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 1oay_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGAEL VKPGASVKLS cKASGYTFTS YWMHWVKQRP GRGLEWIGRI DATA SEQUENCE DPNGGGTKYN LKFKSKATLT VDKPSSTAYM QLSSLTSEDS AVYYcARMWY DATA SEQUENCE YGTYYFDYWG QGTTLTVSSA A 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.893 176.094 -0.335 0.000 1.182 2 V CA 0.000 62.007 62.300 -0.488 0.000 1.235 2 V CB 0.000 31.019 31.823 -1.339 0.000 1.184 3 Q N 4.535 124.269 119.800 -0.109 0.000 2.305 3 Q HA 0.700 5.040 4.340 0.000 0.000 0.271 3 Q C -1.435 174.592 176.000 0.045 0.000 1.046 3 Q CA -0.698 55.099 55.803 -0.011 0.000 0.798 3 Q CB 3.333 32.077 28.738 0.010 0.000 1.286 3 Q HN 0.677 nan 8.270 nan 0.000 0.435 4 L N 2.566 123.830 121.223 0.069 0.000 2.356 4 L HA 0.315 4.655 4.340 0.000 0.000 0.264 4 L C -0.378 176.525 176.870 0.056 0.000 1.029 4 L CA -0.519 54.363 54.840 0.069 0.000 0.897 4 L CB 1.087 43.192 42.059 0.076 0.000 1.256 4 L HN 0.407 nan 8.230 nan 0.000 0.444 5 Q N 3.531 123.352 119.800 0.035 0.000 2.406 5 Q HA 0.278 4.618 4.340 0.000 0.000 0.242 5 Q C -0.382 175.632 176.000 0.024 0.000 1.036 5 Q CA -0.018 55.804 55.803 0.032 0.000 0.904 5 Q CB 1.590 30.341 28.738 0.022 0.000 1.244 5 Q HN 0.577 nan 8.270 nan 0.000 0.478 6 Q N 0.420 120.243 119.800 0.039 0.000 2.316 6 Q HA 0.285 4.625 4.340 0.000 0.000 0.215 6 Q C 0.415 176.446 176.000 0.051 0.000 1.020 6 Q CA -0.408 55.425 55.803 0.049 0.000 0.970 6 Q CB 0.776 29.552 28.738 0.063 0.000 1.187 6 Q HN 0.635 nan 8.270 nan 0.000 0.546 7 S N -0.611 115.129 115.700 0.067 0.000 2.608 7 S HA 0.419 4.889 4.470 0.000 0.000 0.261 7 S C 0.451 175.083 174.600 0.052 0.000 1.314 7 S CA -0.533 57.703 58.200 0.060 0.000 0.992 7 S CB 0.659 63.903 63.200 0.074 0.000 0.935 7 S HN 0.686 nan 8.310 nan 0.000 0.564 8 G N -0.276 108.551 108.800 0.044 0.000 2.621 8 G HA2 0.523 4.483 3.960 0.000 0.000 0.271 8 G HA3 0.523 4.483 3.960 0.000 0.000 0.271 8 G C 0.173 175.097 174.900 0.039 0.000 1.236 8 G CA -0.577 44.545 45.100 0.037 0.000 0.958 8 G HN 1.254 nan 8.290 nan 0.000 0.512 9 A N -0.138 122.702 122.820 0.033 0.000 2.498 9 A HA 0.448 4.768 4.320 0.000 0.000 0.239 9 A C 0.330 177.936 177.584 0.036 0.000 1.068 9 A CA 0.216 52.274 52.037 0.034 0.000 0.766 9 A CB 0.183 19.200 19.000 0.028 0.000 1.003 9 A HN 0.518 nan 8.150 nan 0.000 0.497 10 E N 1.134 121.359 120.200 0.042 0.000 2.212 10 E HA 0.508 4.858 4.350 0.000 0.000 0.268 10 E C -1.290 175.332 176.600 0.036 0.000 0.902 10 E CA -0.491 55.932 56.400 0.039 0.000 0.779 10 E CB 2.152 31.878 29.700 0.043 0.000 1.172 10 E HN 0.582 nan 8.360 nan 0.000 0.409 11 L N 2.714 123.953 121.223 0.028 0.000 2.372 11 L HA 0.436 4.776 4.340 0.000 0.000 0.274 11 L C -0.942 175.940 176.870 0.020 0.000 0.988 11 L CA -0.905 53.949 54.840 0.025 0.000 0.833 11 L CB 1.476 43.548 42.059 0.020 0.000 1.236 11 L HN 0.311 nan 8.230 nan 0.000 0.410 12 V N 0.838 120.765 119.914 0.022 0.000 2.888 12 V HA 0.542 4.662 4.120 0.000 0.000 0.309 12 V C -0.540 175.563 176.094 0.015 0.000 1.114 12 V CA -1.177 61.132 62.300 0.015 0.000 0.940 12 V CB 1.900 33.730 31.823 0.012 0.000 1.021 12 V HN 0.595 nan 8.190 nan 0.000 0.426 13 K N 2.599 123.005 120.400 0.009 0.000 2.168 13 K HA 0.500 4.820 4.320 0.000 0.000 0.258 13 K C -2.622 173.983 176.600 0.008 0.000 1.010 13 K CA -1.521 54.771 56.287 0.009 0.000 0.929 13 K CB 0.468 32.971 32.500 0.004 0.000 0.998 13 K HN 0.531 nan 8.250 nan 0.000 0.479 14 P HA 0.021 nan 4.420 nan 0.000 0.271 14 P C 0.470 177.770 177.300 0.001 0.000 1.220 14 P CA 0.518 63.622 63.100 0.008 0.000 0.768 14 P CB 0.854 32.560 31.700 0.009 0.000 0.848 15 G N 1.744 110.542 108.800 -0.002 0.000 2.349 15 G HA2 -0.162 3.798 3.960 0.000 0.000 0.213 15 G HA3 -0.162 3.798 3.960 0.000 0.000 0.213 15 G C 0.493 175.385 174.900 -0.013 0.000 1.044 15 G CA 0.052 45.147 45.100 -0.009 0.000 0.633 15 G HN 0.830 nan 8.290 nan 0.000 0.506 16 A N 0.251 123.064 122.820 -0.011 0.000 2.280 16 A HA 0.821 5.142 4.320 0.000 0.000 0.268 16 A C 0.739 178.311 177.584 -0.021 0.000 1.111 16 A CA 1.182 53.209 52.037 -0.016 0.000 0.814 16 A CB 0.572 19.565 19.000 -0.011 0.000 1.093 16 A HN 1.157 nan 8.150 nan 0.000 