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 2otw_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG LVQPGGSLKL ScAASGFTFR DYYMYWVRQT PEKRLEWVAF DATA SEQUENCE ISNGGGSTYY PDTVKGRFTI SRDNAKNTLY LQMSRLKSED TAMYYcARGR DATA SEQUENCE GYVWFAYWGQ GTTVTVSS 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.982 176.000 -0.030 0.000 1.003 1 Q CA 0.000 55.797 55.803 -0.011 0.000 1.022 1 Q CB 0.000 28.744 28.738 0.011 0.000 1.108 2 V N 4.082 123.918 119.914 -0.131 0.000 2.529 2 V HA 0.156 4.271 4.120 -0.008 0.000 0.292 2 V C -0.049 176.023 176.094 -0.036 0.000 1.028 2 V CA 0.727 62.938 62.300 -0.148 0.000 1.074 2 V CB 1.250 32.601 31.823 -0.786 0.000 0.958 2 V HN 0.682 nan 8.190 nan 0.000 0.481 3 Q N 4.503 124.345 119.800 0.069 0.000 2.331 3 Q HA 0.676 5.011 4.340 -0.008 0.000 0.272 3 Q C -1.614 174.443 176.000 0.094 0.000 1.062 3 Q CA -0.704 55.142 55.803 0.072 0.000 0.806 3 Q CB 2.618 31.379 28.738 0.038 0.000 1.312 3 Q HN 0.623 nan 8.270 nan 0.000 0.431 4 L N 2.274 123.560 121.223 0.105 0.000 2.409 4 L HA 0.504 4.839 4.340 -0.008 0.000 0.272 4 L C -0.972 175.947 176.870 0.080 0.000 0.980 4 L CA -0.747 54.145 54.840 0.087 0.000 0.826 4 L CB 2.167 44.298 42.059 0.121 0.000 1.268 4 L HN 0.439 nan 8.230 nan 0.000 0.407 5 Q N 2.305 122.128 119.800 0.040 0.000 2.290 5 Q HA 0.427 4.762 4.340 -0.008 0.000 0.269 5 Q C -1.188 174.849 176.000 0.061 0.000 1.016 5 Q CA -0.460 55.377 55.803 0.058 0.000 0.754 5 Q CB 1.807 30.566 28.738 0.034 0.000 1.247 5 Q HN 0.478 nan 8.270 nan 0.000 0.451 6 E N 0.914 121.181 120.200 0.111 0.000 2.314 6 E HA 0.775 5.120 4.350 -0.008 0.000 0.262 6 E C -0.750 175.923 176.600 0.121 0.000 1.093 6 E CA -0.283 56.216 56.400 0.166 0.000 0.908 6 E CB 1.353 31.211 29.700 0.263 0.000 1.091 6 E HN 0.646 nan 8.360 nan 0.000 0.425 7 S N -1.147 114.628 115.700 0.125 0.000 2.595 7 S HA 0.672 5.137 4.470 -0.008 0.000 0.270 7 S C 0.424 175.051 174.600 0.046 0.000 1.145 7 S CA -0.467 57.774 58.200 0.069 0.000 0.825 7 S CB 1.348 64.578 63.200 0.049 0.000 1.107 7 S HN 1.005 nan 8.310 nan 0.000 0.461 8 G N -0.320 108.485 108.800 0.008 0.000 2.284 8 G HA2 0.113 4.068 3.960 -0.008 0.000 0.201 8 G HA3 0.113 4.068 3.960 -0.008 0.000 0.201 8 G C 0.730 175.589 174.900 -0.069 0.000 0.998 8 G CA 0.173 45.254 45.100 -0.031 0.000 0.651 8 G HN 1.643 nan 8.290 nan 0.000 0.489 9 G N -0.131 108.634 108.800 -0.057 0.000 2.716 9 G HA2 0.703 4.658 3.960 -0.008 0.000 0.251 9 G HA3 0.703 4.658 3.960 -0.008 0.000 0.251 9 G C 0.627 175.498 174.900 -0.048 0.000 1.224 9 G CA 1.029 46.087 45.100 -0.070 0.000 0.891 9 G HN 1.764 nan 8.290 nan 0.000 0.561 10 G N -1.699 107.075 108.800 -0.043 0.000 2.327 10 G HA2 0.370 4.325 3.960 -0.008 0.000 0.291 10 G HA3 0.370 4.325 3.960 -0.008 0.000 0.291 10 G C -1.146 173.738 174.900 -0.026 0.000 1.290 10 G CA -1.012 44.071 45.100 -0.029 0.000 0.857 10 G HN 0.778 nan 8.290 nan 0.000 0.520 11 L N 0.789 122.001 121.223 -0.019 0.000 2.305 11 L HA 0.691 5.026 4.340 -0.008 0.000 0.281 11 L C 0.636 177.493 176.870 -0.021 0.000 1.085 11 L CA -0.884 53.948 54.840 -0.014 0.000 0.813 11 L CB 0.763 42.818 42.059 -0.007 0.000 1.157 11 L HN 0.725 nan 8.230 nan 0.000 0.436 12 V N 0.735 120.637 119.914 -0.020 0.000 3.182 12 V HA 0.614 4.729 4.120 -0.008 0.000 0.308 12 V C -0.895 175.192 176.094 -0.012 0.000 1.240 12 V CA -0.959 61.326 62.300 -0.024 0.000 1.063 12 V CB 1.954 33.752 31.823 -0.042 0.000 1.076 12 V HN 0.809 nan 8.190 nan 0.000 0.446 13 Q N 0.296 120.089 119.800 -0.012 0.000 2.359 13 Q HA 0.612 4.947 4.340 -0.008 0.000 0.275 13 Q C -2.848 173.151 176.000 -0.000 0.000 1.082 13 Q CA -2.137 53.664 55.803 -0.004 0.000 0.849 13 Q CB 1.786 30.521 28.738 -0.005 0.000 1.377 13 Q HN 0.553 nan 8.270 nan 0.000 0.452 14 P HA -0.010 nan 4.420 nan 0.000 0.266 14 P C 0.459 177.761 177.300 0.004 0.000 1.195 14 P CA 1.137 64.242 63.100 0.010 0.000 0.768 14 P CB 0.400 32.106 31.700 0.010 0.000 0.838 15 G N 1.286 110.090 108.800 0.006 0.000 2.225 15 G HA2 -0.174 3.781 3.960 -0.008 0.000 0.254 15 G HA3 -0.174 3.781 3.960 -0.008 0.000 0.254 15 G C 0.662 175.558 174.900 -0.007 0.000 0.988 15 G CA -0.032 45.068 45.100 -0.000 0.000 0.625 15 G HN 0.887 nan 8.290 nan 0.000 0.527 16 G N -0.368 108.425 108.800 -0.011 0.000 2.525 16 G HA2 0.786 4.741 3.960 -0.008 0.000 0.287 16 G HA3 0.786 4.741 3.960 -0.008 0.000 0.287 16 G C 0.219 175.098 174.900 -0.035 0.000 1.350 16 G CA 0.893 45.978 45.100 -0.025 0.000 1.039 16 G HN 1.806 nan 8.290 nan 0.000 0.513 17 S N -1.614 114.052 115.700 -0.057 0.000 2.570 17 S HA 0.751 5.216 4.470 -0.008 0.000 0.270 17 S C -0.878 173.653 174.600 -0.114 0.000 1.149 17 S CA -0.558 57.591 58.200 -0.086 0.000 0.837 17 S CB 1.596 64.749 63.200 -0.077 0.000 1.124 17 S HN 1.644 nan 8.310 nan 0.000 0.465 18 L N -1.523 119.600 121.223 -0.167 0.000 2.775 18 L HA 0.781 5.116 4.340 -0.008 0.000 0.263 18 L C -1.638 175.091 176.870 -0.234 0.000 1.017 18 L CA -1.040 53.695 54.840 -0.176 0.000 0.891 18 L CB 1.985 43.937 42.059 -0.179 0.000 1.482 18 L HN 0.864 nan 8.230 nan 0.000 0.410 19 K N 1.794 122.078 120.400 -0.193 0.000 2.376 19 K HA 0.714 5.029 4.320 -0.008 0.000 0.257 19 K C -1.510 174.995 176.600 -0.158 0.000 0.939 19 K CA -0.639 55.532 56.287 -0.193 0.000 0.809 19 K CB 1.816 34.239 32.500 -0.128 0.000 1.121 19 K HN 0.706 nan 8.250 nan 0.000 0.425 20 L N 1.903 122.983 121.223 -0.238 0.000 2.360 20 L HA 0.494 4.829 4.340 -0.008 0.000 0.271 20 L C -0.133 176.797 176.870 0.100 0.000 1.057 20 L CA -0.795 53.941 54.840 -0.174 0.000 0.803 20 L CB 1.928 43.686 42.059 -0.502 0.000 1.207 20 L HN 0.623 nan 8.230 nan 0.000 0.445 21 S N 0.038 115.857 115.700 0.199 0.000 2.570 21 S HA 0.488 4.953 4.470 -0.008 0.000 0.286 21 S C -1.352 173.376 174.600 0.213 0.000 1.099 21 S CA -0.532 57.782 58.200 0.189 0.000 0.913 21 S CB 2.144 65.413 63.200 0.115 0.000 1.085 21 S HN 0.681 nan 8.310 nan 0.000 0.480 22 c N 3.056 121.681 118.600 0.041 0.000 2.442 22 c HA 0.787 5.352 4.570 -0.008 0.000 0.335 22 c C 0.045 174.028 174.090 -0.178 0.000 1.134 22 c CA -0.452 55.858 56.329 -0.033 0.000 1.344 22 c CB -0.961 41.462 42.510 -0.146 0.000 1.956 22 c HN 0.970 nan 8.230 nan 0.000 0.438 23 A N 4.725 127.458 122.820 -0.146 0.000 2.309 23 A HA 0.750 5.065 4.320 -0.008 0.000 0.290 23 A C 0.311 177.758 177.584 -0.227 0.000 1.206 23 A CA 0.204 52.110 52.037 -0.219 0.000 0.850 23 A CB 0.381 19.297 19.000 -0.140 0.000 1.118 23 A HN 1.669 nan 8.150 nan 0.000 0.523 24 A N 2.654 125.237 122.820 -0.395 0.000 2.325 24 A HA 0.896 5.211 4.320 -0.008 0.000 0.333 24 A C 0.234 177.567 177.584 -0.418 0.000 1.155 24 A CA 0.157 51.984 52.037 -0.351 0.000 0.814 24 A CB 0.893 19.650 19.000 -0.406 0.000 1.206 24 A HN 2.152 nan 8.150 nan 0.000 0.482 25 S N -0.574 114.930 115.700 -0.326 0.000 2.611 25 S HA 0.696 5.161 4.470 -0.008 0.000 0.268 25 S C 0.285 174.791 174.600 -0.156 0.000 1.156 25 S CA 0.160 58.180 58.200 -0.299 0.000 0.817 25 S CB 0.856 63.954 63.200 -0.170 0.000 1.122 25 S HN 2.631 nan 8.310 nan 0.000 0.466 26 G N 0.053 108.788 108.800 -0.109 0.000 2.157 26 G HA2 0.031 3.986 3.960 -0.008 0.000 0.239 26 G HA3 0.031 3.986 3.960 -0.008 0.000 0.239 26 G C -0.191 174.790 174.900 0.136 0.000 0.982 26 G CA 0.618 45.728 45.100 0.017 0.000 0.650 26 G HN 2.116 nan 8.290 nan 0.000 0.527 27 F N -2.834 117.072 119.950 -0.074 0.000 2.807 27 F HA 0.653 5.175 4.527 -0.007 0.000 0.316 27 F C -0.275 175.551 175.800 0.043 0.000 1.162 27 F CA -0.792 57.177 58.000 -0.051 0.000 0.910 27 F CB 0.421 39.308 39.000 -0.188 0.000 1.314 27 F HN 0.025 nan 8.300 nan 0.000 0.454 28 T N 3.348 118.084 114.554 0.303 0.000 3.185 28 T HA 0.107 4.452 4.350 -0.008 0.000 0.287 28 T C 0.746 175.641 174.700 0.324 0.000 1.051 28 T CA -0.018 62.207 62.100 0.208 0.000 1.051 28 T CB -0.487 68.506 68.868 0.208 0.000 1.034 28 T HN 0.571 nan 8.240 nan 0.000 0.685 29 F N 4.050 123.906 119.950 -0.156 0.000 2.085 29 F HA -0.278 4.244 4.527 -0.009 0.000 0.299 29 F C 2.427 178.312 175.800 0.142 0.000 1.096 29 F CA 1.680 59.642 58.000 -0.064 0.000 1.227 29 F CB -0.050 38.802 39.000 -0.246 0.000 0.983 29 F HN 0.508 nan 8.300 nan 0.000 0.482 30 R N -0.402 120.147 120.500 0.081 0.000 2.328 30 R HA -0.100 4.235 4.340 -0.008 0.000 0.207 30 R C 0.941 177.213 176.300 -0.047 0.000 1.056 30 R CA 1.577 57.658 56.100 -0.031 0.000 1.016 30 R CB -0.708 29.610 30.300 0.030 0.000 0.872 30 R HN 0.257 nan 8.270 nan 0.000 0.471 31 D N -0.419 119.997 120.400 0.026 0.000 2.366 31 D HA 0.052 4.687 4.640 -0.008 0.000 0.205 31 D C -0.364 175.761 176.300 -0.292 0.000 1.022 31 D CA 0.592 54.519 54.000 -0.122 0.000 0.868 31 D CB 0.204 40.909 40.800 -0.159 0.000 0.953 31 D HN 0.145 nan 8.370 nan 0.000 0.514 32 Y N -0.293 119.940 120.300 -0.113 0.000 2.487 32 Y HA 0.279 4.824 4.550 -0.008 0.000 0.337 32 Y C 0.195 176.019 175.900 -0.127 0.000 1.076 32 Y CA -1.138 56.870 58.100 -0.153 0.000 1.115 32 Y CB 0.642 39.047 38.460 -0.092 0.000 1.235 32 Y HN -0.191 nan 8.280 nan 0.000 0.468 33 Y N 2.163 122.443 120.300 -0.034 0.000 2.411 33 Y HA 0.244 4.789 4.550 -0.009 0.000 0.333 33 Y C 0.193 175.905 175.900 -0.314 0.000 1.186 33 Y CA -1.009 56.930 58.100 -0.268 0.000 1.381 33 Y CB 0.363 38.759 38.460 -0.107 0.000 1.273 33 Y HN 0.347 nan 8.280 nan 0.000 0.546 34 M N 2.836 122.168 119.600 -0.447 0.000 2.662 34 M HA 0.462 4.937 4.480 -0.008 0.000 0.310 34 M C -1.289 174.671 176.300 -0.567 0.000 1.204 34 M CA -1.212 53.900 55.300 -0.314 0.000 0.891 34 M CB 1.997 34.479 32.600 -0.196 0.000 1.732 34 M HN 0.617 nan 8.290 nan 0.000 0.467 35 Y N -1.483 118.841 120.300 0.042 0.000 2.625 35 Y HA 0.528 5.074 4.550 -0.007 0.000 0.338 35 Y C -1.432 174.452 175.900 -0.027 0.000 1.123 35 Y CA -0.808 57.430 58.100 0.229 0.000 1.046 35 Y CB 1.738 40.546 38.460 0.580 0.000 1.299 35 Y HN 0.649 nan 8.280 nan 0.000 0.464 36 W N 1.067 122.629 121.300 0.436 0.000 2.785 36 W HA 0.791 5.446 4.660 -0.008 0.000 0.333 36 W C -1.511 175.141 176.519 0.222 0.000 1.062 36 W CA -0.704 56.810 57.345 0.282 0.000 1.233 36 W CB 2.028 31.654 29.460 0.277 0.000 1.413 36 W HN 0.181 nan 8.180 nan 0.000 0.489 37 V N 3.788 123.911 119.914 0.349 0.000 2.841 37 V HA 0.627 4.742 4.120 -0.008 0.000 0.310 37 V C -0.335 175.908 176.094 0.248 0.000 1.090 37 V CA -1.327 61.076 62.300 0.172 0.000 0.930 37 V CB 1.989 33.674 31.823 -0.230 0.000 1.014 37 V HN 0.600 nan 8.190 nan 0.000 0.425 38 R N 2.579 123.138 120.500 0.098 0.000 2.888 38 R HA 0.830 5.165 4.340 -0.008 0.000 0.266 38 R C -1.096 175.231 176.300 0.046 0.000 1.020 38 R CA -0.951 55.078 56.100 -0.118 0.000 0.963 38 R CB 2.332 32.223 30.300 -0.682 0.000 1.197 38 R HN 0.644 nan 8.270 nan 0.000 0.481 39 Q N 1.672 121.489 119.800 0.028 0.000 2.290 39 Q HA 0.221 4.556 4.340 -0.008 0.000 0.269 39 Q C -0.879 175.138 176.000 0.028 0.000 1.016 39 Q CA -0.652 55.206 55.803 0.092 0.000 0.754 39 Q CB 2.061 30.927 28.738 0.212 0.000 1.247 39 Q HN 0.844 nan 8.270 nan 0.000 0.451 40 T N 0.797 115.367 114.554 0.028 0.000 2.748 40 T HA 0.236 4.581 4.350 -0.008 0.000 0.304 40 T C -1.822 172.901 174.700 0.038 0.000 1.041 40 T CA -1.071 61.047 62.100 0.029 0.000 1.033 40 T CB 0.465 69.353 68.868 0.033 0.000 0.995 40 T HN 0.428 nan 8.240 nan 0.000 0.536 41 P HA -0.019 nan 4.420 nan 0.000 0.219 41 P C 0.942 178.261 177.300 0.031 0.000 1.146 41 P CA 0.847 63.969 63.100 0.036 0.000 0.808 41 P CB -0.034 31.687 31.700 0.035 0.000 0.779 42 E N -0.331 119.887 120.200 0.030 0.000 2.478 42 E HA -0.034 4.311 4.350 -0.008 0.000 0.198 42 E C 0.452 177.067 176.600 0.025 0.000 1.046 42 E CA 0.307 56.722 56.400 0.025 0.000 0.870 42 E CB -0.597 29.118 29.700 0.024 0.000 0.818 42 E HN 0.196 nan 8.360 nan 0.000 0.527 43 K N -0.678 119.741 120.400 0.032 0.000 3.423 43 K HA -0.224 4.091 4.320 -0.008 0.000 0.306 43 K C 0.092 176.712 176.600 0.032 0.000 1.331 43 K CA 0.311 56.618 56.287 0.033 0.000 0.905 43 K CB -1.466 31.046 32.500 0.021 0.000 1.332 43 K HN 0.118 nan 8.250 nan 0.000 0.473 44 R N 1.507 122.030 120.500 0.038 0.000 2.308 44 R HA 0.358 4.693 4.340 -0.008 0.000 0.305 44 R C -0.009 176.327 176.300 0.061 0.000 1.053 44 R CA -0.368 55.757 56.100 0.042 0.000 0.957 44 R CB 0.571 30.895 30.300 0.040 0.000 1.022 44 R HN 0.081 nan 8.270 nan 0.000 0.461 45 L N 3.147 124.414 121.223 0.073 0.000 2.395 45 L HA 0.323 4.658 4.340 -0.008 0.000 0.269 