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 2otu_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 0.000 175.995 176.000 -0.009 0.000 1.003 1 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 1 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 2 V N 3.766 123.622 119.914 -0.097 0.000 2.521 2 V HA 0.189 4.174 4.120 -0.225 0.000 0.286 2 V C -0.214 175.877 176.094 -0.006 0.000 1.034 2 V CA 0.568 62.785 62.300 -0.138 0.000 1.045 2 V CB 1.262 32.617 31.823 -0.780 0.000 0.974 2 V HN 0.639 nan 8.190 nan 0.000 0.480 3 Q N 5.039 124.893 119.800 0.089 0.000 2.347 3 Q HA 0.665 4.870 4.340 -0.225 0.000 0.271 3 Q C -1.504 174.565 176.000 0.115 0.000 1.064 3 Q CA -0.657 55.198 55.803 0.086 0.000 0.800 3 Q CB 2.835 31.601 28.738 0.047 0.000 1.304 3 Q HN 0.597 nan 8.270 nan 0.000 0.438 4 L N 2.250 123.540 121.223 0.112 0.000 2.409 4 L HA 0.477 4.682 4.340 -0.225 0.000 0.272 4 L C -0.923 175.997 176.870 0.083 0.000 0.980 4 L CA -0.714 54.183 54.840 0.096 0.000 0.826 4 L CB 2.170 44.301 42.059 0.120 0.000 1.268 4 L HN 0.473 nan 8.230 nan 0.000 0.407 5 Q N 2.438 122.264 119.800 0.043 0.000 2.347 5 Q HA 0.384 4.589 4.340 -0.225 0.000 0.265 5 Q C -1.167 174.870 176.000 0.062 0.000 1.024 5 Q CA -0.436 55.401 55.803 0.056 0.000 0.731 5 Q CB 1.554 30.311 28.738 0.030 0.000 1.245 5 Q HN 0.472 nan 8.270 nan 0.000 0.472 6 E N 0.946 121.213 120.200 0.111 0.000 2.349 6 E HA 0.700 4.914 4.350 -0.225 0.000 0.262 6 E C -0.666 176.009 176.600 0.125 0.000 1.088 6 E CA -0.202 56.300 56.400 0.170 0.000 0.899 6 E CB 1.317 31.177 29.700 0.268 0.000 1.044 6 E HN 0.636 nan 8.360 nan 0.000 0.420 7 S N -0.771 115.007 115.700 0.130 0.000 2.611 7 S HA 0.690 5.025 4.470 -0.225 0.000 0.268 7 S C 0.473 175.103 174.600 0.048 0.000 1.156 7 S CA -0.435 57.808 58.200 0.072 0.000 0.817 7 S CB 1.419 64.651 63.200 0.052 0.000 1.122 7 S HN 1.014 nan 8.310 nan 0.000 0.466 8 G N -0.431 108.376 108.800 0.011 0.000 2.201 8 G HA2 0.083 3.908 3.960 -0.225 0.000 0.212 8 G HA3 0.083 3.908 3.960 -0.225 0.000 0.212 8 G C 0.697 175.557 174.900 -0.066 0.000 0.994 8 G CA 0.148 45.232 45.100 -0.027 0.000 0.644 8 G HN 1.601 nan 8.290 nan 0.000 0.508 9 G N -0.272 108.496 108.800 -0.053 0.000 2.634 9 G HA2 0.752 4.577 3.960 -0.225 0.000 0.255 9 G HA3 0.752 4.577 3.960 -0.225 0.000 0.255 9 G C 0.560 175.432 174.900 -0.045 0.000 1.205 9 G CA 0.810 45.870 45.100 -0.067 0.000 0.884 9 G HN 1.686 nan 8.290 nan 0.000 0.549 10 G N -1.532 107.242 108.800 -0.043 0.000 2.317 10 G HA2 0.378 4.203 3.960 -0.225 0.000 0.293 10 G HA3 0.378 4.203 3.960 -0.225 0.000 0.293 10 G C -1.246 173.640 174.900 -0.024 0.000 1.287 10 G CA -1.079 44.005 45.100 -0.028 0.000 0.850 10 G HN 0.728 nan 8.290 nan 0.000 0.515 11 L N 1.063 122.276 121.223 -0.017 0.000 2.281 11 L HA 0.637 4.842 4.340 -0.225 0.000 0.285 11 L C 0.603 177.462 176.870 -0.019 0.000 1.074 11 L CA -0.799 54.034 54.840 -0.012 0.000 0.817 11 L CB 0.729 42.785 42.059 -0.006 0.000 1.168 11 L HN 0.659 nan 8.230 nan 0.000 0.434 12 V N 0.833 120.736 119.914 -0.018 0.000 3.167 12 V HA 0.609 4.594 4.120 -0.225 0.000 0.310 12 V C -0.825 175.263 176.094 -0.010 0.000 1.207 12 V CA -0.978 61.309 62.300 -0.022 0.000 1.059 12 V CB 1.969 33.769 31.823 -0.040 0.000 1.079 12 V HN 0.769 nan 8.190 nan 0.000 0.446 13 Q N 0.326 120.120 119.800 -0.010 0.000 2.297 13 Q HA 0.586 4.791 4.340 -0.225 0.000 0.268 13 Q C -2.808 173.192 176.000 0.001 0.000 1.045 13 Q CA -2.084 53.717 55.803 -0.003 0.000 0.861 13 Q CB 1.940 30.676 28.738 -0.005 0.000 1.344 13 Q HN 0.546 nan 8.270 nan 0.000 0.452 14 P HA -0.003 nan 4.420 nan 0.000 0.268 14 P C 0.438 177.741 177.300 0.005 0.000 1.205 14 P CA 1.038 64.145 63.100 0.011 0.000 0.771 14 P CB 0.450 32.157 31.700 0.011 0.000 0.858 15 G N 1.309 110.113 108.800 0.007 0.000 2.225 15 G HA2 -0.179 3.645 3.960 -0.225 0.000 0.254 15 G HA3 -0.179 3.645 3.960 -0.225 0.000 0.254 15 G C 0.681 175.578 174.900 -0.005 0.000 0.988 15 G CA -0.010 45.091 45.100 0.001 0.000 0.625 15 G HN 0.879 nan 8.290 nan 0.000 0.527 16 G N -0.378 108.418 108.800 -0.008 0.000 2.508 