0.498 17 S N -2.119 113.564 115.700 -0.029 0.000 2.739 17 S HA 0.712 5.182 4.470 0.000 0.000 0.306 17 S C -0.882 173.694 174.600 -0.039 0.000 1.115 17 S CA -0.459 57.717 58.200 -0.041 0.000 0.985 17 S CB 1.670 64.839 63.200 -0.052 0.000 1.133 17 S HN 1.318 nan 8.310 nan 0.000 0.541 18 V N 1.139 121.020 119.914 -0.055 0.000 2.969 18 V HA 0.542 4.662 4.120 0.000 0.000 0.304 18 V C -1.725 174.326 176.094 -0.072 0.000 1.192 18 V CA -0.628 61.642 62.300 -0.049 0.000 0.962 18 V CB 2.069 33.872 31.823 -0.033 0.000 1.045 18 V HN 0.787 nan 8.190 nan 0.000 0.428 19 K N 6.220 126.594 120.400 -0.044 0.000 2.394 19 K HA 0.626 4.946 4.320 0.000 0.000 0.260 19 K C -1.154 175.462 176.600 0.027 0.000 0.967 19 K CA -0.557 55.712 56.287 -0.031 0.000 0.855 19 K CB 1.235 33.718 32.500 -0.028 0.000 1.101 19 K HN 0.682 nan 8.250 nan 0.000 0.433 20 L N 1.813 123.037 121.223 0.001 0.000 2.387 20 L HA 0.478 4.819 4.340 0.000 0.000 0.266 20 L C 0.521 177.487 176.870 0.160 0.000 1.059 20 L CA -0.680 54.198 54.840 0.063 0.000 0.801 20 L CB 1.597 43.668 42.059 0.021 0.000 1.223 20 L HN 0.686 nan 8.230 nan 0.000 0.456 21 S N -0.886 114.913 115.700 0.166 0.000 2.704 21 S HA 0.633 5.103 4.470 0.000 0.000 0.296 21 S C -0.924 173.740 174.600 0.107 0.000 1.138 21 S CA -0.751 57.468 58.200 0.032 0.000 0.875 21 S CB 1.998 65.170 63.200 -0.046 0.000 1.151 21 S HN 0.754 nan 8.310 nan 0.000 0.500 22 c N 1.717 120.290 118.600 -0.045 0.000 3.280 22 c HA 0.472 5.042 4.570 0.000 0.000 0.334 22 c C -0.558 173.483 174.090 -0.081 0.000 0.977 22 c CA -0.499 55.816 56.329 -0.024 0.000 1.264 22 c CB -0.911 41.570 42.510 -0.048 0.000 1.688 22 c HN 1.042 nan 8.230 nan 0.000 0.592 23 K N 3.365 123.709 120.400 -0.094 0.000 2.237 23 K HA 0.516 4.836 4.320 0.000 0.000 0.283 23 K C 0.670 177.224 176.600 -0.076 0.000 1.080 23 K CA 0.235 56.448 56.287 -0.125 0.000 0.965 23 K CB 0.364 32.807 32.500 -0.096 0.000 1.098 23 K HN 0.806 nan 8.250 nan 0.000 0.434 24 A N 3.175 125.943 122.820 -0.087 0.000 2.351 24 A HA 0.438 4.758 4.320 0.000 0.000 0.257 24 A C -0.441 177.096 177.584 -0.078 0.000 1.087 24 A CA -0.161 51.892 52.037 0.026 0.000 0.798 24 A CB 0.473 19.597 19.000 0.207 0.000 1.033 24 A HN 0.822 nan 8.150 nan 0.000 0.488 25 S N -0.784 114.929 115.700 0.020 0.000 2.567 25 S HA 0.657 5.127 4.470 0.000 0.000 0.270 25 S C 0.253 174.906 174.600 0.089 0.000 1.152 25 S CA 0.149 58.334 58.200 -0.026 0.000 0.835 25 S CB 0.964 64.149 63.200 -0.026 0.000 1.115 25 S HN 2.615 nan 8.310 nan 0.000 0.459 26 G N 0.095 108.923 108.800 0.047 0.000 2.157 26 G HA2 -0.080 3.880 3.960 0.000 0.000 0.248 26 G HA3 -0.080 3.880 3.960 0.000 0.000 0.248 26 G C -0.289 174.730 174.900 0.198 0.000 0.979 26 G CA 1.084 46.239 45.100 0.092 0.000 0.650 26 G HN 2.199 nan 8.290 nan 0.000 0.529 27 Y N -2.441 117.859 120.300 -0.000 0.000 2.764 27 Y HA 0.714 5.264 4.550 0.000 0.000 0.331 27 Y C -0.027 175.956 175.900 0.139 0.000 1.280 27 Y CA -0.947 57.184 58.100 0.051 0.000 1.065 27 Y CB 0.188 38.640 38.460 -0.014 0.000 1.319 27 Y HN 0.176 nan 8.280 nan 0.000 0.453 28 T N 3.246 117.928 114.554 0.214 0.000 2.751 28 T HA 0.071 4.421 4.350 0.000 0.000 0.290 28 T C 0.412 175.178 174.700 0.110 0.000 0.919 28 T CA 0.036 62.230 62.100 0.157 0.000 1.136 28 T CB -0.104 68.914 68.868 0.251 0.000 0.875 28 T HN 0.599 nan 8.240 nan 0.000 0.532 29 F N 3.779 123.615 119.950 -0.190 0.000 2.186 29 F HA -0.103 4.424 4.527 0.000 0.000 0.299 29 F C 2.549 178.416 175.800 0.112 0.000 1.090 29 F CA 1.648 59.552 58.000 -0.160 0.000 1.307 29 F CB -0.565 38.349 39.000 -0.144 0.000 1.019 29 F HN 0.622 nan 8.300 nan 0.000 0.489 30 T N -3.474 111.129 114.554 0.081 0.000 3.118 30 T HA -0.001 4.349 4.350 0.000 0.000 0.260 30 T C 1.982 176.741 174.700 0.099 0.000 1.139 30 T CA 0.985 63.104 62.100 0.031 0.000 1.085 30 T CB -0.406 68.519 68.868 0.095 0.000 0.934 30 T HN 0.157 nan 8.240 nan 0.000 0.518 31 S N 0.087 115.891 115.700 0.172 0.000 2.425 31 S HA 0.226 4.696 4.470 0.000 0.000 0.225 31 S C -0.216 174.341 174.600 -0.073 0.000 1.024 31 S CA 0.143 58.388 58.200 0.075 0.000 0.951 31 S CB -0.171 63.109 63.200 0.134 0.000 0.796 31 S HN 0.633 nan 8.310 nan 0.000 0.498 32 