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_D 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 0.000 175.973 176.000 -0.045 0.000 1.003 3 Q CA 0.000 55.775 55.803 -0.046 0.000 1.022 3 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 4 L N 2.123 123.318 121.223 -0.046 0.000 2.296 4 L HA 0.477 4.817 4.340 0.000 0.000 0.286 4 L C -0.360 176.514 176.870 0.007 0.000 1.023 4 L CA -0.798 54.020 54.840 -0.035 0.000 0.812 4 L CB 1.497 43.500 42.059 -0.092 0.000 1.223 4 L HN 0.474 nan 8.230 nan 0.000 0.421 5 Q N 3.442 123.257 119.800 0.025 0.000 2.431 5 Q HA 0.229 4.569 4.340 0.000 0.000 0.249 5 Q C -0.631 175.403 176.000 0.057 0.000 1.025 5 Q CA -0.116 55.711 55.803 0.041 0.000 0.835 5 Q CB 1.053 29.815 28.738 0.040 0.000 1.207 5 Q HN 0.515 nan 8.270 nan 0.000 0.490 6 E N 1.844 122.085 120.200 0.068 0.000 2.319 6 E HA 0.635 4.985 4.350 0.000 0.000 0.268 6 E C -0.949 175.712 176.600 0.101 0.000 1.050 6 E CA -0.234 56.230 56.400 0.107 0.000 0.878 6 E CB 0.736 30.508 29.700 0.119 0.000 1.066 6 E HN 0.756 nan 8.360 nan 0.000 0.406 7 S N 1.326 117.100 115.700 0.124 0.000 2.625 7 S HA 0.823 5.293 4.470 0.000 0.000 0.271 7 S C 0.096 174.729 174.600 0.055 0.000 1.161 7 S CA -0.340 57.904 58.200 0.073 0.000 0.820 7 S CB 1.377 64.609 63.200 0.054 0.000 1.137 7 S HN 1.062 nan 8.310 nan 0.000 0.470 8 G N -0.134 108.671 108.800 0.009 0.000 2.545 8 G HA2 0.438 4.398 3.960 0.000 0.000 0.216 8 G HA3 0.438 4.398 3.960 0.000 0.000 0.216 8 G C 0.763 175.628 174.900 -0.059 0.000 1.314 8 G CA 0.510 45.587 45.100 -0.038 0.000 0.906 8 G HN 2.880 nan 8.290 nan 0.000 0.563 9 G N -1.961 106.767 108.800 -0.121 0.000 2.568 9 G HA2 0.475 4.435 3.960 0.000 0.000 0.222 9 G HA3 0.475 4.435 3.960 0.000 0.000 0.222 9 G C 0.943 175.777 174.900 -0.110 0.000 1.321 9 G CA 1.238 46.253 45.100 -0.142 0.000 0.893 9 G HN 3.324 nan 8.290 nan 0.000 0.569 10 G N -2.245 106.504 108.800 -0.085 0.000 2.396 10 G HA2 0.484 4.444 3.960 0.000 0.000 0.254 10 G HA3 0.484 4.444 3.960 0.000 0.000 0.254 10 G C -0.929 173.935 174.900 -0.059 0.000 1.248 10 G CA 0.259 45.322 45.100 -0.061 0.000 1.033 10 G HN 2.263 nan 8.290 nan 0.000 0.502 11 L N -0.031 121.165 121.223 -0.045 0.000 2.307 11 L HA 0.927 5.267 4.340 0.000 0.000 0.284 11 L C -0.079 176.766 176.870 -0.041 0.000 1.023 11 L CA -0.789 54.030 54.840 -0.035 0.000 0.810 11 L CB 1.534 43.581 42.059 -0.022 0.000 1.231 11 L HN 1.475 nan 8.230 nan 0.000 0.423 12 V N 4.804 124.694 119.914 -0.040 0.000 3.087 12 V HA 0.414 4.534 4.120 0.000 0.000 0.306 12 V C -0.905 175.173 176.094 -0.026 0.000 1.187 12 V CA -0.625 61.651 62.300 -0.040 0.000 0.999 12 V CB 2.268 34.055 31.823 -0.060 0.000 1.049 12 V HN 0.988 nan 8.190 nan 0.000 0.431 13 Q N 3.807 123.594 119.800 -0.022 0.000 2.340 13 Q HA 0.642 4.982 4.340 0.000 0.000 0.249 13 Q C 0.185 176.179 176.000 -0.010 0.000 0.957 13 Q CA 0.168 55.963 55.803 -0.013 0.000 0.882 13 Q CB 1.489 30.220 28.738 -0.012 0.000 1.235 13 Q HN 1.280 nan 8.270 nan 0.000 0.439 14 A N 2.243 125.062 122.820 -0.002 0.000 2.587 14 A HA 0.340 4.660 4.320 0.000 0.000 0.233 14 A C 1.209 178.794 177.584 0.000 0.000 1.049 14 A CA 0.873 52.912 52.037 0.004 0.000 0.754 14 A CB -0.816 18.189 19.000 0.008 0.000 0.977 14 A HN 1.497 nan 8.150 nan 0.000 0.509 15 G N 1.187 109.989 108.800 0.004 0.000 2.268 15 G HA2 -0.028 3.932 3.960 0.000 0.000 0.240 15 G HA3 -0.028 3.932 3.960 0.000 0.000 0.240 15 G C 1.088 175.985 174.900 -0.005 0.000 1.010 15 G CA 0.687 45.788 45.100 0.001 0.000 0.618 15 G HN 1.979 nan 8.290 nan 0.000 0.516 16 G N -0.404 108.388 108.800 -0.013 0.000 2.509 16 G HA2 0.631 4.591 3.960 0.000 0.000 0.269 16 G HA3 0.631 4.591 3.960 0.000 0.000 0.269 16 G C -0.069 174.807 174.900 -0.041 0.000 1.416 16 G CA 0.733 45.817 45.100 -0.027 0.000 1.052 16 G HN 1.086 nan 8.290 nan 0.000 0.542 17 S N -1.517 114.144 115.700 -0.065 0.000 2.569 17 S HA 0.722 5.192 4.470 0.000 0.000 0.280 17 S C -0.937 173.582 174.600 -0.136 0.000 1.111 17 S CA -0.387 