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 2gsg_1_D 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 0.000 176.018 176.000 0.029 0.000 1.003 1 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 1 Q CB 0.000 28.764 28.738 0.044 0.000 1.108 2 V N 1.709 121.603 119.914 -0.034 0.000 2.470 2 V HA 0.196 4.316 4.120 -0.000 0.000 0.276 2 V C -0.478 175.638 176.094 0.036 0.000 1.040 2 V CA 0.398 62.653 62.300 -0.076 0.000 1.008 2 V CB 0.585 32.017 31.823 -0.652 0.000 0.990 2 V HN 0.517 nan 8.190 nan 0.000 0.477 3 Q N 5.271 125.162 119.800 0.151 0.000 2.337 3 Q HA 0.684 5.024 4.340 -0.000 0.000 0.270 3 Q C -1.383 174.723 176.000 0.176 0.000 1.043 3 Q CA -0.636 55.249 55.803 0.135 0.000 0.794 3 Q CB 2.908 31.698 28.738 0.088 0.000 1.281 3 Q HN 0.608 nan 8.270 nan 0.000 0.446 4 L N 2.404 123.718 121.223 0.151 0.000 2.406 4 L HA 0.445 4.785 4.340 -0.000 0.000 0.272 4 L C -0.938 176.002 176.870 0.116 0.000 0.980 4 L CA -0.722 54.200 54.840 0.137 0.000 0.831 4 L CB 2.059 44.204 42.059 0.142 0.000 1.253 4 L HN 0.473 nan 8.230 nan 0.000 0.406 5 Q N 2.663 122.511 119.800 0.081 0.000 2.347 5 Q HA 0.381 4.721 4.340 -0.000 0.000 0.265 5 Q C -1.038 175.013 176.000 0.086 0.000 1.024 5 Q CA -0.436 55.417 55.803 0.083 0.000 0.731 5 Q CB 1.430 30.202 28.738 0.056 0.000 1.245 5 Q HN 0.466 nan 8.270 nan 0.000 0.472 6 E N 0.998 121.275 120.200 0.128 0.000 2.345 6 E HA 0.746 5.096 4.350 -0.000 0.000 0.259 6 E C -0.660 176.020 176.600 0.133 0.000 1.117 6 E CA -0.173 56.333 56.400 0.177 0.000 0.913 6 E CB 1.176 31.035 29.700 0.266 0.000 1.057 6 E HN 0.664 nan 8.360 nan 0.000 0.432 7 S N -1.331 114.452 115.700 0.138 0.000 2.611 7 S HA 0.622 5.092 4.470 -0.000 0.000 0.270 7 S C 0.395 175.030 174.600 0.058 0.000 1.131 7 S CA -0.539 57.709 58.200 0.080 0.000 0.826 7 S CB 1.180 64.417 63.200 0.061 0.000 1.095 7 S HN 1.076 nan 8.310 nan 0.000 0.461 8 G N -0.467 108.344 108.800 0.018 0.000 2.201 8 G HA2 0.130 4.090 3.960 -0.000 0.000 0.212 8 G HA3 0.130 4.090 3.960 -0.000 0.000 0.212 8 G C 0.714 175.576 174.900 -0.063 0.000 0.994 8 G CA 0.195 45.284 45.100 -0.020 0.000 0.644 8 G HN 1.624 nan 8.290 nan 0.000 0.508 9 G N -0.477 108.292 108.800 -0.052 0.000 2.611 9 G HA2 0.794 4.754 3.960 -0.000 0.000 0.273 9 G HA3 0.794 4.754 3.960 -0.000 0.000 0.273 9 G C 0.642 175.512 174.900 -0.050 0.000 1.305 9 G CA 0.879 45.935 45.100 -0.074 0.000 1.010 9 G HN 1.792 nan 8.290 nan 0.000 0.509 10 G N -2.062 106.711 108.800 -0.045 0.000 2.352 10 G HA2 0.300 4.260 3.960 -0.000 0.000 0.283 10 G HA3 0.300 4.260 3.960 -0.000 0.000 0.283 10 G C -1.083 173.801 174.900 -0.027 0.000 1.308 10 G CA -0.949 44.134 45.100 -0.029 0.000 0.892 10 G HN 0.757 nan 8.290 nan 0.000 0.504 11 L N 0.873 122.084 121.223 -0.019 0.000 2.319 11 L HA 0.631 4.971 4.340 -0.000 0.000 0.280 11 L C 0.623 177.478 176.870 -0.024 0.000 1.099 11 L CA -0.825 54.006 54.840 -0.015 0.000 0.828 11 L CB 0.683 42.737 42.059 -0.008 0.000 1.150 11 L HN 0.782 nan 8.230 nan 0.000 0.442 12 V N 0.649 120.548 119.914 -0.024 0.000 3.078 12 V HA 0.536 4.656 4.120 -0.000 0.000 0.311 12 V C -0.655 175.428 176.094 -0.017 0.000 1.138 12 V CA -0.960 61.322 62.300 -0.030 0.000 1.007 12 V CB 1.965 33.757 31.823 -0.052 0.000 1.045 12 V HN 0.786 nan 8.190 nan 0.000 0.432 13 Q N 1.430 121.219 119.800 -0.018 0.000 2.205 13 Q HA 0.531 4.871 4.340 -0.000 0.000 0.249 13 Q C -2.568 173.428 176.000 -0.007 0.000 0.948 13 Q CA -1.861 53.936 55.803 -0.010 0.000 0.895 13 Q CB 1.799 30.531 28.738 -0.011 0.000 1.249 13 Q HN 0.593 nan 8.270 nan 0.000 0.458 14 P HA -0.004 nan 4.420 nan 0.000 0.269 14 P C 0.270 177.570 177.300 -0.000 0.000 1.209 14 P CA 0.913 64.016 63.100 0.005 0.000 0.776 14 P CB 0.531 32.236 31.700 0.007 0.000 0.876 15 G N 1.288 110.090 108.800 0.002 0.000 2.267 15 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.257 15 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.257 15 G C 0.716 175.609 174.900 -0.011 0.000 0.998 15 G CA 0.060 45.159 45.100 -0.003 0.000 0.620 15 G HN 0.891 nan 8.290 nan 0.000 0.529 16 G N -0.312 108.478 108.800 -0.017 0.000 