Y N -0.417 120.000 120.300 0.196 0.000 2.487 32 Y HA 0.419 4.970 4.550 0.000 0.000 0.337 32 Y C 0.185 176.211 175.900 0.211 0.000 1.076 32 Y CA -1.772 56.450 58.100 0.204 0.000 1.115 32 Y CB 0.435 39.064 38.460 0.281 0.000 1.235 32 Y HN 0.092 nan 8.280 nan 0.000 0.468 33 W N 1.717 123.148 121.300 0.218 0.000 1.777 33 W HA 0.382 5.042 4.660 0.000 0.000 0.376 33 W C -0.262 176.281 176.519 0.040 0.000 1.628 33 W CA -1.039 56.288 57.345 -0.030 0.000 1.760 33 W CB 0.173 29.534 29.460 -0.165 0.000 1.367 33 W HN 0.314 nan 8.180 nan 0.000 0.722 34 M N 0.865 120.578 119.600 0.189 0.000 2.210 34 M HA 0.196 4.676 4.480 0.000 0.000 0.235 34 M C -1.278 175.015 176.300 -0.011 0.000 0.974 34 M CA -0.202 55.158 55.300 0.101 0.000 1.043 34 M CB 0.128 32.772 32.600 0.072 0.000 2.331 34 M HN 0.315 nan 8.290 nan 0.000 0.452 35 H N 1.398 120.474 119.070 0.009 0.000 2.581 35 H HA 0.637 5.193 4.556 0.000 0.000 0.369 35 H C -1.319 173.854 175.328 -0.260 0.000 1.351 35 H CA 0.904 56.989 56.048 0.062 0.000 1.434 35 H CB 0.683 30.650 29.762 0.342 0.000 1.558 35 H HN 0.673 nan 8.280 nan 0.000 0.608 36 W N -0.248 121.072 121.300 0.033 0.000 3.097 36 W HA 0.541 5.201 4.660 0.000 0.000 0.335 36 W C -1.429 175.066 176.519 -0.040 0.000 1.114 36 W CA -0.504 56.818 57.345 -0.039 0.000 1.231 36 W CB 1.399 30.792 29.460 -0.111 0.000 1.388 36 W HN 0.260 nan 8.180 nan 0.000 0.485 37 V N 2.137 122.225 119.914 0.290 0.000 3.001 37 V HA 0.569 4.689 4.120 0.000 0.000 0.314 37 V C -0.742 175.542 176.094 0.316 0.000 1.099 37 V CA -1.647 60.814 62.300 0.268 0.000 0.989 37 V CB 2.153 34.151 31.823 0.291 0.000 1.040 37 V HN 0.390 nan 8.190 nan 0.000 0.434 38 K N 2.278 122.779 120.400 0.168 0.000 2.483 38 K HA 0.434 4.754 4.320 0.000 0.000 0.256 38 K C -0.850 175.781 176.600 0.051 0.000 0.961 38 K CA -0.423 55.871 56.287 0.012 0.000 0.873 38 K CB 1.337 33.817 32.500 -0.032 0.000 1.107 38 K HN 0.795 nan 8.250 nan 0.000 0.432 39 Q N 5.376 125.213 119.800 0.062 0.000 2.431 39 Q HA 0.229 4.569 4.340 0.000 0.000 0.249 39 Q C -0.912 175.102 176.000 0.023 0.000 1.025 39 Q CA -0.597 55.265 55.803 0.098 0.000 0.835 39 Q CB 0.811 29.686 28.738 0.229 0.000 1.207 39 Q HN 0.487 nan 8.270 nan 0.000 0.490 40 R N 3.272 123.785 120.500 0.021 0.000 2.573 40 R HA 0.454 4.794 4.340 0.000 0.000 0.272 40 R C -2.364 173.952 176.300 0.028 0.000 1.009 40 R CA -1.958 54.152 56.100 0.015 0.000 1.059 40 R CB 0.793 31.112 30.300 0.031 0.000 1.112 40 R HN 0.489 nan 8.270 nan 0.000 0.517 41 P HA 0.016 nan 4.420 nan 0.000 0.264 41 P C 0.367 177.681 177.300 0.024 0.000 1.193 41 P CA 0.673 63.786 63.100 0.022 0.000 0.763 41 P CB 0.546 32.257 31.700 0.019 0.000 0.810 42 G N 3.018 111.830 108.800 0.021 0.000 2.168 42 G HA2 -0.325 3.635 3.960 0.000 0.000 0.263 42 G HA3 -0.325 3.635 3.960 0.000 0.000 0.263 42 G C 0.983 175.901 174.900 0.030 0.000 0.977 42 G CA 0.180 45.293 45.100 0.022 0.000 0.659 42 G HN 0.513 nan 8.290 nan 0.000 0.533 43 R N -0.516 120.006 120.500 0.038 0.000 2.476 43 R HA 0.496 4.836 4.340 0.000 0.000 0.276 43 R C 1.911 178.244 176.300 0.055 0.000 0.941 43 R CA 1.424 57.555 56.100 0.052 0.000 1.088 43 R CB 0.337 30.678 30.300 0.069 0.000 1.216 43 R HN 1.441 nan 8.270 nan 0.000 0.533 44 G N 0.883 109.705 108.800 0.037 0.000 2.556 44 G HA2 -0.331 3.629 3.960 0.000 0.000 0.283 44 G HA3 -0.331 3.629 3.960 0.000 0.000 0.283 44 G C -0.422 174.505 174.900 0.045 0.000 1.177 44 G CA 0.057 45.174 45.100 0.028 0.000 0.978 44 G HN 0.117 nan 8.290 nan 0.000 0.554 45 L N 0.515 121.774 121.223 0.060 0.000 2.322 45 L HA 0.826 5.166 4.340 0.000 0.000 0.269 45 L C 0.182 177.141 176.870 0.147 0.000 1.012 45 L CA -0.626 54.275 54.840 0.101 0.000 0.815 45 L CB 1.999 44.117 42.059 0.099 0.000 1.295 45 L HN 0.723 nan 8.230 nan 0.000 0.438 46 E N 0.666 120.974 120.200 0.180 0.000 2.287 46 E HA 0.139 4.489 4.350 0.000 0.000 0.274 46 E C -1.888 174.843 176.600 0.218 0.000 0.896 46 E CA -0.662 55.874 56.400 0.226 0.000 0.788 46 E CB 1.750 31.593 29.700 0.239 0.000 1.244 46 E HN 0.423 nan 8.360 nan 0.000 0.408 47 W N 5.699 127.060 121.300 0.101 0.000 2.216 47 W HA 0.218 4.879 4.660 0.000 0.000 0.326 47 W C 0.160 176.656 176.519 -0.039 