57.753 58.200 -0.100 0.000 0.887 17 S CB 1.757 64.906 63.200 -0.085 0.000 1.095 17 S HN 0.469 nan 8.310 nan 0.000 0.476 18 L N 1.295 122.395 121.223 -0.205 0.000 2.424 18 L HA 0.639 4.979 4.340 0.000 0.000 0.258 18 L C -0.600 176.096 176.870 -0.290 0.000 0.995 18 L CA -0.692 54.009 54.840 -0.232 0.000 0.821 18 L CB 2.426 44.322 42.059 -0.272 0.000 1.383 18 L HN 0.501 nan 8.230 nan 0.000 0.410 19 R N 1.794 122.144 120.500 -0.250 0.000 2.599 19 R HA 0.788 5.128 4.340 0.000 0.000 0.295 19 R C -1.733 174.405 176.300 -0.271 0.000 0.963 19 R CA -0.551 55.389 56.100 -0.265 0.000 0.883 19 R CB 1.551 31.747 30.300 -0.172 0.000 1.171 19 R HN 0.533 nan 8.270 nan 0.000 0.450 20 L N 1.690 122.692 121.223 -0.369 0.000 2.333 20 L HA 0.642 4.982 4.340 0.000 0.000 0.269 20 L C -0.323 176.463 176.870 -0.140 0.000 1.010 20 L CA -0.916 53.742 54.840 -0.302 0.000 0.818 20 L CB 2.230 43.941 42.059 -0.579 0.000 1.306 20 L HN 0.609 nan 8.230 nan 0.000 0.430 21 S N -0.087 115.696 115.700 0.139 0.000 2.588 21 S HA 0.655 5.125 4.470 0.000 0.000 0.275 21 S C -1.590 173.247 174.600 0.395 0.000 1.130 21 S CA -0.565 57.797 58.200 0.269 0.000 0.855 21 S CB 2.342 65.615 63.200 0.122 0.000 1.116 21 S HN 0.710 nan 8.310 nan 0.000 0.472 22 c N 1.984 120.772 118.600 0.315 0.000 2.811 22 c HA 0.837 5.407 4.570 0.000 0.000 0.352 22 c C -1.065 173.095 174.090 0.117 0.000 1.098 22 c CA -0.103 56.322 56.329 0.161 0.000 1.295 22 c CB 0.036 42.532 42.510 -0.023 0.000 1.758 22 c HN 1.063 nan 8.230 nan 0.000 0.488 23 A N 3.924 126.796 122.820 0.087 0.000 2.371 23 A HA 0.918 5.238 4.320 0.000 0.000 0.311 23 A C -0.056 177.579 177.584 0.085 0.000 1.068 23 A CA 0.264 52.353 52.037 0.088 0.000 0.744 23 A CB 1.270 20.312 19.000 0.070 0.000 1.239 23 A HN 1.908 nan 8.150 nan 0.000 0.435 32 F N 1.852 121.740 119.950 -0.103 0.000 2.719 32 F HA 0.884 5.411 4.527 0.000 0.000 0.309 32 F C -0.423 175.327 175.800 -0.083 0.000 1.138 32 F CA -0.900 57.029 58.000 -0.118 0.000 0.943 32 F CB 0.664 39.590 39.000 -0.125 0.000 1.304 32 F HN 0.639 nan 8.300 nan 0.000 0.445 33 A N 3.049 125.942 122.820 0.122 0.000 2.388 33 A HA 0.603 4.923 4.320 0.000 0.000 0.257 33 A C -0.369 177.405 177.584 0.318 0.000 1.095 33 A CA -0.338 51.769 52.037 0.116 0.000 0.791 33 A CB 0.532 19.564 19.000 0.054 0.000 1.029 33 A HN 1.030 nan 8.150 nan 0.000 0.489 34 M N 3.052 122.805 119.600 0.255 0.000 2.364 34 M HA 0.662 5.142 4.480 0.000 0.000 0.334 34 M C -0.026 176.392 176.300 0.196 0.000 1.107 34 M CA 0.117 55.566 55.300 0.248 0.000 0.988 34 M CB 1.722 34.415 32.600 0.155 0.000 1.673 34 M HN 0.706 nan 8.290 nan 0.000 0.441 35 G N 3.122 111.954 108.800 0.053 0.000 2.569 35 G HA2 0.716 4.676 3.960 0.000 0.000 0.300 35 G HA3 0.716 4.676 3.960 0.000 0.000 0.300 35 G C -2.480 172.168 174.900 -0.420 0.000 1.269 35 G CA -0.645 44.399 45.100 -0.093 0.000 0.959 35 G HN 0.802 nan 8.290 nan 0.000 0.478 36 W N -0.212 120.941 121.300 -0.244 0.000 2.702 36 W HA 0.713 5.373 4.660 0.000 0.000 0.331 36 W C -1.015 175.290 176.519 -0.357 0.000 1.049 36 W CA -0.625 56.646 57.345 -0.123 0.000 1.230 36 W CB 2.043 31.465 29.460 -0.063 0.000 1.408 36 W HN 0.307 nan 8.180 nan 0.000 0.492 37 F N 2.098 122.211 119.950 0.272 0.000 2.593 37 F HA 0.691 5.218 4.527 0.000 0.000 0.320 37 F C 0.273 176.194 175.800 0.203 0.000 1.060 37 F CA -1.408 56.735 58.000 0.238 0.000 0.940 37 F CB 2.018 41.216 39.000 0.331 0.000 1.268 37 F HN 0.228 nan 8.300 nan 0.000 0.475 38 R N 1.089 121.705 120.500 0.193 0.000 2.771 38 R HA 0.718 5.058 4.340 0.000 0.000 0.274 38 R C -1.904 174.420 176.300 0.040 0.000 0.987 38 R CA -1.046 54.973 56.100 -0.136 0.000 0.908 38 R CB 2.383 32.172 30.300 -0.851 0.000 1.213 38 R HN 0.718 nan 8.270 nan 0.000 0.468 39 Q N 1.485 121.309 119.800 0.040 0.000 2.263 39 Q HA 0.572 4.912 4.340 0.000 0.000 0.266 39 Q C -1.713 174.311 176.000 0.040 0.000 1.002 39 Q CA -0.513 55.335 55.803 0.075 0.000 0.790 39 Q CB 2.445 31.267 28.738 0.140 0.000 1.272 39 Q HN 0.847 