.146 75 T CB -0.285 68.394 68.868 -0.316 0.000 0.865 75 T HN 0.407 nan 8.240 nan 0.000 0.435 76 Y N 1.063 121.390 120.300 0.046 0.000 2.882 76 Y HA 0.360 4.911 4.550 0.002 0.000 0.361 76 Y C 1.033 176.892 175.900 -0.068 0.000 1.058 76 Y CA -0.874 57.200 58.100 -0.042 0.000 1.575 76 Y CB 0.097 38.490 38.460 -0.111 0.000 1.383 76 Y HN -0.002 nan 8.280 nan 0.000 0.515 77 S N 1.456 117.264 115.700 0.180 0.000 3.149 77 S HA 0.132 4.604 4.470 0.003 0.000 0.228 77 S C -0.733 173.989 174.600 0.205 0.000 1.393 77 S CA -0.294 57.980 58.200 0.124 0.000 1.224 77 S CB -0.950 62.302 63.200 0.088 0.000 1.112 77 S HN 0.552 nan 8.310 nan 0.000 0.502 78 Y N -2.322 118.010 120.300 0.055 0.000 2.638 78 Y HA 0.793 5.345 4.550 0.003 0.000 0.335 78 Y C -0.703 175.205 175.900 0.012 0.000 1.155 78 Y CA -1.232 56.884 58.100 0.026 0.000 1.046 78 Y CB 0.606 39.080 38.460 0.023 0.000 1.303 78 Y HN -0.087 nan 8.280 nan 0.000 0.460 79 S N 0.499 116.231 115.700 0.054 0.000 2.566 79 S HA 0.546 5.017 4.470 0.003 0.000 0.298 79 S C -1.037 173.612 174.600 0.081 0.000 1.083 79 S CA -1.049 57.120 58.200 -0.050 0.000 0.978 79 S CB 1.697 64.879 63.200 -0.031 0.000 1.073 79 S HN 0.649 nan 8.310 nan 0.000 0.491 80 S N 2.088 117.792 115.700 0.007 0.000 2.488 80 S HA 0.177 4.649 4.470 0.003 0.000 0.278 80 S C -0.019 174.574 174.600 -0.012 0.000 1.259 80 S CA -0.506 57.712 58.200 0.029 0.000 1.061 80 S CB -0.090 63.102 63.200 -0.012 0.000 0.910 80 S HN 0.526 nan 8.310 nan 0.000 0.491 81 L N 5.487 126.707 121.223 -0.005 0.000 2.660 81 L HA 0.091 4.433 4.340 0.003 0.000 0.272 81 L C 0.170 176.978 176.870 -0.104 0.000 1.194 81 L CA 0.528 55.343 54.840 -0.041 0.000 0.945 81 L CB -0.656 41.389 42.059 -0.023 0.000 1.212 81 L HN 0.779 nan 8.230 nan 0.000 0.490 82 N N 1.611 120.241 118.700 -0.118 0.000 2.653 82 N HA 0.296 5.038 4.740 0.003 0.000 0.294 82 N C 0.291 175.704 175.510 -0.162 0.000 1.305 82 N CA -0.182 52.774 53.050 -0.157 0.000 0.827 82 N CB 0.272 38.686 38.487 -0.122 0.000 1.415 82 N HN 0.559 nan 8.380 nan 0.000 0.546 83 E N -0.473 119.655 120.200 -0.120 0.000 2.265 83 E HA -0.169 4.182 4.350 0.003 0.000 0.196 83 E C 0.651 177.200 176.600 -0.085 0.000 0.996 83 E CA 0.991 57.420 56.400 0.049 0.000 0.832 83 E CB -0.238 29.623 29.700 0.267 0.000 0.756 83 E HN 0.551 nan 8.360 nan 0.000 0.491 84 K N -0.078 120.118 120.400 -0.339 0.000 2.365 84 K HA 0.103 4.425 4.320 0.003 0.000 0.197 84 K C 1.853 178.343 176.600 -0.182 0.000 1.042 84 K CA 0.862 56.807 56.287 -0.569 0.000 0.987 84 K CB 