2.621 16 G HA2 0.704 4.664 3.960 -0.000 0.000 0.271 16 G HA3 0.704 4.664 3.960 -0.000 0.000 0.271 16 G C 0.236 175.108 174.900 -0.046 0.000 1.236 16 G CA 1.036 46.117 45.100 -0.031 0.000 0.958 16 G HN 1.818 nan 8.290 nan 0.000 0.512 17 S N -1.391 114.269 115.700 -0.068 0.000 2.556 17 S HA 0.753 5.223 4.470 -0.000 0.000 0.271 17 S C -0.816 173.708 174.600 -0.128 0.000 1.135 17 S CA -0.605 57.534 58.200 -0.102 0.000 0.858 17 S CB 1.631 64.777 63.200 -0.089 0.000 1.114 17 S HN 1.595 nan 8.310 nan 0.000 0.468 18 L N -1.257 119.855 121.223 -0.185 0.000 2.671 18 L HA 0.768 5.108 4.340 -0.000 0.000 0.259 18 L C -1.593 175.131 176.870 -0.245 0.000 1.021 18 L CA -1.057 53.669 54.840 -0.188 0.000 0.871 18 L CB 2.038 43.986 42.059 -0.186 0.000 1.472 18 L HN 0.847 nan 8.230 nan 0.000 0.410 19 K N 1.907 122.188 120.400 -0.198 0.000 2.413 19 K HA 0.642 4.962 4.320 -0.000 0.000 0.257 19 K C -1.357 175.150 176.600 -0.155 0.000 0.946 19 K CA -0.639 55.531 56.287 -0.194 0.000 0.823 19 K CB 1.588 34.009 32.500 -0.132 0.000 1.109 19 K HN 0.694 nan 8.250 nan 0.000 0.427 20 L N 2.037 123.111 121.223 -0.247 0.000 2.399 20 L HA 0.378 4.718 4.340 -0.000 0.000 0.266 20 L C 0.119 177.054 176.870 0.108 0.000 1.114 20 L CA -0.510 54.226 54.840 -0.174 0.000 0.804 20 L CB 1.734 43.496 42.059 -0.495 0.000 1.146 20 L HN 0.633 nan 8.230 nan 0.000 0.451 21 S N 0.024 115.851 115.700 0.212 0.000 2.599 21 S HA 0.553 5.023 4.470 -0.000 0.000 0.294 21 S C -1.306 173.444 174.600 0.251 0.000 1.094 21 S CA -0.542 57.797 58.200 0.232 0.000 0.931 21 S CB 2.143 65.441 63.200 0.163 0.000 1.093 21 S HN 0.704 nan 8.310 nan 0.000 0.488 22 c N 2.708 121.351 118.600 0.073 0.000 2.620 22 c HA 0.772 5.342 4.570 -0.000 0.000 0.356 22 c C -0.294 173.730 174.090 -0.110 0.000 1.082 22 c CA -0.430 55.913 56.329 0.024 0.000 1.293 22 c CB -0.816 41.659 42.510 -0.058 0.000 1.836 22 c HN 0.972 nan 8.230 nan 0.000 0.453 23 A N 4.585 127.354 122.820 -0.084 0.000 2.289 23 A HA 0.829 5.149 4.320 -0.000 0.000 0.298 23 A C 0.269 177.787 177.584 -0.111 0.000 1.208 23 A CA 0.297 52.245 52.037 -0.149 0.000 0.845 23 A CB 0.616 19.556 19.000 -0.100 0.000 1.125 23 A HN 1.861 nan 8.150 nan 0.000 0.517 24 A N 2.287 124.978 122.820 -0.214 0.000 2.330 24 A HA 0.935 5.255 4.320 -0.000 0.000 0.329 24 A C 0.146 177.577 177.584 -0.255 0.000 1.135 24 A CA 0.116 52.087 52.037 -0.110 0.000 0.817 24 A CB 1.038 20.056 19.000 0.030 0.000 1.269 24 A HN 2.229 nan 8.150 nan 0.000 0.469 25 S N -1.122 114.470 115.700 -0.179 0.000 2.595 25 S HA 0.657 5.127 4.470 -0.000 0.000 0.270 25 S C 0.224 174.793 174.600 -0.052 0.000 1.145 25 S CA 0.184 58.257 58.200 -0.212 0.000 0.825 25 S CB 0.841 63.978 63.200 -0.106 0.000 1.107 25 S HN 2.669 nan 8.310 nan 0.000 0.461 26 G N 0.146 108.914 108.800 -0.053 0.000 2.157 26 G HA2 0.019 3.979 3.960 -0.000 0.000 0.239 26 G HA3 0.019 3.979 3.960 -0.000 0.000 0.239 26 G C -0.193 174.828 174.900 0.201 0.000 0.982 26 G CA 0.534 45.683 45.100 0.082 0.000 0.650 26 G HN 2.100 nan 8.290 nan 0.000 0.527 27 F N -2.620 117.307 119.950 -0.039 0.000 2.807 27 F HA 0.669 5.196 4.527 0.000 0.000 0.316 27 F C -0.250 175.615 175.800 0.107 0.000 1.162 27 F CA -0.848 57.149 58.000 -0.004 0.000 0.910 27 F CB 0.457 39.361 39.000 -0.160 0.000 1.314 27 F HN 0.017 nan 8.300 nan 0.000 0.454 28 T N 3.212 117.962 114.554 0.327 0.000 2.855 28 T HA 0.116 4.466 4.350 -0.000 0.000 0.290 28 T C 0.695 175.618 174.700 0.373 0.000 0.941 28 T CA -0.072 62.157 62.100 0.214 0.000 1.030 28 T CB -0.237 68.740 68.868 0.182 0.000 0.935 28 T HN 0.580 nan 8.240 nan 0.000 0.564 29 F N 3.804 123.688 119.950 -0.110 0.000 2.045 29 F HA -0.258 4.269 4.527 0.000 0.000 0.297 29 F C 2.483 178.410 175.800 0.211 0.000 1.114 29 F CA 1.666 59.675 58.000 0.014 0.000 1.207 29 F CB -0.147 38.749 39.000 -0.174 0.000 0.964 29 F HN 0.432 nan 8.300 nan 0.000 0.486 30 R N -0.057 120.536 120.500 0.154 0.000 2.174 30 R HA -0.227 4.113 4.340 -0.000 0.000 0.253 30 R C 1.349 177.606 176.300 -0.071 0.000 1.165 30 R CA 1.949 58.064 56.100 0.026 0.000 0.984 30 R CB -0.484 29.846 30.300 0.050 0.000 