nan 8.270 nan 0.000 0.435 40 A N 4.397 127.234 122.820 0.029 0.000 2.295 40 A HA 0.787 5.107 4.320 0.000 0.000 0.318 40 A C -2.491 175.114 177.584 0.036 0.000 1.134 40 A CA -1.705 50.352 52.037 0.034 0.000 0.827 40 A CB 0.394 19.415 19.000 0.034 0.000 1.136 40 A HN 0.579 nan 8.150 nan 0.000 0.493 41 P HA 0.227 nan 4.420 nan 0.000 0.261 41 P C 0.980 178.294 177.300 0.024 0.000 1.183 41 P CA 2.006 65.123 63.100 0.028 0.000 0.761 41 P CB 0.503 32.219 31.700 0.027 0.000 0.785 42 G N 2.083 110.895 108.800 0.019 0.000 2.184 42 G HA2 -0.281 3.679 3.960 0.000 0.000 0.264 42 G HA3 -0.281 3.679 3.960 0.000 0.000 0.264 42 G C 0.002 174.913 174.900 0.018 0.000 0.975 42 G CA 0.170 45.280 45.100 0.016 0.000 0.642 42 G HN 0.535 nan 8.290 nan 0.000 0.536 43 K N 0.296 120.709 120.400 0.023 0.000 2.156 43 K HA 0.580 4.900 4.320 0.000 0.000 0.250 43 K C 0.151 176.768 176.600 0.027 0.000 0.955 43 K CA -0.777 55.526 56.287 0.027 0.000 0.855 43 K CB 1.784 34.304 32.500 0.033 0.000 1.101 43 K HN 0.251 nan 8.250 nan 0.000 0.434 44 E N 2.037 122.256 120.200 0.032 0.000 2.384 44 E HA -0.037 4.313 4.350 0.000 0.000 0.266 44 E C -0.405 176.230 176.600 0.057 0.000 1.012 44 E CA -0.286 56.135 56.400 0.035 0.000 0.901 44 E CB 0.720 30.445 29.700 0.042 0.000 0.967 44 E HN 0.302 nan 8.360 nan 0.000 0.435 45 R N 3.152 123.683 120.500 0.051 0.000 2.583 45 R HA -0.059 4.281 4.340 0.000 0.000 0.274 45 R C -0.619 175.799 176.300 0.196 0.000 0.998 45 R CA 0.803 56.964 56.100 0.101 0.000 1.081 45 R CB 0.409 30.723 30.300 0.024 0.000 0.940 45 R HN 0.567 nan 8.270 nan 0.000 0.413 46 E N 3.504 123.857 120.200 0.256 0.000 2.222 46 E HA 0.112 4.462 4.350 0.000 0.000 0.267 46 E C -1.111 175.691 176.600 0.336 0.000 0.884 46 E CA -0.837 55.719 56.400 0.261 0.000 0.764 46 E CB 1.412 31.192 29.700 0.134 0.000 1.169 46 E HN 0.394 nan 8.360 nan 0.000 0.413 47 F N 3.104 123.118 119.950 0.107 0.000 2.563 47 F HA -0.003 4.524 4.527 0.000 0.000 0.363 47 F C 0.366 176.073 175.800 -0.154 0.000 1.123 47 F CA 0.379 58.181 58.000 -0.330 0.000 1.307 47 F CB 0.622 39.492 39.000 -0.216 0.000 1.115 47 F HN 0.249 nan 8.300 nan 0.000 0.592 48 V N 3.684 122.997 119.914 -1.002 0.000 2.950 48 V HA 0.547 4.667 4.120 0.000 0.000 0.231 48 V C 0.400 175.969 176.094 -0.875 0.000 1.205 48 V CA 0.586 62.542 62.300 -0.574 0.000 1.239 48 V CB -0.147 31.643 31.823 -0.055 0.000 1.050 48 V HN 0.991 nan 8.190 nan 0.000 0.498 49 A N -0.060 122.065 122.820 -1.159 0.000 2.608 49 A HA 0.783 5.103 4.320 0.000 0.000 0.292 49 A C -0.777 176.639 177.584 -0.280 0.000 1.066 49 A CA 0.278 51.920 52.037 -0.658 0.000 0.676 49 A CB 1.641 20.515 19.000 -0.209 0.000 1.277 49 A HN 0.620 nan 8.150 nan 0.000 0.413 50 S N -0.065 115.654 115.700 0.032 0.000 2.607 50 S HA 0.875 5.345 4.470 0.000 0.000 0.273 50 S C -0.983 173.666 174.600 0.083 0.000 1.148 50 S CA -0.510 57.814 58.200 0.207 0.000 0.833 50 S CB 1.519 64.977 63.200 0.430 0.000 1.130 50 S HN 1.889 nan 8.310 nan 0.000 0.470 51 I N 1.683 122.323 120.570 0.117 0.000 2.752 51 I HA 0.526 4.696 4.170 0.000 0.000 0.295 51 I C -0.125 176.030 176.117 0.063 0.000 1.219 51 I CA -0.395 60.946 61.300 0.068 0.000 1.030 51 I CB 2.323 40.366 38.000 0.072 0.000 1.259 51 I HN 1.074 nan 8.210 nan 0.000 0.423 52 S N 6.152 121.875 115.700 0.040 0.000 2.608 52 S HA 0.291 4.761 4.470 0.000 0.000 0.261 52 S C 1.244 175.832 174.600 -0.020 0.000 1.314 52 S CA -0.303 57.910 58.200 0.022 0.000 0.992 52 S CB 1.320 64.543 63.200 0.037 0.000 0.935 52 S HN 0.876 nan 8.310 nan 0.000 0.564 53 R N 0.755 121.222 120.500 -0.055 0.000 2.113 53 R HA -0.172 4.168 4.340 0.000 0.000 0.244 53 R C 2.335 178.596 176.300 -0.066 0.000 1.142 53 R CA 2.260 58.291 56.100 -0.116 0.000 0.953 53 R CB -0.964 29.265 30.300 -0.118 0.000 0.860 53 R HN 0.899 nan 8.270 nan 0.000 0.438 54 S N -1.663 114.029 115.700 -0.014 0.000 2.428 54 S HA 0.053 4.523 4.470 0.000 0.000 0.230 54 S C 1.533 176.134 174.600 0.002 0.000 1.014 54 S CA 0.964 59.163 58.200 -0.001 