0.094 32.199 32.500 -0.657 0.000 0.779 84 K HN 0.227 nan 8.250 nan 0.000 0.484 85 M N 0.181 119.721 119.600 -0.100 0.000 2.534 85 M HA 0.058 4.540 4.480 0.003 0.000 0.263 85 M C 0.144 176.458 176.300 0.024 0.000 1.152 85 M CA 0.134 55.413 55.300 -0.034 0.000 1.145 85 M CB 0.374 32.947 32.600 -0.044 0.000 1.333 85 M HN -0.019 nan 8.290 nan 0.000 0.477 86 L N 0.957 122.202 121.223 0.036 0.000 2.257 86 L HA 0.329 4.670 4.340 0.003 0.000 0.290 86 L C -0.845 176.112 176.870 0.145 0.000 1.044 86 L CA -0.122 54.756 54.840 0.064 0.000 0.810 86 L CB 0.233 42.297 42.059 0.007 0.000 1.193 86 L HN 0.076 nan 8.230 nan 0.000 0.425 87 H N 4.180 123.276 119.070 0.044 0.000 2.538 87 H HA 0.846 5.404 4.556 0.002 0.000 0.353 87 H C -1.244 174.098 175.328 0.023 0.000 1.109 87 H CA -0.195 55.885 56.048 0.053 0.000 1.192 87 H CB 1.617 31.410 29.762 0.053 0.000 1.555 87 H HN 0.826 nan 8.280 nan 0.000 0.518 88 A N 4.228 126.851 122.820 -0.327 0.000 2.449 88 A HA 0.520 4.841 4.320 0.003 0.000 0.302 88 A C -1.203 176.208 177.584 -0.288 0.000 1.048 88 A CA -0.805 51.118 52.037 -0.189 0.000 0.708 88 A CB 1.498 20.438 19.000 -0.100 0.000 1.274 88 A HN 0.829 nan 8.150 nan 0.000 0.410 89 E N 0.968 121.086 120.200 -0.136 0.000 2.241 89 E HA 0.514 4.865 4.350 0.003 0.000 0.263 89 E C -1.496 175.051 176.600 -0.087 0.000 0.882 89 E CA -0.631 55.696 56.400 -0.122 0.000 0.769 89 E CB 2.421 32.100 29.700 -0.035 0.000 1.185 89 E HN 0.343 nan 8.360 nan 0.000 0.415 90 V N 3.919 123.771 119.914 -0.104 0.000 2.407 90 V HA 0.243 4.364 4.120 0.003 0.000 0.291 90 V C -0.694 175.355 176.094 -0.075 0.000 1.018 90 V CA -0.819 61.434 62.300 -0.077 0.000 0.842 90 V CB 1.402 33.181 31.823 -0.072 0.000 0.996 90 V HN 0.530 nan 8.190 nan 0.000 0.426 91 L N 6.937 128.130 121.223 -0.050 0.000 2.261 91 L HA 0.507 4.849 4.340 0.003 0.000 0.289 91 L C -0.333 176.526 176.870 -0.019 0.000 1.059 91 L CA 0.295 55.110 54.840 -0.042 0.000 0.816 91 L CB 0.447 42.491 42.059 -0.026 0.000 1.191 91 L HN 0.388 nan 8.230 nan 0.000 0.431 92 I N 4.939 125.493 120.570 -0.027 0.000 2.353 92 I HA 0.309 4.481 4.170 0.003 0.000 0.293 92 I C -0.028 176.114 176.117 0.041 0.000 0.992 92 I CA -0.306 61.007 61.300 0.022 0.000 1.268 92 I CB 1.256 39.252 38.000 -0.008 0.000 1.387 92 I HN 0.606 nan 8.210 nan 0.000 0.478 93 N N 6.509 125.279 118.700 0.117 0.000 2.483 93 N HA 0.157 4.899 4.740 0.003 0.000 0.267 93 N C -1.725 173.907 175.510 0.202 0.000 0.998 93 N CA -0.377 52.746 53.050 0.122 0.000 0.918 93 N CB 0.953 39.504 