0.000 1.319 47 W CA 0.167 57.561 57.345 0.082 0.000 1.213 47 W CB 0.485 30.034 29.460 0.148 0.000 1.171 47 W HN 0.653 nan 8.180 nan 0.000 0.557 48 I N 3.557 123.741 120.570 -0.644 0.000 3.194 48 I HA 0.409 4.579 4.170 0.000 0.000 0.271 48 I C 1.367 176.960 176.117 -0.873 0.000 1.150 48 I CA 0.779 61.663 61.300 -0.692 0.000 1.440 48 I CB -0.195 37.510 38.000 -0.491 0.000 1.276 48 I HN 0.555 nan 8.210 nan 0.000 0.457 49 G N 0.820 108.764 108.800 -1.427 0.000 2.335 49 G HA2 0.513 4.473 3.960 0.000 0.000 0.291 49 G HA3 0.513 4.473 3.960 0.000 0.000 0.291 49 G C -1.680 172.770 174.900 -0.750 0.000 1.261 49 G CA -0.707 43.511 45.100 -1.469 0.000 0.871 49 G HN 0.279 nan 8.290 nan 0.000 0.491 50 R N -1.492 118.692 120.500 -0.526 0.000 2.664 50 R HA 0.784 5.124 4.340 0.000 0.000 0.266 50 R C -1.865 174.146 176.300 -0.482 0.000 1.046 50 R CA -0.841 55.009 56.100 -0.416 0.000 0.885 50 R CB 1.324 31.237 30.300 -0.645 0.000 1.254 50 R HN 0.987 nan 8.270 nan 0.000 0.465 51 I N 1.575 121.924 120.570 -0.368 0.000 2.533 51 I HA 0.352 4.522 4.170 0.000 0.000 0.290 51 I C -1.167 174.749 176.117 -0.335 0.000 1.056 51 I CA -0.861 60.245 61.300 -0.324 0.000 1.057 51 I CB 2.086 40.016 38.000 -0.118 0.000 1.240 51 I HN 0.792 nan 8.210 nan 0.000 0.423 52 D N 9.309 129.461 120.400 -0.414 0.000 2.336 52 D HA 0.250 4.890 4.640 0.000 0.000 0.249 52 D C -1.855 174.390 176.300 -0.092 0.000 1.213 52 D CA -2.172 51.702 54.000 -0.210 0.000 0.870 52 D CB 1.792 42.445 40.800 -0.245 0.000 1.076 52 D HN 0.257 nan 8.370 nan 0.000 0.483 53 P HA -0.113 nan 4.420 nan 0.000 0.216 53 P C 0.001 177.298 177.300 -0.006 0.000 1.150 53 P CA 0.750 63.784 63.100 -0.109 0.000 0.837 53 P CB 0.103 31.514 31.700 -0.482 0.000 0.786 54 N N -0.375 118.334 118.700 0.015 0.000 2.421 54 N HA 0.298 5.038 4.740 0.000 0.000 0.260 54 N C 1.031 176.562 175.510 0.035 0.000 1.173 54 N CA 0.875 53.955 53.050 0.050 0.000 0.960 54 N CB -0.710 37.826 38.487 0.081 0.000 1.273 54 N HN 0.125 nan 8.380 nan 0.000 0.497 55 G N 2.004 110.823 108.800 0.032 0.000 2.232 55 G HA2 -0.216 3.744 3.960 0.000 0.000 0.226 55 G HA3 -0.216 3.744 3.960 0.000 0.000 0.226 55 G C 0.780 175.681 174.900 0.002 0.000 0.996 55 G CA -0.092 45.018 45.100 0.017 0.000 0.626 55 G HN 1.337 nan 8.290 nan 0.000 0.509 56 G N -0.024 108.772 108.800 -0.006 0.000 2.225 56 G HA2 0.210 4.170 3.960 0.000 0.000 0.267 56 G HA3 0.210 4.170 3.960 0.000 0.000 0.267 56 G C 1.230 176.096 174.900 -0.057 0.000 1.024 56 G CA 1.051 46.142 45.100 -0.015 0.000 0.784 56 G HN 2.070 nan 8.290 nan 0.000 0.507 57 G N -0.436 108.305 108.800 -0.098 0.000 2.483 57 G HA2 0.693 4.653 3.960 0.000 0.000 0.248 57 G HA3 0.693 4.653 3.960 0.000 0.000 0.248 57 G C 0.345 175.109 174.900 -0.227 0.000 1.248 57 G CA 0.866 45.885 45.100 -0.136 0.000 0.838 57 G HN 1.368 nan 8.290 nan 0.000 0.566 58 T N -1.155 113.266 114.554 -0.222 0.000 2.901 58 T HA 0.742 5.093 4.350 0.000 0.000 0.293 58 T C -0.790 173.693 174.700 -0.361 0.000 1.084 58 T CA -1.088 60.789 62.100 -0.372 0.000 1.008 58 T CB 2.549 71.185 68.868 -0.387 0.000 1.170 58 T HN 0.418 nan 8.240 nan 0.000 0.509 59 K N 1.437 121.524 120.400 -0.522 0.000 2.652 59 K HA 0.366 4.686 4.320 0.000 0.000 0.249 59 K C -1.733 174.672 176.600 -0.325 0.000 0.986 59 K CA -0.557 55.575 56.287 -0.258 0.000 0.867 59 K CB 1.796 34.221 32.500 -0.126 0.000 1.201 59 K HN 0.643 nan 8.250 nan 0.000 0.450 60 Y N 0.509 120.798 120.300 -0.017 0.000 2.496 60 Y HA 0.256 4.806 4.550 0.000 0.000 0.331 60 Y C 0.734 176.706 175.900 0.120 0.000 1.140 60 Y CA -0.850 57.191 58.100 -0.099 0.000 1.166 60 Y CB 1.027 39.442 38.460 -0.074 0.000 1.249 60 Y HN 0.509 nan 8.280 nan 0.000 0.479 61 N N -0.072 118.794 118.700 0.277 0.000 2.508 61 N HA -0.015 4.725 4.740 0.000 0.000 0.264 61 N C 0.719 176.405 175.510 0.293 0.000 1.216 61 N CA 0.005 53.318 53.050 0.439 0.000 0.943 61 N CB 1.167 39.989 38.487 0.558 0.000 1.113 61 N HN 0.643 nan 8.380 nan 0.000 0.447 62 L N 2.787 124.142 121.223 0.220 0.000 2.191 62 L HA -0.003 4.337 4.340 0.000 0.000 0.212 62 L C 2.281 179.174 176.870 0.039 0.000 1.103 62 L CA 1.783 56.690 54.840 0.111 0.000 0.769 62 L CB -1.268 40.841 42.059 0.085 