0.000 0.957 54 S CB 0.205 63.416 63.200 0.020 0.000 0.784 54 S HN 0.678 nan 8.310 nan 0.000 0.499 55 G N 0.616 109.420 108.800 0.008 0.000 2.194 55 G HA2 -0.324 3.636 3.960 0.000 0.000 0.236 55 G HA3 -0.324 3.636 3.960 0.000 0.000 0.236 55 G C 0.996 175.915 174.900 0.032 0.000 0.987 55 G CA 0.938 46.051 45.100 0.021 0.000 0.635 55 G HN 1.065 nan 8.290 nan 0.000 0.520 56 T N -1.167 113.405 114.554 0.030 0.000 3.023 56 T HA 0.470 4.820 4.350 0.000 0.000 0.266 56 T C 0.991 175.715 174.700 0.041 0.000 1.093 56 T CA 0.907 63.028 62.100 0.035 0.000 1.129 56 T CB 0.187 69.072 68.868 0.029 0.000 0.899 56 T HN 0.484 nan 8.240 nan 0.000 0.491 57 L N 2.691 123.938 121.223 0.040 0.000 2.319 57 L HA 0.561 4.901 4.340 0.000 0.000 0.281 57 L C -0.095 176.795 176.870 0.033 0.000 1.005 57 L CA -0.831 54.034 54.840 0.042 0.000 0.828 57 L CB 1.925 44.010 42.059 0.043 0.000 1.227 57 L HN 0.226 nan 8.230 nan 0.000 0.415 58 T N 0.257 114.827 114.554 0.027 0.000 2.908 58 T HA 0.710 5.060 4.350 0.000 0.000 0.290 58 T C -0.569 174.089 174.700 -0.070 0.000 1.034 58 T CA -0.950 61.119 62.100 -0.052 0.000 1.010 58 T CB 2.741 71.563 68.868 -0.076 0.000 1.068 58 T HN 0.575 nan 8.240 nan 0.000 0.481 59 R N 0.861 121.248 120.500 -0.189 0.000 2.673 59 R HA 0.574 4.914 4.340 0.000 0.000 0.281 59 R C -1.972 174.195 176.300 -0.221 0.000 0.991 59 R CA -0.815 55.261 56.100 -0.041 0.000 0.896 59 R CB 1.674 32.057 30.300 0.139 0.000 1.201 59 R HN 0.778 nan 8.270 nan 0.000 0.457 60 Y N 1.009 121.438 120.300 0.215 0.000 2.425 60 Y HA 0.516 5.066 4.550 0.000 0.000 0.344 60 Y C 0.352 176.360 175.900 0.180 0.000 0.969 60 Y CA -0.675 57.500 58.100 0.124 0.000 1.052 60 Y CB 2.261 40.742 38.460 0.036 0.000 1.215 60 Y HN 0.747 nan 8.280 nan 0.000 0.451 61 A N 1.603 124.575 122.820 0.253 0.000 2.448 61 A HA 0.064 4.384 4.320 0.000 0.000 0.239 61 A C 0.985 178.636 177.584 0.111 0.000 1.080 61 A CA -0.072 52.101 52.037 0.227 0.000 0.779 61 A CB 0.173 19.247 19.000 0.124 0.000 1.026 61 A HN 0.902 nan 8.150 nan 0.000 0.499 62 D N 0.784 121.237 120.400 0.087 0.000 2.133 62 D HA -0.171 4.469 4.640 0.000 0.000 0.195 62 D C 2.289 178.561 176.300 -0.046 0.000 0.997 62 D CA 2.212 56.227 54.000 0.027 0.000 0.840 62 D CB -0.241 40.578 40.800 0.032 0.000 0.947 62 D HN 0.680 nan 8.370 nan 0.000 0.452 63 S N -0.228 115.433 115.700 -0.066 0.000 2.481 63 S HA 0.110 4.580 4.470 0.000 0.000 0.231 63 S C 1.919 176.300 174.600 -0.364 0.000 0.996 63 S CA 0.762 58.873 58.200 -0.148 0.000 0.942 63 S CB 0.194 63.341 63.200 -0.089 0.000 0.768 63 S HN 0.248 nan 8.310 nan 0.000 0.520 64 A N 1.469 124.058 122.820 -0.385 0.000 2.044 64 A HA 0.288 4.608 4.320 0.000 0.000 0.213 64 A C 0.941 178.225 177.584 -0.499 0.000 1.169 64 A CA -0.105 51.500 52.037 -0.719 0.000 0.724 64 A CB -0.236 18.608 19.000 -0.261 0.000 0.840 64 A HN 0.462 nan 8.150 nan 0.000 0.463 65 K N -0.012 120.228 120.400 -0.266 0.000 2.491 65 K HA 0.278 4.598 4.320 0.000 0.000 0.279 65 K C 1.087 177.522 176.600 -0.275 0.000 1.026 65 K CA 0.713 56.846 56.287 -0.256 0.000 1.070 65 K CB -0.044 32.397 32.500 -0.098 0.000 0.887 65 K HN 0.644 nan 8.250 nan 0.000 0.481 66 G N 2.660 111.275 108.800 -0.309 0.000 2.179 66 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 66 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 66 G C 0.723 175.517 174.900 -0.177 0.000 0.977 66 G CA 0.696 45.673 45.100 -0.206 0.000 0.641 66 G HN 0.748 nan 8.290 nan 0.000 0.533 67 R N -1.755 118.614 120.500 -0.218 0.000 2.568 67 R HA 0.461 4.801 4.340 0.000 0.000 0.254 67 R C 0.100 176.509 176.300 0.182 0.000 0.925 67 R CA -0.183 55.878 56.100 -0.064 0.000 1.025 67 R CB 0.362 30.634 30.300 -0.047 0.000 1.428 67 R HN 0.255 nan 8.270 nan 0.000 0.573 68 F N 1.978 121.813 119.950 -0.191 0.000 2.470 68 F HA 0.582 5.109 4.527 0.000 0.000 0.329 68 F C -0.009 175.698 175.800 -0.155 0.000 1.072 68 F CA -1.378 56.539 58.000 -0.138 0.000 0.989 68 F CB 2.024 40.992 39.000 -0.052 0.000 1.193 68 F HN -0.228 