45 L C 0.103 177.050 176.870 0.128 0.000 1.133 45 L CA 0.151 55.060 54.840 0.114 0.000 0.812 45 L CB 1.099 43.236 42.059 0.129 0.000 1.125 45 L HN 0.674 nan 8.230 nan 0.000 0.452 46 E N 2.416 122.704 120.200 0.148 0.000 2.313 46 E HA 0.093 4.438 4.350 -0.008 0.000 0.280 46 E C -1.627 175.109 176.600 0.227 0.000 0.898 46 E CA -0.757 55.745 56.400 0.171 0.000 0.803 46 E CB 1.137 30.902 29.700 0.108 0.000 1.286 46 E HN 0.471 nan 8.360 nan 0.000 0.401 47 W N 6.095 127.483 121.300 0.146 0.000 2.210 47 W HA 0.224 4.879 4.660 -0.008 0.000 0.330 47 W C 0.232 176.932 176.519 0.301 0.000 1.334 47 W CA 0.349 57.834 57.345 0.234 0.000 1.227 47 W CB 1.037 30.717 29.460 0.366 0.000 1.178 47 W HN 0.341 nan 8.180 nan 0.000 0.560 48 V N 2.199 121.855 119.914 -0.430 0.000 3.497 48 V HA 0.694 4.809 4.120 -0.008 0.000 0.272 48 V C 0.285 176.141 176.094 -0.396 0.000 1.474 48 V CA 0.245 62.329 62.300 -0.359 0.000 1.025 48 V CB -0.758 31.172 31.823 0.178 0.000 0.820 48 V HN 1.056 nan 8.190 nan 0.000 0.437 49 A N 0.269 122.875 122.820 -0.357 0.000 2.594 49 A HA 0.797 5.112 4.320 -0.008 0.000 0.296 49 A C -1.848 176.138 177.584 0.670 0.000 1.061 49 A CA -0.349 51.752 52.037 0.106 0.000 0.689 49 A CB 1.894 21.125 19.000 0.385 0.000 1.280 49 A HN 0.939 nan 8.150 nan 0.000 0.406 50 F N 1.553 121.699 119.950 0.327 0.000 2.578 50 F HA 0.852 5.374 4.527 -0.008 0.000 0.311 50 F C -1.272 174.447 175.800 -0.136 0.000 1.094 50 F CA -0.856 57.235 58.000 0.151 0.000 0.923 50 F CB 1.429 40.592 39.000 0.272 0.000 1.230 50 F HN 0.688 nan 8.300 nan 0.000 0.450 51 I N 4.904 124.660 120.570 -1.356 0.000 2.607 51 I HA 0.404 4.569 4.170 -0.008 0.000 0.290 51 I C -0.579 174.655 176.117 -1.471 0.000 1.129 51 I CA -0.463 60.175 61.300 -1.104 0.000 1.042 51 I CB 2.121 39.859 38.000 -0.437 0.000 1.242 51 I HN 0.831 nan 8.210 nan 0.000 0.421 52 S N 5.225 120.257 115.700 -1.113 0.000 2.606 52 S HA 0.077 4.542 4.470 -0.008 0.000 0.257 52 S C 1.272 175.734 174.600 -0.230 0.000 1.327 52 S CA -0.039 57.770 58.200 -0.652 0.000 0.984 52 S CB 0.522 63.574 63.200 -0.247 0.000 0.941 52 S HN 0.806 nan 8.310 nan 0.000 0.576 53 N N 1.039 119.796 118.700 0.095 0.000 2.149 53 N HA -0.113 4.622 4.740 -0.008 0.000 0.188 53 N C 1.337 176.785 175.510 -0.103 0.000 1.019 53 N CA 1.740 54.763 53.050 -0.045 0.000 0.857 53 N CB -1.147 37.313 38.487 -0.045 0.000 0.997 53 N HN 0.792 nan 8.380 nan 0.000 0.426 54 G N -1.709 107.056 108.800 -0.057 0.000 3.233 54 G HA2 0.410 4.365 3.960 -0.008 0.000 0.234 54 G HA3 0.410 4.365 3.960 -0.008 0.000 0.234 54 G C 0.919 175.790 174.900 -0.048 0.000 1.137 54 G CA 0.177 45.249 45.100 -0.046 0.000 0.763 54 G HN 0.696 nan 8.290 nan 0.000 0.549 55 G N -0.685 108.060 108.800 -0.091 0.000 2.179 55 G HA2 -0.208 3.747 3.960 -0.008 0.000 0.260 55 G HA3 -0.208 3.747 3.960 -0.008 0.000 0.260 55 G C 1.373 176.228 174.900 -0.075 0.000 0.977 55 G CA 0.628 45.678 45.100 -0.084 0.000 0.641 55 G HN 1.005 nan 8.290 nan 0.000 0.533 56 G N -0.396 108.364 108.800 -0.066 0.000 2.422 56 G HA2 0.264 4.219 3.960 -0.008 0.000 0.218 56 G HA3 0.264 4.219 3.960 -0.008 0.000 0.218 56 G C 0.776 175.635 174.900 -0.068 0.000 1.146 56 G CA 1.683 46.755 45.100 -0.046 0.000 0.769 56 G HN 1.035 nan 8.290 nan 0.000 0.547 57 S N -1.164 114.472 115.700 -0.107 0.000 2.542 57 S HA 0.658 5.123 4.470 -0.008 0.000 0.293 57 S C -0.378 174.100 174.600 -0.203 0.000 1.089 57 S CA -0.406 57.713 58.200 -0.135 0.000 0.961 57 S CB 2.178 65.358 63.200 -0.032 0.000 1.062 57 S HN 0.583 nan 8.310 nan 0.000 0.483 58 T N 0.108 114.495 114.554 -0.278 0.000 2.916 58 T HA 0.785 5.130 4.350 -0.008 0.000 0.305 58 T C -1.759 172.695 174.700 -0.410 0.000 1.119 58 T CA -0.547 61.400 62.100 -0.255 0.000 1.008 58 T CB 0.950 69.709 68.868 -0.183 0.000 1.129 58 T HN 0.441 nan 8.240 nan 0.000 0.480 59 Y N 0.059 120.319 120.300 -0.067 0.000 2.562 59 Y HA 0.704 5.249 4.550 -0.008 0.000 0.345 59 Y C -1.197 174.570 175.900 -0.221 0.000 1.045 59 Y CA -1.103 57.037 58.100 0.067 0.000 1.028 59 Y CB 2.245 40.904 38.460 0.333 0.000 1.297 59 Y HN 0.802 nan 8.280 nan 0.000 0.463 60 