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 2x1p_1_B DATA FIRST_RESID 3 DATA SEQUENCE QLQESGGGLV QAGGSLRLSc AAXXXXXXSF AMGWFRQAPG KEREFVASIS DATA SEQUENCE RSGTLTRYAD SAKGRFTISV DNAKNTVSLQ MDNLNPDDTA VYYcAADLHR DATA SEQUENCE PYGPGTQRSD EYDSWGQGTQ VTVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.974 176.000 -0.043 0.000 1.003 3 Q CA 0.000 55.777 55.803 -0.044 0.000 1.022 3 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 4 L N 2.056 123.248 121.223 -0.052 0.000 2.295 4 L HA 0.503 4.843 4.340 0.000 0.000 0.285 4 L C -0.293 176.578 176.870 0.001 0.000 1.035 4 L CA -0.808 54.007 54.840 -0.043 0.000 0.806 4 L CB 1.456 43.450 42.059 -0.108 0.000 1.214 4 L HN 0.496 nan 8.230 nan 0.000 0.426 5 Q N 3.378 123.190 119.800 0.020 0.000 2.400 5 Q HA 0.245 4.585 4.340 0.000 0.000 0.255 5 Q C -0.747 175.283 176.000 0.049 0.000 1.008 5 Q CA -0.139 55.686 55.803 0.036 0.000 0.841 5 Q CB 1.154 29.916 28.738 0.039 0.000 1.220 5 Q HN 0.518 nan 8.270 nan 0.000 0.474 6 E N 1.910 122.144 120.200 0.057 0.000 2.283 6 E HA 0.702 5.052 4.350 0.000 0.000 0.271 6 E C -1.038 175.618 176.600 0.093 0.000 1.031 6 E CA -0.340 56.114 56.400 0.091 0.000 0.868 6 E CB 0.835 30.591 29.700 0.093 0.000 1.094 6 E HN 0.755 nan 8.360 nan 0.000 0.401 7 S N 1.300 117.071 115.700 0.118 0.000 2.596 7 S HA 0.834 5.304 4.470 0.000 0.000 0.270 7 S C 0.036 174.671 174.600 0.058 0.000 1.155 7 S CA -0.311 57.932 58.200 0.072 0.000 0.827 7 S CB 1.411 64.644 63.200 0.054 0.000 1.130 7 S HN 1.066 nan 8.310 nan 0.000 0.467 8 G N -0.301 108.508 108.800 0.014 0.000 2.548 8 G HA2 0.483 4.443 3.960 0.000 0.000 0.208 8 G HA3 0.483 4.443 3.960 0.000 0.000 0.208 8 G C 0.597 175.471 174.900 -0.044 0.000 1.308 8 G CA 0.364 45.447 45.100 -0.028 0.000 0.924 8 G HN 2.894 nan 8.290 nan 0.000 0.540 9 G N -2.215 106.527 108.800 -0.096 0.000 2.582 9 G HA2 0.515 4.475 3.960 0.000 0.000 0.222 9 G HA3 0.515 4.475 3.960 0.000 0.000 0.222 9 G C 0.852 175.699 174.900 -0.088 0.000 1.311 9 G CA 1.047 46.081 45.100 -0.110 0.000 0.915 9 G HN 3.287 nan 8.290 nan 0.000 0.528 10 G N -2.180 106.579 108.800 -0.069 0.000 2.362 10 G HA2 0.489 4.449 3.960 0.000 0.000 0.517 10 G HA3 0.489 4.449 3.960 0.000 0.000 0.517 10 G C -0.986 173.886 174.900 -0.048 0.000 1.256 10 G CA 0.228 45.299 45.100 -0.049 0.000 1.027 10 G HN 2.231 nan 8.290 nan 0.000 0.491 11 L N 0.099 121.300 121.223 -0.036 0.000 2.295 11 L HA 0.902 5.242 4.340 0.000 0.000 0.285 11 L C 0.013 176.862 176.870 -0.035 0.000 1.035 11 L CA -0.732 54.092 54.840 -0.028 0.000 0.806 11 L CB 1.419 43.468 42.059 -0.016 0.000 1.214 11 L HN 1.474 nan 8.230 nan 0.000 0.426 12 V N 5.082 124.975 119.914 -0.034 0.000 3.012 12 V HA 0.397 4.518 4.120 0.000 0.000 0.307 12 V C -0.781 175.299 176.094 -0.023 0.000 1.166 12 V CA -0.623 61.655 62.300 -0.037 0.000 0.974 12 V CB 2.187 33.975 31.823 -0.059 0.000 1.040 12 V HN 0.951 nan 8.190 nan 0.000 0.428 13 Q N 3.538 123.326 119.800 -0.020 0.000 2.352 13 Q HA 0.609 4.949 4.340 0.000 0.000 0.260 13 Q C 0.261 176.256 176.000 -0.008 0.000 0.976 13 Q CA 0.173 55.969 55.803 -0.011 0.000 0.881 13 Q CB 1.405 30.137 28.738 -0.011 0.000 1.235 13 Q HN 1.207 nan 8.270 nan 0.000 0.419 14 A N 2.452 125.272 122.820 -0.000 0.000 2.565 14 A HA 0.345 4.665 4.320 0.000 0.000 0.237 14 A C 1.162 178.748 177.584 0.003 0.000 1.053 14 A CA 0.857 52.898 52.037 0.006 0.000 0.755 14 A CB -0.651 18.356 19.000 0.011 0.000 0.980 14 A HN 1.313 nan 8.150 nan 0.000 0.506 15 G N 1.323 110.127 108.800 0.007 0.000 2.241 15 G HA2 -0.018 3.942 3.960 0.000 0.000 0.244 15 G HA3 -0.018 3.942 3.960 0.000 0.000 0.244 15 G C 1.033 175.931 174.900 -0.004 0.000 0.998 15 G CA 0.564 45.665 45.100 0.003 0.000 0.621 15 G HN 1.977 nan 8.290 nan 0.000 0.519 16 G N -0.315 108.477 108.800 -0.012 0.000 2.563 16 G HA2 0.601 4.561 3.960 0.000 0.000 0.283 16 G HA3 0.601 4.561 3.960 0.000 0.000 0.283 16 G C -0.039 174.836 174.900 -0.042 0.000 1.309 16 G CA 0.745 45.828 45.100 -0.027 0.000 1.022 16 G HN 0.978 nan 8.290 