0.000 0.908 62 L HN 0.779 nan 8.230 nan 0.000 0.438 63 K N -1.388 119.029 120.400 0.028 0.000 2.062 63 K HA -0.082 4.239 4.320 0.000 0.000 0.205 63 K C 1.127 177.514 176.600 -0.356 0.000 1.051 63 K CA 1.643 57.804 56.287 -0.210 0.000 0.941 63 K CB -0.140 32.156 32.500 -0.340 0.000 0.719 63 K HN 0.562 nan 8.250 nan 0.000 0.440 64 F N 1.423 121.392 119.950 0.032 0.000 2.819 64 F HA 0.196 4.723 4.527 0.000 0.000 0.294 64 F C 1.249 177.001 175.800 -0.080 0.000 1.166 64 F CA -0.398 57.595 58.000 -0.012 0.000 1.374 64 F CB 0.482 39.485 39.000 0.006 0.000 0.956 64 F HN 0.019 nan 8.300 nan 0.000 0.509 65 K N -1.215 119.179 120.400 -0.009 0.000 2.137 65 K HA 0.036 4.356 4.320 0.000 0.000 0.202 65 K C 1.178 177.611 176.600 -0.278 0.000 1.052 65 K CA 1.290 57.460 56.287 -0.195 0.000 0.961 65 K CB -0.229 32.206 32.500 -0.108 0.000 0.741 65 K HN 0.048 nan 8.250 nan 0.000 0.452 66 S N 0.186 115.788 115.700 -0.163 0.000 2.577 66 S HA 0.114 4.585 4.470 0.000 0.000 0.219 66 S C 1.006 175.536 174.600 -0.117 0.000 0.962 66 S CA -0.026 58.085 58.200 -0.148 0.000 0.921 66 S CB 0.439 63.573 63.200 -0.110 0.000 0.789 66 S HN 0.262 nan 8.310 nan 0.000 0.497 67 K N 2.485 122.834 120.400 -0.086 0.000 2.267 67 K HA 0.476 4.796 4.320 0.000 0.000 0.213 67 K C 0.573 177.132 176.600 -0.068 0.000 1.060 67 K CA 0.574 56.845 56.287 -0.028 0.000 0.935 67 K CB -0.397 32.165 32.500 0.104 0.000 1.096 67 K HN 0.147 nan 8.250 nan 0.000 0.468 68 A N -0.011 122.772 122.820 -0.062 0.000 2.286 68 A HA 0.572 4.892 4.320 0.000 0.000 0.286 68 A C -0.860 176.636 177.584 -0.146 0.000 1.097 68 A CA -0.148 51.812 52.037 -0.127 0.000 0.821 68 A CB 0.676 19.611 19.000 -0.109 0.000 1.076 68 A HN 0.299 nan 8.150 nan 0.000 0.490 69 T N 2.388 116.857 114.554 -0.142 0.000 3.103 69 T HA 0.355 4.705 4.350 0.000 0.000 0.352 69 T C -0.601 174.055 174.700 -0.074 0.000 1.048 69 T CA -0.184 61.870 62.100 -0.078 0.000 1.175 69 T CB -0.120 68.681 68.868 -0.112 0.000 1.029 69 T HN 0.468 nan 8.240 nan 0.000 0.498 70 L N 3.986 125.220 121.223 0.019 0.000 2.319 70 L HA 0.586 4.927 4.340 0.000 0.000 0.280 70 L C 0.925 177.812 176.870 0.029 0.000 1.099 70 L CA -0.286 54.516 54.840 -0.064 0.000 0.828 70 L CB 0.330 42.321 42.059 -0.113 0.000 1.150 70 L HN 0.650 nan 8.230 nan 0.000 0.442 71 T N 0.115 114.720 114.554 0.085 0.000 2.804 71 T HA 0.807 5.157 4.350 0.000 0.000 0.290 71 T C -0.393 174.463 174.700 0.259 0.000 1.099 71 T CA -0.774 61.406 62.100 0.134 0.000 1.011 71 T CB 2.135 71.056 68.868 0.089 0.000 1.291 71 T HN 0.412 nan 8.240 nan 0.000 0.523 72 V N -2.191 117.879 119.914 0.260 0.000 3.159 72 V HA 0.889 5.009 4.120 0.000 0.000 0.308 72 V C -1.964 174.313 176.094 0.305 0.000 1.190 72 V CA -1.020 61.495 62.300 0.358 0.000 1.037 72 V CB 1.938 33.997 31.823 0.394 0.000 1.060 72 V HN 1.090 nan 8.190 nan 0.000 0.437 73 D N 0.505 121.089 120.400 0.306 0.000 2.421 73 D HA 0.440 5.080 4.640 0.000 0.000 0.254 73 D C 0.585 176.953 176.300 0.112 0.000 1.238 73 D CA -0.438 53.678 54.000 0.193 0.000 0.919 73 D CB 2.111 43.038 40.800 0.213 0.000 1.152 73 D HN 0.618 nan 8.370 nan 0.000 0.552 74 K N 2.647 123.135 120.400 0.146 0.000 2.057 74 K HA -0.046 4.274 4.320 0.000 0.000 0.207 74 K C -0.869 175.750 176.600 0.033 0.000 1.049 74 K CA 1.266 57.643 56.287 0.150 0.000 0.931 74 K CB -0.387 32.212 32.500 0.166 0.000 0.714 74 K HN 0.393 nan 8.250 nan 0.000 0.440 75 P HA -0.172 nan 4.420 nan 0.000 0.215 75 P C 1.176 178.443 177.300 -0.055 0.000 1.157 75 P CA 1.587 64.683 63.100 -0.007 0.000 0.868 75 P CB 0.044 31.749 31.700 0.008 0.000 0.788 76 S N -2.641 113.014 115.700 -0.074 0.000 2.548 76 S HA 0.084 4.554 4.470 0.000 0.000 0.215 76 S C 0.883 175.318 174.600 -0.274 0.000 0.976 76 S CA 0.351 58.482 58.200 -0.116 0.000 0.908 76 S CB -0.948 62.225 63.200 -0.044 0.000 0.781 76 S HN 0.024 nan 8.310 nan 0.000 0.519 77 S N 0.846 116.271 115.700 -0.459 0.000 3.587 77 S HA -0.136 4.334 4.470 0.000 0.000 0.337 77 S C 0.210 174.063 174.600 -1.246 0.000 1.119 77 S CA 1.018 58.538 58.200 -1.134 0.000 0.976 77 S CB -2.583 60.161 63.200 -0.759 0.000 0.922 77 S HN 0.788 nan 8.310 nan 0.000 0.503 78 T N 1.373 115.521 114.554 -0.676 0.000 