Y N 1.529 122.074 120.300 0.408 0.000 2.571 60 Y HA 0.560 5.106 4.550 -0.008 0.000 0.341 60 Y C -2.567 173.343 175.900 0.017 0.000 1.076 60 Y CA -2.411 55.692 58.100 0.005 0.000 1.029 60 Y CB 1.852 40.320 38.460 0.015 0.000 1.308 60 Y HN 0.300 nan 8.280 nan 0.000 0.461 61 P HA 0.140 nan 4.420 nan 0.000 0.276 61 P C -0.296 177.057 177.300 0.088 0.000 1.261 61 P CA -0.203 62.976 63.100 0.131 0.000 0.800 61 P CB 1.423 33.168 31.700 0.075 0.000 1.066 62 D N -0.132 120.326 120.400 0.096 0.000 2.221 62 D HA -0.123 4.512 4.640 -0.008 0.000 0.204 62 D C 1.792 178.075 176.300 -0.028 0.000 0.982 62 D CA 1.821 55.847 54.000 0.043 0.000 0.857 62 D CB -0.802 40.029 40.800 0.052 0.000 0.934 62 D HN 0.516 nan 8.370 nan 0.000 0.475 63 T N -1.489 113.037 114.554 -0.047 0.000 2.929 63 T HA -0.115 4.230 4.350 -0.008 0.000 0.271 63 T C 1.859 176.412 174.700 -0.245 0.000 1.085 63 T CA 1.487 63.523 62.100 -0.108 0.000 1.125 63 T CB -0.245 68.573 68.868 -0.083 0.000 0.874 63 T HN 0.196 nan 8.240 nan 0.000 0.494 64 V N -3.591 116.137 119.914 -0.310 0.000 3.485 64 V HA 0.446 4.561 4.120 -0.008 0.000 0.280 64 V C 0.580 176.429 176.094 -0.407 0.000 1.495 64 V CA -0.819 61.126 62.300 -0.591 0.000 1.018 64 V CB -0.364 30.840 31.823 -1.031 0.000 0.818 64 V HN 0.256 nan 8.190 nan 0.000 0.436 65 K N 1.567 121.837 120.400 -0.217 0.000 2.511 65 K HA 0.343 4.658 4.320 -0.008 0.000 0.280 65 K C 1.311 177.790 176.600 -0.201 0.000 1.008 65 K CA 1.420 57.588 56.287 -0.198 0.000 1.050 65 K CB 0.168 32.671 32.500 0.005 0.000 0.889 65 K HN 0.904 nan 8.250 nan 0.000 0.484 66 G N 3.960 112.615 108.800 -0.242 0.000 2.234 66 G HA2 -0.274 3.681 3.960 -0.008 0.000 0.235 66 G HA3 -0.274 3.681 3.960 -0.008 0.000 0.235 66 G C 0.893 175.716 174.900 -0.129 0.000 0.997 66 G CA 0.370 45.382 45.100 -0.147 0.000 0.623 66 G HN 0.712 nan 8.290 nan 0.000 0.514 67 R N -1.367 119.040 120.500 -0.155 0.000 2.276 67 R HA 0.393 4.728 4.340 -0.008 0.000 0.195 67 R C 0.318 176.718 176.300 0.168 0.000 0.908 67 R CA 0.091 56.173 56.100 -0.029 0.000 1.083 67 R CB 0.352 30.614 30.300 -0.063 0.000 1.182 67 R HN 0.231 nan 8.270 nan 0.000 0.608 68 F N 1.082 120.881 119.950 -0.251 0.000 2.399 68 F HA 0.426 4.948 4.527 -0.009 0.000 0.328 68 F C 0.272 175.883 175.800 -0.314 0.000 1.084 68 F CA -0.936 56.925 58.000 -0.231 0.000 1.053 68 F CB 1.777 40.688 39.000 -0.148 0.000 1.209 68 F HN -0.286 nan 8.300 nan 0.000 0.502 69 T N 3.592 118.171 114.554 0.042 0.000 3.031 69 T HA 0.400 4.745 4.350 -0.008 0.000 0.305 69 T C -0.626 174.204 174.700 0.217 0.000 0.985 69 T CA -0.374 61.791 62.100 0.109 0.000 1.008 69 T CB 1.281 70.170 68.868 0.035 0.000 1.005 69 T HN 0.479 nan 8.240 nan 0.000 0.444 70 I N 3.836 124.659 120.570 0.421 0.000 2.396 70 I HA 0.687 4.852 4.170 -0.008 0.000 0.292 70 I C 0.051 176.319 176.117 0.252 0.000 0.999 70 I CA 0.150 61.654 61.300 0.341 0.000 1.310 70 I CB 0.702 38.925 38.000 0.371 0.000 1.404 70 I HN 0.800 nan 8.210 nan 0.000 0.496 71 S N 7.056 122.924 115.700 0.280 0.000 2.656 71 S HA 0.773 5.238 4.470 -0.008 0.000 0.273 71 S C -1.023 173.774 174.600 0.328 0.000 1.168 71 S CA -1.043 57.300 58.200 0.239 0.000 0.817 71 S CB 2.176 65.495 63.200 0.197 0.000 1.146 71 S HN 0.877 nan 8.310 nan 0.000 0.475 72 R N -0.136 120.536 120.500 0.287 0.000 2.680 72 R HA 0.661 4.996 4.340 -0.008 0.000 0.269 72 R C -2.375 174.113 176.300 0.313 0.000 1.026 72 R CA -0.703 55.592 56.100 0.325 0.000 0.889 72 R CB 1.434 31.872 30.300 0.230 0.000 1.241 72 R HN 0.600 nan 8.270 nan 0.000 0.463 73 D N 1.153 121.758 120.400 0.342 0.000 2.420 73 D HA 0.235 4.870 4.640 -0.008 0.000 0.255 73 D C -0.392 176.049 176.300 0.236 0.000 1.185 73 D CA -0.497 53.658 54.000 0.259 0.000 0.904 73 D CB 0.973 41.948 40.800 0.292 0.000 1.102 73 D HN 0.721 nan 8.370 nan 0.000 0.534 74 N N 1.612 120.458 118.700 0.243 0.000 2.289 74 N HA -0.157 4.578 4.740 -0.008 0.000 0.184 74 N C 1.632 177.237 175.510 0.159 0.000 1.016 74 N CA 0.961 54.184 53.050 0.287 0.000 0.872 74 N CB 0.333 38.927 38.487 0.177 0.000 0.973 74 N HN 0.424 nan 8.380 nan 0.000 0.433 75 A N 1.237 124.113 