0.873 30 R HN 0.362 nan 8.270 nan 0.000 0.456 31 D N -1.585 118.761 120.400 -0.091 0.000 2.340 31 D HA 0.004 4.644 4.640 -0.000 0.000 0.220 31 D C -0.517 175.402 176.300 -0.635 0.000 1.039 31 D CA 0.707 54.476 54.000 -0.384 0.000 0.866 31 D CB 0.172 40.634 40.800 -0.563 0.000 0.913 31 D HN 0.177 nan 8.370 nan 0.000 0.523 32 Y N -0.702 119.511 120.300 -0.145 0.000 2.536 32 Y HA 0.333 4.883 4.550 -0.000 0.000 0.347 32 Y C -0.047 175.760 175.900 -0.155 0.000 1.000 32 Y CA -1.395 56.597 58.100 -0.180 0.000 1.051 32 Y CB 0.775 39.167 38.460 -0.113 0.000 1.259 32 Y HN -0.215 nan 8.280 nan 0.000 0.468 33 Y N 2.256 122.521 120.300 -0.060 0.000 2.359 33 Y HA 0.293 4.843 4.550 -0.000 0.000 0.330 33 Y C 0.129 175.815 175.900 -0.357 0.000 1.143 33 Y CA -1.146 56.788 58.100 -0.276 0.000 1.318 33 Y CB 0.426 38.818 38.460 -0.113 0.000 1.234 33 Y HN 0.353 nan 8.280 nan 0.000 0.522 34 M N 3.422 122.764 119.600 -0.431 0.000 2.664 34 M HA 0.446 4.926 4.480 -0.000 0.000 0.314 34 M C -1.173 174.833 176.300 -0.490 0.000 1.200 34 M CA -1.169 53.937 55.300 -0.324 0.000 0.916 34 M CB 1.823 34.279 32.600 -0.241 0.000 1.717 34 M HN 0.602 nan 8.290 nan 0.000 0.470 35 Y N -1.319 118.996 120.300 0.025 0.000 2.644 35 Y HA 0.570 5.120 4.550 -0.000 0.000 0.338 35 Y C -1.354 174.494 175.900 -0.086 0.000 1.119 35 Y CA -0.793 57.427 58.100 0.200 0.000 1.060 35 Y CB 1.791 40.558 38.460 0.512 0.000 1.294 35 Y HN 0.643 nan 8.280 nan 0.000 0.472 36 W N 0.855 122.407 121.300 0.420 0.000 2.839 36 W HA 0.763 5.422 4.660 -0.000 0.000 0.334 36 W C -1.645 174.984 176.519 0.184 0.000 1.064 36 W CA -0.680 56.824 57.345 0.265 0.000 1.236 36 W CB 2.026 31.649 29.460 0.270 0.000 1.405 36 W HN 0.156 nan 8.180 nan 0.000 0.478 37 V N 4.104 124.208 119.914 0.318 0.000 2.789 37 V HA 0.631 4.751 4.120 -0.000 0.000 0.311 37 V C -0.310 175.939 176.094 0.258 0.000 1.073 37 V CA -1.272 61.115 62.300 0.145 0.000 0.921 37 V CB 2.002 33.669 31.823 -0.259 0.000 1.009 37 V HN 0.585 nan 8.190 nan 0.000 0.426 38 R N 2.902 123.458 120.500 0.094 0.000 2.854 38 R HA 0.819 5.159 4.340 -0.000 0.000 0.271 38 R C -1.100 175.212 176.300 0.020 0.000 0.994 38 R CA -0.925 55.100 56.100 -0.126 0.000 0.945 38 R CB 2.387 32.243 30.300 -0.739 0.000 1.194 38 R HN 0.654 nan 8.270 nan 0.000 0.476 39 Q N 1.740 121.549 119.800 0.015 0.000 2.310 39 Q HA 0.246 4.586 4.340 -0.000 0.000 0.270 39 Q C -0.934 175.073 176.000 0.012 0.000 1.025 39 Q CA -0.694 55.154 55.803 0.076 0.000 0.772 39 Q CB 2.133 30.989 28.738 0.197 0.000 1.253 39 Q HN 0.841 nan 8.270 nan 0.000 0.450 40 T N 0.890 115.451 114.554 0.013 0.000 2.828 40 T HA 0.277 4.627 4.350 -0.000 0.000 0.290 40 T C -1.859 172.857 174.700 0.027 0.000 1.019 40 T CA -1.271 60.837 62.100 0.014 0.000 1.031 40 T CB 0.629 69.508 68.868 0.018 0.000 1.001 40 T HN 0.443 nan 8.240 nan 0.000 0.531 41 P HA -0.080 nan 4.420 nan 0.000 0.218 41 P C 1.182 178.497 177.300 0.025 0.000 1.146 41 P CA 0.834 63.951 63.100 0.028 0.000 0.813 41 P CB 0.028 31.745 31.700 0.028 0.000 0.778 42 E N -0.529 119.685 120.200 0.023 0.000 2.511 42 E HA -0.051 4.299 4.350 -0.000 0.000 0.196 42 E C 0.668 177.280 176.600 0.019 0.000 1.066 42 E CA 0.346 56.757 56.400 0.019 0.000 0.871 42 E CB -0.348 29.363 29.700 0.018 0.000 0.863 42 E HN 0.205 nan 8.360 nan 0.000 0.520 43 K N -0.602 119.813 120.400 0.025 0.000 3.509 43 K HA -0.209 4.111 4.320 -0.000 0.000 0.302 43 K C 0.385 177.001 176.600 0.027 0.000 1.355 43 K CA 0.478 56.780 56.287 0.026 0.000 0.953 43 K CB -1.698 30.810 32.500 0.013 0.000 1.321 43 K HN 0.195 nan 8.250 nan 0.000 0.461 44 R N 1.597 122.114 120.500 0.030 0.000 2.347 44 R HA 0.329 4.669 4.340 -0.000 0.000 0.304 44 R C 0.174 176.505 176.300 0.051 0.000 1.072 44 R CA -0.214 55.907 56.100 0.034 0.000 0.980 44 R CB 0.434 30.753 30.300 0.031 0.000 0.986 44 R HN 0.067 nan 8.270 nan 0.000 0.448 45 L N 3.573 124.835 121.223 0.065 0.000 2.371 45 L HA 0.326 4.666 4.340 -0.000 0.000 0.272 45 L C 0.105 177.043 176.870 0.113 0.000 1.124 45 L CA 0.076 54.978 54.840 0.104 0.000 0.816 45 L CB 1.198 43.331 42.059 0.123 0.000 1.129 45 L HN 0.701 