nan 0.000 0.501 17 S N -1.381 114.281 115.700 -0.065 0.000 2.568 17 S HA 0.726 5.196 4.470 0.000 0.000 0.293 17 S C -0.779 173.739 174.600 -0.137 0.000 1.089 17 S CA -0.398 57.741 58.200 -0.101 0.000 0.945 17 S CB 1.639 64.787 63.200 -0.087 0.000 1.077 17 S HN 0.446 nan 8.310 nan 0.000 0.485 18 L N 1.563 122.662 121.223 -0.207 0.000 2.434 18 L HA 0.606 4.946 4.340 0.000 0.000 0.260 18 L C -0.525 176.172 176.870 -0.288 0.000 0.983 18 L CA -0.619 54.081 54.840 -0.233 0.000 0.820 18 L CB 2.338 44.232 42.059 -0.275 0.000 1.361 18 L HN 0.486 nan 8.230 nan 0.000 0.410 19 R N 2.825 123.182 120.500 -0.238 0.000 2.393 19 R HA 0.686 5.026 4.340 0.000 0.000 0.315 19 R C -1.491 174.664 176.300 -0.242 0.000 0.952 19 R CA -0.529 55.421 56.100 -0.249 0.000 0.842 19 R CB 1.125 31.327 30.300 -0.164 0.000 1.163 19 R HN 0.555 nan 8.270 nan 0.000 0.450 20 L N 2.010 123.026 121.223 -0.345 0.000 2.375 20 L HA 0.576 4.916 4.340 0.000 0.000 0.268 20 L C -0.022 176.782 176.870 -0.109 0.000 1.058 20 L CA -0.790 53.896 54.840 -0.258 0.000 0.803 20 L CB 1.974 43.763 42.059 -0.450 0.000 1.212 20 L HN 0.603 nan 8.230 nan 0.000 0.451 21 S N -0.156 115.630 115.700 0.143 0.000 2.595 21 S HA 0.666 5.136 4.470 0.000 0.000 0.281 21 S C -1.457 173.373 174.600 0.384 0.000 1.117 21 S CA -0.539 57.814 58.200 0.256 0.000 0.873 21 S CB 2.315 65.586 63.200 0.118 0.000 1.108 21 S HN 0.714 nan 8.310 nan 0.000 0.477 22 c N 1.622 120.414 118.600 0.320 0.000 3.171 22 c HA 0.902 5.472 4.570 0.000 0.000 0.336 22 c C -1.419 172.746 174.090 0.125 0.000 1.198 22 c CA 0.024 56.450 56.329 0.162 0.000 1.319 22 c CB 0.546 43.036 42.510 -0.033 0.000 1.682 22 c HN 1.173 nan 8.230 nan 0.000 0.497 23 A N 2.811 125.684 122.820 0.089 0.000 2.589 23 A HA 0.892 5.212 4.320 0.000 0.000 0.296 23 A C -0.354 177.292 177.584 0.103 0.000 1.062 23 A CA 0.280 52.380 52.037 0.106 0.000 0.686 23 A CB 0.871 19.921 19.000 0.084 0.000 1.282 23 A HN 2.241 nan 8.150 nan 0.000 0.404 32 F N 1.856 121.756 119.950 -0.084 0.000 2.668 32 F HA 0.918 5.445 4.527 0.000 0.000 0.309 32 F C -0.423 175.334 175.800 -0.071 0.000 1.117 32 F CA -0.962 56.975 58.000 -0.104 0.000 0.951 32 F CB 0.783 39.717 39.000 -0.110 0.000 1.323 32 F HN 0.651 nan 8.300 nan 0.000 0.451 33 A N 2.974 125.881 122.820 0.145 0.000 2.363 33 A HA 0.612 4.932 4.320 0.000 0.000 0.270 33 A C -0.408 177.380 177.584 0.340 0.000 1.121 33 A CA -0.453 51.664 52.037 0.133 0.000 0.800 33 A CB 0.532 19.570 19.000 0.064 0.000 1.052 33 A HN 1.006 nan 8.150 nan 0.000 0.493 34 M N 3.458 123.223 119.600 0.276 0.000 2.180 34 M HA 0.624 5.104 4.480 0.000 0.000 0.350 34 M C 0.069 176.494 176.300 0.209 0.000 1.125 34 M CA 0.218 55.676 55.300 0.263 0.000 1.031 34 M CB 1.264 33.977 32.600 0.188 0.000 1.623 34 M HN 0.671 nan 8.290 nan 0.000 0.451 35 G N 3.567 112.422 108.800 0.092 0.000 2.537 35 G HA2 0.719 4.680 3.960 0.000 0.000 0.308 35 G HA3 0.719 4.680 3.960 0.000 0.000 0.308 35 G C -2.403 172.261 174.900 -0.393 0.000 1.237 35 G CA -0.645 44.431 45.100 -0.041 0.000 0.968 35 G HN 0.805 nan 8.290 nan 0.000 0.481 36 W N -0.268 120.851 121.300 -0.301 0.000 2.739 36 W HA 0.698 5.359 4.660 0.000 0.000 0.331 36 W C -1.130 175.132 176.519 -0.429 0.000 1.049 36 W CA -0.631 56.604 57.345 -0.183 0.000 1.234 36 W CB 2.053 31.452 29.460 -0.101 0.000 1.404 36 W HN 0.301 nan 8.180 nan 0.000 0.477 37 F N 2.320 122.414 119.950 0.239 0.000 2.577 37 F HA 0.663 5.190 4.527 0.000 0.000 0.318 37 F C 0.305 176.210 175.800 0.176 0.000 1.065 37 F CA -1.403 56.726 58.000 0.215 0.000 0.929 37 F CB 1.972 41.159 39.000 0.312 0.000 1.237 37 F HN 0.212 nan 8.300 nan 0.000 0.468 38 R N 1.376 121.971 120.500 0.160 0.000 2.807 38 R HA 0.717 5.057 4.340 0.000 0.000 0.276 38 R C -1.721 174.607 176.300 0.046 0.000 0.979 38 R CA -0.992 55.017 56.100 -0.153 0.000 0.928 38 R CB 2.448 32.263 30.300 -0.808 0.000 1.191 38 R HN 0.748 nan 8.270 nan 0.000 0.471 39 Q N 1.755 121.590 119.800 0.058 0.000 2.275 39 Q HA 0.538 4.879 4.340 0.000 0.000 0.258 39 Q C -1.939 