nan 8.300 nan 0.000 0.481 69 T N 3.559 118.208 114.554 0.159 0.000 2.881 69 T HA 0.475 4.825 4.350 0.000 0.000 0.291 69 T C -0.599 174.207 174.700 0.177 0.000 0.990 69 T CA -0.356 61.851 62.100 0.179 0.000 0.976 69 T CB 1.516 70.421 68.868 0.061 0.000 0.970 69 T HN 0.493 nan 8.240 nan 0.000 0.438 70 I N 3.620 124.363 120.570 0.288 0.000 2.392 70 I HA 0.682 4.852 4.170 0.000 0.000 0.295 70 I C -0.127 176.059 176.117 0.116 0.000 0.985 70 I CA -0.029 61.346 61.300 0.125 0.000 1.221 70 I CB 0.859 38.904 38.000 0.075 0.000 1.366 70 I HN 0.797 nan 8.210 nan 0.000 0.467 71 S N 5.883 121.640 115.700 0.095 0.000 2.607 71 S HA 0.736 5.206 4.470 0.000 0.000 0.273 71 S C -1.253 173.398 174.600 0.084 0.000 1.148 71 S CA -0.770 57.476 58.200 0.078 0.000 0.833 71 S CB 1.960 65.192 63.200 0.053 0.000 1.130 71 S HN 0.386 nan 8.310 nan 0.000 0.470 72 V N 1.509 121.457 119.914 0.057 0.000 2.604 72 V HA 0.531 4.651 4.120 0.000 0.000 0.305 72 V C -1.125 174.985 176.094 0.028 0.000 1.043 72 V CA -0.583 61.743 62.300 0.043 0.000 0.888 72 V CB 1.886 33.718 31.823 0.015 0.000 0.995 72 V HN 1.028 nan 8.190 nan 0.000 0.429 73 D N 3.242 123.658 120.400 0.026 0.000 2.443 73 D HA 0.210 4.850 4.640 0.000 0.000 0.221 73 D C 0.766 177.068 176.300 0.003 0.000 1.097 73 D CA -0.177 53.833 54.000 0.016 0.000 0.865 73 D CB 0.805 41.618 40.800 0.021 0.000 1.034 73 D HN 0.445 nan 8.370 nan 0.000 0.511 74 N N 2.344 121.041 118.700 -0.004 0.000 2.520 74 N HA -0.095 4.645 4.740 0.000 0.000 0.185 74 N C 1.193 176.696 175.510 -0.011 0.000 1.068 74 N CA 0.465 53.506 53.050 -0.015 0.000 0.911 74 N CB 0.404 38.883 38.487 -0.014 0.000 0.961 74 N HN 0.491 nan 8.380 nan 0.000 0.446 75 A N 0.730 123.549 122.820 -0.002 0.000 1.984 75 A HA 0.065 4.385 4.320 0.000 0.000 0.214 75 A C 1.940 179.527 177.584 0.004 0.000 1.173 75 A CA 0.737 52.775 52.037 0.001 0.000 0.673 75 A CB 0.159 19.161 19.000 0.004 0.000 0.830 75 A HN 0.080 nan 8.150 nan 0.000 0.453 76 K N -0.649 119.756 120.400 0.008 0.000 2.358 76 K HA 0.124 4.444 4.320 0.000 0.000 0.197 76 K C -0.542 176.068 176.600 0.018 0.000 1.025 76 K CA 0.205 56.501 56.287 0.014 0.000 1.104 76 K CB 0.069 32.580 32.500 0.019 0.000 0.855 76 K HN 0.551 nan 8.250 nan 0.000 0.531 77 N N 1.716 120.420 118.700 0.006 0.000 2.725 77 N HA -0.170 4.570 4.740 0.000 0.000 0.251 77 N C -0.791 174.735 175.510 0.027 0.000 1.031 77 N CA 1.026 54.076 53.050 -0.000 0.000 0.720 77 N CB -1.061 37.432 38.487 0.009 0.000 0.930 77 N HN 0.374 nan 8.380 nan 0.000 0.543 78 T N -4.013 110.561 114.554 0.034 0.000 2.930 78 T HA 0.807 5.157 4.350 0.000 0.000 0.290 78 T C -0.177 174.573 174.700 0.083 0.000 1.052 78 T CA -0.806 61.335 62.100 0.069 0.000 1.017 78 T CB 2.522 71.433 68.868 0.072 0.000 1.137 78 T HN -0.082 nan 8.240 nan 0.000 0.511 79 V N 1.107 121.110 119.914 0.149 0.000 2.789 79 V HA 0.725 4.845 4.120 0.000 0.000 0.311 79 V C -0.395 175.888 176.094 0.315 0.000 1.073 79 V CA -0.753 61.677 62.300 0.216 0.000 0.921 79 V CB 2.306 34.279 31.823 0.249 0.000 1.009 79 V HN 1.153 nan 8.190 nan 0.000 0.426 80 S N 3.362 119.198 115.700 0.228 0.000 2.542 80 S HA 0.787 5.257 4.470 0.000 0.000 0.293 80 S C -1.172 173.376 174.600 -0.086 0.000 1.089 80 S CA -0.495 57.762 58.200 0.095 0.000 0.961 80 S CB 1.927 65.136 63.200 0.015 0.000 1.062 80 S HN 0.588 nan 8.310 nan 0.000 0.483 81 L N 3.194 124.148 121.223 -0.448 0.000 2.342 81 L HA 0.565 4.905 4.340 0.000 0.000 0.276 81 L C -0.738 175.831 176.870 -0.502 0.000 0.997 81 L CA -0.312 54.144 54.840 -0.640 0.000 0.838 81 L CB 1.507 42.742 42.059 -1.374 0.000 1.224 81 L HN 0.629 nan 8.230 nan 0.000 0.416 82 Q N 4.920 124.533 119.800 -0.310 0.000 2.274 82 Q HA 0.585 4.925 4.340 0.000 0.000 0.256 82 Q C -1.366 174.427 176.000 -0.345 0.000 0.927 82 Q CA 0.243 55.882 55.803 -0.272 0.000 0.939 82 Q CB 1.226 29.881 28.738 -0.139 0.000 1.201 82 Q HN 0.680 nan 8.270 nan 0.000 0.426 83 M N 3.947 123.269 119.600 -0.463 0.000 2.078 83 M HA 0.403 4.883 4.480 0.000 0.000 