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 1oaq_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQR PGRGLEWIGR DATA SEQUENCE IDPNGGGTKY NEKFKSKATL TVDKPSSTAY MQLSSLTSED SAVYYcARMW DATA SEQUENCE YYGTYYFDYW GQGTTLTVSS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.521 176.600 -0.132 0.000 1.382 1 E CA 0.000 56.361 56.400 -0.064 0.000 0.976 1 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 2 V N 3.967 123.691 119.914 -0.317 0.000 2.572 2 V HA 0.175 4.297 4.120 0.003 0.000 0.291 2 V C 0.076 175.978 176.094 -0.320 0.000 1.039 2 V CA 0.418 62.446 62.300 -0.453 0.000 1.055 2 V CB 1.058 32.165 31.823 -1.193 0.000 0.969 2 V HN 0.551 nan 8.190 nan 0.000 0.482 3 Q N 4.728 124.460 119.800 -0.113 0.000 2.359 3 Q HA 0.628 4.969 4.340 0.003 0.000 0.274 3 Q C -1.435 174.584 176.000 0.032 0.000 1.074 3 Q CA -0.736 55.052 55.803 -0.024 0.000 0.810 3 Q CB 3.011 31.741 28.738 -0.013 0.000 1.342 3 Q HN 0.590 nan 8.270 nan 0.000 0.427 4 L N 2.627 123.885 121.223 0.059 0.000 2.345 4 L HA 0.361 4.703 4.340 0.003 0.000 0.274 4 L C -0.760 176.133 176.870 0.038 0.000 0.999 4 L CA -0.716 54.156 54.840 0.053 0.000 0.849 4 L CB 1.627 43.723 42.059 0.061 0.000 1.220 4 L HN 0.474 nan 8.230 nan 0.000 0.422 5 Q N 3.523 123.329 119.800 0.011 0.000 2.368 5 Q HA 0.324 4.666 4.340 0.003 0.000 0.256 5 Q C -0.866 175.141 176.000 0.012 0.000 0.980 5 Q CA -0.108 55.703 55.803 0.013 0.000 0.887 5 Q CB 1.182 29.919 28.738 -0.002 0.000 1.221 5 Q HN 0.482 nan 8.270 nan 0.000 0.458 6 Q N 1.308 121.127 119.800 0.031 0.000 2.221 6 Q HA 0.495 4.837 4.340 0.003 0.000 0.242 6 Q C -0.133 175.899 176.000 0.053 0.000 0.940 6 Q CA -0.574 55.259 55.803 0.049 0.000 0.896 6 Q CB 1.341 30.112 28.738 0.054 0.000 1.226 6 Q HN 0.862 nan 8.270 nan 0.000 0.463 7 S N -0.288 115.457 115.700 0.075 0.000 2.634 7 S HA 0.492 4.964 4.470 0.003 0.000 0.261 7 S C 0.411 175.044 174.600 0.056 0.000 1.271 7 S CA -0.616 57.624 58.200 0.066 0.000 0.985 7 S CB 0.653 63.904 63.200 0.084 0.000 0.968 7 S HN 0.689 nan 8.310 nan 0.000 0.568 8 G N -0.528 108.300 108.800 0.048 0.000 2.539 8 G HA2 0.533 4.494 3.960 0.003 0.000 0.258 8 G HA3 0.533 4.494 3.960 0.003 0.000 0.258 8 G C 0.162 175.088 174.900 0.042 0.000 1.202 8 G CA -0.533 44.591 45.100 0.040 0.000 0.851 8 G HN 1.166 nan 8.290 nan 0.000 0.556 9 A N 0.623 123.466 122.820 0.038 0.000 2.520 9 A HA 0.421 4.743 4.320 0.003 0.000 0.235 9 A C 0.391 177.998 177.584 0.040 0.000 1.065 9 A CA 0.308 52.370 52.037 0.042 0.000 0.764 9 A CB 0.197 19.218 19.000 0.036 0.000 1.002 9 A HN 0.576 nan 8.150 nan 0.000 0.502 10 E N 0.232 120.460 120.200 0.046 0.000 2.238 10 E HA 0.527 4.879 4.350 0.003 0.000 0.267 10 E C -1.650 174.975 176.600 0.040 0.000 0.887 10 E CA -0.743 55.679 56.400 0.038 0.000 0.769 10 E CB 2.127 31.846 29.700 0.032 0.000 1.187 10 E HN 0.450 nan 8.360 nan 0.000 0.416 11 L N 3.295 124.536 121.223 0.031 0.000 2.406 11 L HA 0.414 4.755 4.340 0.003 0.000 0.270 11 L C -1.144 175.739 176.870 0.023 0.000 0.982 11 L CA -0.804 54.054 54.840 0.030 0.000 0.843 11 L CB 1.442 43.517 42.059 0.026 0.000 1.225 11 L HN 0.364 nan 8.230 nan 0.000 0.412 12 V N 1.403 121.331 119.914 0.023 0.000 3.130 12 V HA 0.662 4.784 4.120 0.003 0.000 0.310 12 V C -0.369 175.735 176.094 0.016 0.000 1.158 12 V CA -1.073 61.236 62.300 0.016 0.000 1.029 12 V CB 1.943 33.772 31.823 0.010 0.000 1.057 12 V HN 0.670 nan 8.190 nan 0.000 0.436 13 K N 1.804 122.210 120.400 0.011 0.000 2.154 13 K HA 0.470 4.792 4.320 0.003 0.000 0.264 13 K C -2.567 174.039 176.600 0.010 0.000 1.008 13 K CA -1.565 54.728 56.287 0.010 0.000 0.937 13 K CB 0.846 33.350 32.500 0.006 0.000 1.002 13 K HN 0.541 nan 8.250 nan 0.000 0.469 14 P HA -0.093 nan 4.420 nan 0.000 0.265 14 P C 0.547 177.849 177.300 0.003 0.000 1.187 14 P CA 0.908 64.014 63.100 0.009 0.000 0.766 14 P CB 0.467 32.173 31.700 0.010 0.000 0.820 15 G N 0.995 109.795 108.800 0.000 0.000 2.234 15 G HA2 -0.177 3.784 3.960 0.003 0.000 0.235 15 G HA3 -0.177 3.784 3.960 