2.943 78 T HA 0.764 5.114 4.350 0.000 0.000 0.284 78 T C 0.125 174.707 174.700 -0.197 0.000 1.015 78 T CA -0.018 61.825 62.100 -0.428 0.000 1.042 78 T CB 1.862 70.494 68.868 -0.392 0.000 1.055 78 T HN 0.651 nan 8.240 nan 0.000 0.500 79 A N 1.702 124.423 122.820 -0.165 0.000 2.359 79 A HA 0.756 5.076 4.320 0.000 0.000 0.303 79 A C -1.586 176.024 177.584 0.045 0.000 1.066 79 A CA -0.734 51.393 52.037 0.150 0.000 0.730 79 A CB 0.679 19.922 19.000 0.406 0.000 1.211 79 A HN 0.776 nan 8.150 nan 0.000 0.439 80 Y N 0.520 120.978 120.300 0.263 0.000 2.602 80 Y HA 0.795 5.345 4.550 0.000 0.000 0.330 80 Y C 0.206 175.907 175.900 -0.331 0.000 1.114 80 Y CA -0.983 57.138 58.100 0.036 0.000 1.182 80 Y CB 2.178 40.628 38.460 -0.016 0.000 1.305 80 Y HN 0.651 nan 8.280 nan 0.000 0.502 81 M N 2.210 121.584 119.600 -0.376 0.000 2.284 81 M HA 0.216 4.696 4.480 0.000 0.000 0.229 81 M C -1.973 174.073 176.300 -0.422 0.000 0.984 81 M CA -0.306 54.586 55.300 -0.680 0.000 1.016 81 M CB 1.291 32.967 32.600 -1.541 0.000 2.379 81 M HN 0.806 nan 8.290 nan 0.000 0.459 82 Q N 4.768 124.403 119.800 -0.275 0.000 2.322 82 Q HA 0.543 4.883 4.340 0.000 0.000 0.256 82 Q C -1.696 174.176 176.000 -0.214 0.000 0.960 82 Q CA -0.392 55.288 55.803 -0.205 0.000 0.934 82 Q CB 0.976 29.627 28.738 -0.144 0.000 1.200 82 Q HN 0.778 nan 8.270 nan 0.000 0.435 83 L N 3.636 124.732 121.223 -0.212 0.000 2.264 83 L HA 0.451 4.792 4.340 0.000 0.000 0.289 83 L C -0.143 176.666 176.870 -0.101 0.000 1.044 83 L CA -0.547 54.192 54.840 -0.169 0.000 0.807 83 L CB 1.364 43.298 42.059 -0.209 0.000 1.192 83 L HN 0.676 nan 8.230 nan 0.000 0.425 84 S N 0.245 115.898 115.700 -0.078 0.000 2.607 84 S HA 0.557 5.027 4.470 0.000 0.000 0.303 84 S C 0.118 174.695 174.600 -0.039 0.000 1.086 84 S CA -0.784 57.380 58.200 -0.059 0.000 0.995 84 S CB 1.764 64.923 63.200 -0.069 0.000 1.084 84 S HN 0.566 nan 8.310 nan 0.000 0.507 85 S N 0.228 115.909 115.700 -0.032 0.000 3.608 85 S HA -0.122 4.348 4.470 0.000 0.000 0.382 85 S C 0.038 174.633 174.600 -0.008 0.000 0.945 85 S CA 0.124 58.310 58.200 -0.022 0.000 1.256 85 S CB -1.982 61.201 63.200 -0.028 0.000 0.913 85 S HN 0.654 nan 8.310 nan 0.000 0.518 86 L N 1.533 122.755 121.223 -0.002 0.000 2.426 86 L HA 0.426 4.766 4.340 0.000 0.000 0.271 86 L C 1.236 178.119 176.870 0.022 0.000 1.169 86 L CA 0.305 55.156 54.840 0.017 0.000 0.836 86 L CB 0.595 42.666 42.059 0.019 0.000 1.112 86 L HN 0.618 nan 8.230 nan 0.000 0.465 87 T N -2.808 111.767 114.554 0.036 0.000 2.693 87 T HA 0.223 4.573 4.350 0.000 0.000 0.278 87 T C 0.934 175.660 174.700 0.044 0.000 0.994 87 T CA -0.058 62.061 62.100 0.032 0.000 1.033 87 T CB 1.228 70.110 68.868 0.024 0.000 1.342 87 T HN 0.520 nan 8.240 nan 0.000 0.538 88 S N -0.159 115.563 115.700 0.037 0.000 2.423 88 S HA -0.096 4.374 4.470 0.000 0.000 0.231 88 S C 1.438 176.070 174.600 0.053 0.000 1.014 88 S CA 0.710 58.934 58.200 0.041 0.000 0.965 88 S CB -0.672 62.546 63.200 0.030 0.000 0.785 88 S HN 0.662 nan 8.310 nan 0.000 0.495 89 E N 1.552 121.787 120.200 0.059 0.000 2.208 89 E HA -0.054 4.296 4.350 0.000 0.000 0.193 89 E C 0.913 177.585 176.600 0.121 0.000 0.988 89 E CA 0.783 57.229 56.400 0.076 0.000 0.828 89 E CB -0.305 29.433 29.700 0.063 0.000 0.763 89 E HN 0.651 nan 8.360 nan 0.000 0.478 90 D N 0.852 121.334 120.400 0.136 0.000 2.349 90 D HA -0.000 4.640 4.640 0.000 0.000 0.224 90 D C -0.055 176.370 176.300 0.209 0.000 1.029 90 D CA 0.211 54.340 54.000 0.217 0.000 0.879 90 D CB 0.178 41.094 40.800 0.194 0.000 0.906 90 D HN -0.119 nan 8.370 nan 0.000 0.528 91 S N 0.982 116.753 115.700 0.119 0.000 2.503 91 S HA 0.418 4.888 4.470 0.000 0.000 0.317 91 S C 0.221 174.828 174.600 0.012 0.000 1.162 91 S CA -0.363 57.885 58.200 0.079 0.000 1.124 91 S CB 0.571 63.803 63.200 0.054 0.000 1.207 91 S HN 0.278 nan 8.310 nan 0.000 0.538 92 A N 2.918 125.695 122.820 -0.072 0.000 2.608 92 A HA 0.622 4.942 4.320 0.000 0.000 0.292 92 A C -0.915 176.404 177.584 -0.440 0.000 1.066 92 A CA -0.774 51.098 52.037 -0.276 0.000 0.676 92 A CB 0.912 19.672 19.000 -0.400 0.000 1.277 92 A HN 0.424 nan 8.150 nan 0.000 0.413 93 V N 1.908 121.626 119.914 -0.327 0.000 2.389 93 