38.487 0.108 0.000 1.215 93 N HN 0.415 nan 8.380 nan 0.000 0.500 94 Y N 4.311 124.605 120.300 -0.010 0.000 2.388 94 Y HA 0.275 4.827 4.550 0.003 0.000 0.328 94 Y C 0.452 176.348 175.900 -0.006 0.000 0.963 94 Y CA -0.431 57.609 58.100 -0.100 0.000 1.240 94 Y CB 0.366 38.613 38.460 -0.354 0.000 1.118 94 Y HN 0.693 nan 8.280 nan 0.000 0.484 95 N N 4.262 122.737 118.700 -0.374 0.000 2.727 95 N HA -0.216 4.526 4.740 0.003 0.000 0.249 95 N C 0.849 176.269 175.510 -0.151 0.000 1.048 95 N CA 1.771 54.610 53.050 -0.351 0.000 0.714 95 N CB -1.079 37.150 38.487 -0.430 0.000 0.959 95 N HN 1.320 nan 8.380 nan 0.000 0.544 96 G N -1.791 106.960 108.800 -0.082 0.000 2.225 96 G HA2 -0.328 3.634 3.960 0.003 0.000 0.254 96 G HA3 -0.328 3.634 3.960 0.003 0.000 0.254 96 G C -0.068 174.829 174.900 -0.006 0.000 0.988 96 G CA 0.659 45.735 45.100 -0.040 0.000 0.625 96 G HN 0.434 nan 8.290 nan 0.000 0.527 97 K N 1.123 121.533 120.400 0.015 0.000 2.258 97 K HA 0.529 4.851 4.320 0.003 0.000 0.284 97 K C 0.184 176.796 176.600 0.020 0.000 1.051 97 K CA -0.060 56.247 56.287 0.033 0.000 0.923 97 K CB 1.342 33.884 32.500 0.070 0.000 1.046 97 K HN 0.379 nan 8.250 nan 0.000 0.474 98 K N 1.559 121.951 120.400 -0.013 0.000 2.345 98 K HA 0.480 4.801 4.320 0.003 0.000 0.255 98 K C -0.914 175.613 176.600 -0.122 0.000 0.934 98 K CA -0.802 55.460 56.287 -0.043 0.000 0.801 98 K CB 2.084 34.570 32.500 -0.024 0.000 1.137 98 K HN 0.141 nan 8.250 nan 0.000 0.424 99 V N 3.835 123.642 119.914 -0.178 0.000 2.531 99 V HA 0.283 4.405 4.120 0.003 0.000 0.301 99 V C -1.087 174.880 176.094 -0.213 0.000 1.034 99 V CA -0.954 61.155 62.300 -0.319 0.000 0.865 99 V CB 1.773 33.224 31.823 -0.621 0.000 0.995 99 V HN 0.565 nan 8.190 nan 0.000 0.424 100 L N 5.024 126.137 121.223 -0.184 0.000 2.255 100 L HA 0.778 5.119 4.340 0.003 0.000 0.289 100 L C 0.634 177.387 176.870 -0.195 0.000 1.046 100 L CA 0.431 55.183 54.840 -0.146 0.000 0.816 100 L CB 0.711 42.714 42.059 -0.093 0.000 1.197 100 L HN 0.724 nan 8.230 nan 0.000 0.427 101 G N 4.627 113.310 108.800 -0.196 0.000 2.356 101 G HA2 0.565 4.526 3.960 0.003 0.000 0.298 101 G HA3 0.565 4.526 3.960 0.003 0.000 0.298 101 G C -1.260 173.451 174.900 -0.314 0.000 1.145 101 G CA -0.377 44.584 45.100 -0.231 0.000 0.850 101 G HN 0.483 nan 8.290 nan 0.000 0.487 102 V N 2.895 122.497 119.914 -0.520 0.000 2.638 102 V HA 0.418 4.540 4.120 0.003 0.000 0.306 102 V C -0.583 175.254 176.094 -0.429 0.000 1.052 102 V CA -0.864 61.088 62.300 -0.580 0.000 0.885 102 V CB 1.668 