174.099 176.000 0.063 0.000 0.960 39 Q CA -0.540 55.319 55.803 0.094 0.000 0.801 39 Q CB 2.380 31.210 28.738 0.153 0.000 1.302 39 Q HN 0.864 nan 8.270 nan 0.000 0.433 40 A N 4.588 127.433 122.820 0.041 0.000 2.337 40 A HA 0.803 5.124 4.320 0.000 0.000 0.329 40 A C -2.578 175.028 177.584 0.037 0.000 1.146 40 A CA -1.684 50.378 52.037 0.042 0.000 0.800 40 A CB 0.797 19.821 19.000 0.040 0.000 1.220 40 A HN 0.571 nan 8.150 nan 0.000 0.472 41 P HA 0.248 nan 4.420 nan 0.000 0.264 41 P C 1.104 178.418 177.300 0.023 0.000 1.183 41 P CA 2.048 65.163 63.100 0.026 0.000 0.763 41 P CB 0.602 32.317 31.700 0.025 0.000 0.807 42 G N 1.816 110.627 108.800 0.018 0.000 2.225 42 G HA2 -0.248 3.712 3.960 0.000 0.000 0.254 42 G HA3 -0.248 3.712 3.960 0.000 0.000 0.254 42 G C 0.025 174.936 174.900 0.020 0.000 0.988 42 G CA 0.030 45.140 45.100 0.017 0.000 0.625 42 G HN 0.563 nan 8.290 nan 0.000 0.527 43 K N 0.546 120.961 120.400 0.024 0.000 2.267 43 K HA 0.524 4.844 4.320 0.000 0.000 0.246 43 K C -0.043 176.575 176.600 0.030 0.000 0.954 43 K CA -0.782 55.522 56.287 0.029 0.000 0.824 43 K CB 2.128 34.649 32.500 0.035 0.000 1.167 43 K HN 0.256 nan 8.250 nan 0.000 0.431 44 E N 2.312 122.533 120.200 0.035 0.000 2.413 44 E HA -0.059 4.292 4.350 0.000 0.000 0.263 44 E C -0.320 176.316 176.600 0.060 0.000 1.015 44 E CA -0.167 56.257 56.400 0.041 0.000 0.916 44 E CB 0.726 30.455 29.700 0.048 0.000 0.947 44 E HN 0.310 nan 8.360 nan 0.000 0.440 45 R N 2.910 123.448 120.500 0.062 0.000 2.640 45 R HA -0.046 4.294 4.340 0.000 0.000 0.270 45 R C -0.662 175.749 176.300 0.184 0.000 1.024 45 R CA 0.704 56.869 56.100 0.109 0.000 1.085 45 R CB 0.440 30.784 30.300 0.073 0.000 0.963 45 R HN 0.547 nan 8.270 nan 0.000 0.426 46 E N 3.368 123.704 120.200 0.227 0.000 2.222 46 E HA 0.122 4.473 4.350 0.000 0.000 0.267 46 E C -1.161 175.636 176.600 0.327 0.000 0.884 46 E CA -0.841 55.708 56.400 0.247 0.000 0.764 46 E CB 1.451 31.231 29.700 0.134 0.000 1.169 46 E HN 0.403 nan 8.360 nan 0.000 0.413 47 F N 2.944 122.975 119.950 0.135 0.000 2.563 47 F HA 0.003 4.531 4.527 0.000 0.000 0.363 47 F C 0.346 176.070 175.800 -0.127 0.000 1.123 47 F CA 0.366 58.211 58.000 -0.260 0.000 1.307 47 F CB 0.621 39.518 39.000 -0.171 0.000 1.115 47 F HN 0.262 nan 8.300 nan 0.000 0.592 48 V N 3.544 122.862 119.914 -0.993 0.000 2.840 48 V HA 0.555 4.675 4.120 0.000 0.000 0.234 48 V C 0.388 175.967 176.094 -0.857 0.000 1.159 48 V CA 0.578 62.540 62.300 -0.563 0.000 1.194 48 V CB -0.177 31.602 31.823 -0.074 0.000 0.971 48 V HN 0.991 nan 8.190 nan 0.000 0.494 49 A N -0.053 122.092 122.820 -1.125 0.000 2.608 49 A HA 0.781 5.101 4.320 0.000 0.000 0.292 49 A C -0.773 176.638 177.584 -0.289 0.000 1.066 49 A CA 0.272 51.916 52.037 -0.656 0.000 0.676 49 A CB 1.655 20.513 19.000 -0.237 0.000 1.277 49 A HN 0.619 nan 8.150 nan 0.000 0.413 50 S N -0.024 115.690 115.700 0.024 0.000 2.618 50 S HA 0.885 5.355 4.470 0.000 0.000 0.277 50 S C -0.940 173.709 174.600 0.081 0.000 1.138 50 S CA -0.534 57.789 58.200 0.206 0.000 0.844 50 S CB 1.543 64.998 63.200 0.426 0.000 1.127 50 S HN 1.823 nan 8.310 nan 0.000 0.474 51 I N 1.560 122.204 120.570 0.122 0.000 2.752 51 I HA 0.504 4.674 4.170 0.000 0.000 0.295 51 I C -0.187 175.971 176.117 0.069 0.000 1.219 51 I CA -0.444 60.898 61.300 0.071 0.000 1.030 51 I CB 2.357 40.401 38.000 0.073 0.000 1.259 51 I HN 1.067 nan 8.210 nan 0.000 0.423 52 S N 6.163 121.890 115.700 0.044 0.000 2.584 52 S HA 0.225 4.695 4.470 0.000 0.000 0.270 52 S C 1.248 175.840 174.600 -0.013 0.000 1.346 52 S CA -0.347 57.869 58.200 0.027 0.000 1.018 52 S CB 1.309 64.534 63.200 0.042 0.000 0.899 52 S HN 0.872 nan 8.310 nan 0.000 0.542 53 R N 1.081 121.547 120.500 -0.057 0.000 2.119 53 R HA -0.173 4.167 4.340 0.000 0.000 0.246 53 R C 2.258 178.521 176.300 -0.062 0.000 1.146 53 R CA 2.212 58.236 56.100 -0.126 0.000 0.962 53 R CB -1.102 29.109 30.300 -0.149 0.000 0.863 53 R HN 0.920 nan 8.270 nan 0.000 0.442 54 S N -1.251 114.443 115.700 -0.010 0.000 2.419 54 S