122.820 0.093 0.000 1.968 75 A HA -0.065 4.250 4.320 -0.008 0.000 0.217 75 A C 1.794 179.381 177.584 0.004 0.000 1.169 75 A CA 1.133 53.196 52.037 0.043 0.000 0.638 75 A CB 0.025 19.047 19.000 0.037 0.000 0.812 75 A HN 0.169 nan 8.150 nan 0.000 0.446 76 K N -0.822 119.577 120.400 -0.002 0.000 2.374 76 K HA 0.105 4.420 4.320 -0.008 0.000 0.196 76 K C -0.421 176.052 176.600 -0.212 0.000 1.023 76 K CA 0.169 56.417 56.287 -0.064 0.000 1.103 76 K CB 0.071 32.568 32.500 -0.006 0.000 0.848 76 K HN 0.489 nan 8.250 nan 0.000 0.528 77 N N 1.297 119.820 118.700 -0.295 0.000 2.727 77 N HA -0.146 4.590 4.740 -0.008 0.000 0.249 77 N C -1.423 173.449 175.510 -1.064 0.000 1.048 77 N CA 1.138 53.700 53.050 -0.813 0.000 0.714 77 N CB -0.984 37.159 38.487 -0.574 0.000 0.959 77 N HN 0.079 nan 8.380 nan 0.000 0.544 78 T N 0.128 114.230 114.554 -0.753 0.000 2.886 78 T HA 0.578 4.923 4.350 -0.008 0.000 0.292 78 T C -0.538 173.900 174.700 -0.438 0.000 1.012 78 T CA -0.637 61.092 62.100 -0.620 0.000 0.982 78 T CB 2.131 70.699 68.868 -0.500 0.000 1.018 78 T HN 0.177 nan 8.240 nan 0.000 0.451 79 L N 3.301 124.322 121.223 -0.337 0.000 2.331 79 L HA 0.768 5.103 4.340 -0.008 0.000 0.275 79 L C -1.698 175.073 176.870 -0.165 0.000 1.022 79 L CA -0.392 54.434 54.840 -0.024 0.000 0.812 79 L CB 0.784 42.911 42.059 0.114 0.000 1.257 79 L HN 0.636 nan 8.230 nan 0.000 0.435 80 Y N 3.815 124.368 120.300 0.422 0.000 2.605 80 Y HA 0.712 5.257 4.550 -0.008 0.000 0.343 80 Y C -1.057 175.005 175.900 0.270 0.000 1.036 80 Y CA -0.926 57.373 58.100 0.330 0.000 1.065 80 Y CB 1.908 40.447 38.460 0.132 0.000 1.288 80 Y HN 0.478 nan 8.280 nan 0.000 0.481 81 L N 2.470 123.694 121.223 0.002 0.000 2.518 81 L HA 0.453 4.788 4.340 -0.008 0.000 0.262 81 L C -1.215 175.410 176.870 -0.409 0.000 0.982 81 L CA -0.561 54.011 54.840 -0.447 0.000 0.873 81 L CB 1.411 42.611 42.059 -1.431 0.000 1.198 81 L HN 0.661 nan 8.230 nan 0.000 0.427 82 Q N 4.692 124.346 119.800 -0.243 0.000 2.295 82 Q HA 0.545 4.880 4.340 -0.008 0.000 0.259 82 Q C -1.244 174.536 176.000 -0.368 0.000 0.976 82 Q CA 0.471 56.125 55.803 -0.248 0.000 0.923 82 Q CB 0.983 29.642 28.738 -0.132 0.000 1.185 82 Q HN 0.679 nan 8.270 nan 0.000 0.410 83 M N 3.002 122.320 119.600 -0.469 0.000 2.066 83 M HA 0.408 4.883 4.480 -0.008 0.000 0.340 83 M C -0.753 175.437 176.300 -0.184 0.000 1.053 83 M CA -0.301 54.658 55.300 -0.568 0.000 0.983 83 M CB 1.745 33.831 32.600 -0.857 0.000 1.520 83 M HN 0.554 nan 8.290 nan 0.000 0.428 84 S N 1.397 117.102 115.700 0.007 0.000 2.689 84 S HA 0.593 5.058 4.470 -0.008 0.000 0.306 84 S C -0.086 174.552 174.600 0.064 0.000 1.104 84 S CA -0.945 57.262 58.200 0.013 0.000 0.973 84 S CB 1.555 64.753 63.200 -0.003 0.000 1.121 84 S HN 0.779 nan 8.310 nan 0.000 0.523 85 R N 0.529 121.042 120.500 0.023 0.000 3.158 85 R HA -0.167 4.168 4.340 -0.008 0.000 0.244 85 R C -0.745 175.583 176.300 0.048 0.000 0.900 85 R CA 0.051 56.164 56.100 0.022 0.000 0.618 85 R CB -1.843 28.462 30.300 0.009 0.000 1.061 85 R HN 0.437 nan 8.270 nan 0.000 0.471 86 L N 0.730 121.984 121.223 0.051 0.000 2.506 86 L HA 0.007 4.342 4.340 -0.008 0.000 0.281 86 L C 0.909 177.811 176.870 0.054 0.000 1.228 86 L CA 0.882 55.767 54.840 0.076 0.000 0.850 86 L CB 0.305 42.386 42.059 0.038 0.000 1.110 86 L HN 0.222 nan 8.230 nan 0.000 0.496 87 K N 0.894 121.336 120.400 0.070 0.000 2.395 87 K HA 0.318 4.633 4.320 -0.008 0.000 0.247 87 K C 0.672 177.306 176.600 0.056 0.000 0.973 87 K CA -0.757 55.557 56.287 0.045 0.000 0.828 87 K CB 1.964 34.480 32.500 0.026 0.000 1.272 87 K HN 0.411 nan 8.250 nan 0.000 0.439 88 S N 1.207 116.932 115.700 0.040 0.000 2.387 88 S HA -0.177 4.288 4.470 -0.008 0.000 0.230 88 S C 1.119 175.754 174.600 0.057 0.000 1.035 88 S CA 1.639 59.864 58.200 0.043 0.000 1.014 88 S CB -0.173 63.045 63.200 0.030 0.000 0.836 88 S HN 0.540 nan 8.310 nan 0.000 0.466 89 E N 0.981 121.213 120.200 0.053 0.000 2.472 89 E HA -0.044 4.301 4.350 -0.008 0.000 0.200 89 E C 1.004 177.664 176.600 0.100 0.000 1.046 89 E CA 0.521 56.955 56.400 0.058 0.000 0.871 89 E CB -0.080 29.639 29.700 