0.320 83 M C -1.107 175.066 176.300 -0.213 0.000 0.969 83 M CA -0.708 54.219 55.300 -0.621 0.000 0.929 83 M CB 1.501 33.413 32.600 -1.147 0.000 1.504 83 M HN 0.546 nan 8.290 nan 0.000 0.419 84 D N 1.448 121.863 120.400 0.026 0.000 2.384 84 D HA 0.240 4.880 4.640 0.000 0.000 0.250 84 D C 0.230 176.593 176.300 0.105 0.000 1.029 84 D CA -0.180 53.841 54.000 0.035 0.000 0.990 84 D CB 1.039 41.850 40.800 0.019 0.000 1.175 84 D HN 0.623 nan 8.370 nan 0.000 0.532 85 N N 0.255 118.984 118.700 0.047 0.000 2.725 85 N HA -0.190 4.550 4.740 0.000 0.000 0.251 85 N C -1.015 174.542 175.510 0.078 0.000 1.031 85 N CA 0.232 53.309 53.050 0.044 0.000 0.720 85 N CB -1.383 37.120 38.487 0.026 0.000 0.930 85 N HN 0.399 nan 8.380 nan 0.000 0.543 86 L N 0.428 121.695 121.223 0.072 0.000 2.452 86 L HA 0.234 4.574 4.340 0.000 0.000 0.267 86 L C 1.046 177.952 176.870 0.060 0.000 1.188 86 L CA -0.106 54.787 54.840 0.090 0.000 0.821 86 L CB 0.519 42.595 42.059 0.028 0.000 1.102 86 L HN 0.622 nan 8.230 nan 0.000 0.470 87 N N 0.203 118.947 118.700 0.073 0.000 2.647 87 N HA 0.441 5.181 4.740 0.000 0.000 0.266 87 N C -2.581 172.964 175.510 0.058 0.000 1.373 87 N CA -1.652 51.428 53.050 0.050 0.000 0.807 87 N CB 1.264 39.775 38.487 0.040 0.000 1.513 87 N HN 0.021 nan 8.380 nan 0.000 0.505 88 P HA -0.079 nan 4.420 nan 0.000 0.218 88 P C -0.083 177.253 177.300 0.060 0.000 1.146 88 P CA 1.164 64.291 63.100 0.045 0.000 0.813 88 P CB 0.086 31.805 31.700 0.032 0.000 0.778 89 D N -1.062 119.375 120.400 0.062 0.000 2.310 89 D HA -0.112 4.528 4.640 0.000 0.000 0.212 89 D C 1.189 177.552 176.300 0.105 0.000 0.965 89 D CA 0.900 54.941 54.000 0.068 0.000 0.879 89 D CB -0.601 40.232 40.800 0.054 0.000 0.921 89 D HN 0.227 nan 8.370 nan 0.000 0.510 90 D N -0.074 120.410 120.400 0.141 0.000 2.355 90 D HA -0.030 4.611 4.640 0.000 0.000 0.218 90 D C 0.191 176.646 176.300 0.259 0.000 1.004 90 D CA 0.400 54.542 54.000 0.237 0.000 0.880 90 D CB -0.063 40.900 40.800 0.271 0.000 0.911 90 D HN 0.069 nan 8.370 nan 0.000 0.528 91 T N 1.499 116.150 114.554 0.161 0.000 2.871 91 T HA 0.385 4.735 4.350 0.000 0.000 0.296 91 T C 0.266 175.059 174.700 0.154 0.000 0.998 91 T CA 0.136 62.324 62.100 0.148 0.000 1.162 91 T CB 0.806 69.725 68.868 0.085 0.000 0.947 91 T HN 0.185 nan 8.240 nan 0.000 0.536 92 A N 2.989 125.928 122.820 0.198 0.000 2.489 92 A HA 0.540 4.860 4.320 0.000 0.000 0.293 92 A C -1.093 176.579 177.584 0.146 0.000 1.004 92 A CA -0.862 51.235 52.037 0.099 0.000 0.626 92 A CB 0.655 19.603 19.000 -0.087 0.000 1.345 92 A HN 0.569 nan 8.150 nan 0.000 0.447 93 V N 1.211 121.147 119.914 0.038 0.000 2.461 93 V HA 0.390 4.510 4.120 0.000 0.000 0.275 93 V C -0.798 175.220 176.094 -0.126 0.000 1.047 93 V CA 0.220 62.501 62.300 -0.032 0.000 0.955 93 V CB 0.334 32.081 31.823 -0.127 0.000 0.988 93 V HN 0.654 nan 8.190 nan 0.000 0.471 94 Y N 4.155 124.352 120.300 -0.172 0.000 2.341 94 Y HA 0.594 5.144 4.550 0.000 0.000 0.337 94 Y C -0.407 175.456 175.900 -0.062 0.000 1.014 94 Y CA -0.487 57.624 58.100 0.019 0.000 1.111 94 Y CB 1.566 40.079 38.460 0.088 0.000 1.194 94 Y HN 0.536 nan 8.280 nan 0.000 0.462 95 Y N 1.789 122.369 120.300 0.467 0.000 2.409 95 Y HA 0.473 5.023 4.550 0.000 0.000 0.343 95 Y C 0.119 176.128 175.900 0.181 0.000 0.973 95 Y CA -1.448 56.873 58.100 0.368 0.000 1.064 95 Y CB 1.177 39.910 38.460 0.454 0.000 1.207 95 Y HN 0.691 nan 8.280 nan 0.000 0.452 96 c N 0.842 119.368 118.600 -0.123 0.000 2.443 96 c HA 0.989 5.559 4.570 0.000 0.000 0.369 96 c C 0.197 174.000 174.090 -0.478 0.000 1.241 96 c CA -0.620 55.232 56.329 -0.795 0.000 2.413 96 c CB 0.089 41.840 42.510 -1.265 0.000 2.451 96 c HN 1.012 nan 8.230 nan 0.000 0.595 97 A N 1.129 123.545 122.820 -0.672 0.000 2.594 97 A HA 0.907 5.228 4.320 0.000 0.000 0.295 97 A C -0.660 176.673 177.584 -0.418 0.000 1.071 97 A CA 0.018 51.532 52.037 -0.872 0.000 0.685 97 A CB 1.050 18.990 19.000 -1.767 0.000 1.285 97 A HN 2.320 nan 8.150 nan 0.000 0.405 98 A N 0.867 