V HA 0.287 4.407 4.120 0.000 0.000 0.264 93 V C -0.971 174.852 176.094 -0.452 0.000 1.049 93 V CA 0.162 62.275 62.300 -0.311 0.000 0.932 93 V CB -0.502 31.197 31.823 -0.206 0.000 1.011 93 V HN 0.626 nan 8.190 nan 0.000 0.475 94 Y N 4.836 125.044 120.300 -0.152 0.000 2.326 94 Y HA 0.586 5.136 4.550 0.000 0.000 0.337 94 Y C 0.002 175.835 175.900 -0.112 0.000 1.023 94 Y CA -0.397 57.710 58.100 0.011 0.000 1.143 94 Y CB 0.865 39.416 38.460 0.153 0.000 1.183 94 Y HN 0.533 nan 8.280 nan 0.000 0.485 95 Y N 1.046 121.524 120.300 0.297 0.000 2.631 95 Y HA 0.649 5.199 4.550 0.000 0.000 0.328 95 Y C -0.091 175.652 175.900 -0.263 0.000 1.118 95 Y CA -1.324 56.837 58.100 0.101 0.000 1.206 95 Y CB 1.487 40.084 38.460 0.228 0.000 1.337 95 Y HN 0.633 nan 8.280 nan 0.000 0.515 96 c N 0.221 118.633 118.600 -0.313 0.000 2.446 96 c HA 0.950 5.520 4.570 0.000 0.000 0.329 96 c C -0.578 173.184 174.090 -0.547 0.000 1.166 96 c CA -1.017 54.854 56.329 -0.764 0.000 1.341 96 c CB 0.075 41.960 42.510 -1.041 0.000 1.970 96 c HN 0.954 nan 8.230 nan 0.000 0.452 97 A N 4.537 126.979 122.820 -0.630 0.000 2.410 97 A HA 0.775 5.095 4.320 0.000 0.000 0.289 97 A C 0.121 177.686 177.584 -0.032 0.000 1.200 97 A CA -0.632 51.005 52.037 -0.666 0.000 0.751 97 A CB 0.555 18.451 19.000 -1.840 0.000 1.161 97 A HN 1.109 nan 8.150 nan 0.000 0.459 98 R N 1.798 122.341 120.500 0.072 0.000 2.774 98 R HA 0.638 4.978 4.340 0.000 0.000 0.269 98 R C -0.187 176.285 176.300 0.287 0.000 1.068 98 R CA -0.211 56.024 56.100 0.225 0.000 1.180 98 R CB 0.528 30.899 30.300 0.118 0.000 1.077 98 R HN 0.648 nan 8.270 nan 0.000 0.513 99 M N 2.359 122.159 119.600 0.334 0.000 2.284 99 M HA 0.222 4.702 4.480 0.000 0.000 0.281 99 M C -1.785 174.586 176.300 0.119 0.000 1.083 99 M CA -0.682 54.697 55.300 0.131 0.000 0.965 99 M CB 1.822 34.421 32.600 -0.003 0.000 1.717 99 M HN 0.788 nan 8.290 nan 0.000 0.479 100 W N 6.702 127.807 121.300 -0.325 0.000 2.216 100 W HA 0.181 4.841 4.660 0.000 0.000 0.326 100 W C -1.288 174.769 176.519 -0.769 0.000 1.319 100 W CA 0.221 57.175 57.345 -0.653 0.000 1.213 100 W CB 0.535 29.489 29.460 -0.844 0.000 1.171 100 W HN 0.882 nan 8.180 nan 0.000 0.557 101 Y N 3.467 122.816 120.300 -1.585 0.000 2.767 101 Y HA 0.326 4.876 4.550 0.000 0.000 0.254 101 Y C -1.129 173.864 175.900 -1.510 0.000 1.133 101 Y CA -0.885 56.272 58.100 -1.572 0.000 1.225 101 Y CB -0.995 36.241 38.460 -2.040 0.000 1.312 101 Y HN 0.268 nan 8.280 nan 0.000 0.560 102 Y N 2.145 121.332 120.300 -1.854 0.000 2.751 102 Y HA 0.563 5.113 4.550 0.000 0.000 0.333 102 Y C 1.196 176.788 175.900 -0.515 0.000 1.122 102 Y CA 0.297 57.715 58.100 -1.137 0.000 1.367 102 Y CB 0.948 38.655 38.460 -1.255 0.000 1.242 102 Y HN 0.543 nan 8.280 nan 0.000 0.505 103 G N 1.267 109.894 108.800 -0.289 0.000 2.424 103 G HA2 -0.257 3.704 3.960 0.000 0.000 0.207 103 G HA3 -0.257 3.704 3.960 0.000 0.000 0.207 103 G C 0.223 175.016 174.900 -0.179 0.000 1.061 103 G CA 0.095 45.127 45.100 -0.114 0.000 0.657 103 G HN 0.651 nan 8.290 nan 0.000 0.508 104 T N -0.531 113.877 114.554 -0.243 0.000 2.894 104 T HA 0.634 4.984 4.350 0.000 0.000 0.309 104 T C -1.829 172.652 174.700 -0.365 0.000 1.208 104 T CA -0.475 61.523 62.100 -0.170 0.000 1.016 104 T CB 1.436 70.418 68.868 0.191 0.000 1.192 104 T HN 0.559 nan 8.240 nan 0.000 0.491 105 Y N 4.429 124.754 120.300 0.041 0.000 2.587 105 Y HA 0.532 5.083 4.550 0.000 0.000 0.328 105 Y C -0.449 175.427 175.900 -0.039 0.000 0.980 105 Y CA -0.951 57.094 58.100 -0.092 0.000 1.272 105 Y CB 0.303 38.734 38.460 -0.048 0.000 1.094 105 Y HN 0.626 nan 8.280 nan 0.000 0.503 106 Y N -0.269 120.049 120.300 0.031 0.000 2.477 106 Y HA 0.764 5.314 4.550 0.000 0.000 0.347 106 Y C -1.216 174.662 175.900 -0.037 0.000 0.981 106 Y CA -2.723 55.383 58.100 0.010 0.000 1.033 106 Y CB 0.726 39.236 38.460 0.083 0.000 1.245 106 Y HN 0.207 nan 8.280 nan 0.000 0.455 107 F N 2.225 122.363 119.950 0.313 0.000 2.375 107 F HA 0.357 4.884 4.527 0.000 0.000 0.313 107 F C 0.349 176.342 175.800 0.322 0.000 1.176 107 F CA 0.449 58.609 58.000 0.267 0.000 1.142 107 F CB 0.958 40.158 39.000 0.333 0.000 1.275 107 F HN 0.775 nan 8.300 nan 0.000 0.544 108 D