0.003 0.000 0.235 15 G C 0.516 175.411 174.900 -0.010 0.000 0.997 15 G CA 0.103 45.200 45.100 -0.006 0.000 0.623 15 G HN 0.850 nan 8.290 nan 0.000 0.514 16 A N 0.028 122.843 122.820 -0.008 0.000 2.267 16 A HA 0.836 5.158 4.320 0.003 0.000 0.271 16 A C 0.853 178.425 177.584 -0.020 0.000 1.131 16 A CA 1.080 53.109 52.037 -0.013 0.000 0.818 16 A CB 0.548 19.543 19.000 -0.009 0.000 1.118 16 A HN 2.021 nan 8.150 nan 0.000 0.501 17 S N -1.463 114.220 115.700 -0.028 0.000 2.568 17 S HA 0.759 5.231 4.470 0.003 0.000 0.293 17 S C -0.547 174.027 174.600 -0.045 0.000 1.089 17 S CA 0.020 58.195 58.200 -0.041 0.000 0.945 17 S CB 1.143 64.315 63.200 -0.047 0.000 1.077 17 S HN 2.062 nan 8.310 nan 0.000 0.485 18 V N -1.272 118.603 119.914 -0.064 0.000 3.007 18 V HA 0.783 4.904 4.120 0.003 0.000 0.311 18 V C -1.029 175.011 176.094 -0.090 0.000 1.120 18 V CA -0.972 61.290 62.300 -0.064 0.000 0.980 18 V CB 1.744 33.532 31.823 -0.059 0.000 1.033 18 V HN 1.134 nan 8.190 nan 0.000 0.429 19 K N 3.065 123.426 120.400 -0.064 0.000 2.450 19 K HA 0.693 5.015 4.320 0.003 0.000 0.257 19 K C -1.363 175.237 176.600 -0.001 0.000 0.953 19 K CA -0.683 55.571 56.287 -0.056 0.000 0.844 19 K CB 1.464 33.935 32.500 -0.048 0.000 1.103 19 K HN 0.855 nan 8.250 nan 0.000 0.429 20 L N 2.639 123.839 121.223 -0.039 0.000 2.360 20 L HA 0.485 4.826 4.340 0.003 0.000 0.271 20 L C 0.227 177.195 176.870 0.163 0.000 1.057 20 L CA -0.772 54.093 54.840 0.041 0.000 0.803 20 L CB 1.707 43.758 42.059 -0.013 0.000 1.207 20 L HN 0.717 nan 8.230 nan 0.000 0.445 21 S N 0.278 116.108 115.700 0.216 0.000 2.599 21 S HA 0.623 5.095 4.470 0.003 0.000 0.294 21 S C -0.900 173.806 174.600 0.176 0.000 1.094 21 S CA -0.790 57.494 58.200 0.140 0.000 0.931 21 S CB 2.049 65.259 63.200 0.017 0.000 1.093 21 S HN 0.745 nan 8.310 nan 0.000 0.488 22 c N 2.535 121.167 118.600 0.053 0.000 2.919 22 c HA 0.606 5.178 4.570 0.003 0.000 0.337 22 c C -0.632 173.407 174.090 -0.084 0.000 1.039 22 c CA -0.512 55.813 56.329 -0.007 0.000 1.373 22 c CB -0.494 41.957 42.510 -0.098 0.000 1.843 22 c HN 1.083 nan 8.230 nan 0.000 0.493 23 K N 4.291 124.633 120.400 -0.097 0.000 2.248 23 K HA 0.705 5.027 4.320 0.003 0.000 0.281 23 K C 0.094 176.624 176.600 -0.117 0.000 1.054 23 K CA -0.014 56.182 56.287 -0.153 0.000 0.903 23 K CB 1.076 33.495 32.500 -0.134 0.000 1.077 23 K HN 0.835 nan 8.250 nan 0.000 0.474 24 A N 3.018 125.732 122.820 -0.177 0.000 2.306 24 A HA 0.550 4.871 4.320 0.003 0.000 0.314 24 A C -0.729 176.715 177.584 -0.233 0.000 1.164 24 A CA -0.491 51.479 52.037 -0.112 0.000 0.822 24 A CB 0.784 19.771 19.000 -0.022 0.000 1.130 24 A HN 0.826 nan 8.150 nan 0.000 0.496 25 S N 0.151 115.761 115.700 -0.149 0.000 2.579 25 S HA 0.741 5.212 4.470 0.003 0.000 0.272 25 S C 0.379 174.930 174.600 -0.082 0.000 1.141 25 S CA 0.054 58.157 58.200 -0.163 0.000 0.843 25 S CB 1.244 64.381 63.200 -0.106 0.000 1.122 25 S HN 2.588 nan 8.310 nan 0.000 0.468 26 G N 0.066 108.818 108.800 -0.080 0.000 2.157 26 G HA2 -0.099 3.863 3.960 0.003 0.000 0.248 26 G HA3 -0.099 3.863 3.960 0.003 0.000 0.248 26 G C -0.304 174.650 174.900 0.091 0.000 0.979 26 G CA 0.897 45.992 45.100 -0.009 0.000 0.650 26 G HN 2.134 nan 8.290 nan 0.000 0.529 27 Y N -2.849 117.409 120.300 -0.069 0.000 2.750 27 Y HA 0.680 5.231 4.550 0.002 0.000 0.335 27 Y C -0.073 175.874 175.900 0.078 0.000 1.252 27 Y CA -0.846 57.238 58.100 -0.028 0.000 1.064 27 Y CB 0.249 38.608 38.460 -0.169 0.000 1.321 27 Y HN 0.156 nan 8.280 nan 0.000 0.451 28 T N 3.641 118.387 114.554 0.320 0.000 2.775 28 T HA 0.063 4.414 4.350 0.003 0.000 0.287 28 T C 0.532 175.428 174.700 0.326 0.000 0.909 28 T CA -0.000 62.258 62.100 0.263 0.000 1.081 28 T CB -0.319 68.742 68.868 0.321 0.000 0.891 28 T HN 0.607 nan 8.240 nan 0.000 0.544 29 F N 4.064 123.932 119.950 -0.138 0.000 2.120 29 F HA -0.194 4.334 4.527 0.002 0.000 0.300 29 F C 2.521 178.399 175.800 0.131 0.000 1.095 29 F CA 2.061 59.980 58.000 -0.135 0.000 1.249 29 F CB -0.719 38.161 