nan 8.230 nan 0.000 0.448 46 E N 2.487 122.763 120.200 0.126 0.000 2.291 46 E HA 0.112 4.462 4.350 -0.000 0.000 0.276 46 E C -1.630 175.084 176.600 0.189 0.000 0.896 46 E CA -0.794 55.692 56.400 0.144 0.000 0.774 46 E CB 1.315 31.063 29.700 0.081 0.000 1.227 46 E HN 0.465 nan 8.360 nan 0.000 0.413 47 W N 5.812 127.184 121.300 0.120 0.000 2.210 47 W HA 0.250 4.909 4.660 -0.000 0.000 0.330 47 W C -0.542 176.134 176.519 0.263 0.000 1.334 47 W CA 0.048 57.509 57.345 0.194 0.000 1.227 47 W CB 1.063 30.701 29.460 0.298 0.000 1.178 47 W HN 0.383 nan 8.180 nan 0.000 0.560 48 V N 4.625 124.220 119.914 -0.532 0.000 3.359 48 V HA 0.480 4.600 4.120 -0.000 0.000 0.245 48 V C 0.577 176.412 176.094 -0.433 0.000 1.247 48 V CA 0.710 62.787 62.300 -0.372 0.000 1.145 48 V CB -0.391 31.534 31.823 0.171 0.000 0.906 48 V HN 0.753 nan 8.190 nan 0.000 0.464 49 A N -0.044 122.605 122.820 -0.284 0.000 2.605 49 A HA 0.754 5.074 4.320 -0.000 0.000 0.294 49 A C -1.989 175.998 177.584 0.672 0.000 1.062 49 A CA -0.340 51.786 52.037 0.148 0.000 0.682 49 A CB 1.809 21.055 19.000 0.411 0.000 1.278 49 A HN 0.228 nan 8.150 nan 0.000 0.410 50 F N 1.137 121.302 119.950 0.359 0.000 2.588 50 F HA 0.863 5.390 4.527 0.000 0.000 0.310 50 F C -1.312 174.438 175.800 -0.082 0.000 1.082 50 F CA -0.929 57.196 58.000 0.209 0.000 0.929 50 F CB 1.489 40.701 39.000 0.353 0.000 1.254 50 F HN 0.692 nan 8.300 nan 0.000 0.455 51 I N 4.678 124.383 120.570 -1.441 0.000 2.644 51 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 51 I C -0.705 174.563 176.117 -1.415 0.000 1.180 51 I CA -0.397 60.196 61.300 -1.178 0.000 1.040 51 I CB 2.041 39.774 38.000 -0.445 0.000 1.255 51 I HN 0.856 nan 8.210 nan 0.000 0.422 52 S N 4.519 119.572 115.700 -1.078 0.000 2.617 52 S HA 0.261 4.731 4.470 -0.000 0.000 0.259 52 S C 0.923 175.419 174.600 -0.173 0.000 1.301 52 S CA -0.164 57.710 58.200 -0.543 0.000 0.984 52 S CB 0.801 63.867 63.200 -0.223 0.000 0.954 52 S HN 0.821 nan 8.310 nan 0.000 0.572 53 N N 1.092 119.839 118.700 0.078 0.000 2.027 53 N HA -0.169 4.571 4.740 -0.000 0.000 0.200 53 N C 1.687 177.162 175.510 -0.057 0.000 1.042 53 N CA 1.468 54.506 53.050 -0.020 0.000 0.871 53 N CB -0.732 37.746 38.487 -0.015 0.000 1.063 53 N HN 0.837 nan 8.380 nan 0.000 0.438 54 G N -1.146 107.637 108.800 -0.028 0.000 2.880 54 G HA2 0.280 4.240 3.960 -0.000 0.000 0.209 54 G HA3 0.280 4.240 3.960 -0.000 0.000 0.209 54 G C 0.927 175.812 174.900 -0.026 0.000 1.157 54 G CA 0.587 45.677 45.100 -0.018 0.000 0.779 54 G HN 0.564 nan 8.290 nan 0.000 0.539 55 G N -0.988 107.771 108.800 -0.068 0.000 2.175 55 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.244 55 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.244 55 G C 1.293 176.151 174.900 -0.070 0.000 0.982 55 G CA 0.516 45.569 45.100 -0.079 0.000 0.641 55 G HN 1.037 nan 8.290 nan 0.000 0.527 56 G N -0.388 108.382 108.800 -0.050 0.000 2.598 56 G HA2 0.338 4.298 3.960 -0.000 0.000 0.215 56 G HA3 0.338 4.298 3.960 -0.000 0.000 0.215 56 G C 0.599 175.469 174.900 -0.051 0.000 1.131 56 G CA 1.462 46.542 45.100 -0.034 0.000 0.785 56 G HN 1.013 nan 8.290 nan 0.000 0.539 57 S N -0.166 115.487 115.700 -0.079 0.000 2.605 57 S HA 0.588 5.058 4.470 -0.000 0.000 0.308 57 S C -0.355 174.138 174.600 -0.178 0.000 1.113 57 S CA -0.621 57.530 58.200 -0.081 0.000 1.049 57 S CB 1.937 65.216 63.200 0.131 0.000 1.001 57 S HN 0.420 nan 8.310 nan 0.000 0.480 58 T N 0.783 115.144 114.554 -0.322 0.000 2.893 58 T HA 0.792 5.142 4.350 -0.000 0.000 0.293 58 T C -1.417 172.962 174.700 -0.534 0.000 1.027 58 T CA -0.581 61.327 62.100 -0.320 0.000 0.988 58 T CB 0.922 69.655 68.868 -0.225 0.000 1.043 58 T HN 0.413 nan 8.240 nan 0.000 0.461 59 Y N 0.412 120.677 120.300 -0.058 0.000 2.553 59 Y HA 0.706 5.256 4.550 -0.000 0.000 0.347 59 Y C -1.008 174.793 175.900 -0.165 0.000 1.019 59 Y CA -1.079 57.066 58.100 0.075 0.000 1.032 59 Y CB 2.206 40.871 38.460 0.342 0.000 1.284 59 Y HN 0.792 nan 8.280 nan 0.000 0.466 60 Y N 0.128 120.701 120.300 0.455 0.000 2.625 60 Y HA 0.614 5.164 4.550 -0.000 0.000 0.338 60 Y C -2.635 173.306 