HA -0.022 4.448 4.470 0.000 0.000 0.233 54 S C 1.551 176.154 174.600 0.004 0.000 1.016 54 S CA 1.209 59.411 58.200 0.004 0.000 0.974 54 S CB -0.218 62.995 63.200 0.022 0.000 0.786 54 S HN 0.658 nan 8.310 nan 0.000 0.492 55 G N 0.467 109.272 108.800 0.009 0.000 2.176 55 G HA2 -0.311 3.649 3.960 0.000 0.000 0.253 55 G HA3 -0.311 3.649 3.960 0.000 0.000 0.253 55 G C 0.851 175.770 174.900 0.031 0.000 0.979 55 G CA 1.068 46.181 45.100 0.021 0.000 0.641 55 G HN 1.193 nan 8.290 nan 0.000 0.530 56 T N -1.844 112.728 114.554 0.030 0.000 3.014 56 T HA 0.595 4.946 4.350 0.000 0.000 0.250 56 T C 0.852 175.577 174.700 0.042 0.000 1.060 56 T CA 0.396 62.517 62.100 0.035 0.000 1.040 56 T CB 0.331 69.216 68.868 0.027 0.000 0.971 56 T HN 0.445 nan 8.240 nan 0.000 0.497 57 L N 2.815 124.062 121.223 0.040 0.000 2.333 57 L HA 0.661 5.002 4.340 0.000 0.000 0.280 57 L C -0.118 176.771 176.870 0.033 0.000 1.004 57 L CA -0.824 54.042 54.840 0.043 0.000 0.820 57 L CB 2.079 44.164 42.059 0.044 0.000 1.247 57 L HN 0.253 nan 8.230 nan 0.000 0.416 58 T N 0.007 114.575 114.554 0.024 0.000 2.901 58 T HA 0.687 5.037 4.350 0.000 0.000 0.293 58 T C -0.690 173.973 174.700 -0.062 0.000 1.084 58 T CA -0.987 61.078 62.100 -0.058 0.000 1.008 58 T CB 2.699 71.496 68.868 -0.118 0.000 1.170 58 T HN 0.595 nan 8.240 nan 0.000 0.509 59 R N 0.695 121.100 120.500 -0.158 0.000 2.621 59 R HA 0.567 4.907 4.340 0.000 0.000 0.284 59 R C -1.993 174.212 176.300 -0.157 0.000 0.998 59 R CA -0.781 55.313 56.100 -0.009 0.000 0.895 59 R CB 1.590 31.980 30.300 0.150 0.000 1.195 59 R HN 0.774 nan 8.270 nan 0.000 0.450 60 Y N 1.273 121.704 120.300 0.218 0.000 2.409 60 Y HA 0.517 5.067 4.550 0.000 0.000 0.343 60 Y C 0.430 176.442 175.900 0.185 0.000 0.973 60 Y CA -0.596 57.584 58.100 0.134 0.000 1.064 60 Y CB 2.260 40.748 38.460 0.045 0.000 1.207 60 Y HN 0.742 nan 8.280 nan 0.000 0.452 61 A N 1.707 124.690 122.820 0.272 0.000 2.448 61 A HA 0.078 4.398 4.320 0.000 0.000 0.239 61 A C 0.993 178.648 177.584 0.119 0.000 1.080 61 A CA -0.120 52.061 52.037 0.241 0.000 0.779 61 A CB 0.185 19.272 19.000 0.145 0.000 1.026 61 A HN 0.897 nan 8.150 nan 0.000 0.499 62 D N 0.740 121.195 120.400 0.092 0.000 2.149 62 D HA -0.177 4.463 4.640 0.000 0.000 0.194 62 D C 2.258 178.530 176.300 -0.047 0.000 1.001 62 D CA 2.268 56.284 54.000 0.028 0.000 0.849 62 D CB -0.298 40.521 40.800 0.032 0.000 0.939 62 D HN 0.674 nan 8.370 nan 0.000 0.449 63 S N -0.344 115.316 115.700 -0.066 0.000 2.522 63 S HA 0.166 4.636 4.470 0.000 0.000 0.227 63 S C 1.839 176.205 174.600 -0.390 0.000 0.986 63 S CA 0.683 58.789 58.200 -0.156 0.000 0.929 63 S CB 0.293 63.439 63.200 -0.089 0.000 0.769 63 S HN 0.252 nan 8.310 nan 0.000 0.529 64 A N 1.421 124.010 122.820 -0.384 0.000 2.063 64 A HA 0.315 4.635 4.320 0.000 0.000 0.211 64 A C 0.899 178.203 177.584 -0.466 0.000 1.177 64 A CA -0.167 51.461 52.037 -0.682 0.000 0.759 64 A CB -0.208 18.687 19.000 -0.175 0.000 0.857 64 A HN 0.456 nan 8.150 nan 0.000 0.468 65 K N 0.080 120.328 120.400 -0.253 0.000 2.491 65 K HA 0.269 4.590 4.320 0.000 0.000 0.279 65 K C 1.092 177.528 176.600 -0.273 0.000 1.026 65 K CA 0.744 56.878 56.287 -0.255 0.000 1.070 65 K CB -0.074 32.367 32.500 -0.099 0.000 0.887 65 K HN 0.668 nan 8.250 nan 0.000 0.481 66 G N 2.823 111.436 108.800 -0.312 0.000 2.199 66 G HA2 -0.347 3.613 3.960 0.000 0.000 0.254 66 G HA3 -0.347 3.613 3.960 0.000 0.000 0.254 66 G C 0.707 175.506 174.900 -0.169 0.000 0.982 66 G CA 0.624 45.600 45.100 -0.206 0.000 0.632 66 G HN 0.734 nan 8.290 nan 0.000 0.529 67 R N -1.849 118.533 120.500 -0.196 0.000 2.568 67 R HA 0.537 4.877 4.340 0.000 0.000 0.254 67 R C 0.168 176.582 176.300 0.191 0.000 0.925 67 R CA -0.265 55.803 56.100 -0.053 0.000 1.025 67 R CB 0.376 30.637 30.300 -0.065 0.000 1.428 67 R HN 0.228 nan 8.270 nan 0.000 0.573 68 F N 1.638 121.477 119.950 -0.184 0.000 2.507 68 F HA 0.607 5.134 4.527 0.000 0.000 0.327 68 F C -0.097 175.613 175.800 -0.151 0.000 1.068 68 F CA -1.507 56.411 58.000 -0.136 