39.000 -0.200 0.000 0.995 29 F HN 0.587 nan 8.300 nan 0.000 0.480 30 T N -3.411 111.155 114.554 0.019 0.000 3.163 30 T HA -0.014 4.338 4.350 0.003 0.000 0.260 30 T C 1.765 176.383 174.700 -0.137 0.000 1.156 30 T CA 0.992 62.999 62.100 -0.155 0.000 1.072 30 T CB -0.456 68.356 68.868 -0.094 0.000 0.937 30 T HN 0.192 nan 8.240 nan 0.000 0.528 31 S N 0.191 115.974 115.700 0.138 0.000 2.556 31 S HA 0.310 4.781 4.470 0.003 0.000 0.216 31 S C -0.781 173.841 174.600 0.037 0.000 0.970 31 S CA -0.473 57.819 58.200 0.154 0.000 0.912 31 S CB -0.119 63.347 63.200 0.443 0.000 0.790 31 S HN 0.610 nan 8.310 nan 0.000 0.504 32 Y N -0.336 120.027 120.300 0.105 0.000 2.373 32 Y HA 0.385 4.937 4.550 0.002 0.000 0.336 32 Y C -0.552 175.370 175.900 0.037 0.000 0.979 32 Y CA -2.018 56.191 58.100 0.183 0.000 1.080 32 Y CB 0.483 39.105 38.460 0.270 0.000 1.190 32 Y HN 0.144 nan 8.280 nan 0.000 0.446 33 W N 3.991 125.408 121.300 0.195 0.000 2.274 33 W HA 0.206 4.867 4.660 0.003 0.000 0.345 33 W C 0.171 176.803 176.519 0.188 0.000 1.265 33 W CA -0.033 57.394 57.345 0.136 0.000 1.293 33 W CB 0.243 29.799 29.460 0.160 0.000 1.175 33 W HN 0.323 nan 8.180 nan 0.000 0.577 34 M N 3.233 123.041 119.600 0.346 0.000 2.167 34 M HA 0.297 4.778 4.480 0.003 0.000 0.333 34 M C -1.234 175.168 176.300 0.170 0.000 1.030 34 M CA -0.563 54.871 55.300 0.224 0.000 0.963 34 M CB 0.521 33.199 32.600 0.129 0.000 1.589 34 M HN 0.353 nan 8.290 nan 0.000 0.431 35 H N 2.649 121.745 119.070 0.045 0.000 2.479 35 H HA 0.607 5.164 4.556 0.002 0.000 0.335 35 H C -1.615 173.561 175.328 -0.253 0.000 1.142 35 H CA 0.320 56.408 56.048 0.065 0.000 1.234 35 H CB 1.016 30.964 29.762 0.309 0.000 1.503 35 H HN 0.692 nan 8.280 nan 0.000 0.510 36 W N 1.737 123.003 121.300 -0.057 0.000 2.702 36 W HA 0.607 5.268 4.660 0.002 0.000 0.331 36 W C -1.180 175.280 176.519 -0.099 0.000 1.049 36 W CA -0.574 56.724 57.345 -0.077 0.000 1.230 36 W CB 1.502 30.897 29.460 -0.107 0.000 1.408 36 W HN 0.237 nan 8.180 nan 0.000 0.492 37 V N 2.682 122.761 119.914 0.276 0.000 2.841 37 V HA 0.432 4.554 4.120 0.003 0.000 0.310 37 V C -0.646 175.627 176.094 0.298 0.000 1.090 37 V CA -1.624 60.828 62.300 0.253 0.000 0.930 37 V CB 1.967 33.955 31.823 0.276 0.000 1.014 37 V HN 0.417 nan 8.190 nan 0.000 0.425 38 K N 3.282 123.777 120.400 0.159 0.000 2.235 38 K HA 0.520 4.841 4.320 0.003 0.000 0.266 38 K C -0.739 175.882 176.600 0.036 0.000 0.980 38 K CA -0.493 55.773 56.287 -0.035 0.000 0.849 38 K CB 1.416 33.916 32.500 0.000 0.000 1.098 38 K HN 0.780 nan 8.250 nan 0.000 0.445 39 Q N 5.224 125.015 119.800 -0.014 0.000 2.357 39 Q HA 0.287 4.628 4.340 0.003 0.000 0.266 39 Q C -1.282 174.715 176.000 -0.005 0.000 1.021 39 Q CA -0.687 55.153 55.803 0.062 0.000 0.784 39 Q CB 1.150 30.003 28.738 0.192 0.000 1.243 39 Q HN 0.589 nan 8.270 nan 0.000 0.465 40 R N 4.202 124.713 120.500 0.019 0.000 2.621 40 R HA 0.464 4.805 4.340 0.003 0.000 0.292 40 R C -2.590 173.728 176.300 0.030 0.000 0.969 40 R CA -2.027 54.084 56.100 0.018 0.000 0.887 40 R CB 1.862 32.180 30.300 0.031 0.000 1.180 40 R HN 0.492 nan 8.270 nan 0.000 0.450 41 P HA -0.027 nan 4.420 nan 0.000 0.262 41 P C 0.666 177.982 177.300 0.026 0.000 1.182 41 P CA 1.026 64.141 63.100 0.024 0.000 0.761 41 P CB 0.596 32.308 31.700 0.021 0.000 0.795 42 G N 3.021 111.835 108.800 0.023 0.000 2.225 42 G HA2 -0.249 3.712 3.960 0.003 0.000 0.254 42 G HA3 -0.249 3.712 3.960 0.003 0.000 0.254 42 G C 0.857 175.777 174.900 0.033 0.000 0.988 42 G CA -0.294 44.821 45.100 0.025 0.000 0.625 42 G HN 0.524 nan 8.290 nan 0.000 0.527 43 R N 0.505 121.030 120.500 0.041 0.000 2.629 43 R HA 0.434 4.776 4.340 0.003 0.000 0.386 43 R C 1.655 177.994 176.300 0.064 0.000 1.071 43 R CA 0.801 56.935 56.100 0.057 0.000 1.104 43 R CB -0.041 30.301 30.300 0.071 0.000 1.370 43 R HN 1.361 nan 8.270 nan 0.000 0.574 44 G N 1.734 110.561 108.800 0.045 0.000 2.634 44 G HA2 -0.336 3.626 3.960 0.003 0.000 0.309 44 G HA3 -0.336 3.626 3.960 0.003 0.000 0.309 