123.445 122.820 -0.404 0.000 2.342 98 A HA 0.693 5.014 4.320 0.000 0.000 0.323 98 A C -1.204 176.227 177.584 -0.255 0.000 1.125 98 A CA -0.346 51.479 52.037 -0.353 0.000 0.785 98 A CB 1.047 19.373 19.000 -1.123 0.000 1.221 98 A HN 0.739 nan 8.150 nan 0.000 0.463 99 D N 2.930 123.212 120.400 -0.196 0.000 2.472 99 D HA 0.337 4.978 4.640 0.000 0.000 0.234 99 D C 0.564 176.709 176.300 -0.258 0.000 1.088 99 D CA -0.278 53.457 54.000 -0.442 0.000 0.882 99 D CB 0.541 40.896 40.800 -0.741 0.000 1.037 99 D HN 0.397 nan 8.370 nan 0.000 0.520 100 L N 2.574 123.602 121.223 -0.326 0.000 2.465 100 L HA -0.051 4.289 4.340 0.000 0.000 0.224 100 L C 1.399 178.214 176.870 -0.092 0.000 1.145 100 L CA 0.646 55.392 54.840 -0.157 0.000 0.834 100 L CB -0.255 41.711 42.059 -0.155 0.000 0.944 100 L HN 0.530 nan 8.230 nan 0.000 0.451 101 H N -0.645 118.360 119.070 -0.109 0.000 2.546 101 H HA 0.065 4.621 4.556 0.000 0.000 0.277 101 H C 0.647 175.908 175.328 -0.112 0.000 1.004 101 H CA 0.152 56.138 56.048 -0.103 0.000 1.231 101 H CB 0.193 29.892 29.762 -0.105 0.000 1.382 101 H HN 0.171 nan 8.280 nan 0.000 0.580 102 R N 1.601 122.079 120.500 -0.037 0.000 2.587 102 R HA 0.112 4.452 4.340 0.000 0.000 0.283 102 R C -2.109 174.103 176.300 -0.147 0.000 1.472 102 R CA -1.397 54.659 56.100 -0.073 0.000 1.578 102 R CB 1.037 31.304 30.300 -0.055 0.000 1.130 102 R HN 0.215 nan 8.270 nan 0.000 0.602 103 P HA -0.104 nan 4.420 nan 0.000 0.233 103 P C -0.022 176.976 177.300 -0.504 0.000 1.167 103 P CA 1.233 64.043 63.100 -0.484 0.000 0.770 103 P CB 0.287 31.544 31.700 -0.738 0.000 0.837 104 Y N -0.916 119.381 120.300 -0.004 0.000 2.701 104 Y HA 0.404 4.954 4.550 0.000 0.000 0.275 104 Y C 1.901 177.797 175.900 -0.006 0.000 1.133 104 Y CA -0.281 57.813 58.100 -0.009 0.000 1.241 104 Y CB -0.903 37.554 38.460 -0.005 0.000 1.389 104 Y HN -0.169 nan 8.280 nan 0.000 0.486 105 G N 2.435 111.324 108.800 0.148 0.000 2.562 105 G HA2 0.424 4.384 3.960 0.000 0.000 0.275 105 G HA3 0.424 4.384 3.960 0.000 0.000 0.275 105 G C -2.554 172.378 174.900 0.053 0.000 1.196 105 G CA -1.282 43.873 45.100 0.092 0.000 0.908 105 G HN -0.147 nan 8.290 nan 0.000 0.524 106 P HA 0.216 nan 4.420 nan 0.000 0.274 106 P C 0.482 177.815 177.300 0.054 0.000 1.237 106 P CA -0.064 63.070 63.100 0.056 0.000 0.793 106 P CB 0.840 32.572 31.700 0.054 0.000 0.977 107 G N 0.711 109.576 108.800 0.109 0.000 2.491 107 G HA2 0.357 4.317 3.960 0.000 0.000 0.242 107 G HA3 0.357 4.317 3.960 0.000 0.000 0.242 107 G C 0.431 175.395 174.900 0.106 0.000 1.266 107 G CA -0.091 45.091 45.100 0.138 0.000 0.844 107 G HN 0.656 nan 8.290 nan 0.000 0.571 108 T N -0.631 113.940 114.554 0.029 0.000 2.754 108 T HA 0.201 4.551 4.350 0.000 0.000 0.286 108 T C 1.019 175.604 174.700 -0.191 0.000 0.997 108 T CA -0.329 61.736 62.100 -0.058 0.000 0.982 108 T CB 1.137 69.988 68.868 -0.028 0.000 1.027 108 T HN 0.499 nan 8.240 nan 0.000 0.529 109 Q N -0.370 119.157 119.800 -0.455 0.000 2.403 109 Q HA 0.111 4.451 4.340 0.000 0.000 0.203 109 Q C 0.196 176.225 176.000 0.048 0.000 0.932 109 Q CA 0.265 55.581 55.803 -0.811 0.000 0.945 109 Q CB 0.232 28.548 28.738 -0.703 0.000 1.045 109 Q HN 0.469 nan 8.270 nan 0.000 0.511 110 R N 0.480 121.127 120.500 0.246 0.000 2.207 110 R HA 0.164 4.504 4.340 0.000 0.000 0.334 110 R C 0.948 177.531 176.300 0.472 0.000 1.013 110 R CA -0.106 56.182 56.100 0.312 0.000 0.858 110 R CB 1.163 31.560 30.300 0.161 0.000 1.094 110 R HN -0.044 nan 8.270 nan 0.000 0.457 111 S N 2.399 118.287 115.700 0.313 0.000 2.383 111 S HA -0.178 4.292 4.470 0.000 0.000 0.229 111 S C 1.004 175.750 174.600 0.244 0.000 1.030 111 S CA 1.607 59.804 58.200 -0.005 0.000 1.002 111 S CB 0.020 63.060 63.200 -0.266 0.000 0.829 111 S HN 0.539 nan 8.310 nan 0.000 0.467 112 D N 0.999 121.503 120.400 0.174 0.000 2.309 112 D HA -0.035 4.605 4.640 0.000 0.000 0.212 112 D C 1.825 178.223 176.300 0.164 0.000 0.968 112 D CA 0.629 54.715 54.000 0.142 0.000 0.882 112 D CB -0.223 40.628 