175.900 0.069 0.000 1.123 60 Y CA -2.634 55.497 58.100 0.053 0.000 1.046 60 Y CB 1.242 39.707 38.460 0.009 0.000 1.299 60 Y HN 0.329 nan 8.280 nan 0.000 0.464 61 P HA 0.198 nan 4.420 nan 0.000 0.278 61 P C -0.067 177.286 177.300 0.089 0.000 1.266 61 P CA -0.309 62.870 63.100 0.132 0.000 0.807 61 P CB 0.953 32.669 31.700 0.027 0.000 1.094 62 D N -0.452 120.003 120.400 0.092 0.000 2.263 62 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 62 D C 1.578 177.861 176.300 -0.029 0.000 0.971 62 D CA 1.595 55.621 54.000 0.043 0.000 0.867 62 D CB -0.516 40.315 40.800 0.053 0.000 0.929 62 D HN 0.500 nan 8.370 nan 0.000 0.492 63 T N -1.263 113.259 114.554 -0.053 0.000 2.915 63 T HA -0.095 4.254 4.350 -0.000 0.000 0.269 63 T C 1.879 176.432 174.700 -0.244 0.000 1.071 63 T CA 1.325 63.357 62.100 -0.113 0.000 1.132 63 T CB -0.182 68.631 68.868 -0.092 0.000 0.878 63 T HN 0.165 nan 8.240 nan 0.000 0.479 64 V N -3.545 116.169 119.914 -0.333 0.000 3.398 64 V HA 0.458 4.578 4.120 -0.000 0.000 0.298 64 V C 0.460 176.279 176.094 -0.458 0.000 1.496 64 V CA -0.922 60.996 62.300 -0.636 0.000 1.044 64 V CB -0.393 30.674 31.823 -1.259 0.000 0.880 64 V HN 0.206 nan 8.190 nan 0.000 0.443 65 K N 1.421 121.670 120.400 -0.251 0.000 2.524 65 K HA 0.336 4.656 4.320 -0.000 0.000 0.279 65 K C 1.414 177.890 176.600 -0.207 0.000 0.993 65 K CA 1.412 57.576 56.287 -0.206 0.000 1.030 65 K CB 0.250 32.737 32.500 -0.021 0.000 0.891 65 K HN 0.881 nan 8.250 nan 0.000 0.488 66 G N 3.610 112.265 108.800 -0.242 0.000 2.267 66 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.257 66 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.257 66 G C 0.925 175.747 174.900 -0.129 0.000 0.998 66 G CA 0.532 45.543 45.100 -0.149 0.000 0.620 66 G HN 0.729 nan 8.290 nan 0.000 0.529 67 R N -1.361 119.048 120.500 -0.153 0.000 2.191 67 R HA 0.362 4.702 4.340 -0.000 0.000 0.196 67 R C 0.239 176.665 176.300 0.209 0.000 0.991 67 R CA 0.286 56.380 56.100 -0.011 0.000 1.075 67 R CB 0.310 30.585 30.300 -0.042 0.000 1.040 67 R HN 0.267 nan 8.270 nan 0.000 0.526 68 F N 0.804 120.579 119.950 -0.292 0.000 2.458 68 F HA 0.410 4.937 4.527 0.000 0.000 0.330 68 F C 0.198 175.776 175.800 -0.370 0.000 1.082 68 F CA -1.064 56.772 58.000 -0.273 0.000 0.995 68 F CB 1.910 40.797 39.000 -0.189 0.000 1.170 68 F HN -0.305 nan 8.300 nan 0.000 0.478 69 T N 4.008 118.579 114.554 0.028 0.000 2.937 69 T HA 0.448 4.798 4.350 -0.000 0.000 0.297 69 T C -0.636 174.198 174.700 0.224 0.000 0.991 69 T CA -0.382 61.791 62.100 0.122 0.000 0.990 69 T CB 1.432 70.326 68.868 0.043 0.000 0.991 69 T HN 0.503 nan 8.240 nan 0.000 0.440 70 I N 3.802 124.624 120.570 0.420 0.000 2.385 70 I HA 0.674 4.844 4.170 -0.000 0.000 0.294 70 I C -0.008 176.261 176.117 0.254 0.000 0.988 70 I CA 0.081 61.587 61.300 0.344 0.000 1.265 70 I CB 0.681 38.901 38.000 0.366 0.000 1.388 70 I HN 0.792 nan 8.210 nan 0.000 0.480 71 S N 7.099 122.975 115.700 0.293 0.000 2.671 71 S HA 0.785 5.255 4.470 -0.000 0.000 0.277 71 S C -0.935 173.877 174.600 0.353 0.000 1.165 71 S CA -1.029 57.323 58.200 0.254 0.000 0.822 71 S CB 2.156 65.480 63.200 0.206 0.000 1.150 71 S HN 0.887 nan 8.310 nan 0.000 0.479 72 R N -0.191 120.495 120.500 0.311 0.000 2.680 72 R HA 0.666 5.006 4.340 -0.000 0.000 0.269 72 R C -2.345 174.155 176.300 0.334 0.000 1.026 72 R CA -0.693 55.617 56.100 0.350 0.000 0.889 72 R CB 1.487 31.953 30.300 0.278 0.000 1.241 72 R HN 0.584 nan 8.270 nan 0.000 0.463 73 D N 1.079 121.676 120.400 0.328 0.000 2.408 73 D HA 0.241 4.881 4.640 -0.000 0.000 0.261 73 D C -0.335 176.078 176.300 0.189 0.000 1.190 73 D CA -0.495 53.646 54.000 0.235 0.000 0.910 73 D CB 0.916 41.865 40.800 0.249 0.000 1.097 73 D HN 0.725 nan 8.370 nan 0.000 0.522 74 N N 1.537 120.386 118.700 0.248 0.000 2.272 74 N HA -0.185 4.555 4.740 -0.000 0.000 0.185 74 N C 1.643 177.229 175.510 0.126 0.000 1.014 74 N CA 1.075 54.305 53.050 0.301 0.000 0.870 74 N CB 0.338 38.950 38.487 0.209 0.000 0.975 74 N HN 0.421 nan 8.380 nan 0.000 0.433 75 A N 1.328 124.187 122.820 0.064 0.000 1.930 75 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 