44 G C -0.164 174.769 174.900 0.055 0.000 1.265 44 G CA 0.120 45.243 45.100 0.038 0.000 0.998 44 G HN 0.237 nan 8.290 nan 0.000 0.551 45 L N 0.658 121.925 121.223 0.074 0.000 2.325 45 L HA 0.691 5.033 4.340 0.003 0.000 0.278 45 L C 0.123 177.097 176.870 0.174 0.000 1.023 45 L CA -0.484 54.428 54.840 0.120 0.000 0.811 45 L CB 1.955 44.086 42.059 0.120 0.000 1.249 45 L HN 0.731 nan 8.230 nan 0.000 0.431 46 E N 1.716 122.042 120.200 0.211 0.000 2.191 46 E HA 0.171 4.523 4.350 0.003 0.000 0.263 46 E C -1.576 175.207 176.600 0.305 0.000 0.881 46 E CA -0.764 55.801 56.400 0.275 0.000 0.757 46 E CB 1.444 31.328 29.700 0.307 0.000 1.147 46 E HN 0.439 nan 8.360 nan 0.000 0.414 47 W N 6.226 127.618 121.300 0.154 0.000 2.253 47 W HA 0.200 4.861 4.660 0.002 0.000 0.322 47 W C 0.074 176.611 176.519 0.031 0.000 1.342 47 W CA -0.022 57.403 57.345 0.133 0.000 1.218 47 W CB 0.481 30.047 29.460 0.176 0.000 1.205 47 W HN 0.676 nan 8.180 nan 0.000 0.551 48 I N 4.182 124.460 120.570 -0.485 0.000 2.556 48 I HA 0.311 4.483 4.170 0.003 0.000 0.251 48 I C 1.452 177.093 176.117 -0.792 0.000 1.105 48 I CA 1.032 61.899 61.300 -0.721 0.000 1.436 48 I CB -0.447 37.193 38.000 -0.599 0.000 1.139 48 I HN 0.562 nan 8.210 nan 0.000 0.438 49 G N 0.730 108.678 108.800 -1.420 0.000 2.315 49 G HA2 0.387 4.348 3.960 0.003 0.000 0.294 49 G HA3 0.387 4.348 3.960 0.003 0.000 0.294 49 G C -1.574 172.712 174.900 -1.024 0.000 1.300 49 G CA -0.886 43.218 45.100 -1.660 0.000 0.843 49 G HN 0.247 nan 8.290 nan 0.000 0.527 50 R N -1.230 118.919 120.500 -0.585 0.000 2.808 50 R HA 0.871 5.212 4.340 0.003 0.000 0.272 50 R C -1.472 174.792 176.300 -0.060 0.000 0.995 50 R CA -1.029 54.913 56.100 -0.262 0.000 0.917 50 R CB 2.296 32.313 30.300 -0.473 0.000 1.217 50 R HN 0.847 nan 8.270 nan 0.000 0.471 51 I N 0.965 121.626 120.570 0.152 0.000 2.647 51 I HA 0.280 4.452 4.170 0.003 0.000 0.295 51 I C -1.401 174.864 176.117 0.247 0.000 1.078 51 I CA -0.878 60.534 61.300 0.187 0.000 1.048 51 I CB 2.402 40.474 38.000 0.121 0.000 1.239 51 I HN 0.754 nan 8.210 nan 0.000 0.421 52 D N 8.418 128.845 120.400 0.046 0.000 2.347 52 D HA 0.321 4.963 4.640 0.003 0.000 0.235 52 D C -1.998 174.121 176.300 -0.302 0.000 1.149 52 D CA -2.354 51.391 54.000 -0.425 0.000 0.850 52 D CB 1.793 42.200 40.800 -0.655 0.000 1.061 52 D HN 0.227 nan 8.370 nan 0.000 0.487 53 P HA -0.050 nan 4.420 nan 0.000 0.225 53 P C 0.050 177.191 177.300 -0.265 0.000 1.148 53 P CA 0.431 63.315 63.100 -0.360 0.000 0.779 53 P CB 0.170 31.352 31.700 -0.865 0.000 0.780 54 N N 0.231 118.729 118.700 -0.336 0.000 2.868 54 N HA 0.267 5.009 4.740 0.003 0.000 0.252 54 N C 1.072 176.458 175.510 -0.208 0.000 1.130 54 N CA 0.490 53.383 53.050 -0.262 0.000 1.026 54 N CB -0.789 37.481 38.487 -0.362 0.000 1.335 54 N HN 0.113 nan 8.380 nan 0.000 0.516 55 G N 0.805 109.535 108.800 -0.116 0.000 2.231 55 G HA2 -0.181 3.780 3.960 0.003 0.000 0.206 55 G HA3 -0.181 3.780 3.960 0.003 0.000 0.206 55 G C 0.720 175.597 174.900 -0.037 0.000 0.996 55 G CA 0.027 45.084 45.100 -0.071 0.000 0.645 55 G HN 1.056 nan 8.290 nan 0.000 0.498 56 G N -0.198 108.574 108.800 -0.046 0.000 2.153 56 G HA2 0.207 4.168 3.960 0.003 0.000 0.252 56 G HA3 0.207 4.168 3.960 0.003 0.000 0.252 56 G C 1.255 176.167 174.900 0.020 0.000 0.994 56 G CA 1.025 46.126 45.100 0.002 0.000 0.698 56 G HN 2.076 nan 8.290 nan 0.000 0.521 57 G N 0.146 108.952 108.800 0.010 0.000 2.398 57 G HA2 0.605 4.567 3.960 0.003 0.000 0.246 57 G HA3 0.605 4.567 3.960 0.003 0.000 0.246 57 G C 0.466 175.422 174.900 0.093 0.000 1.289 57 G CA 1.005 46.140 45.100 0.058 0.000 0.869 57 G HN 1.358 nan 8.290 nan 0.000 0.543 58 T N -1.117 113.474 114.554 0.061 0.000 2.932 58 T HA 0.725 5.077 4.350 0.003 0.000 0.289 58 T C -0.566 174.098 174.700 -0.061 0.000 1.039 58 T CA -1.082 60.980 62.100 -0.064 0.000 1.024 58 T CB 2.479 71.221 68.868 -0.209 0.000 1.090 58 T HN 0.469 nan 8.240 nan 0.000 0.496 59 K N 0.951 121.231 120.400 -0.200 0.000 2.507 59 K HA 0.567 