32.977 31.823 -0.857 0.000 0.999 102 V HN 0.727 nan 8.190 nan 0.000 0.424 103 L N 4.481 125.517 121.223 -0.310 0.000 2.272 103 L HA 0.750 5.091 4.340 0.003 0.000 0.289 103 L C -0.614 176.163 176.870 -0.154 0.000 1.032 103 L CA 0.336 55.088 54.840 -0.147 0.000 0.810 103 L CB 1.046 43.070 42.059 -0.059 0.000 1.205 103 L HN 0.774 nan 8.230 nan 0.000 0.422 104 N N 3.163 121.911 118.700 0.080 0.000 2.425 104 N HA 0.234 4.976 4.740 0.003 0.000 0.289 104 N C -1.816 173.841 175.510 0.245 0.000 1.074 104 N CA -0.493 52.702 53.050 0.241 0.000 0.905 104 N CB 1.010 39.719 38.487 0.370 0.000 1.586 104 N HN 0.497 nan 8.380 nan 0.000 0.490 105 Y N 2.582 122.974 120.300 0.153 0.000 2.569 105 Y HA 0.149 4.700 4.550 0.002 0.000 0.332 105 Y C -0.112 175.857 175.900 0.115 0.000 1.120 105 Y CA 0.296 58.462 58.100 0.110 0.000 1.416 105 Y CB 0.417 38.932 38.460 0.092 0.000 1.210 105 Y HN 0.427 nan 8.280 nan 0.000 0.528 106 D N 6.022 126.165 120.400 -0.429 0.000 2.359 106 D HA 0.073 4.715 4.640 0.003 0.000 0.230 106 D C 0.306 176.317 176.300 -0.481 0.000 1.118 106 D CA -0.048 53.783 54.000 -0.282 0.000 0.844 106 D CB 0.995 41.709 40.800 -0.143 0.000 1.059 106 D HN 0.822 nan 8.370 nan 0.000 0.493 107 E N 1.993 122.073 120.200 -0.201 0.000 2.106 107 E HA -0.093 4.258 4.350 0.003 0.000 0.192 107 E C 1.828 178.397 176.600 -0.052 0.000 0.984 107 E CA 0.706 57.070 56.400 -0.060 0.000 0.806 107 E CB 0.183 29.942 29.700 0.098 0.000 0.750 107 E HN 0.647 nan 8.360 nan 0.000 0.458 108 G N 1.327 110.094 108.800 -0.054 0.000 2.418 108 G HA2 -0.214 3.747 3.960 0.003 0.000 0.217 108 G HA3 -0.214 3.747 3.960 0.003 0.000 0.217 108 G C 1.547 176.420 174.900 -0.046 0.000 1.158 108 G CA 0.374 45.453 45.100 -0.034 0.000 0.771 108 G HN 0.091 nan 8.290 nan 0.000 0.545 109 L N -0.069 121.107 121.223 -0.078 0.000 2.418 109 L HA 0.111 4.453 4.340 0.003 0.000 0.218 109 L C 1.098 177.944 176.870 -0.040 0.000 1.125 109 L CA 0.565 55.368 54.840 -0.062 0.000 0.835 109 L CB -0.259 41.765 42.059 -0.059 0.000 0.953 109 L HN 0.289 nan 8.230 nan 0.000 0.454 110 D N -0.562 119.766 120.400 -0.120 0.000 2.705 110 D HA -0.310 4.332 4.640 0.003 0.000 0.240 110 D C -0.718 175.604 176.300 0.037 0.000 1.137 110 D CA 0.707 54.673 54.000 -0.057 0.000 0.677 110 D CB -1.122 39.739 40.800 0.101 0.000 1.049 110 D HN 0.338 nan 8.370 nan 0.000 0.427 111 Y N -0.872 119.190 120.300 -0.396 0.000 2.521 111 Y HA 0.446 4.997 4.550 0.002 0.000 0.332 111 Y C -2.498 173.311 175.900 -0.150 0.000 1.121 111 Y CA -1.917 56.102 