0.000 0.965 68 F CB 2.150 41.115 39.000 -0.058 0.000 1.192 68 F HN -0.213 nan 8.300 nan 0.000 0.476 69 T N 3.601 118.244 114.554 0.149 0.000 2.879 69 T HA 0.504 4.854 4.350 0.000 0.000 0.290 69 T C -0.704 174.094 174.700 0.164 0.000 0.993 69 T CA -0.382 61.824 62.100 0.176 0.000 0.975 69 T CB 1.773 70.676 68.868 0.060 0.000 0.981 69 T HN 0.504 nan 8.240 nan 0.000 0.439 70 I N 3.498 124.227 120.570 0.265 0.000 2.392 70 I HA 0.698 4.868 4.170 0.000 0.000 0.295 70 I C -0.213 175.962 176.117 0.096 0.000 0.985 70 I CA -0.062 61.292 61.300 0.090 0.000 1.221 70 I CB 0.901 38.919 38.000 0.029 0.000 1.366 70 I HN 0.812 nan 8.210 nan 0.000 0.467 71 S N 5.870 121.614 115.700 0.073 0.000 2.607 71 S HA 0.701 5.171 4.470 0.000 0.000 0.273 71 S C -1.301 173.341 174.600 0.071 0.000 1.148 71 S CA -0.775 57.464 58.200 0.066 0.000 0.833 71 S CB 1.926 65.154 63.200 0.045 0.000 1.130 71 S HN 0.376 nan 8.310 nan 0.000 0.470 72 V N 1.844 121.789 119.914 0.052 0.000 2.495 72 V HA 0.495 4.615 4.120 0.000 0.000 0.298 72 V C -0.929 175.182 176.094 0.029 0.000 1.031 72 V CA -0.558 61.767 62.300 0.042 0.000 0.871 72 V CB 1.708 33.543 31.823 0.020 0.000 0.988 72 V HN 1.016 nan 8.190 nan 0.000 0.432 73 D N 3.777 124.194 120.400 0.028 0.000 2.380 73 D HA 0.180 4.820 4.640 0.000 0.000 0.230 73 D C 0.789 177.096 176.300 0.011 0.000 1.154 73 D CA -0.128 53.884 54.000 0.019 0.000 0.859 73 D CB 0.873 41.686 40.800 0.022 0.000 1.045 73 D HN 0.453 nan 8.370 nan 0.000 0.495 74 N N 2.645 121.348 118.700 0.005 0.000 2.396 74 N HA -0.090 4.650 4.740 0.000 0.000 0.180 74 N C 1.333 176.843 175.510 -0.000 0.000 1.028 74 N CA 0.541 53.590 53.050 -0.002 0.000 0.893 74 N CB 0.281 38.767 38.487 -0.002 0.000 0.967 74 N HN 0.511 nan 8.380 nan 0.000 0.440 75 A N 1.387 124.210 122.820 0.004 0.000 1.898 75 A HA -0.018 4.302 4.320 0.000 0.000 0.214 75 A C 2.022 179.611 177.584 0.008 0.000 1.183 75 A CA 1.022 53.062 52.037 0.006 0.000 0.622 75 A CB -0.030 18.974 19.000 0.006 0.000 0.824 75 A HN 0.127 nan 8.150 nan 0.000 0.444 76 K N -0.808 119.599 120.400 0.011 0.000 2.393 76 K HA 0.084 4.404 4.320 0.000 0.000 0.193 76 K C -0.508 176.104 176.600 0.019 0.000 1.026 76 K CA 0.377 56.674 56.287 0.016 0.000 1.064 76 K CB -0.025 32.488 32.500 0.021 0.000 0.833 76 K HN 0.602 nan 8.250 nan 0.000 0.521 77 N N 1.877 120.583 118.700 0.011 0.000 2.714 77 N HA -0.165 4.575 4.740 0.000 0.000 0.253 77 N C -0.756 174.770 175.510 0.026 0.000 1.024 77 N CA 0.828 53.881 53.050 0.004 0.000 0.726 77 N CB -1.095 37.391 38.487 -0.001 0.000 0.908 77 N HN 0.367 nan 8.380 nan 0.000 0.542 78 T N -3.900 110.676 114.554 0.038 0.000 2.942 78 T HA 0.786 5.136 4.350 0.000 0.000 0.289 78 T C -0.127 174.625 174.700 0.087 0.000 1.044 78 T CA -0.824 61.317 62.100 0.070 0.000 1.023 78 T CB 2.468 71.378 68.868 0.070 0.000 1.123 78 T HN -0.075 nan 8.240 nan 0.000 0.512 79 V N 1.304 121.307 119.914 0.149 0.000 2.656 79 V HA 0.680 4.800 4.120 0.000 0.000 0.307 79 V C -0.287 175.970 176.094 0.271 0.000 1.051 79 V CA -0.746 61.679 62.300 0.209 0.000 0.893 79 V CB 2.134 34.124 31.823 0.278 0.000 0.999 79 V HN 1.129 nan 8.190 nan 0.000 0.426 80 S N 3.836 119.637 115.700 0.167 0.000 2.536 80 S HA 0.752 5.222 4.470 0.000 0.000 0.298 80 S C -0.975 173.547 174.600 -0.130 0.000 1.083 80 S CA -0.471 57.752 58.200 0.039 0.000 0.995 80 S CB 1.782 64.974 63.200 -0.013 0.000 1.058 80 S HN 0.582 nan 8.310 nan 0.000 0.488 81 L N 3.459 124.408 121.223 -0.457 0.000 2.345 81 L HA 0.540 4.880 4.340 0.000 0.000 0.274 81 L C -0.622 175.939 176.870 -0.515 0.000 0.999 81 L CA -0.348 54.093 54.840 -0.665 0.000 0.849 81 L CB 1.366 42.570 42.059 -1.425 0.000 1.220 81 L HN 0.624 nan 8.230 nan 0.000 0.422 82 Q N 5.002 124.605 119.800 -0.329 0.000 2.296 82 Q HA 0.552 4.892 4.340 0.000 0.000 0.257 82 Q C -1.323 174.449 176.000 -0.380 0.000 0.942 82 Q CA 0.317 55.949 55.803 -0.285 0.000 0.939 82 Q CB 1.082 29.733 28.738 -0.146 0.000 1.198 82 Q HN 0.681 nan 8.270 nan 0.000 0.429 83 M N 4.089 123.382 119.600 -0.510 0.000 2.043 83 M HA 0.386 4.867 4.480 0.000 0.000 0.322 83 M C -1.113 175.034 176.300 -0.255 0.000 0.962 83 M CA -0.710 54.147 55.300 -0.740 0.000 0.927 83 M CB 1.415 33.267 32.600 -1.248 0.000 1.466 83 M HN 0.532 nan 8.290 nan 0.000 0.412 84 D N 1.613 122.022 120.400 0.015 0.000 2.326 84 D HA 0.210 4.851 4.640 0.000 0.000 0.251 84 D C 0.299 176.670 176.300 0.118 0.000 1.023 84 D CA -0.119 53.905 54.000 0.040 0.000 0.966 84 D CB 1.020 41.837 40.800 0.029 0.000 1.156 84 D HN 0.610 nan 8.370 nan 0.000 0.494 85 N N 0.427 119.159 118.700 0.053 0.000 2.714 85 N HA -0.192 4.548 4.740 0.000 0.000 0.253 85 N C -1.012 174.550 175.510 0.085 0.000 1.024 85 N CA 0.221 53.301 53.050 0.051 0.000 0.726 85 N CB -1.366 37.141 38.487 0.032 0.000 0.908 85 N HN 0.404 nan 8.380 nan 0.000 0.542 86 L N 0.530 121.799 121.223 0.076 0.000 2.467 86 L HA 0.218 4.559 4.340 0.000 0.000 0.270 86 L C 1.073 177.981 176.870 0.063 0.000 1.205 86 L CA -0.062 54.834 54.840 0.093 0.000 0.828 86 L CB 0.476 42.552 42.059 0.028 0.000 1.101 86 L HN 0.646 nan 8.230 nan 0.000 0.479 87 N N 0.244 118.990 118.700 0.077 0.000 2.647 87 N HA 0.444 5.184 4.740 0.000 0.000 0.266 87 N C -2.592 172.955 175.510 0.061 0.000 1.373 87 N CA -1.657 51.425 53.050 0.053 0.000 0.807 87 N CB 1.212 39.724 38.487 0.041 0.000 1.513 87 N HN 0.020 nan 8.380 nan 0.000 0.505 88 P HA -0.049 nan 4.420 nan 0.000 0.221 88 P C -0.095 177.242 177.300 0.063 0.000 1.145 88 P CA 1.070 64.199 63.100 0.049 0.000 0.795 88 P CB 0.093 31.814 31.700 0.035 0.000 0.775 89 D N -0.995 119.443 120.400 0.063 0.000 2.350 89 D HA -0.111 4.529 4.640 0.000 0.000 0.216 89 D C 1.120 177.484 176.300 0.107 0.000 0.968 89 D CA 0.937 54.979 54.000 0.070 0.000 0.894 89 D CB -0.526 40.306 40.800 0.054 0.000 0.909 89 D HN 0.223 nan 8.370 nan 0.000 0.520 90 D N -0.318 120.168 120.400 0.143 0.000 2.349 90 D HA -0.015 4.625 4.640 0.000 0.000 0.215 90 D C 0.171 176.631 176.300 0.267 0.000 1.016 90 D CA 0.328 54.473 54.000 0.241 0.000 0.870 90 D CB 0.026 40.989 40.800 0.273 0.000 0.917 90 D HN 0.041 nan 8.370 nan 0.000 0.524 91 T N 1.551 116.206 114.554 0.168 0.000 2.867 91 T HA 0.415 4.765 4.350 0.000 0.000 0.297 91 T C 0.238 175.033 174.700 0.158 0.000 0.989 91 T CA 0.111 62.304 62.100 0.155 0.000 1.159 91 T CB 0.796 69.719 68.868 0.090 0.000 0.928 91 T HN 0.174 nan 8.240 nan 0.000 0.538 92 A N 3.048 125.991 122.820 0.205 0.000 2.489 92 A HA 0.550 4.870 4.320 0.000 0.000 0.293 92 A C -1.083 176.593 177.584 0.154 0.000 1.004 92 A CA -0.865 51.235 52.037 0.105 0.000 0.626 92 A CB 0.653 19.607 19.000 -0.075 0.000 1.345 92 A HN 0.562 nan 8.150 nan 0.000 0.447 93 V N 1.136 121.081 119.914 0.051 0.000 2.461 93 V HA 0.370 4.490 4.120 0.000 0.000 0.275 93 V C -0.797 175.236 176.094 -0.101 0.000 1.047 93 V CA 0.249 62.539 62.300 -0.015 0.000 0.955 93 V CB 0.219 31.981 31.823 -0.101 0.000 0.988 93 V HN 0.645 nan 8.190 nan 0.000 0.471 94 Y N 4.193 124.403 120.300 -0.150 0.000 2.341 94 Y HA 0.584 5.134 4.550 0.000 0.000 0.337 94 Y C -0.374 175.492 175.900 -0.055 0.000 1.014 94 Y CA -0.446 57.676 58.100 0.036 0.000 1.111 94 Y CB 1.486 40.010 38.460 0.107 0.000 1.194 94 Y HN 0.538 nan 8.280 nan 0.000 0.462 95 Y N 1.896 122.456 120.300 0.434 0.000 2.409 95 Y HA 0.471 5.021 4.550 0.000 0.000 0.343 95 Y C 0.146 176.100 175.900 0.089 0.000 0.973 95 Y CA -1.435 56.859 58.100 0.323 0.000 1.064 95 Y CB 1.172 39.905 38.460 0.456 0.000 1.207 95 Y HN 0.684 nan 8.280 nan 0.000 0.452 96 c N 0.865 119.319 118.600 -0.243 0.000 2.459 96 c HA 0.989 5.559 4.570 0.000 0.000 0.374 96 c C 0.188 173.954 174.090 -0.540 0.000 1.241 96 c CA -0.637 55.147 56.329 -0.909 0.000 2.352 96 c CB 0.065 41.760 42.510 -1.359 0.000 2.490 96 c HN 1.009 nan 8.230 nan 0.000 0.583 97 A N 1.127 123.523 122.820 -0.707 0.000 2.594 97 A HA 0.892 5.213 4.320 0.000 0.000 0.295 97 A C -0.668 176.663 177.584 -0.422 0.000 1.071 97 A CA 0.014 51.519 52.037 -0.886 0.000 0.685 97 A CB 0.990 18.902 19.000 -1.813 0.000 1.285 97 A HN 2.307 nan 8.150 