4.888 4.320 0.003 0.000 0.251 59 K C -2.190 174.230 176.600 -0.299 0.000 0.943 59 K CA -0.777 55.466 56.287 -0.074 0.000 0.794 59 K CB 1.075 33.636 32.500 0.101 0.000 1.188 59 K HN 0.732 nan 8.250 nan 0.000 0.428 60 Y N 1.590 121.920 120.300 0.051 0.000 2.446 60 Y HA 0.382 4.934 4.550 0.003 0.000 0.338 60 Y C 0.600 176.609 175.900 0.181 0.000 1.055 60 Y CA -0.953 57.136 58.100 -0.018 0.000 1.101 60 Y CB 1.383 39.862 38.460 0.032 0.000 1.221 60 Y HN 0.593 nan 8.280 nan 0.000 0.460 61 N N 2.634 121.557 118.700 0.370 0.000 2.411 61 N HA -0.104 4.638 4.740 0.003 0.000 0.261 61 N C 1.048 176.796 175.510 0.396 0.000 1.248 61 N CA 0.442 53.797 53.050 0.507 0.000 0.885 61 N CB 0.634 39.491 38.487 0.616 0.000 1.062 61 N HN 0.904 nan 8.380 nan 0.000 0.471 62 E N 3.297 123.665 120.200 0.280 0.000 2.209 62 E HA -0.298 4.053 4.350 0.003 0.000 0.196 62 E C 1.211 177.867 176.600 0.094 0.000 0.993 62 E CA 1.153 57.654 56.400 0.169 0.000 0.819 62 E CB -0.121 29.651 29.700 0.120 0.000 0.745 62 E HN 0.679 nan 8.360 nan 0.000 0.477 63 K N 0.117 120.566 120.400 0.081 0.000 2.211 63 K HA -0.133 4.188 4.320 0.003 0.000 0.204 63 K C 0.789 177.188 176.600 -0.336 0.000 1.047 63 K CA 1.315 57.520 56.287 -0.135 0.000 0.935 63 K CB -0.085 32.296 32.500 -0.199 0.000 0.728 63 K HN 0.192 nan 8.250 nan 0.000 0.452 64 F N 0.461 120.438 119.950 0.046 0.000 2.678 64 F HA 0.174 4.704 4.527 0.004 0.000 0.305 64 F C 1.622 177.327 175.800 -0.159 0.000 1.090 64 F CA -0.255 57.741 58.000 -0.007 0.000 1.272 64 F CB 0.414 39.450 39.000 0.061 0.000 1.060 64 F HN -0.012 nan 8.300 nan 0.000 0.576 65 K N 0.747 121.119 120.400 -0.047 0.000 2.074 65 K HA -0.190 4.132 4.320 0.003 0.000 0.209 65 K C 1.572 178.003 176.600 -0.281 0.000 1.048 65 K CA 2.163 58.285 56.287 -0.276 0.000 0.926 65 K CB -0.529 31.906 32.500 -0.109 0.000 0.713 65 K HN 0.220 nan 8.250 nan 0.000 0.444 66 S N -1.001 114.607 115.700 -0.154 0.000 2.634 66 S HA 0.183 4.654 4.470 0.003 0.000 0.221 66 S C 1.328 175.867 174.600 -0.102 0.000 0.952 66 S CA 0.007 58.133 58.200 -0.124 0.000 0.930 66 S CB 0.621 63.770 63.200 -0.086 0.000 0.780 66 S HN 0.338 nan 8.310 nan 0.000 0.498 67 K N 1.853 122.200 120.400 -0.088 0.000 2.362 67 K HA 0.542 4.863 4.320 0.003 0.000 0.203 67 K C 0.359 176.939 176.600 -0.033 0.000 1.198 67 K CA 0.702 56.975 56.287 -0.024 0.000 0.908 67 K CB 0.180 32.718 32.500 0.063 0.000 1.236 67 K HN 0.303 nan 8.250 nan 0.000 0.487 68 A N 0.245 123.039 122.820 -0.043 0.000 2.325 68 A HA 0.668 4.990 4.320 0.003 0.000 0.333 68 A C -1.011 176.511 177.584 -0.105 0.000 1.155 68 A CA -0.449 51.552 52.037 -0.060 0.000 0.814 68 A CB 1.206 20.222 19.000 0.026 0.000 1.206 68 A HN 0.181 nan 8.150 nan 0.000 0.482 69 T N 2.945 117.463 114.554 -0.060 0.000 2.864 69 T HA 0.484 4.835 4.350 0.003 0.000 0.299 69 T C -0.578 174.120 174.700 -0.003 0.000 1.011 69 T CA -0.124 61.983 62.100 0.012 0.000 0.975 69 T CB 0.310 69.153 68.868 -0.041 0.000 0.962 69 T HN 0.466 nan 8.240 nan 0.000 0.448 70 L N 4.106 125.387 121.223 0.095 0.000 2.289 70 L HA 0.726 5.068 4.340 0.003 0.000 0.285 70 L C 0.778 177.690 176.870 0.069 0.000 1.049 70 L CA -0.688 54.141 54.840 -0.018 0.000 0.804 70 L CB 1.308 43.328 42.059 -0.065 0.000 1.195 70 L HN 0.715 nan 8.230 nan 0.000 0.428 71 T N -0.177 114.448 114.554 0.118 0.000 2.865 71 T HA 0.792 5.144 4.350 0.003 0.000 0.294 71 T C -0.472 174.402 174.700 0.291 0.000 1.119 71 T CA -0.774 61.431 62.100 0.174 0.000 1.007 71 T CB 2.106 71.056 68.868 0.138 0.000 1.225 71 T HN 0.438 nan 8.240 nan 0.000 0.515 72 V N -1.816 118.268 119.914 0.283 0.000 3.102 72 V HA 0.876 4.997 4.120 0.003 0.000 0.312 72 V C -1.695 174.598 176.094 0.332 0.000 1.135 72 V CA -1.035 61.487 62.300 0.370 0.000 1.022 72 V CB 1.871 33.929 31.823 0.391 0.000 1.056 72 V HN 1.111 nan 8.190 nan 0.000 0.436 73 D N 0.837 121.439 120.400 0.336 0.000 2.462 73 D HA 0.434 5.075 4.640 0.003 0.000 0.245 73 D C 0.718 177.104 176.300 0.144 0.000 1.122 73 D CA -0.480 53.651 54.000 