58.100 -0.136 0.000 1.037 111 Y CB 1.836 40.242 38.460 -0.091 0.000 1.330 111 Y HN -0.100 nan 8.280 nan 0.000 0.452 112 P HA 0.130 nan 4.420 nan 0.000 0.268 112 P C -0.688 176.510 177.300 -0.170 0.000 1.541 112 P CA 0.260 63.267 63.100 -0.154 0.000 1.093 112 P CB 0.401 32.023 31.700 -0.131 0.000 1.551 113 V N 5.436 125.403 119.914 0.088 0.000 2.529 113 V HA 0.074 4.195 4.120 0.003 0.000 0.292 113 V C 0.988 177.200 176.094 0.197 0.000 1.028 113 V CA 0.553 62.986 62.300 0.221 0.000 1.074 113 V CB -0.079 31.870 31.823 0.209 0.000 0.958 113 V HN 0.453 nan 8.190 nan 0.000 0.481 114 M N 7.068 126.777 119.600 0.182 0.000 2.227 114 M HA 0.558 5.039 4.480 0.003 0.000 0.335 114 M C -0.818 175.616 176.300 0.223 0.000 1.053 114 M CA -0.389 54.983 55.300 0.120 0.000 0.973 114 M CB 1.403 34.026 32.600 0.038 0.000 1.623 114 M HN 0.798 nan 8.290 nan 0.000 0.434 115 Y N 0.872 121.197 120.300 0.041 0.000 2.655 115 Y HA 0.975 5.526 4.550 0.002 0.000 0.336 115 Y C -1.636 174.305 175.900 0.068 0.000 1.154 115 Y CA -1.378 56.761 58.100 0.066 0.000 1.055 115 Y CB 1.414 39.911 38.460 0.062 0.000 1.295 115 Y HN 0.697 nan 8.280 nan 0.000 0.465 116 A N 1.810 124.754 122.820 0.207 0.000 2.574 116 A HA 0.788 5.110 4.320 0.003 0.000 0.297 116 A C -1.769 175.956 177.584 0.235 0.000 1.062 116 A CA -1.115 50.972 52.037 0.085 0.000 0.686 116 A CB 1.942 20.979 19.000 0.061 0.000 1.285 116 A HN 0.701 nan 8.150 nan 0.000 0.403 117 K N 0.973 121.403 120.400 0.051 0.000 2.464 117 K HA 0.364 4.686 4.320 0.003 0.000 0.253 117 K C -0.851 175.703 176.600 -0.077 0.000 0.933 117 K CA -0.612 55.739 56.287 0.106 0.000 0.801 117 K CB 2.811 35.393 32.500 0.137 0.000 1.271 117 K HN 0.860 nan 8.250 nan 0.000 0.430 118 E N 2.287 122.491 120.200 0.007 0.000 2.384 118 E HA 0.154 4.505 4.350 0.003 0.000 0.266 118 E C -0.510 176.087 176.600 -0.006 0.000 1.012 118 E CA -0.461 55.912 56.400 -0.044 0.000 0.901 118 E CB 0.713 30.468 29.700 0.092 0.000 0.967 118 E HN 0.372 nan 8.360 nan 0.000 0.435 119 V N 1.761 121.657 119.914 -0.031 0.000 3.155 119 V HA 0.588 4.709 4.120 0.003 0.000 0.313 119 V C -0.224 175.869 176.094 -0.003 0.000 1.162 119 V CA -1.079 61.216 62.300 -0.009 0.000 1.048 119 V CB 1.293 33.105 31.823 -0.018 0.000 1.092 119 V HN 0.635 nan 8.190 nan 0.000 0.447 120 L N 0.000 121.225 121.223 0.004 0.000 2.949 120 L HA 0.000 4.342 4.340 0.003 0.000 0.249 120 L CA 0.000 54.843 54.840 0.005 0.000 0.813 120 L CB 0.000 42.065 42.059 0.009 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502