40.800 0.085 0.000 0.918 112 D HN 0.486 nan 8.370 nan 0.000 0.503 113 E N -0.415 119.893 120.200 0.179 0.000 2.371 113 E HA -0.038 4.312 4.350 0.000 0.000 0.194 113 E C -0.053 176.445 176.600 -0.170 0.000 1.012 113 E CA 0.163 56.590 56.400 0.045 0.000 0.860 113 E CB 0.101 29.768 29.700 -0.055 0.000 0.811 113 E HN 0.443 nan 8.360 nan 0.000 0.502 114 Y N 0.498 120.761 120.300 -0.062 0.000 2.328 114 Y HA 0.152 4.702 4.550 0.000 0.000 0.337 114 Y C 1.079 176.891 175.900 -0.147 0.000 1.008 114 Y CA -0.617 57.332 58.100 -0.253 0.000 1.129 114 Y CB 1.218 39.371 38.460 -0.512 0.000 1.185 114 Y HN -0.206 nan 8.280 nan 0.000 0.476 115 D N 0.587 120.912 120.400 -0.124 0.000 2.389 115 D HA 0.013 4.653 4.640 0.000 0.000 0.206 115 D C 0.144 176.442 176.300 -0.002 0.000 1.055 115 D CA 0.519 54.509 54.000 -0.017 0.000 0.856 115 D CB 0.760 41.502 40.800 -0.097 0.000 0.957 115 D HN 0.316 nan 8.370 nan 0.000 0.509 116 S N -0.379 115.193 115.700 -0.214 0.000 2.500 116 S HA 0.539 5.009 4.470 0.000 0.000 0.301 116 S C -1.771 172.592 174.600 -0.396 0.000 1.092 116 S CA -0.662 57.423 58.200 -0.192 0.000 1.030 116 S CB 0.826 63.850 63.200 -0.292 0.000 1.031 116 S HN -0.001 nan 8.310 nan 0.000 0.483 117 W N 1.903 123.129 121.300 -0.123 0.000 2.915 117 W HA 0.615 5.275 4.660 0.000 0.000 0.337 117 W C 0.596 177.087 176.519 -0.046 0.000 1.102 117 W CA -0.640 56.646 57.345 -0.100 0.000 1.224 117 W CB 1.368 30.753 29.460 -0.125 0.000 1.416 117 W HN 0.887 nan 8.180 nan 0.000 0.503 118 G N 0.948 109.859 108.800 0.186 0.000 2.634 118 G HA2 0.200 4.160 3.960 0.000 0.000 0.255 118 G HA3 0.200 4.160 3.960 0.000 0.000 0.255 118 G C 0.649 175.723 174.900 0.291 0.000 1.205 118 G CA -0.431 44.768 45.100 0.165 0.000 0.884 118 G HN 0.658 nan 8.290 nan 0.000 0.549 119 Q N -0.398 119.520 119.800 0.197 0.000 2.435 119 Q HA 0.296 4.636 4.340 0.000 0.000 0.207 119 Q C 0.962 177.078 176.000 0.195 0.000 0.956 119 Q CA 0.508 56.428 55.803 0.195 0.000 0.917 119 Q CB -0.033 28.771 28.738 0.109 0.000 0.997 119 Q HN 1.466 nan 8.270 nan 0.000 0.497 120 G N 0.212 109.064 108.800 0.086 0.000 2.719 120 G HA2 -0.140 3.821 3.960 0.000 0.000 0.686 120 G HA3 -0.140 3.821 3.960 0.000 0.000 0.686 120 G C -0.954 173.867 174.900 -0.132 0.000 1.201 120 G CA -0.190 44.716 45.100 -0.323 0.000 0.768 120 G HN 0.246 nan 8.290 nan 0.000 0.629 121 T N 0.211 114.692 114.554 -0.121 0.000 2.912 121 T HA 0.578 4.929 4.350 0.000 0.000 0.299 121 T C -0.079 174.614 174.700 -0.010 0.000 1.052 121 T CA -0.216 61.866 62.100 -0.031 0.000 0.996 121 T CB 1.722 70.598 68.868 0.013 0.000 1.070 121 T HN 1.018 nan 8.240 nan 0.000 0.465 122 Q N 2.777 122.575 119.800 -0.004 0.000 2.304 122 Q HA 0.515 4.855 4.340 0.000 0.000 0.260 122 Q C -1.231 174.779 176.000 0.017 0.000 0.965 122 Q CA -0.022 55.795 55.803 0.024 0.000 0.898 122 Q CB 0.668 29.413 28.738 0.012 0.000 1.196 122 Q HN 0.486 nan 8.270 nan 0.000 0.402 123 V N 4.528 124.480 119.914 0.064 0.000 2.448 123 V HA 0.552 4.672 4.120 0.000 0.000 0.295 123 V C -0.600 175.520 176.094 0.043 0.000 1.025 123 V CA -0.570 61.724 62.300 -0.010 0.000 0.859 123 V CB 2.098 33.831 31.823 -0.152 0.000 0.988 123 V HN 0.901 nan 8.190 nan 0.000 0.431 124 T N 4.202 118.759 114.554 0.004 0.000 2.881 124 T HA 0.550 4.900 4.350 0.000 0.000 0.290 124 T C -0.677 174.024 174.700 0.002 0.000 1.000 124 T CA -0.425 61.687 62.100 0.019 0.000 0.978 124 T CB 1.772 70.649 68.868 0.015 0.000 0.997 124 T HN 0.297 nan 8.240 nan 0.000 0.443 125 V N 3.837 123.761 119.914 0.017 0.000 2.350 125 V HA 0.461 4.581 4.120 0.000 0.000 0.285 125 V C 0.667 176.769 176.094 0.013 0.000 1.014 125 V CA -0.818 61.488 62.300 0.010 0.000 0.831 125 V CB 1.095 32.931 31.823 0.023 0.000 1.000 125 V HN 1.081 nan 8.190 nan 0.000 0.433 126 S N 0.000 115.703 115.700 0.004 0.000 2.498 126 S HA 0.000 4.470 4.470 0.000 0.000 0.327 126 S CA 0.000 58.203 58.200 0.005 0.000 1.107 126 S CB 0.000 63.200 63.200 0.001 0.000 0.593 126 S HN 0.000 nan 8.310 nan 0.000 0.517