0.219 0.000 0.864 73 D CB 1.941 42.882 40.800 0.235 0.000 1.098 73 D HN 0.610 nan 8.370 nan 0.000 0.541 74 K N 2.967 123.474 120.400 0.179 0.000 2.026 74 K HA -0.048 4.273 4.320 0.003 0.000 0.208 74 K C -0.898 175.716 176.600 0.024 0.000 1.048 74 K CA 1.206 57.608 56.287 0.193 0.000 0.929 74 K CB -0.589 32.019 32.500 0.180 0.000 0.713 74 K HN 0.398 nan 8.250 nan 0.000 0.439 75 P HA -0.133 nan 4.420 nan 0.000 0.219 75 P C 0.991 178.244 177.300 -0.078 0.000 1.146 75 P CA 1.377 64.462 63.100 -0.025 0.000 0.808 75 P CB 0.094 31.791 31.700 -0.005 0.000 0.779 76 S N -2.838 112.800 115.700 -0.103 0.000 2.557 76 S HA 0.192 4.664 4.470 0.003 0.000 0.223 76 S C 0.818 175.224 174.600 -0.323 0.000 0.969 76 S CA 0.208 58.319 58.200 -0.149 0.000 0.927 76 S CB -0.830 62.329 63.200 -0.068 0.000 0.806 76 S HN 0.023 nan 8.310 nan 0.000 0.489 77 S N 0.628 116.003 115.700 -0.542 0.000 3.614 77 S HA -0.146 4.326 4.470 0.003 0.000 0.360 77 S C -0.107 173.770 174.600 -1.205 0.000 1.023 77 S CA 1.025 58.501 58.200 -1.206 0.000 1.114 77 S CB -1.937 60.818 63.200 -0.740 0.000 0.907 77 S HN 0.810 nan 8.310 nan 0.000 0.470 78 T N 1.853 115.940 114.554 -0.777 0.000 2.861 78 T HA 0.733 5.085 4.350 0.003 0.000 0.287 78 T C -0.117 174.456 174.700 -0.212 0.000 1.003 78 T CA 0.127 61.952 62.100 -0.458 0.000 0.977 78 T CB 1.795 70.413 68.868 -0.417 0.000 0.996 78 T HN 0.688 nan 8.240 nan 0.000 0.448 79 A N 2.793 125.573 122.820 -0.067 0.000 2.312 79 A HA 0.836 5.158 4.320 0.003 0.000 0.326 79 A C -1.477 176.104 177.584 -0.005 0.000 1.172 79 A CA -0.566 51.585 52.037 0.190 0.000 0.821 79 A CB 0.516 19.782 19.000 0.442 0.000 1.166 79 A HN 0.805 nan 8.150 nan 0.000 0.493 80 Y N 0.061 120.543 120.300 0.303 0.000 2.536 80 Y HA 0.668 5.220 4.550 0.002 0.000 0.347 80 Y C -0.011 175.708 175.900 -0.300 0.000 1.000 80 Y CA -0.688 57.454 58.100 0.069 0.000 1.051 80 Y CB 2.424 40.889 38.460 0.008 0.000 1.259 80 Y HN 0.709 nan 8.280 nan 0.000 0.468 81 M N 3.111 122.430 119.600 -0.468 0.000 2.165 81 M HA 0.368 4.850 4.480 0.003 0.000 0.283 81 M C -1.727 174.325 176.300 -0.413 0.000 0.978 81 M CA -0.418 54.424 55.300 -0.764 0.000 0.948 81 M CB 1.586 33.229 32.600 -1.595 0.000 1.599 81 M HN 0.788 nan 8.290 nan 0.000 0.450 82 Q N 4.589 124.229 119.800 -0.266 0.000 2.241 82 Q HA 0.647 4.988 4.340 0.003 0.000 0.254 82 Q C -1.935 173.946 176.000 -0.198 0.000 0.917 82 Q CA -0.608 55.081 55.803 -0.190 0.000 0.919 82 Q CB 1.377 30.039 28.738 -0.127 0.000 1.237 82 Q HN 0.840 nan 8.270 nan 0.000 0.434 83 L N 2.364 123.477 121.223 -0.182 0.000 2.356 83 L HA 0.492 4.833 4.340 0.003 0.000 0.277 83 L C -0.545 176.272 176.870 -0.089 0.000 0.996 83 L CA -0.579 54.175 54.840 -0.143 0.000 0.822 83 L CB 2.155 44.097 42.059 -0.195 0.000 1.256 83 L HN 0.576 nan 8.230 nan 0.000 0.413 84 S N 0.272 115.935 115.700 -0.062 0.000 2.638 84 S HA 0.405 4.877 4.470 0.003 0.000 0.298 84 S C 0.126 174.706 174.600 -0.032 0.000 1.111 84 S CA -0.597 57.573 58.200 -0.050 0.000 1.027 84 S CB 1.690 64.858 63.200 -0.054 0.000 1.064 84 S HN 0.676 nan 8.310 nan 0.000 0.525 85 S N 0.757 116.440 115.700 -0.028 0.000 3.524 85 S HA -0.148 4.324 4.470 0.003 0.000 0.377 85 S C -0.024 174.570 174.600 -0.009 0.000 0.949 85 S CA 0.087 58.275 58.200 -0.020 0.000 1.264 85 S CB -1.633 61.552 63.200 -0.024 0.000 0.918 85 S HN 0.534 nan 8.310 nan 0.000 0.517 86 L N 1.519 122.739 121.223 -0.005 0.000 2.426 86 L HA 0.399 4.740 4.340 0.003 0.000 0.271 86 L C 1.207 178.087 176.870 0.017 0.000 1.169 86 L CA 0.283 55.129 54.840 0.010 0.000 0.836 86 L CB 0.661 42.727 42.059 0.011 0.000 1.112 86 L HN 0.602 nan 8.230 nan 0.000 0.465 87 T N -2.584 111.988 114.554 0.030 0.000 2.858 87 T HA 0.241 4.593 4.350 0.003 0.000 0.285 87 T C 0.933 175.660 174.700 0.045 0.000 1.052 87 T CA -0.105 62.013 62.100 0.029 0.000 1.009 87 T CB 1.495 70.376 68.868 0.021 0.000 1.241 87 T HN 0.555 nan 8.240 nan 0.000 0.542 88 S N -0.159 115.565 115.700 0.039 0.000 2.442 88 S HA -0.099 4.373 4.470 