16 G HA2 0.784 4.609 3.960 -0.225 0.000 0.278 16 G HA3 0.784 4.609 3.960 -0.225 0.000 0.278 16 G C 0.245 175.127 174.900 -0.030 0.000 1.389 16 G CA 0.926 46.014 45.100 -0.021 0.000 1.050 16 G HN 1.857 nan 8.290 nan 0.000 0.522 17 S N -1.653 114.017 115.700 -0.051 0.000 2.565 17 S HA 0.723 5.058 4.470 -0.225 0.000 0.269 17 S C -0.910 173.626 174.600 -0.107 0.000 1.153 17 S CA -0.431 57.722 58.200 -0.079 0.000 0.835 17 S CB 1.515 64.674 63.200 -0.068 0.000 1.122 17 S HN 1.733 nan 8.310 nan 0.000 0.462 18 L N -1.432 119.697 121.223 -0.157 0.000 2.775 18 L HA 0.783 4.988 4.340 -0.225 0.000 0.263 18 L C -1.809 174.928 176.870 -0.223 0.000 1.017 18 L CA -1.037 53.702 54.840 -0.168 0.000 0.891 18 L CB 1.919 43.874 42.059 -0.173 0.000 1.482 18 L HN 0.896 nan 8.230 nan 0.000 0.410 19 K N 1.821 122.110 120.400 -0.184 0.000 2.426 19 K HA 0.702 4.886 4.320 -0.225 0.000 0.254 19 K C -1.527 174.985 176.600 -0.147 0.000 0.936 19 K CA -0.632 55.546 56.287 -0.182 0.000 0.801 19 K CB 1.794 34.225 32.500 -0.115 0.000 1.139 19 K HN 0.714 nan 8.250 nan 0.000 0.424 20 L N 1.980 123.064 121.223 -0.232 0.000 2.379 20 L HA 0.488 4.693 4.340 -0.225 0.000 0.269 20 L C -0.053 176.876 176.870 0.097 0.000 1.084 20 L CA -0.760 53.980 54.840 -0.165 0.000 0.802 20 L CB 1.822 43.594 42.059 -0.477 0.000 1.175 20 L HN 0.613 nan 8.230 nan 0.000 0.448 21 S N -0.056 115.761 115.700 0.196 0.000 2.599 21 S HA 0.548 4.883 4.470 -0.225 0.000 0.294 21 S C -1.297 173.438 174.600 0.225 0.000 1.094 21 S CA -0.577 57.739 58.200 0.193 0.000 0.931 21 S CB 2.180 65.455 63.200 0.125 0.000 1.093 21 S HN 0.709 nan 8.310 nan 0.000 0.488 22 c N 2.626 121.249 118.600 0.040 0.000 2.522 22 c HA 0.788 5.223 4.570 -0.225 0.000 0.344 22 c C -0.143 173.844 174.090 -0.172 0.000 1.104 22 c CA -0.430 55.882 56.329 -0.028 0.000 1.317 22 c CB -0.819 41.600 42.510 -0.151 0.000 1.896 22 c HN 0.987 nan 8.230 nan 0.000 0.443 23 A N 4.674 127.410 122.820 -0.140 0.000 2.309 23 A HA 0.786 4.971 4.320 -0.225 0.000 0.290 23 A C 0.299 177.756 177.584 -0.212 0.000 1.206 23 A CA 0.250 52.160 52.037 -0.212 0.000 0.850 23 A CB 0.494 19.411 19.000 -0.138 0.000 1.118 23 A HN 1.821 nan 8.150 nan 0.000 0.523 24 A N 2.491 125.086 122.820 -0.376 0.000 2.325 24 A HA 0.898 5.083 4.320 -0.225 0.000 0.333 24 A C 0.233 177.579 177.584 -0.397 0.000 1.155 24 A CA 0.158 52.005 52.037 -0.317 0.000 0.814 24 A CB 0.899 19.675 19.000 -0.372 0.000 1.206 24 A HN 2.191 nan 8.150 nan 0.000 0.482 25 S N -0.586 114.938 115.700 -0.293 0.000 2.611 25 S HA 0.699 5.034 4.470 -0.225 0.000 0.268 25 S C 0.366 174.894 174.600 -0.120 0.000 1.156 25 S CA 0.193 58.229 58.200 -0.272 0.000 0.817 25 S CB 0.864 63.975 63.200 -0.147 0.000 1.122 25 S HN 2.640 nan 8.310 nan 0.000 0.466 26 G N -0.005 108.743 108.800 -0.086 0.000 2.175 26 G HA2 -0.056 3.769 3.960 -0.225 0.000 0.244 26 G HA3 -0.056 3.769 3.960 -0.225 0.000 0.244 26 G C -0.140 174.848 174.900 0.147 0.000 0.982 26 G CA 0.666 45.791 45.100 0.042 0.000 0.641 26 G HN 2.046 nan 8.290 nan 0.000 0.527 27 F N -2.474 117.429 119.950 -0.079 0.000 2.779 27 F HA 0.708 5.101 4.527 -0.223 0.000 0.316 27 F C -0.167 175.660 175.800 0.045 0.000 1.164 27 F CA -0.808 57.161 58.000 -0.052 0.000 0.924 27 F CB 0.566 39.451 39.000 -0.191 0.000 1.348 27 F HN -0.028 nan 8.300 nan 0.000 0.467 28 T N 3.174 117.881 114.554 0.255 0.000 2.987 28 T HA 0.096 4.311 4.350 -0.225 0.000 0.288 28 T C 0.682 175.558 174.700 0.295 0.000 0.981 28 T CA 0.004 62.211 62.100 0.178 0.000 1.031 28 T CB -0.475 68.508 68.868 0.192 0.000 0.976 28 T HN 0.568 nan 8.240 nan 0.000 0.612 29 F N 4.342 124.180 119.950 -0.187 0.000 2.063 29 F HA -0.256 4.137 4.527 -0.224 0.000 0.298 29 F C 2.442 178.320 175.800 0.128 0.000 1.109 29 F CA 1.694 59.637 58.000 -0.094 0.000 1.212 29 F CB -0.075 38.767 39.000 -0.264 0.000 0.973 29 F HN 0.522 nan 8.300 nan 0.000 0.480 30 R N -0.306 120.231 120.500 0.061 0.000 2.293 30 R HA -0.121 4.084 4.340 -0.225 0.000 0.219 30 R C 0.916 177.179 176.300 -0.062 0.000 1.091 30 R CA 1.690 57.758 56.100 -0.053 0.000 1.004 30 R CB -0.771 