75 A C 1.820 179.380 177.584 -0.040 0.000 1.175 75 A CA 1.190 53.236 52.037 0.015 0.000 0.627 75 A CB -0.019 18.993 19.000 0.020 0.000 0.815 75 A HN 0.154 nan 8.150 nan 0.000 0.443 76 K N -0.312 120.049 120.400 -0.064 0.000 2.417 76 K HA 0.121 4.441 4.320 -0.000 0.000 0.196 76 K C -0.468 175.954 176.600 -0.296 0.000 1.023 76 K CA 0.038 56.250 56.287 -0.124 0.000 1.122 76 K CB -0.130 32.335 32.500 -0.057 0.000 0.850 76 K HN 0.563 nan 8.250 nan 0.000 0.521 77 N N 1.827 120.261 118.700 -0.444 0.000 2.714 77 N HA -0.146 4.594 4.740 -0.000 0.000 0.252 77 N C -1.131 173.633 175.510 -1.242 0.000 1.014 77 N CA 0.541 52.968 53.050 -1.039 0.000 0.735 77 N CB -0.788 37.303 38.487 -0.661 0.000 0.924 77 N HN 0.124 nan 8.380 nan 0.000 0.540 78 T N 0.823 114.782 114.554 -0.993 0.000 2.876 78 T HA 0.557 4.907 4.350 -0.000 0.000 0.289 78 T C -0.404 174.007 174.700 -0.481 0.000 1.014 78 T CA -0.586 61.090 62.100 -0.708 0.000 0.986 78 T CB 2.581 71.094 68.868 -0.590 0.000 1.021 78 T HN 0.166 nan 8.240 nan 0.000 0.458 79 L N 3.166 124.209 121.223 -0.299 0.000 2.334 79 L HA 0.735 5.075 4.340 -0.000 0.000 0.276 79 L C -1.762 175.074 176.870 -0.056 0.000 1.014 79 L CA -0.499 54.355 54.840 0.023 0.000 0.815 79 L CB 0.828 42.969 42.059 0.138 0.000 1.268 79 L HN 0.630 nan 8.230 nan 0.000 0.428 80 Y N 4.296 124.866 120.300 0.449 0.000 2.536 80 Y HA 0.705 5.255 4.550 -0.000 0.000 0.347 80 Y C -0.976 175.088 175.900 0.273 0.000 1.000 80 Y CA -0.919 57.393 58.100 0.352 0.000 1.051 80 Y CB 1.969 40.516 38.460 0.145 0.000 1.259 80 Y HN 0.469 nan 8.280 nan 0.000 0.468 81 L N 2.763 123.981 121.223 -0.008 0.000 2.457 81 L HA 0.468 4.808 4.340 -0.000 0.000 0.266 81 L C -1.134 175.484 176.870 -0.420 0.000 0.979 81 L CA -0.617 53.941 54.840 -0.469 0.000 0.857 81 L CB 1.451 42.625 42.059 -1.475 0.000 1.213 81 L HN 0.671 nan 8.230 nan 0.000 0.418 82 Q N 4.850 124.493 119.800 -0.262 0.000 2.314 82 Q HA 0.564 4.904 4.340 -0.000 0.000 0.257 82 Q C -1.311 174.447 176.000 -0.404 0.000 0.975 82 Q CA 0.386 56.027 55.803 -0.270 0.000 0.933 82 Q CB 0.992 29.640 28.738 -0.149 0.000 1.195 82 Q HN 0.684 nan 8.270 nan 0.000 0.426 83 M N 2.680 121.967 119.600 -0.522 0.000 2.205 83 M HA 0.454 4.934 4.480 -0.000 0.000 0.344 83 M C -0.662 175.480 176.300 -0.263 0.000 1.085 83 M CA -0.329 54.559 55.300 -0.686 0.000 1.001 83 M CB 2.024 34.040 32.600 -0.974 0.000 1.626 83 M HN 0.561 nan 8.290 nan 0.000 0.442 84 S N 1.121 116.792 115.700 -0.048 0.000 2.689 84 S HA 0.598 5.068 4.470 -0.000 0.000 0.306 84 S C -0.237 174.399 174.600 0.061 0.000 1.104 84 S CA -0.922 57.276 58.200 -0.004 0.000 0.973 84 S CB 1.570 64.767 63.200 -0.005 0.000 1.121 84 S HN 0.749 nan 8.310 nan 0.000 0.523 85 R N 0.639 121.151 120.500 0.021 0.000 3.109 85 R HA -0.166 4.174 4.340 -0.000 0.000 0.241 85 R C -0.752 175.579 176.300 0.052 0.000 0.882 85 R CA 0.143 56.258 56.100 0.024 0.000 0.604 85 R CB -1.899 28.409 30.300 0.014 0.000 1.040 85 R HN 0.443 nan 8.270 nan 0.000 0.480 86 L N 0.627 121.880 121.223 0.050 0.000 2.525 86 L HA -0.023 4.317 4.340 -0.000 0.000 0.278 86 L C 0.913 177.817 176.870 0.057 0.000 1.218 86 L CA 0.855 55.740 54.840 0.075 0.000 0.878 86 L CB 0.331 42.407 42.059 0.030 0.000 1.127 86 L HN 0.242 nan 8.230 nan 0.000 0.492 87 K N 0.905 121.350 120.400 0.074 0.000 2.281 87 K HA 0.233 4.553 4.320 -0.000 0.000 0.242 87 K C 0.667 177.301 176.600 0.057 0.000 0.971 87 K CA -0.624 55.693 56.287 0.049 0.000 0.834 87 K CB 1.851 34.372 32.500 0.034 0.000 1.181 87 K HN 0.450 nan 8.250 nan 0.000 0.435 88 S N 1.122 116.846 115.700 0.040 0.000 2.419 88 S HA -0.156 4.314 4.470 -0.000 0.000 0.235 88 S C 1.015 175.646 174.600 0.053 0.000 1.019 88 S CA 1.687 59.912 58.200 0.041 0.000 0.982 88 S CB -0.098 63.119 63.200 0.029 0.000 0.789 88 S HN 0.564 nan 8.310 nan 0.000 0.490 89 E N 1.059 121.289 120.200 0.050 0.000 2.338 89 E HA -0.032 4.318 4.350 -0.000 0.000 0.197 89 E C 1.262 177.914 176.600 0.086 0.000 1.007 89 E CA 0.910 57.340 56.400 0.051 0.000 0.849 89 E CB -0.110 29.608 29.700 0.030 0.000 0.774 89 E HN 0.525 nan 8.360 nan 0.000 