nan 0.000 0.405 98 A N 0.959 123.530 122.820 -0.416 0.000 2.318 98 A HA 0.665 4.985 4.320 0.000 0.000 0.324 98 A C -1.063 176.377 177.584 -0.241 0.000 1.170 98 A CA -0.342 51.459 52.037 -0.393 0.000 0.810 98 A CB 0.827 19.119 19.000 -1.179 0.000 1.198 98 A HN 0.723 nan 8.150 nan 0.000 0.484 99 D N 3.088 123.369 120.400 -0.198 0.000 2.473 99 D HA 0.307 4.948 4.640 0.000 0.000 0.226 99 D C 0.642 176.789 176.300 -0.256 0.000 1.089 99 D CA -0.249 53.464 54.000 -0.479 0.000 0.883 99 D CB 0.552 40.879 40.800 -0.788 0.000 1.029 99 D HN 0.429 nan 8.370 nan 0.000 0.517 100 L N 2.726 123.764 121.223 -0.309 0.000 2.465 100 L HA -0.062 4.278 4.340 0.000 0.000 0.224 100 L C 1.418 178.248 176.870 -0.067 0.000 1.145 100 L CA 0.645 55.402 54.840 -0.139 0.000 0.834 100 L CB -0.240 41.743 42.059 -0.128 0.000 0.944 100 L HN 0.535 nan 8.230 nan 0.000 0.451 101 H N -0.686 118.312 119.070 -0.119 0.000 2.547 101 H HA 0.084 4.640 4.556 0.000 0.000 0.272 101 H C 0.607 175.858 175.328 -0.129 0.000 0.989 101 H CA 0.091 56.070 56.048 -0.115 0.000 1.214 101 H CB 0.233 29.926 29.762 -0.116 0.000 1.389 101 H HN 0.165 nan 8.280 nan 0.000 0.577 102 R N 1.565 122.035 120.500 -0.049 0.000 2.564 102 R HA 0.114 4.454 4.340 0.000 0.000 0.282 102 R C -2.151 174.061 176.300 -0.148 0.000 1.573 102 R CA -1.382 54.665 56.100 -0.088 0.000 1.588 102 R CB 1.074 31.336 30.300 -0.064 0.000 1.154 102 R HN 0.207 nan 8.270 nan 0.000 0.606 103 P HA -0.102 nan 4.420 nan 0.000 0.233 103 P C 0.057 177.115 177.300 -0.404 0.000 1.167 103 P CA 1.198 64.030 63.100 -0.446 0.000 0.770 103 P CB 0.307 31.573 31.700 -0.724 0.000 0.837 104 Y N -0.633 119.663 120.300 -0.005 0.000 2.664 104 Y HA 0.396 4.947 4.550 0.000 0.000 0.278 104 Y C 1.976 177.873 175.900 -0.006 0.000 1.130 104 Y CA -0.319 57.775 58.100 -0.010 0.000 1.260 104 Y CB -0.939 37.518 38.460 -0.005 0.000 1.369 104 Y HN -0.157 nan 8.280 nan 0.000 0.499 105 G N 1.859 110.740 108.800 0.135 0.000 2.557 105 G HA2 0.446 4.406 3.960 0.000 0.000 0.292 105 G HA3 0.446 4.406 3.960 0.000 0.000 0.292 105 G C -2.584 172.348 174.900 0.054 0.000 1.237 105 G CA -1.390 43.762 45.100 0.086 0.000 0.978 105 G HN -0.171 nan 8.290 nan 0.000 0.498 106 P HA 0.221 nan 4.420 nan 0.000 0.274 106 P C 0.491 177.829 177.300 0.063 0.000 1.237 106 P CA -0.054 63.083 63.100 0.062 0.000 0.793 106 P CB 0.762 32.497 31.700 0.058 0.000 0.977 107 G N 0.637 109.511 108.800 0.123 0.000 2.544 107 G HA2 0.358 4.318 3.960 0.000 0.000 0.242 107 G HA3 0.358 4.318 3.960 0.000 0.000 0.242 107 G C 0.366 175.329 174.900 0.105 0.000 1.247 107 G CA -0.093 45.094 45.100 0.145 0.000 0.840 107 G HN 0.661 nan 8.290 nan 0.000 0.578 108 T N -0.847 113.722 114.554 0.026 0.000 2.788 108 T HA 0.200 4.551 4.350 0.000 0.000 0.280 108 T C 1.064 175.640 174.700 -0.207 0.000 0.984 108 T CA -0.344 61.714 62.100 -0.069 0.000 0.972 108 T CB 1.163 70.012 68.868 -0.031 0.000 1.039 108 T HN 0.516 nan 8.240 nan 0.000 0.530 109 Q N -0.370 119.138 119.800 -0.487 0.000 2.444 109 Q HA 0.083 4.424 4.340 0.000 0.000 0.206 109 Q C 0.296 176.352 176.000 0.092 0.000 0.948 109 Q CA 0.359 55.702 55.803 -0.766 0.000 0.946 109 Q CB 0.125 28.459 28.738 -0.673 0.000 1.027 109 Q HN 0.459 nan 8.270 nan 0.000 0.513 110 R N 0.664 121.300 120.500 0.227 0.000 2.196 110 R HA 0.138 4.478 4.340 0.000 0.000 0.340 110 R C 1.003 177.555 176.300 0.420 0.000 1.043 110 R CA -0.104 56.161 56.100 0.276 0.000 0.883 110 R CB 0.976 31.361 30.300 0.143 0.000 1.078 110 R HN -0.017 nan 8.270 nan 0.000 0.462 111 S N 2.587 118.434 115.700 0.244 0.000 2.387 111 S HA -0.186 4.284 4.470 0.000 0.000 0.230 111 S C 1.071 175.795 174.600 0.207 0.000 1.035 111 S CA 1.586 59.733 58.200 -0.089 0.000 1.014 111 S CB 0.023 63.023 63.200 -0.333 0.000 0.836 111 S HN 0.543 nan 8.310 nan 0.000 0.466 112 D N 0.843 121.331 120.400 0.148 0.000 2.309 112 D HA -0.048 4.592 4.640 0.000 0.000 0.212 112 D C 1.777 178.164 176.300 0.145 0.000 0.968 112 D CA 0.635 54.710 54.000 0.126 0.000 0.882 112 D CB -0.220 40.624 