29.541 30.300 0.019 0.000 0.865 30 R HN 0.221 nan 8.270 nan 0.000 0.469 31 D N -0.585 119.820 120.400 0.007 0.000 2.350 31 D HA 0.057 4.562 4.640 -0.225 0.000 0.213 31 D C -0.552 175.548 176.300 -0.334 0.000 1.031 31 D CA 0.597 54.510 54.000 -0.144 0.000 0.861 31 D CB 0.163 40.860 40.800 -0.172 0.000 0.926 31 D HN 0.191 nan 8.370 nan 0.000 0.520 32 Y N -0.430 119.798 120.300 -0.120 0.000 2.468 32 Y HA 0.291 4.703 4.550 -0.229 0.000 0.342 32 Y C 0.080 175.895 175.900 -0.141 0.000 1.021 32 Y CA -1.267 56.742 58.100 -0.151 0.000 1.079 32 Y CB 0.850 39.270 38.460 -0.066 0.000 1.226 32 Y HN -0.203 nan 8.280 nan 0.000 0.460 33 Y N 2.374 122.636 120.300 -0.063 0.000 2.397 33 Y HA 0.271 4.687 4.550 -0.223 0.000 0.335 33 Y C 0.199 175.874 175.900 -0.375 0.000 1.213 33 Y CA -0.980 56.930 58.100 -0.317 0.000 1.391 33 Y CB 0.371 38.715 38.460 -0.194 0.000 1.293 33 Y HN 0.346 nan 8.280 nan 0.000 0.557 34 M N 2.573 121.872 119.600 -0.503 0.000 2.644 34 M HA 0.435 4.779 4.480 -0.225 0.000 0.304 34 M C -1.381 174.573 176.300 -0.577 0.000 1.215 34 M CA -1.187 53.895 55.300 -0.363 0.000 0.871 34 M CB 2.142 34.617 32.600 -0.208 0.000 1.740 34 M HN 0.616 nan 8.290 nan 0.000 0.464 35 Y N -1.292 119.025 120.300 0.029 0.000 2.615 35 Y HA 0.572 4.983 4.550 -0.233 0.000 0.341 35 Y C -1.335 174.545 175.900 -0.033 0.000 1.089 35 Y CA -0.767 57.459 58.100 0.211 0.000 1.049 35 Y CB 1.812 40.617 38.460 0.575 0.000 1.296 35 Y HN 0.645 nan 8.280 nan 0.000 0.470 36 W N 0.971 122.530 121.300 0.432 0.000 2.739 36 W HA 0.777 5.296 4.660 -0.235 0.000 0.331 36 W C -1.531 175.113 176.519 0.209 0.000 1.049 36 W CA -0.715 56.796 57.345 0.277 0.000 1.234 36 W CB 2.010 31.629 29.460 0.264 0.000 1.404 36 W HN 0.153 nan 8.180 nan 0.000 0.477 37 V N 3.990 124.118 119.914 0.356 0.000 2.789 37 V HA 0.613 4.598 4.120 -0.225 0.000 0.311 37 V C -0.317 175.934 176.094 0.261 0.000 1.073 37 V CA -1.295 61.105 62.300 0.166 0.000 0.921 37 V CB 1.969 33.646 31.823 -0.243 0.000 1.009 37 V HN 0.595 nan 8.190 nan 0.000 0.426 38 R N 2.873 123.436 120.500 0.106 0.000 2.854 38 R HA 0.817 5.022 4.340 -0.225 0.000 0.271 38 R C -1.050 175.275 176.300 0.040 0.000 0.996 38 R CA -0.920 55.117 56.100 -0.105 0.000 0.961 38 R CB 2.348 32.261 30.300 -0.645 0.000 1.182 38 R HN 0.654 nan 8.270 nan 0.000 0.479 39 Q N 1.794 121.612 119.800 0.030 0.000 2.309 39 Q HA 0.232 4.437 4.340 -0.225 0.000 0.270 39 Q C -0.913 175.099 176.000 0.020 0.000 1.023 39 Q CA -0.676 55.180 55.803 0.088 0.000 0.758 39 Q CB 2.088 30.954 28.738 0.213 0.000 1.247 39 Q HN 0.850 nan 8.270 nan 0.000 0.455 40 T N 0.783 115.350 114.554 0.020 0.000 2.788 40 T HA 0.283 4.498 4.350 -0.225 0.000 0.287 40 T C -1.858 172.861 174.700 0.031 0.000 1.007 40 T CA -1.240 60.872 62.100 0.020 0.000 1.005 40 T CB 0.622 69.506 68.868 0.026 0.000 1.012 40 T HN 0.428 nan 8.240 nan 0.000 0.530 41 P HA -0.037 nan 4.420 nan 0.000 0.219 41 P C 0.739 178.055 177.300 0.027 0.000 1.146 41 P CA 0.903 64.021 63.100 0.031 0.000 0.808 41 P CB -0.027 31.692 31.700 0.031 0.000 0.779 42 E N -0.596 119.619 120.200 0.025 0.000 2.463 42 E HA 0.016 4.231 4.350 -0.225 0.000 0.191 42 E C 0.468 177.081 176.600 0.021 0.000 1.083 42 E CA 0.125 56.538 56.400 0.021 0.000 0.872 42 E CB -0.470 29.242 29.700 0.020 0.000 0.966 42 E HN 0.032 nan 8.360 nan 0.000 0.491 43 K N -0.463 119.953 120.400 0.026 0.000 3.446 43 K HA -0.215 3.970 4.320 -0.225 0.000 0.312 43 K C -0.342 176.274 176.600 0.027 0.000 1.329 43 K CA 0.518 56.821 56.287 0.027 0.000 0.935 43 K CB -1.649 30.860 32.500 0.015 0.000 1.281 43 K HN 0.250 nan 8.250 nan 0.000 0.457 44 R N 0.726 121.245 120.500 0.032 0.000 2.390 44 R HA 0.389 4.593 4.340 -0.225 0.000 0.291 44 R C 0.588 176.920 176.300 0.053 0.000 1.070 44 R CA -0.357 55.765 56.100 0.037 0.000 1.014 44 R CB 0.533 30.854 30.300 0.035 0.000 1.007 44 R HN 0.039 nan 8.270 nan 0.000 0.466 45 L N 2.077 123.339 121.223 0.066 0.000 2.325 45 L HA 0.381 4.585 4.340 -0.225 0.000 0.279 45 L C 0.161 177.102 176.870 0.117 0.000 1.054 45 L CA -0.183 54.718 54.840 0.101 0.000 0.804 45 L CB 