N -1.953 118.732 120.400 0.476 0.000 2.488 108 D HA 0.055 4.695 4.640 0.000 0.000 0.123 108 D C -1.177 175.143 176.300 0.034 0.000 1.487 108 D CA -0.080 54.024 54.000 0.174 0.000 1.423 108 D CB -0.145 40.717 40.800 0.104 0.000 2.171 108 D HN 0.251 nan 8.370 nan 0.000 0.257 109 Y N 0.052 120.482 120.300 0.218 0.000 2.331 109 Y HA 0.526 5.076 4.550 0.000 0.000 0.338 109 Y C -0.524 175.510 175.900 0.224 0.000 0.976 109 Y CA -0.905 57.298 58.100 0.171 0.000 1.137 109 Y CB 0.991 39.443 38.460 -0.012 0.000 1.172 109 Y HN -0.006 nan 8.280 nan 0.000 0.478 110 W N 1.181 122.554 121.300 0.121 0.000 2.578 110 W HA 0.706 5.366 4.660 0.000 0.000 0.364 110 W C 0.467 177.050 176.519 0.106 0.000 1.144 110 W CA -1.009 56.379 57.345 0.071 0.000 1.242 110 W CB 1.002 30.445 29.460 -0.027 0.000 1.382 110 W HN 0.610 nan 8.180 nan 0.000 0.625 111 G N 0.074 109.080 108.800 0.343 0.000 2.522 111 G HA2 0.280 4.240 3.960 0.000 0.000 0.304 111 G HA3 0.280 4.240 3.960 0.000 0.000 0.304 111 G C 0.443 175.553 174.900 0.350 0.000 1.210 111 G CA -0.446 44.809 45.100 0.259 0.000 0.960 111 G HN 0.533 nan 8.290 nan 0.000 0.497 112 Q N -0.515 119.420 119.800 0.224 0.000 2.230 112 Q HA 0.262 4.603 4.340 0.000 0.000 0.202 112 Q C 0.911 177.024 176.000 0.190 0.000 0.963 112 Q CA 1.026 56.952 55.803 0.206 0.000 0.866 112 Q CB -0.051 28.758 28.738 0.118 0.000 0.931 112 Q HN 1.636 nan 8.270 nan 0.000 0.452 113 G N -0.062 108.750 108.800 0.019 0.000 2.587 113 G HA2 -0.092 3.869 3.960 0.000 0.000 0.686 113 G HA3 -0.092 3.869 3.960 0.000 0.000 0.686 113 G C -0.890 173.907 174.900 -0.172 0.000 1.236 113 G CA -0.333 44.531 45.100 -0.394 0.000 0.820 113 G HN 0.136 nan 8.290 nan 0.000 0.645 114 T N 1.705 116.157 114.554 -0.170 0.000 3.008 114 T HA 0.542 4.893 4.350 0.000 0.000 0.328 114 T C 0.241 174.942 174.700 0.002 0.000 1.020 114 T CA -0.167 61.923 62.100 -0.017 0.000 1.043 114 T CB 1.252 70.165 68.868 0.075 0.000 1.010 114 T HN 0.806 nan 8.240 nan 0.000 0.466 115 T N 4.312 118.861 114.554 -0.009 0.000 2.751 115 T HA 0.259 4.609 4.350 0.000 0.000 0.290 115 T C 0.049 174.778 174.700 0.049 0.000 0.919 115 T CA -0.268 61.833 62.100 0.001 0.000 1.136 115 T CB -0.057 68.811 68.868 0.001 0.000 0.875 115 T HN 0.284 nan 8.240 nan 0.000 0.532 116 L N 4.737 126.009 121.223 0.083 0.000 2.295 116 L HA 0.500 4.840 4.340 0.000 0.000 0.285 116 L C -0.034 176.885 176.870 0.082 0.000 1.035 116 L CA 0.130 55.043 54.840 0.120 0.000 0.806 116 L CB 1.474 43.684 42.059 0.252 0.000 1.214 116 L HN 0.525 nan 8.230 nan 0.000 0.426 117 T N 4.612 119.205 114.554 0.065 0.000 2.934 117 T HA 0.314 4.665 4.350 0.000 0.000 0.328 117 T C -0.482 174.247 174.700 0.047 0.000 1.068 117 T CA -0.366 61.763 62.100 0.049 0.000 1.018 117 T CB 0.921 69.809 68.868 0.035 0.000 1.009 117 T HN 0.280 nan 8.240 nan 0.000 0.471 118 V N 3.609 123.555 119.914 0.052 0.000 2.341 118 V HA 0.299 4.419 4.120 0.000 0.000 0.248 118 V C 0.610 176.723 176.094 0.032 0.000 1.107 118 V CA -0.062 62.264 62.300 0.043 0.000 1.069 118 V CB 0.150 32.003 31.823 0.050 0.000 1.177 118 V HN 0.835 nan 8.190 nan 0.000 0.492 119 S N 3.640 119.355 115.700 0.026 0.000 2.473 119 S HA 0.532 5.002 4.470 0.000 0.000 0.307 119 S C 0.160 174.769 174.600 0.016 0.000 1.094 119 S CA -0.511 57.701 58.200 0.020 0.000 1.070 119 S CB 1.334 64.546 63.200 0.019 0.000 1.019 119 S HN 0.675 nan 8.310 nan 0.000 0.480 120 S N 3.053 118.761 115.700 0.013 0.000 2.576 120 S HA 0.508 4.978 4.470 0.000 0.000 0.276 120 S C 0.249 174.854 174.600 0.009 0.000 1.339 120 S CA -0.575 57.631 58.200 0.010 0.000 1.039 120 S CB 1.004 64.210 63.200 0.009 0.000 0.902 120 S HN 0.945 nan 8.310 nan 0.000 0.516 121 A N 1.886 124.710 122.820 0.007 0.000 2.404 121 A HA 0.607 4.927 4.320 0.000 0.000 0.273 121 A C 0.664 178.251 177.584 0.005 0.000 1.144 121 A CA -0.481 51.560 52.037 0.006 0.000 0.806 121 A CB -0.348 18.654 19.000 0.004 0.000 1.080 121 A HN 0.999 nan 8.150 nan 0.000 0.509 122 A N 0.000 122.823 122.820 0.006 0.000 2.254 122 A HA 0.000 4.320 4.320 0.000 0.000 0.244 122 A CA 0.000 52.040 52.037 0.005 0.000 0.836 122 A CB 0.000 19.003 19.000 0.005 0.000 0.831 122 A HN 0.000 nan 8.150 nan 0.000 0.486