40.800 0.074 0.000 0.918 112 D HN 0.500 nan 8.370 nan 0.000 0.503 113 E N -0.258 120.031 120.200 0.148 0.000 2.427 113 E HA -0.051 4.299 4.350 0.000 0.000 0.196 113 E C -0.044 176.392 176.600 -0.272 0.000 1.028 113 E CA 0.180 56.572 56.400 -0.014 0.000 0.864 113 E CB 0.083 29.729 29.700 -0.089 0.000 0.813 113 E HN 0.454 nan 8.360 nan 0.000 0.514 114 Y N 0.520 120.760 120.300 -0.101 0.000 2.335 114 Y HA 0.154 4.704 4.550 0.000 0.000 0.339 114 Y C 1.041 176.872 175.900 -0.115 0.000 0.987 114 Y CA -0.615 57.334 58.100 -0.252 0.000 1.140 114 Y CB 1.185 39.353 38.460 -0.486 0.000 1.173 114 Y HN -0.190 nan 8.280 nan 0.000 0.486 115 D N 0.809 121.160 120.400 -0.082 0.000 2.407 115 D HA 0.026 4.667 4.640 0.000 0.000 0.208 115 D C 0.056 176.379 176.300 0.038 0.000 1.083 115 D CA 0.412 54.425 54.000 0.022 0.000 0.844 115 D CB 0.884 41.650 40.800 -0.057 0.000 0.967 115 D HN 0.305 nan 8.370 nan 0.000 0.506 116 S N -0.252 115.362 115.700 -0.143 0.000 2.521 116 S HA 0.538 5.008 4.470 0.000 0.000 0.295 116 S C -1.884 172.522 174.600 -0.324 0.000 1.098 116 S CA -0.656 57.462 58.200 -0.136 0.000 0.999 116 S CB 0.937 63.980 63.200 -0.262 0.000 1.034 116 S HN 0.006 nan 8.310 nan 0.000 0.483 117 W N 1.924 123.148 121.300 -0.127 0.000 2.883 117 W HA 0.612 5.272 4.660 0.000 0.000 0.335 117 W C 0.601 177.090 176.519 -0.050 0.000 1.083 117 W CA -0.605 56.677 57.345 -0.104 0.000 1.233 117 W CB 1.336 30.716 29.460 -0.132 0.000 1.412 117 W HN 0.885 nan 8.180 nan 0.000 0.490 118 G N 1.143 110.042 108.800 0.166 0.000 2.684 118 G HA2 0.180 4.140 3.960 0.000 0.000 0.255 118 G HA3 0.180 4.140 3.960 0.000 0.000 0.255 118 G C 0.669 175.740 174.900 0.284 0.000 1.219 118 G CA -0.420 44.768 45.100 0.147 0.000 0.901 118 G HN 0.645 nan 8.290 nan 0.000 0.548 119 Q N -0.296 119.617 119.800 0.188 0.000 2.472 119 Q HA 0.280 4.620 4.340 0.000 0.000 0.208 119 Q C 0.959 177.068 176.000 0.182 0.000 0.958 119 Q CA 0.513 56.431 55.803 0.191 0.000 0.932 119 Q CB -0.049 28.752 28.738 0.105 0.000 1.007 119 Q HN 1.477 nan 8.270 nan 0.000 0.508 120 G N 0.361 109.196 108.800 0.058 0.000 2.705 120 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 120 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 120 G C -0.943 173.862 174.900 -0.159 0.000 1.285 120 G CA -0.153 44.717 45.100 -0.383 0.000 0.800 120 G HN 0.263 nan 8.290 nan 0.000 0.611 121 T N 0.199 114.669 114.554 -0.140 0.000 2.916 121 T HA 0.570 4.920 4.350 0.000 0.000 0.298 121 T C -0.104 174.592 174.700 -0.007 0.000 1.031 121 T CA -0.196 61.882 62.100 -0.036 0.000 0.993 121 T CB 1.714 70.589 68.868 0.012 0.000 1.045 121 T HN 1.024 nan 8.240 nan 0.000 0.454 122 Q N 2.824 122.624 119.800 0.000 0.000 2.297 122 Q HA 0.511 4.851 4.340 0.000 0.000 0.267 122 Q C -1.214 174.803 176.000 0.028 0.000 1.006 122 Q CA -0.019 55.803 55.803 0.032 0.000 0.896 122 Q CB 0.650 29.399 28.738 0.019 0.000 1.186 122 Q HN 0.489 nan 8.270 nan 0.000 0.392 123 V N 4.575 124.536 119.914 0.078 0.000 2.409 123 V HA 0.532 4.652 4.120 0.000 0.000 0.291 123 V C -0.560 175.567 176.094 0.055 0.000 1.020 123 V CA -0.590 61.712 62.300 0.003 0.000 0.848 123 V CB 2.036 33.774 31.823 -0.142 0.000 0.990 123 V HN 0.889 nan 8.190 nan 0.000 0.430 124 T N 4.267 118.829 114.554 0.014 0.000 2.841 124 T HA 0.539 4.890 4.350 0.000 0.000 0.285 124 T C -0.599 174.107 174.700 0.010 0.000 0.991 124 T CA -0.412 61.704 62.100 0.027 0.000 0.966 124 T CB 1.747 70.628 68.868 0.021 0.000 0.962 124 T HN 0.299 nan 8.240 nan 0.000 0.438 125 V N 3.968 123.897 119.914 0.024 0.000 2.334 125 V HA 0.440 4.560 4.120 0.000 0.000 0.281 125 V C 0.711 176.815 176.094 0.017 0.000 1.016 125 V CA -0.812 61.498 62.300 0.015 0.000 0.832 125 V CB 1.012 32.852 31.823 0.029 0.000 0.999 125 V HN 1.081 nan 8.190 nan 0.000 0.439 126 S N 0.000 115.704 115.700 0.007 0.000 2.498 126 S HA 0.000 4.470 4.470 0.000 0.000 0.327 126 S CA 0.000 58.205 58.200 0.007 0.000 1.107 126 S CB 0.000 63.201 63.200 0.002 0.000 0.593 126 S HN 0.000 nan 8.310 nan 0.000 0.517