1.270 43.398 42.059 0.115 0.000 1.200 45 L HN 0.617 nan 8.230 nan 0.000 0.436 46 E N 2.311 122.590 120.200 0.133 0.000 2.291 46 E HA 0.122 4.336 4.350 -0.225 0.000 0.276 46 E C -1.672 175.058 176.600 0.216 0.000 0.896 46 E CA -0.791 55.706 56.400 0.163 0.000 0.774 46 E CB 1.434 31.197 29.700 0.106 0.000 1.227 46 E HN 0.479 nan 8.360 nan 0.000 0.413 47 W N 6.078 127.468 121.300 0.150 0.000 2.251 47 W HA 0.229 4.849 4.660 -0.067 0.000 0.327 47 W C -0.509 176.195 176.519 0.308 0.000 1.361 47 W CA -0.017 57.471 57.345 0.237 0.000 1.234 47 W CB 0.978 30.671 29.460 0.387 0.000 1.212 47 W HN 0.380 nan 8.180 nan 0.000 0.557 48 V N 5.043 124.736 119.914 -0.369 0.000 3.048 48 V HA 0.456 4.441 4.120 -0.225 0.000 0.241 48 V C 0.763 176.627 176.094 -0.384 0.000 1.129 48 V CA 0.852 63.001 62.300 -0.253 0.000 1.128 48 V CB -0.630 31.338 31.823 0.241 0.000 0.849 48 V HN 0.757 nan 8.190 nan 0.000 0.475 49 A N -0.226 122.403 122.820 -0.317 0.000 2.608 49 A HA 0.733 4.918 4.320 -0.225 0.000 0.292 49 A C -1.973 175.982 177.584 0.617 0.000 1.066 49 A CA -0.355 51.711 52.037 0.049 0.000 0.676 49 A CB 1.659 20.846 19.000 0.312 0.000 1.277 49 A HN 0.202 nan 8.150 nan 0.000 0.413 50 F N 1.145 121.300 119.950 0.342 0.000 2.565 50 F HA 0.855 5.267 4.527 -0.190 0.000 0.313 50 F C -1.240 174.499 175.800 -0.103 0.000 1.091 50 F CA -0.858 57.266 58.000 0.206 0.000 0.915 50 F CB 1.447 40.653 39.000 0.344 0.000 1.208 50 F HN 0.694 nan 8.300 nan 0.000 0.453 51 I N 4.878 124.635 120.570 -1.355 0.000 2.607 51 I HA 0.404 4.439 4.170 -0.225 0.000 0.290 51 I C -0.613 174.633 176.117 -1.452 0.000 1.129 51 I CA -0.459 60.177 61.300 -1.106 0.000 1.042 51 I CB 2.092 39.832 38.000 -0.433 0.000 1.242 51 I HN 0.839 nan 8.210 nan 0.000 0.421 52 S N 5.217 120.272 115.700 -1.076 0.000 2.606 52 S HA 0.087 4.422 4.470 -0.225 0.000 0.257 52 S C 1.271 175.723 174.600 -0.247 0.000 1.327 52 S CA -0.014 57.816 58.200 -0.616 0.000 0.984 52 S CB 0.602 63.662 63.200 -0.234 0.000 0.941 52 S HN 0.810 nan 8.310 nan 0.000 0.576 53 N N 1.080 119.807 118.700 0.044 0.000 2.104 53 N HA -0.116 4.489 4.740 -0.225 0.000 0.190 53 N C 1.396 176.835 175.510 -0.117 0.000 1.024 53 N CA 1.784 54.794 53.050 -0.067 0.000 0.853 53 N CB -1.216 37.245 38.487 -0.043 0.000 1.008 53 N HN 0.792 nan 8.380 nan 0.000 0.424 54 G N -1.687 107.073 108.800 -0.066 0.000 3.088 54 G HA2 0.393 4.218 3.960 -0.225 0.000 0.217 54 G HA3 0.393 4.218 3.960 -0.225 0.000 0.217 54 G C 0.935 175.804 174.900 -0.052 0.000 1.159 54 G CA 0.221 45.291 45.100 -0.050 0.000 0.760 54 G HN 0.717 nan 8.290 nan 0.000 0.550 55 G N -0.746 107.998 108.800 -0.095 0.000 2.159 55 G HA2 -0.191 3.633 3.960 -0.225 0.000 0.256 55 G HA3 -0.191 3.633 3.960 -0.225 0.000 0.256 55 G C 1.333 176.188 174.900 -0.075 0.000 0.977 55 G CA 0.592 45.639 45.100 -0.088 0.000 0.652 55 G HN 0.990 nan 8.290 nan 0.000 0.531 56 G N -0.418 108.342 108.800 -0.067 0.000 2.408 56 G HA2 0.291 4.116 3.960 -0.225 0.000 0.217 56 G HA3 0.291 4.116 3.960 -0.225 0.000 0.217 56 G C 0.747 175.608 174.900 -0.065 0.000 1.150 56 G CA 1.633 46.705 45.100 -0.046 0.000 0.776 56 G HN 1.057 nan 8.290 nan 0.000 0.542 57 S N -0.856 114.784 115.700 -0.099 0.000 2.542 57 S HA 0.648 4.983 4.470 -0.225 0.000 0.293 57 S C -0.370 174.118 174.600 -0.186 0.000 1.089 57 S CA -0.526 57.594 58.200 -0.133 0.000 0.961 57 S CB 2.160 65.334 63.200 -0.045 0.000 1.062 57 S HN 0.528 nan 8.310 nan 0.000 0.483 58 T N 0.060 114.442 114.554 -0.287 0.000 2.903 58 T HA 0.795 5.010 4.350 -0.225 0.000 0.299 58 T C -1.702 172.743 174.700 -0.425 0.000 1.093 58 T CA -0.600 61.353 62.100 -0.246 0.000 1.002 58 T CB 0.969 69.732 68.868 -0.175 0.000 1.127 58 T HN 0.450 nan 8.240 nan 0.000 0.488 59 Y N -0.166 120.131 120.300 -0.005 0.000 2.534 59 Y HA 0.689 5.135 4.550 -0.173 0.000 0.345 59 Y C -1.192 174.619 175.900 -0.150 0.000 1.031 59 Y CA -1.169 56.996 58.100 0.108 0.000 1.022 59 Y CB 2.170 40.827 38.460 0.329 0.000 1.292 59 Y HN 0.805 nan 8.280 nan 0.000 0.459 60 Y N 1.453 122.016 120.300 0.438 0.000 2.571 60 Y HA 0.589 5.005 4.550 -0.224 0.000 