0.506 90 D N 0.190 120.669 120.400 0.132 0.000 2.355 90 D HA -0.023 4.617 4.640 -0.000 0.000 0.218 90 D C -0.047 176.415 176.300 0.270 0.000 1.004 90 D CA 0.438 54.586 54.000 0.247 0.000 0.880 90 D CB -0.072 40.922 40.800 0.322 0.000 0.911 90 D HN 0.032 nan 8.370 nan 0.000 0.528 91 T N 1.490 116.142 114.554 0.163 0.000 2.867 91 T HA 0.419 4.769 4.350 -0.000 0.000 0.297 91 T C 0.289 175.071 174.700 0.136 0.000 0.989 91 T CA 0.103 62.292 62.100 0.148 0.000 1.159 91 T CB 0.802 69.721 68.868 0.085 0.000 0.928 91 T HN 0.187 nan 8.240 nan 0.000 0.538 92 A N 3.727 126.655 122.820 0.180 0.000 2.452 92 A HA 0.613 4.933 4.320 -0.000 0.000 0.294 92 A C -1.226 176.404 177.584 0.076 0.000 1.010 92 A CA -1.013 51.048 52.037 0.042 0.000 0.613 92 A CB 0.783 19.682 19.000 -0.168 0.000 1.363 92 A HN 0.681 nan 8.150 nan 0.000 0.463 93 M N 1.048 120.624 119.600 -0.039 0.000 2.146 93 M HA 0.661 5.141 4.480 -0.000 0.000 0.357 93 M C -1.845 174.336 176.300 -0.197 0.000 1.261 93 M CA 0.027 55.279 55.300 -0.081 0.000 1.106 93 M CB -0.167 32.346 32.600 -0.145 0.000 1.612 93 M HN 0.461 nan 8.290 nan 0.000 0.470 94 Y N 5.107 125.318 120.300 -0.149 0.000 2.331 94 Y HA 0.498 5.048 4.550 -0.000 0.000 0.338 94 Y C -1.258 174.674 175.900 0.054 0.000 0.992 94 Y CA -0.148 57.977 58.100 0.043 0.000 1.121 94 Y CB 0.892 39.411 38.460 0.099 0.000 1.184 94 Y HN 0.578 nan 8.280 nan 0.000 0.469 95 Y N 1.584 122.181 120.300 0.495 0.000 2.429 95 Y HA 0.546 5.096 4.550 -0.000 0.000 0.342 95 Y C 0.035 176.000 175.900 0.107 0.000 1.004 95 Y CA -1.321 56.984 58.100 0.342 0.000 1.075 95 Y CB 1.281 39.967 38.460 0.376 0.000 1.214 95 Y HN 0.632 nan 8.280 nan 0.000 0.455 96 c N 0.797 119.349 118.600 -0.081 0.000 2.370 96 c HA 0.998 5.567 4.570 -0.000 0.000 0.354 96 c C 0.171 174.122 174.090 -0.231 0.000 1.218 96 c CA -0.829 55.145 56.329 -0.592 0.000 2.154 96 c CB 0.140 42.129 42.510 -0.869 0.000 2.391 96 c HN 0.965 nan 8.230 nan 0.000 0.540 97 A N 2.260 124.950 122.820 -0.217 0.000 2.498 97 A HA 0.891 5.211 4.320 -0.000 0.000 0.298 97 A C -0.800 176.834 177.584 0.082 0.000 1.075 97 A CA -0.667 51.263 52.037 -0.177 0.000 0.714 97 A CB 1.382 20.079 19.000 -0.505 0.000 1.299 97 A HN 0.960 nan 8.150 nan 0.000 0.407 98 R N 0.671 121.213 120.500 0.069 0.000 2.562 98 R HA 0.572 4.912 4.340 -0.000 0.000 0.298 98 R C 0.032 176.424 176.300 0.154 0.000 0.961 98 R CA -0.195 55.943 56.100 0.062 0.000 0.881 98 R CB 1.912 32.041 30.300 -0.285 0.000 1.159 98 R HN 1.013 nan 8.270 nan 0.000 0.450 99 G N 1.901 110.857 108.800 0.261 0.000 2.451 99 G HA2 0.362 4.322 3.960 -0.000 0.000 0.303 99 G HA3 0.362 4.322 3.960 -0.000 0.000 0.303 99 G C -0.960 174.038 174.900 0.163 0.000 1.166 99 G CA -0.561 44.672 45.100 0.221 0.000 0.884 99 G HN 0.535 nan 8.290 nan 0.000 0.514 100 R N 1.113 121.686 120.500 0.123 0.000 2.422 100 R HA 0.532 4.872 4.340 -0.000 0.000 0.307 100 R C 0.927 177.289 176.300 0.104 0.000 1.004 100 R CA 0.702 56.894 56.100 0.153 0.000 0.882 100 R CB 0.493 30.883 30.300 0.151 0.000 1.164 100 R HN 1.303 nan 8.270 nan 0.000 0.489 101 G N 3.014 111.854 108.800 0.067 0.000 2.602 101 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.310 101 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.310 101 G C 0.043 174.924 174.900 -0.031 0.000 1.183 101 G CA 0.761 45.884 45.100 0.039 0.000 0.979 101 G HN 0.627 nan 8.290 nan 0.000 0.545 102 Y N 0.916 121.199 120.300 -0.028 0.000 2.466 102 Y HA 0.461 5.011 4.550 -0.000 0.000 0.272 102 Y C 1.631 177.534 175.900 0.005 0.000 1.169 102 Y CA 0.315 58.401 58.100 -0.024 0.000 1.285 102 Y CB 0.273 38.730 38.460 -0.004 0.000 1.078 102 Y HN 0.293 nan 8.280 nan 0.000 0.523 103 V N -0.330 119.661 119.914 0.129 0.000 2.546 103 V HA -0.060 4.060 4.120 -0.000 0.000 0.284 103 V C 0.428 176.509 176.094 -0.021 0.000 1.050 103 V CA -0.804 61.547 62.300 0.084 0.000 0.981 103 V CB 1.003 32.849 31.823 0.040 0.000 0.990 103 V HN 0.350 nan 8.190 nan 0.000 0.474 104 W N 2.803 123.806 121.300 -0.494 0.000 2.463 104 W HA 0.147 4.807 4.660 0.000 0.000 0.316 104 W C 1.042 176.989 176.519 -0.954 0.000 1.170 104 