0.032 0.000 0.806 89 E HN 0.380 nan 8.360 nan 0.000 0.533 90 D N -0.037 120.450 120.400 0.144 0.000 2.355 90 D HA -0.026 4.609 4.640 -0.008 0.000 0.218 90 D C -0.016 176.460 176.300 0.294 0.000 1.004 90 D CA 0.448 54.614 54.000 0.276 0.000 0.880 90 D CB -0.011 40.985 40.800 0.326 0.000 0.911 90 D HN 0.013 nan 8.370 nan 0.000 0.528 91 T N 1.563 116.223 114.554 0.177 0.000 2.793 91 T HA 0.409 4.754 4.350 -0.008 0.000 0.289 91 T C 0.215 175.008 174.700 0.154 0.000 0.956 91 T CA 0.157 62.350 62.100 0.155 0.000 1.177 91 T CB 0.507 69.430 68.868 0.091 0.000 0.897 91 T HN 0.173 nan 8.240 nan 0.000 0.533 92 A N 4.059 126.999 122.820 0.200 0.000 2.489 92 A HA 0.602 4.917 4.320 -0.008 0.000 0.293 92 A C -1.113 176.530 177.584 0.098 0.000 1.004 92 A CA -1.018 51.066 52.037 0.077 0.000 0.626 92 A CB 0.763 19.705 19.000 -0.096 0.000 1.345 92 A HN 0.666 nan 8.150 nan 0.000 0.447 93 M N 1.130 120.719 119.600 -0.019 0.000 2.146 93 M HA 0.632 5.108 4.480 -0.008 0.000 0.357 93 M C -1.772 174.406 176.300 -0.203 0.000 1.261 93 M CA 0.058 55.315 55.300 -0.071 0.000 1.106 93 M CB -0.309 32.214 32.600 -0.128 0.000 1.612 93 M HN 0.458 nan 8.290 nan 0.000 0.470 94 Y N 5.228 125.449 120.300 -0.132 0.000 2.335 94 Y HA 0.455 5.001 4.550 -0.007 0.000 0.339 94 Y C -1.220 174.718 175.900 0.063 0.000 0.987 94 Y CA -0.099 58.032 58.100 0.052 0.000 1.140 94 Y CB 0.732 39.243 38.460 0.084 0.000 1.173 94 Y HN 0.576 nan 8.280 nan 0.000 0.486 95 Y N 1.573 122.148 120.300 0.459 0.000 2.409 95 Y HA 0.471 5.017 4.550 -0.007 0.000 0.339 95 Y C 0.014 176.009 175.900 0.158 0.000 1.033 95 Y CA -0.958 57.352 58.100 0.350 0.000 1.094 95 Y CB 1.487 40.187 38.460 0.399 0.000 1.210 95 Y HN 0.610 nan 8.280 nan 0.000 0.456 96 c N 3.066 121.687 118.600 0.035 0.000 2.350 96 c HA 0.942 5.507 4.570 -0.008 0.000 0.348 96 c C -0.183 173.790 174.090 -0.195 0.000 1.260 96 c CA -0.198 55.833 56.329 -0.497 0.000 1.966 96 c CB -1.085 41.079 42.510 -0.577 0.000 2.380 96 c HN 0.887 nan 8.230 nan 0.000 0.535 97 A N 6.047 128.750 122.820 -0.195 0.000 2.539 97 A HA 0.876 5.191 4.320 -0.008 0.000 0.296 97 A C -0.958 176.716 177.584 0.151 0.000 1.073 97 A CA -0.632 51.336 52.037 -0.115 0.000 0.700 97 A CB 1.324 20.054 19.000 -0.449 0.000 1.296 97 A HN 0.980 nan 8.150 nan 0.000 0.405 98 R N 0.672 121.260 120.500 0.146 0.000 2.803 98 R HA 0.656 4.991 4.340 -0.008 0.000 0.276 98 R C 0.100 176.517 176.300 0.195 0.000 0.978 98 R CA -0.051 56.146 56.100 0.162 0.000 0.939 98 R CB 2.080 32.300 30.300 -0.133 0.000 1.179 98 R HN 1.025 nan 8.270 nan 0.000 0.472 99 G N 1.023 109.972 108.800 0.248 0.000 2.613 99 G HA2 0.533 4.488 3.960 -0.008 0.000 0.303 99 G HA3 0.533 4.488 3.960 -0.008 0.000 0.303 99 G C -1.202 173.791 174.900 0.155 0.000 1.312 99 G CA -0.582 44.631 45.100 0.188 0.000 1.036 99 G HN 0.526 nan 8.290 nan 0.000 0.513 100 R N -1.120 119.442 120.500 0.103 0.000 2.560 100 R HA 0.483 4.818 4.340 -0.008 0.000 0.267 100 R C 0.492 176.813 176.300 0.035 0.000 1.150 100 R CA 0.580 56.743 56.100 0.105 0.000 0.997 100 R CB 0.872 31.212 30.300 0.068 0.000 1.250 100 R HN 1.731 nan 8.270 nan 0.000 0.433 101 G N 2.928 111.715 108.800 -0.022 0.000 2.565 101 G HA2 -0.403 3.552 3.960 -0.008 0.000 0.295 101 G HA3 -0.403 3.552 3.960 -0.008 0.000 0.295 101 G C -0.076 174.680 174.900 -0.240 0.000 1.165 101 G CA 0.804 45.840 45.100 -0.107 0.000 0.977 101 G HN 0.623 nan 8.290 nan 0.000 0.546 102 Y N 0.387 120.699 120.300 0.019 0.000 2.467 102 Y HA 0.481 5.026 4.550 -0.009 0.000 0.250 102 Y C 1.423 177.370 175.900 0.078 0.000 1.155 102 Y CA 0.231 58.355 58.100 0.040 0.000 1.249 102 Y CB 0.779 39.252 38.460 0.021 0.000 1.146 102 Y HN 0.298 nan 8.280 nan 0.000 0.524 103 V N 0.624 120.626 119.914 0.146 0.000 2.455 103 V HA -0.083 4.032 4.120 -0.008 0.000 0.273 103 V C 0.443 176.564 176.094 0.046 0.000 1.045 103 V CA -0.640 61.702 62.300 0.069 0.000 0.976 103 V CB 0.416 32.247 31.823 0.014 0.000 0.993 103 V HN 0.416 nan 8.190 nan 0.000 0.475 104 W N 3.655 124.653 121.300 -0.503 0.000 2.354 104 W HA -0.001 4.656 4.660 -0.006 0.000 0.315 104 W C 1.155 177.176 176.519 -0.830 0.000 1.206 104 W CA 0.576 57.362 57.345 -0.932 0.000 1.290 104 W CB -0.438 27.895 29.460 -1.879 0.000 1.152 104 W HN 0.504 nan 8.180 nan 0.000 0.489 105 F N -0.430 119.473 119.950 -0.079 0.000 2.387 105 F HA 0.514 5.035 4.527 -0.010 0.000 0.332 105 F C 1.156 176.933 175.800 -0.038 0.000 1.174 105 F CA -0.399 57.475 58.000 -0.209 0.000 1.257 105 F CB -0.168 38.644 39.000 -0.312 0.000 1.569 105 F HN -0.167 nan 8.300 nan 0.000 0.554 106 A N 1.025 123.859 122.820 0.023 0.000 1.903 106 A HA 0.078 4.393 4.320 -0.008 0.000 0.213 106 A C -0.119 177.247 177.584 -0.363 0.000 1.185 106 A CA 1.033 52.949 52.037 -0.201 0.000 0.628 106 A CB -0.106 18.693 19.000 -0.335 0.000 0.830 106 A HN 0.502 nan 8.150 nan 0.000 0.446 107 Y N -2.545 117.815 120.300 0.100 0.000 2.425 107 Y HA 0.523 5.069 4.550 -0.006 0.000 0.344 107 Y C -0.898 175.078 175.900 0.126 0.000 0.969 107 Y CA -1.111 57.075 58.100 0.143 0.000 1.052 107 Y CB 1.195 39.645 38.460 -0.016 0.000 1.215 107 Y HN 0.296 nan 8.280 nan 0.000 0.451 108 W N 0.687 122.080 121.300 0.155 0.000 2.799 108 W HA 0.741 5.397 4.660 -0.006 0.000 0.349 108 W C 0.347 176.949 176.519 0.138 0.000 1.100 108 W CA -1.219 56.182 57.345 0.093 0.000 1.174 108 W CB 1.315 30.732 29.460 -0.071 0.000 1.427 108 W HN 0.681 nan 8.180 nan 0.000 0.547 109 G N 0.254 109.306 108.800 0.420 0.000 2.531 109 G HA2 0.238 4.193 3.960 -0.008 0.000 0.281 109 G HA3 0.238 4.193 3.960 -0.008 0.000 0.281 109 G C 0.236 175.393 174.900 0.428 0.000 1.382 109 G CA -0.286 45.014 45.100 0.333 0.000 1.045 109 G HN 0.376 nan 8.290 nan 0.000 0.533 110 Q N -0.537 119.453 119.800 0.318 0.000 2.354 110 Q HA 0.221 4.556 4.340 -0.008 0.000 0.203 110 Q C 1.247 177.426 176.000 0.300 0.000 0.933 110 Q CA 0.825 56.811 55.803 0.305 0.000 0.901 110 Q CB 0.155 28.998 28.738 0.175 0.000 1.007 110 Q HN 1.174 nan 8.270 nan 0.000 0.495 111 G N 0.583 109.493 108.800 0.183 0.000 2.690 111 G HA2 -0.146 3.809 3.960 -0.008 0.000 0.686 111 G HA3 -0.146 3.809 3.960 -0.008 0.000 0.686 111 G C -0.774 174.107 174.900 -0.031 0.000 1.277 111 G CA -0.125 44.875 45.100 -0.167 0.000 0.799 111 G HN 0.157 nan 8.290 nan 0.000 0.613 112 T N 0.167 114.714 114.554 -0.012 0.000 2.971 112 T HA 0.691 5.037 4.350 -0.008 0.000 0.304 112 T C 0.141 174.874 174.700 0.056 0.000 1.038 112 T CA 0.492 62.616 62.100 0.039 0.000 1.007 112 T CB 1.394 70.306 68.868 0.072 0.000 1.055 112 T HN 1.062 nan 8.240 nan 0.000 0.451 113 T N 3.772 118.350 114.554 0.041 0.000 2.856 113 T HA 0.544 4.889 4.350 -0.008 0.000 0.292 113 T C -0.285 174.449 174.700 0.056 0.000 0.980 113 T CA -0.426 61.717 62.100 0.071 0.000 1.091 113 T CB 0.945 69.840 68.868 0.045 0.000 0.936 113 T HN 0.488 nan 8.240 nan 0.000 0.503 114 V N 3.999 123.976 119.914 0.105 0.000 2.409 114 V HA 0.414 4.529 4.120 -0.008 0.000 0.291 114 V C 0.156 176.290 176.094 0.065 0.000 1.020 114 V CA -0.755 61.555 62.300 0.018 0.000 0.848 114 V CB 1.711 33.462 31.823 -0.119 0.000 0.990 114 V HN 0.968 nan 8.190 nan 0.000 0.430 115 T N 4.541 119.111 114.554 0.027 0.000 2.772 115 T HA 0.465 4.810 4.350 -0.008 0.000 0.288 115 T C -0.254 174.460 174.700 0.024 0.000 0.994 115 T CA -0.355 61.767 62.100 0.036 0.000 0.951 115 T CB 1.383 70.266 68.868 0.026 0.000 0.933 115 T HN 0.323 nan 8.240 nan 0.000 0.447 116 V N 4.387 124.323 119.914 0.038 0.000 2.348 116 V HA 0.337 4.452 4.120 -0.008 0.000 0.270 116 V C 1.080 177.189 176.094 0.024 0.000 1.037 116 V CA -0.600 61.717 62.300 0.028 0.000 0.872 116 V CB 0.703 32.551 31.823 0.042 0.000 1.002 116 V HN 1.076 nan 8.190 nan 0.000 0.464 117 S N 4.097 119.806 115.700 0.015 0.000 2.329 117 S HA 0.384 4.849 4.470 -0.008 0.000 0.234 117 S C 0.798 175.406 174.600 0.012 0.000 1.288 117 S CA 0.486 58.693 58.200 0.013 0.000 0.988 117 S CB 0.351 63.555 63.200 0.007 0.000 0.924 117 S HN 1.376 nan 8.310 nan 0.000 0.479 118 S N 0.000 115.705 115.700 0.009 0.000 2.498 118 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 118 S CA 0.000 58.205 58.200 0.008 0.000 1.107 118 S CB 0.000 63.203 63.200 0.006 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517