0.341 60 Y C -2.574 173.370 175.900 0.072 0.000 1.076 60 Y CA -2.424 55.707 58.100 0.051 0.000 1.029 60 Y CB 1.856 40.337 38.460 0.035 0.000 1.308 60 Y HN 0.299 nan 8.280 nan 0.000 0.461 61 P HA 0.152 nan 4.420 nan 0.000 0.278 61 P C -0.376 176.986 177.300 0.104 0.000 1.258 61 P CA -0.202 62.994 63.100 0.159 0.000 0.811 61 P CB 1.509 33.262 31.700 0.088 0.000 1.063 62 D N -0.094 120.367 120.400 0.102 0.000 2.221 62 D HA -0.133 4.372 4.640 -0.225 0.000 0.204 62 D C 1.866 178.153 176.300 -0.022 0.000 0.982 62 D CA 1.929 55.957 54.000 0.047 0.000 0.857 62 D CB -0.777 40.055 40.800 0.054 0.000 0.934 62 D HN 0.521 nan 8.370 nan 0.000 0.475 63 T N -1.804 112.728 114.554 -0.036 0.000 2.849 63 T HA -0.136 4.079 4.350 -0.225 0.000 0.270 63 T C 1.762 176.327 174.700 -0.224 0.000 1.066 63 T CA 1.545 63.587 62.100 -0.096 0.000 1.130 63 T CB -0.253 68.572 68.868 -0.071 0.000 0.864 63 T HN 0.174 nan 8.240 nan 0.000 0.481 64 V N -3.213 116.532 119.914 -0.281 0.000 3.382 64 V HA 0.498 4.483 4.120 -0.225 0.000 0.296 64 V C 1.963 177.813 176.094 -0.407 0.000 1.529 64 V CA -0.067 61.901 62.300 -0.553 0.000 1.048 64 V CB -0.086 31.180 31.823 -0.927 0.000 0.878 64 V HN 0.249 nan 8.190 nan 0.000 0.442 65 K N 2.442 122.706 120.400 -0.226 0.000 2.049 65 K HA -0.170 4.015 4.320 -0.225 0.000 0.219 65 K C 1.790 178.204 176.600 -0.309 0.000 1.056 65 K CA 2.769 58.914 56.287 -0.236 0.000 0.946 65 K CB -0.863 31.616 32.500 -0.035 0.000 0.723 65 K HN 0.623 nan 8.250 nan 0.000 0.453 66 G N -0.960 107.728 108.800 -0.188 0.000 3.088 66 G HA2 -0.025 3.800 3.960 -0.225 0.000 0.212 66 G HA3 -0.025 3.800 3.960 -0.225 0.000 0.212 66 G C 0.918 175.741 174.900 -0.128 0.000 1.173 66 G CA -0.132 44.882 45.100 -0.143 0.000 0.779 66 G HN 0.274 nan 8.290 nan 0.000 0.540 67 R N -1.369 119.036 120.500 -0.158 0.000 2.310 67 R HA 0.271 4.476 4.340 -0.225 0.000 0.199 67 R C -0.299 176.116 176.300 0.191 0.000 0.891 67 R CA -0.140 55.943 56.100 -0.028 0.000 1.060 67 R CB 0.459 30.716 30.300 -0.072 0.000 1.188 67 R HN 0.187 nan 8.270 nan 0.000 0.607 68 F N 1.207 121.015 119.950 -0.237 0.000 2.425 68 F HA 0.433 4.824 4.527 -0.226 0.000 0.331 68 F C 0.213 175.845 175.800 -0.279 0.000 1.085 68 F CA -1.077 56.798 58.000 -0.207 0.000 1.028 68 F CB 1.910 40.839 39.000 -0.119 0.000 1.177 68 F HN -0.284 nan 8.300 nan 0.000 0.487 69 T N 4.223 118.825 114.554 0.081 0.000 2.881 69 T HA 0.450 4.664 4.350 -0.225 0.000 0.291 69 T C -0.563 174.286 174.700 0.248 0.000 0.990 69 T CA -0.392 61.800 62.100 0.154 0.000 0.976 69 T CB 1.489 70.394 68.868 0.063 0.000 0.970 69 T HN 0.493 nan 8.240 nan 0.000 0.438 70 I N 3.720 124.548 120.570 0.431 0.000 2.385 70 I HA 0.677 4.712 4.170 -0.225 0.000 0.294 70 I C -0.009 176.257 176.117 0.249 0.000 0.988 70 I CA 0.086 61.588 61.300 0.338 0.000 1.265 70 I CB 0.721 38.926 38.000 0.340 0.000 1.388 70 I HN 0.813 nan 8.210 nan 0.000 0.480 71 S N 7.106 122.976 115.700 0.282 0.000 2.671 71 S HA 0.775 5.110 4.470 -0.225 0.000 0.277 71 S C -1.012 173.791 174.600 0.339 0.000 1.165 71 S CA -1.030 57.317 58.200 0.244 0.000 0.822 71 S CB 2.176 65.499 63.200 0.207 0.000 1.150 71 S HN 0.885 nan 8.310 nan 0.000 0.479 72 R N -0.033 120.644 120.500 0.296 0.000 2.680 72 R HA 0.642 4.847 4.340 -0.225 0.000 0.269 72 R C -2.372 174.123 176.300 0.324 0.000 1.026 72 R CA -0.686 55.615 56.100 0.335 0.000 0.889 72 R CB 1.495 31.935 30.300 0.234 0.000 1.241 72 R HN 0.599 nan 8.270 nan 0.000 0.463 73 D N 1.501 122.117 120.400 0.361 0.000 2.446 73 D HA 0.211 4.716 4.640 -0.225 0.000 0.251 73 D C -0.328 176.116 176.300 0.240 0.000 1.137 73 D CA -0.520 53.640 54.000 0.266 0.000 0.890 73 D CB 1.179 42.154 40.800 0.291 0.000 1.071 73 D HN 0.527 nan 8.370 nan 0.000 0.528 74 N N 2.185 121.031 118.700 0.244 0.000 2.289 74 N HA -0.113 4.491 4.740 -0.225 0.000 0.184 74 N C 1.595 177.198 175.510 0.156 0.000 1.016 74 N CA 1.001 54.227 53.050 0.294 0.000 0.872 74 N CB 0.036 38.636 38.487 0.188 0.000 0.973 74 N HN 0.544 nan 8.380 nan 0.000 0.433 75 A N 0.837 123.712 122.820 0.092 0.000 2.015 75 A HA -0.066 4.119 4.320 -0.225 0.000 0.219 75 A C 1.897 179.483 177.584 0.004 0.000 1.163 75 A CA 1.193 53.256 52.037 0.042 0.000 0.646 75 A CB -0.105 18.917 19.000 0.037 0.000 0.806 75 A HN 0.222 nan 8.150 nan 0.000 0.448 76 K N -0.596 119.803 120.400 -0.001 0.000 2.374 76 K HA 0.091 4.276 4.320 -0.225 0.000 0.196 76 K C -0.329 176.147 176.600 -0.206 0.000 1.023 76 K CA 0.029 56.280 56.287 -0.060 0.000 1.103 76 K CB 0.226 32.728 32.500 0.003 0.000 0.848 76 K HN 0.386 nan 8.250 nan 0.000 0.528 77 N N 1.867 120.389 118.700 -0.296 0.000 2.727 77 N HA -0.131 4.474 4.740 -0.225 0.000 0.249 77 N C -1.135 173.734 175.510 -1.068 0.000 1.048 77 N CA 1.230 53.786 53.050 -0.822 0.000 0.714 77 N CB -1.228 36.905 38.487 -0.590 0.000 0.959 77 N HN 0.150 nan 8.380 nan 0.000 0.544 78 T N 0.593 114.706 114.554 -0.734 0.000 2.886 78 T HA 0.592 4.807 4.350 -0.225 0.000 0.292 78 T C -0.116 174.319 174.700 -0.441 0.000 1.012 78 T CA -0.616 61.119 62.100 -0.609 0.000 0.982 78 T CB 2.577 71.148 68.868 -0.495 0.000 1.018 78 T HN 0.186 nan 8.240 nan 0.000 0.451 79 L N 3.154 124.155 121.223 -0.369 0.000 2.334 79 L HA 0.767 4.972 4.340 -0.225 0.000 0.273 79 L C -1.776 174.984 176.870 -0.184 0.000 1.013 79 L CA -0.456 54.345 54.840 -0.065 0.000 0.816 79 L CB 0.895 42.996 42.059 0.071 0.000 1.278 79 L HN 0.644 nan 8.230 nan 0.000 0.431 80 Y N 4.014 124.564 120.300 0.417 0.000 2.576 80 Y HA 0.717 5.131 4.550 -0.226 0.000 0.346 80 Y C -1.055 175.012 175.900 0.279 0.000 1.018 80 Y CA -0.934 57.367 58.100 0.334 0.000 1.050 80 Y CB 1.941 40.482 38.460 0.135 0.000 1.280 80 Y HN 0.490 nan 8.280 nan 0.000 0.474 81 L N 2.512 123.740 121.223 0.009 0.000 2.457 81 L HA 0.470 4.675 4.340 -0.225 0.000 0.266 81 L C -1.166 175.472 176.870 -0.387 0.000 0.979 81 L CA -0.604 53.984 54.840 -0.420 0.000 0.857 81 L CB 1.482 42.725 42.059 -1.360 0.000 1.213 81 L HN 0.665 nan 8.230 nan 0.000 0.418 82 Q N 4.917 124.580 119.800 -0.229 0.000 2.294 82 Q HA 0.569 4.774 4.340 -0.225 0.000 0.257 82 Q C -1.346 174.442 176.000 -0.354 0.000 0.955 82 Q CA 0.441 56.105 55.803 -0.232 0.000 0.936 82 Q CB 1.048 29.717 28.738 -0.115 0.000 1.188 82 Q HN 0.674 nan 8.270 nan 0.000 0.420 83 M N 3.009 122.339 119.600 -0.449 0.000 2.043 83 M HA 0.419 4.764 4.480 -0.225 0.000 0.322 83 M C -0.820 175.372 176.300 -0.180 0.000 0.962 83 M CA -0.319 54.648 55.300 -0.556 0.000 0.927 83 M CB 1.782 33.846 32.600 -0.893 0.000 1.466 83 M HN 0.523 nan 8.290 nan 0.000 0.412 84 S N 1.242 116.945 115.700 0.005 0.000 2.648 84 S HA 0.613 4.948 4.470 -0.225 0.000 0.305 84 S C -0.020 174.621 174.600 0.067 0.000 1.094 84 S CA -0.927 57.282 58.200 0.014 0.000 0.983 84 S CB 1.578 64.776 63.200 -0.004 0.000 1.101 84 S HN 0.786 nan 8.310 nan 0.000 0.514 85 R N 0.474 120.990 120.500 0.027 0.000 3.251 85 R HA -0.163 4.042 4.340 -0.225 0.000 0.249 85 R C -0.805 175.525 176.300 0.050 0.000 0.949 85 R CA 0.046 56.161 56.100 0.025 0.000 0.645 85 R CB -1.868 28.438 30.300 0.011 0.000 1.065 85 R HN 0.442 nan 8.270 nan 0.000 0.452 86 L N 0.782 122.038 121.223 0.056 0.000 2.514 86 L HA 0.019 4.223 4.340 -0.225 0.000 0.280 86 L C 0.927 177.831 176.870 0.057 0.000 1.223 86 L CA 0.854 55.743 54.840 0.082 0.000 0.864 86 L CB 0.306 42.390 42.059 0.043 0.000 1.118 86 L HN 0.185 nan 8.230 nan 0.000 0.494 87 K N 1.064 121.507 120.400 0.072 0.000 2.267 87 K HA 0.312 4.497 4.320 -0.225 0.000 0.246 87 K C 0.695 177.329 176.600 0.057 0.000 0.954 87 K CA -0.725 55.589 56.287 0.045 0.000 0.824 87 K CB 1.960 34.475 32.500 0.024 0.000 1.167 87 K HN 0.436 nan 8.250 nan 0.000 0.431 88 S N 1.325 117.050 115.700 0.041 0.000 2.387 88 S HA -0.167 4.168 4.470 -0.225 0.000 0.230 88 S C 1.142 175.776 174.600 0.057 0.000 1.035 88 S CA 1.580 59.806 58.200 0.044 0.000 1.014 88 S CB -0.156 63.063 63.200 0.030 0.000 0.836 88 S HN 0.541 nan 8.310 nan 0.000 0.466 89 E N 1.099 121.330 120.200 0.052 0.000 2.409 89 E HA -0.068 4.147 4.350 -0.225 0.000 0.198 89 E C 1.016 177.673 176.600 0.096 0.000 1.024 89 E CA 0.610 57.044 56.400 0.056 0.000 0.861 89 E CB -0.115 29.605 29.700 0.032 0.000 0.788 89 E HN 0.385 