W CA 0.525 57.260 57.345 -1.017 0.000 1.355 104 W CB -0.278 28.084 29.460 -1.831 0.000 1.159 104 W HN 0.481 nan 8.180 nan 0.000 0.487 105 F N -0.047 119.844 119.950 -0.097 0.000 2.344 105 F HA 0.521 5.048 4.527 -0.000 0.000 0.344 105 F C 1.118 176.879 175.800 -0.065 0.000 1.140 105 F CA -0.457 57.389 58.000 -0.257 0.000 1.256 105 F CB -0.186 38.556 39.000 -0.429 0.000 1.573 105 F HN -0.110 nan 8.300 nan 0.000 0.547 106 A N 1.198 124.020 122.820 0.002 0.000 1.898 106 A HA 0.035 4.355 4.320 -0.000 0.000 0.214 106 A C -0.068 177.243 177.584 -0.456 0.000 1.183 106 A CA 1.116 53.030 52.037 -0.206 0.000 0.622 106 A CB -0.202 18.667 19.000 -0.219 0.000 0.824 106 A HN 0.535 nan 8.150 nan 0.000 0.444 107 Y N -2.567 117.761 120.300 0.047 0.000 2.391 107 Y HA 0.505 5.055 4.550 0.000 0.000 0.341 107 Y C -0.975 174.965 175.900 0.067 0.000 0.965 107 Y CA -1.023 57.127 58.100 0.084 0.000 1.067 107 Y CB 1.213 39.616 38.460 -0.095 0.000 1.199 107 Y HN 0.285 nan 8.280 nan 0.000 0.450 108 W N 1.123 122.479 121.300 0.093 0.000 2.689 108 W HA 0.716 5.376 4.660 -0.000 0.000 0.340 108 W C 0.458 177.040 176.519 0.106 0.000 1.060 108 W CA -1.122 56.251 57.345 0.048 0.000 1.218 108 W CB 1.346 30.735 29.460 -0.119 0.000 1.410 108 W HN 0.687 nan 8.180 nan 0.000 0.528 109 G N 0.515 109.543 108.800 0.380 0.000 2.508 109 G HA2 0.078 4.038 3.960 -0.000 0.000 0.278 109 G HA3 0.078 4.038 3.960 -0.000 0.000 0.278 109 G C 0.408 175.553 174.900 0.407 0.000 1.389 109 G CA -0.168 45.123 45.100 0.320 0.000 1.050 109 G HN 0.426 nan 8.290 nan 0.000 0.522 110 Q N -0.597 119.392 119.800 0.315 0.000 2.331 110 Q HA 0.193 4.533 4.340 -0.000 0.000 0.203 110 Q C 1.154 177.355 176.000 0.335 0.000 0.944 110 Q CA 1.038 57.020 55.803 0.297 0.000 0.892 110 Q CB -0.088 28.756 28.738 0.178 0.000 0.983 110 Q HN 1.172 nan 8.270 nan 0.000 0.482 111 G N 0.240 109.180 108.800 0.232 0.000 2.719 111 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 111 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 111 G C -0.796 174.079 174.900 -0.042 0.000 1.201 111 G CA -0.030 44.964 45.100 -0.178 0.000 0.768 111 G HN 0.155 nan 8.290 nan 0.000 0.629 112 T N 0.794 115.335 114.554 -0.023 0.000 2.921 112 T HA 0.696 5.046 4.350 -0.000 0.000 0.297 112 T C 0.304 175.036 174.700 0.054 0.000 1.013 112 T CA 0.399 62.523 62.100 0.040 0.000 0.990 112 T CB 1.153 70.070 68.868 0.081 0.000 1.023 112 T HN 1.026 nan 8.240 nan 0.000 0.447 113 T N 3.980 118.557 114.554 0.039 0.000 2.794 113 T HA 0.485 4.835 4.350 -0.000 0.000 0.296 113 T C -0.150 174.584 174.700 0.057 0.000 0.949 113 T CA -0.426 61.714 62.100 0.066 0.000 1.101 113 T CB 0.859 69.751 68.868 0.041 0.000 0.905 113 T HN 0.453 nan 8.240 nan 0.000 0.516 114 V N 4.167 124.148 119.914 0.112 0.000 2.384 114 V HA 0.414 4.534 4.120 -0.000 0.000 0.287 114 V C 0.224 176.361 176.094 0.072 0.000 1.020 114 V CA -0.666 61.649 62.300 0.025 0.000 0.850 114 V CB 1.781 33.533 31.823 -0.117 0.000 0.987 114 V HN 0.972 nan 8.190 nan 0.000 0.436 115 T N 4.694 119.265 114.554 0.029 0.000 2.809 115 T HA 0.458 4.808 4.350 -0.000 0.000 0.296 115 T C -0.344 174.368 174.700 0.021 0.000 1.015 115 T CA -0.325 61.796 62.100 0.035 0.000 0.954 115 T CB 1.315 70.198 68.868 0.024 0.000 0.950 115 T HN 0.316 nan 8.240 nan 0.000 0.450 116 V N 3.372 123.306 119.914 0.033 0.000 2.328 116 V HA 0.463 4.583 4.120 -0.000 0.000 0.278 116 V C 0.386 176.493 176.094 0.022 0.000 1.021 116 V CA -0.620 61.694 62.300 0.023 0.000 0.838 116 V CB 1.319 33.164 31.823 0.037 0.000 0.999 116 V HN 0.859 nan 8.190 nan 0.000 0.447 117 S N 4.177 119.885 115.700 0.013 0.000 2.442 117 S HA 0.827 5.297 4.470 -0.000 0.000 0.297 117 S C -0.067 174.539 174.600 0.010 0.000 1.131 117 S CA -0.122 58.086 58.200 0.013 0.000 1.092 117 S CB 0.703 63.909 63.200 0.010 0.000 0.998 117 S HN 1.079 nan 8.310 nan 0.000 0.478 118 S N 0.000 115.707 115.700 0.012 0.000 2.498 118 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 118 S CA 0.000 58.206 58.200 0.010 0.000 1.107 118 S CB 0.000 63.207 63.200 0.011 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517