nan 8.360 nan 0.000 0.521 90 D N -0.020 120.466 120.400 0.142 0.000 2.355 90 D HA -0.027 4.478 4.640 -0.225 0.000 0.218 90 D C -0.065 176.411 176.300 0.293 0.000 1.004 90 D CA 0.438 54.602 54.000 0.273 0.000 0.880 90 D CB -0.042 40.967 40.800 0.347 0.000 0.911 90 D HN 0.020 nan 8.370 nan 0.000 0.528 91 T N 1.519 116.178 114.554 0.175 0.000 2.829 91 T HA 0.414 4.629 4.350 -0.225 0.000 0.293 91 T C 0.245 175.031 174.700 0.144 0.000 0.970 91 T CA 0.118 62.310 62.100 0.154 0.000 1.168 91 T CB 0.621 69.542 68.868 0.089 0.000 0.911 91 T HN 0.167 nan 8.240 nan 0.000 0.535 92 A N 3.958 126.889 122.820 0.184 0.000 2.490 92 A HA 0.636 4.821 4.320 -0.225 0.000 0.292 92 A C -1.217 176.403 177.584 0.061 0.000 1.047 92 A CA -1.014 51.048 52.037 0.042 0.000 0.632 92 A CB 0.860 19.764 19.000 -0.159 0.000 1.323 92 A HN 0.672 nan 8.150 nan 0.000 0.448 93 M N 1.045 120.612 119.600 -0.054 0.000 2.144 93 M HA 0.662 5.007 4.480 -0.225 0.000 0.356 93 M C -1.866 174.300 176.300 -0.224 0.000 1.217 93 M CA -0.018 55.226 55.300 -0.093 0.000 1.087 93 M CB -0.121 32.386 32.600 -0.154 0.000 1.609 93 M HN 0.463 nan 8.290 nan 0.000 0.467 94 Y N 5.071 125.301 120.300 -0.118 0.000 2.328 94 Y HA 0.485 4.900 4.550 -0.225 0.000 0.337 94 Y C -1.248 174.714 175.900 0.104 0.000 1.008 94 Y CA -0.067 58.076 58.100 0.073 0.000 1.129 94 Y CB 0.854 39.353 38.460 0.065 0.000 1.185 94 Y HN 0.577 nan 8.280 nan 0.000 0.476 95 Y N 1.718 122.315 120.300 0.495 0.000 2.429 95 Y HA 0.530 4.944 4.550 -0.227 0.000 0.342 95 Y C 0.063 176.061 175.900 0.164 0.000 1.004 95 Y CA -1.273 57.047 58.100 0.366 0.000 1.075 95 Y CB 1.288 39.975 38.460 0.379 0.000 1.214 95 Y HN 0.646 nan 8.280 nan 0.000 0.455 96 c N 0.863 119.467 118.600 0.006 0.000 2.364 96 c HA 1.006 5.441 4.570 -0.225 0.000 0.356 96 c C 0.146 174.130 174.090 -0.176 0.000 1.201 96 c CA -0.785 55.251 56.329 -0.490 0.000 2.227 96 c CB 0.180 42.215 42.510 -0.792 0.000 2.387 96 c HN 0.975 nan 8.230 nan 0.000 0.546 97 A N 2.109 124.829 122.820 -0.167 0.000 2.587 97 A HA 0.922 5.106 4.320 -0.225 0.000 0.293 97 A C -0.898 176.763 177.584 0.128 0.000 1.087 97 A CA -0.662 51.302 52.037 -0.122 0.000 0.692 97 A CB 1.522 20.230 19.000 -0.488 0.000 1.291 97 A HN 1.002 nan 8.150 nan 0.000 0.407 98 R N 0.225 120.794 120.500 0.115 0.000 2.744 98 R HA 0.616 4.821 4.340 -0.225 0.000 0.279 98 R C 0.004 176.412 176.300 0.179 0.000 0.977 98 R CA -0.087 56.092 56.100 0.132 0.000 0.906 98 R CB 2.166 32.339 30.300 -0.211 0.000 1.197 98 R HN 1.093 nan 8.270 nan 0.000 0.463 99 G N 1.204 110.148 108.800 0.241 0.000 2.557 99 G HA2 0.526 4.351 3.960 -0.225 0.000 0.302 99 G HA3 0.526 4.351 3.960 -0.225 0.000 0.302 99 G C -1.169 173.829 174.900 0.165 0.000 1.311 99 G CA -0.544 44.665 45.100 0.181 0.000 1.030 99 G HN 0.508 nan 8.290 nan 0.000 0.509 100 R N -1.098 119.470 120.500 0.113 0.000 2.515 100 R HA 0.500 4.705 4.340 -0.225 0.000 0.278 100 R C 0.619 176.939 176.300 0.033 0.000 1.107 100 R CA 0.569 56.733 56.100 0.107 0.000 0.945 100 R CB 1.134 31.480 30.300 0.076 0.000 1.219 100 R HN 1.516 nan 8.270 nan 0.000 0.434 101 G N 2.820 111.599 108.800 -0.034 0.000 2.602 101 G HA2 -0.404 3.421 3.960 -0.225 0.000 0.310 101 G HA3 -0.404 3.421 3.960 -0.225 0.000 0.310 101 G C 0.107 174.856 174.900 -0.251 0.000 1.183 101 G CA 0.891 45.885 45.100 -0.176 0.000 0.979 101 G HN 0.664 nan 8.290 nan 0.000 0.545 102 Y N 0.309 120.627 120.300 0.030 0.000 2.467 102 Y HA 0.485 4.898 4.550 -0.229 0.000 0.250 102 Y C 1.341 177.297 175.900 0.094 0.000 1.155 102 Y CA -0.005 58.126 58.100 0.052 0.000 1.249 102 Y CB 0.900 39.379 38.460 0.031 0.000 1.146 102 Y HN 0.279 nan 8.280 nan 0.000 0.524 103 V N 0.505 120.522 119.914 0.172 0.000 2.488 103 V HA -0.080 3.905 4.120 -0.225 0.000 0.277 103 V C 0.347 176.495 176.094 0.090 0.000 1.046 103 V CA -0.589 61.768 62.300 0.094 0.000 0.986 103 V CB 0.638 32.477 31.823 0.027 0.000 0.989 103 V HN 0.415 nan 8.190 nan 0.000 0.475 104 W N 3.450 124.461 121.300 -0.481 0.000 2.378 104 W HA 0.057 4.596 4.660 -0.203 0.000 0.313 104 W C 1.115 177.146 176.519 -0.814 0.000 1.197 104 W CA 0.422 57.227 57.345 -0.899 0.000 1.304 104 W CB -0.437 27.918 29.460 -1.841 0.000 1.148 104 W HN 0.499 nan 8.180 nan 0.000 0.494 105 F N -0.326 119.577 119.950 -0.078 0.000 2.344 105 F HA 0.530 4.911 4.527 -0.244 0.000 0.344 105 F C 1.105 176.895 175.800 -0.017 0.000 1.140 105 F CA -0.385 57.475 58.000 -0.233 0.000 1.256 105 F CB -0.154 38.614 39.000 -0.386 0.000 1.573 105 F HN -0.159 nan 8.300 nan 0.000 0.547 106 A N 0.972 123.823 122.820 0.052 0.000 1.943 106 A HA 0.125 4.310 4.320 -0.225 0.000 0.213 106 A C -0.132 177.293 177.584 -0.264 0.000 1.181 106 A CA 0.847 52.812 52.037 -0.121 0.000 0.653 106 A CB -0.058 18.781 19.000 -0.269 0.000 0.833 106 A HN 0.499 nan 8.150 nan 0.000 0.451 107 Y N -2.125 118.233 120.300 0.098 0.000 2.376 107 Y HA 0.515 4.930 4.550 -0.226 0.000 0.340 107 Y C -0.945 175.024 175.900 0.116 0.000 0.965 107 Y CA -1.017 57.159 58.100 0.126 0.000 1.078 107 Y CB 1.192 39.620 38.460 -0.053 0.000 1.193 107 Y HN 0.292 nan 8.280 nan 0.000 0.452 108 W N 0.933 122.315 121.300 0.137 0.000 2.761 108 W HA 0.714 5.238 4.660 -0.226 0.000 0.340 108 W C 0.356 176.954 176.519 0.132 0.000 1.072 108 W CA -1.259 56.136 57.345 0.083 0.000 1.215 108 W CB 1.404 30.819 29.460 -0.076 0.000 1.420 108 W HN 0.688 nan 8.180 nan 0.000 0.519 109 G N 0.552 109.602 108.800 0.418 0.000 2.535 109 G HA2 0.191 4.016 3.960 -0.225 0.000 0.282 109 G HA3 0.191 4.016 3.960 -0.225 0.000 0.282 109 G C 0.310 175.476 174.900 0.445 0.000 1.350 109 G CA -0.266 45.040 45.100 0.343 0.000 1.039 109 G HN 0.411 nan 8.290 nan 0.000 0.509 110 Q N -0.544 119.449 119.800 0.322 0.000 2.398 110 Q HA 0.214 4.419 4.340 -0.225 0.000 0.204 110 Q C 1.246 177.406 176.000 0.267 0.000 0.932 110 Q CA 0.834 56.817 55.803 0.301 0.000 0.916 110 Q CB 0.252 29.093 28.738 0.173 0.000 1.024 110 Q HN 1.153 nan 8.270 nan 0.000 0.504 111 G N 0.619 109.511 108.800 0.155 0.000 2.692 111 G HA2 -0.162 3.663 3.960 -0.225 0.000 0.686 111 G HA3 -0.162 3.663 3.960 -0.225 0.000 0.686 111 G C -0.777 174.094 174.900 -0.047 0.000 1.243 111 G CA -0.106 44.880 45.100 -0.191 0.000 0.782 111 G HN 0.119 nan 8.290 nan 0.000 0.625 112 T N 0.426 114.971 114.554 -0.016 0.000 2.921 112 T HA 0.703 4.918 4.350 -0.225 0.000 0.297 112 T C 0.196 174.930 174.700 0.056 0.000 1.013 112 T CA 0.417 62.539 62.100 0.037 0.000 0.990 112 T CB 1.294 70.205 68.868 0.071 0.000 1.023 112 T HN 1.017 nan 8.240 nan 0.000 0.447 113 T N 3.863 118.441 114.554 0.040 0.000 2.806 113 T HA 0.512 4.727 4.350 -0.225 0.000 0.290 113 T C -0.235 174.503 174.700 0.062 0.000 0.966 113 T CA -0.428 61.715 62.100 0.070 0.000 1.060 113 T CB 0.940 69.833 68.868 0.041 0.000 0.927 113 T HN 0.454 nan 8.240 nan 0.000 0.485 114 V N 4.231 124.217 119.914 0.119 0.000 2.384 114 V HA 0.396 4.381 4.120 -0.225 0.000 0.287 114 V C 0.242 176.380 176.094 0.073 0.000 1.020 114 V CA -0.664 61.654 62.300 0.030 0.000 0.850 114 V CB 1.684 33.449 31.823 -0.097 0.000 0.987 114 V HN 0.969 nan 8.190 nan 0.000 0.436 115 T N 4.798 119.371 114.554 0.032 0.000 2.788 115 T HA 0.461 4.676 4.350 -0.225 0.000 0.296 115 T C -0.299 174.416 174.700 0.025 0.000 1.009 115 T CA -0.326 61.796 62.100 0.037 0.000 0.949 115 T CB 1.239 70.122 68.868 0.026 0.000 0.946 115 T HN 0.319 nan 8.240 nan 0.000 0.453 116 V N 3.365 123.302 119.914 0.038 0.000 2.350 116 V HA 0.696 4.681 4.120 -0.225 0.000 0.276 116 V C 0.174 176.283 176.094 0.026 0.000 1.028 116 V CA -0.470 61.847 62.300 0.029 0.000 0.860 116 V CB 1.234 33.084 31.823 0.044 0.000 0.990 116 V HN 0.865 nan 8.190 nan 0.000 0.453 117 S N 3.192 118.902 115.700 0.016 0.000 2.540 117 S HA 0.587 4.922 4.470 -0.225 0.000 0.275 117 S C -0.204 174.402 174.600 0.009 0.000 1.123 117 S CA -0.313 57.896 58.200 0.014 0.000 0.907 117 S CB 2.092 65.300 63.200 0.013 0.000 1.081 117 S HN 0.858 nan 8.310 nan 0.000 0.476 118 S N 0.000 115.706 115.700 0.009 0.000 2.498 118 S HA 0.000 4.335 4.470 -0.225 0.000 0.327 118 S CA 0.000 58.204 58.200 0.006 0.000 1.107 118 S CB 0.000 63.204 63.200 0.007 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517