0.003 0.000 0.236 88 S C 1.393 176.029 174.600 0.059 0.000 1.007 88 S CA 0.711 58.939 58.200 0.047 0.000 0.965 88 S CB -0.671 62.550 63.200 0.035 0.000 0.773 88 S HN 0.696 nan 8.310 nan 0.000 0.504 89 E N 1.881 122.115 120.200 0.056 0.000 2.333 89 E HA -0.054 4.298 4.350 0.003 0.000 0.198 89 E C 0.985 177.653 176.600 0.114 0.000 1.007 89 E CA 0.742 57.182 56.400 0.067 0.000 0.845 89 E CB -0.453 29.273 29.700 0.044 0.000 0.766 89 E HN 0.659 nan 8.360 nan 0.000 0.507 90 D N 0.252 120.732 120.400 0.134 0.000 2.355 90 D HA 0.012 4.654 4.640 0.003 0.000 0.218 90 D C -0.008 176.447 176.300 0.259 0.000 1.004 90 D CA 0.198 54.333 54.000 0.226 0.000 0.880 90 D CB 0.165 41.073 40.800 0.181 0.000 0.911 90 D HN -0.107 nan 8.370 nan 0.000 0.528 91 S N 0.625 116.421 115.700 0.159 0.000 2.510 91 S HA 0.490 4.961 4.470 0.003 0.000 0.279 91 S C 0.285 174.936 174.600 0.085 0.000 1.284 91 S CA -0.318 57.961 58.200 0.133 0.000 1.059 91 S CB 1.194 64.444 63.200 0.083 0.000 0.901 91 S HN 0.347 nan 8.310 nan 0.000 0.491 92 A N 3.004 125.852 122.820 0.048 0.000 2.490 92 A HA 0.575 4.896 4.320 0.003 0.000 0.292 92 A C -1.403 176.072 177.584 -0.182 0.000 1.047 92 A CA -0.763 51.190 52.037 -0.140 0.000 0.632 92 A CB 0.525 19.284 19.000 -0.401 0.000 1.323 92 A HN 0.529 nan 8.150 nan 0.000 0.448 93 V N 0.934 120.721 119.914 -0.213 0.000 2.439 93 V HA 0.510 4.631 4.120 0.003 0.000 0.282 93 V C -1.032 174.851 176.094 -0.350 0.000 1.039 93 V CA -0.104 62.085 62.300 -0.184 0.000 0.913 93 V CB 0.669 32.441 31.823 -0.084 0.000 0.983 93 V HN 0.667 nan 8.190 nan 0.000 0.460 94 Y N 3.825 124.062 120.300 -0.104 0.000 2.377 94 Y HA 0.671 5.222 4.550 0.002 0.000 0.339 94 Y C -0.430 175.375 175.900 -0.158 0.000 1.011 94 Y CA -0.554 57.562 58.100 0.028 0.000 1.093 94 Y CB 1.640 40.181 38.460 0.136 0.000 1.201 94 Y HN 0.529 nan 8.280 nan 0.000 0.455 95 Y N 1.124 121.620 120.300 0.327 0.000 2.499 95 Y HA 0.575 5.126 4.550 0.002 0.000 0.347 95 Y C -0.112 175.690 175.900 -0.165 0.000 0.987 95 Y CA -1.381 56.805 58.100 0.143 0.000 1.044 95 Y CB 1.571 40.183 38.460 0.253 0.000 1.245 95 Y HN 0.740 nan 8.280 nan 0.000 0.461 96 c N 0.685 119.066 118.600 -0.365 0.000 2.397 96 c HA 1.024 5.595 4.570 0.003 0.000 0.343 96 c C -0.232 173.502 174.090 -0.593 0.000 1.188 96 c CA -0.752 55.062 56.329 -0.858 0.000 1.992 96 c CB 0.350 42.097 42.510 -1.272 0.000 2.358 96 c HN 1.033 nan 8.230 nan 0.000 0.518 97 A N 2.951 125.374 122.820 -0.660 0.000 2.517 97 A HA 0.826 5.147 4.320 0.003 0.000 0.297 97 A C -0.464 177.011 177.584 -0.182 0.000 1.050 97 A CA -0.769 50.816 52.037 -0.755 0.000 0.694 97 A CB 1.031 18.822 19.000 -2.015 0.000 1.277 97 A HN 1.191 nan 8.150 nan 0.000 0.400 98 R N 1.693 122.194 120.500 0.000 0.000 2.532 98 R HA 0.878 5.220 4.340 0.003 0.000 0.272 98 R C -0.463 176.060 176.300 0.372 0.000 1.032 98 R CA -0.577 55.658 56.100 0.224 0.000 1.089 98 R CB 1.248 31.584 30.300 0.059 0.000 1.098 98 R HN 0.739 nan 8.270 nan 0.000 0.526 99 M N 2.162 122.053 119.600 0.484 0.000 2.371 99 M HA 0.247 4.729 4.480 0.003 0.000 0.287 99 M C -1.838 174.760 176.300 0.495 0.000 1.149 99 M CA -0.819 54.692 55.300 0.353 0.000 0.929 99 M CB 1.788 34.437 32.600 0.081 0.000 1.683 99 M HN 0.751 nan 8.290 nan 0.000 0.470 100 W N 3.312 124.625 121.300 0.022 0.000 2.158 100 W HA 0.067 4.729 4.660 0.002 0.000 0.339 100 W C 0.309 176.734 176.519 -0.157 0.000 1.294 100 W CA 0.353 57.486 57.345 -0.354 0.000 1.231 100 W CB 0.230 29.433 29.460 -0.429 0.000 1.143 100 W HN 0.713 nan 8.180 nan 0.000 0.571 101 Y N 3.106 123.050 120.300 -0.594 0.000 2.439 101 Y HA -0.105 4.446 4.550 0.002 0.000 0.292 101 Y C 0.773 176.033 175.900 -1.067 0.000 1.130 101 Y CA 1.641 59.261 58.100 -0.801 0.000 1.254 101 Y CB -0.187 37.559 38.460 -1.189 0.000 1.000 101 Y HN 0.376 nan 8.280 nan 0.000 0.554 102 Y N 0.012 119.572 120.300 -1.233 0.000 2.811 102 Y HA 0.393 4.944 4.550 0.003 0.000 0.330 102 Y C 1.219 176.583 175.900 -0.893 0.000 1.081 102 Y CA -0.061 57.277 58.100 -1.270 0.000 1.408 102 Y CB 0.455 37.794 38.460 -1.868 0.000 1.235 102 Y HN 0.160 nan 8.280 nan 0.000 0.529 103 G N 0.517 108.945 108.800 -0.619 0.000 2.130 103 G HA2 -0.261 3.701 3.960 0.003 0.000 0.216 103 G HA3 -0.261 3.701 3.960 0.003 0.000 0.216 103 G C 0.085 174.637 174.900 -0.580 0.000 0.999 103 G CA 0.137 44.885 45.100 -0.587 0.000 0.686 103 G HN 0.456 nan 8.290 nan 0.000 0.515 104 T N -2.731 111.523 114.554 -0.500 0.000 2.945 104 T HA 0.709 5.061 4.350 0.003 0.000 0.286 104 T C 0.270 174.424 174.700 -0.911 0.000 1.025 104 T CA -0.656 61.106 62.100 -0.563 0.000 1.039 104 T CB 1.978 70.528 68.868 -0.532 0.000 1.068 104 T HN 0.364 nan 8.240 nan 0.000 0.497 105 Y N -0.602 119.490 120.300 -0.347 0.000 2.717 105 Y HA 0.268 4.820 4.550 0.002 0.000 0.250 105 Y C -0.365 175.373 175.900 -0.269 0.000 1.149 105 Y CA -1.345 56.591 58.100 -0.273 0.000 1.211 105 Y CB 0.254 38.607 38.460 -0.178 0.000 1.289 105 Y HN 0.740 nan 8.280 nan 0.000 0.552 106 Y N -2.075 118.220 120.300 -0.007 0.000 2.320 106 Y HA 0.627 5.178 4.550 0.002 0.000 0.324 106 Y C -0.367 175.493 175.900 -0.066 0.000 1.190 106 Y CA -2.666 55.420 58.100 -0.023 0.000 1.215 106 Y CB 0.114 38.604 38.460 0.050 0.000 1.221 106 Y HN -0.149 nan 8.280 nan 0.000 0.486 107 F N 2.090 122.210 119.950 0.282 0.000 2.444 107 F HA 0.188 4.717 4.527 0.003 0.000 0.331 107 F C 0.723 176.727 175.800 0.339 0.000 1.167 107 F CA 0.121 58.274 58.000 0.254 0.000 1.262 107 F CB 0.769 39.969 39.000 0.333 0.000 1.196 107 F HN 0.755 nan 8.300 nan 0.000 0.583 108 D N -0.981 119.697 120.400 0.463 0.000 3.118 108 D HA 0.058 4.700 4.640 0.003 0.000 0.222 108 D C -0.830 175.511 176.300 0.068 0.000 1.470 108 D CA 0.157 54.255 54.000 0.163 0.000 1.347 108 D CB -0.499 40.340 40.800 0.065 0.000 1.221 108 D HN 0.304 nan 8.370 nan 0.000 0.326 109 Y N -0.251 120.170 120.300 0.201 0.000 2.320 109 Y HA 0.471 5.022 4.550 0.002 0.000 0.334 109 Y C -0.451 175.548 175.900 0.165 0.000 1.055 109 Y CA -0.779 57.419 58.100 0.164 0.000 1.143 109 Y CB 1.001 39.469 38.460 0.014 0.000 1.193 109 Y HN -0.007 nan 8.280 nan 0.000 0.477 110 W N 1.239 122.592 121.300 0.088 0.000 2.689 110 W HA 0.645 5.306 4.660 0.002 0.000 0.340 110 W C 0.410 176.978 176.519 0.082 0.000 1.060 110 W CA -1.249 56.113 57.345 0.029 0.000 1.218 110 W CB 1.337 30.756 29.460 -0.069 0.000 1.410 110 W HN 0.677 nan 8.180 nan 0.000 0.528 111 G N 0.561 109.511 108.800 0.250 0.000 2.667 111 G HA2 0.108 4.070 3.960 0.003 0.000 0.250 111 G HA3 0.108 4.070 3.960 0.003 0.000 0.250 111 G C 0.222 175.328 174.900 0.344 0.000 1.212 111 G CA -0.410 44.817 45.100 0.211 0.000 0.874 111 G HN 0.616 nan 8.290 nan 0.000 0.561 112 Q N -0.227 119.709 119.800 0.226 0.000 2.403 112 Q HA 0.260 4.601 4.340 0.003 0.000 0.203 112 Q C 1.157 177.261 176.000 0.173 0.000 0.932 112 Q CA 0.487 56.429 55.803 0.232 0.000 0.945 112 Q CB 0.301 29.118 28.738 0.132 0.000 1.045 112 Q HN 1.013 nan 8.270 nan 0.000 0.511 113 G N 0.747 109.531 108.800 -0.028 0.000 2.692 113 G HA2 -0.170 3.792 3.960 0.003 0.000 0.686 113 G HA3 -0.170 3.792 3.960 0.003 0.000 0.686 113 G C -0.628 174.152 174.900 -0.201 0.000 1.243 113 G CA -0.707 44.063 45.100 -0.550 0.000 0.782 113 G HN 0.045 nan 8.290 nan 0.000 0.625 114 T N 1.950 116.415 114.554 -0.148 0.000 2.841 114 T HA 0.641 4.993 4.350 0.003 0.000 0.285 114 T C 0.407 175.132 174.700 0.042 0.000 0.991 114 T CA -0.095 62.009 62.100 0.006 0.000 0.966 114 T CB 1.573 70.498 68.868 0.095 0.000 0.962 114 T HN 0.791 nan 8.240 nan 0.000 0.438 115 T N 3.779 118.356 114.554 0.039 0.000 2.884 115 T HA 0.435 4.786 4.350 0.003 0.000 0.298 115 T C -0.354 174.419 174.700 0.122 0.000 0.998 115 T CA -0.346 61.795 62.100 0.069 0.000 1.124 115 T CB 0.324 69.218 68.868 0.042 0.000 0.931 115 T HN 0.314 nan 8.240 nan 0.000 0.531 116 L N 3.818 125.152 121.223 0.186 0.000 2.333 116 L HA 0.604 4.946 4.340 0.003 0.000 0.280 116 L C -0.455 176.498 176.870 0.138 0.000 1.004 116 L CA -0.034 54.913 54.840 0.177 0.000 0.820 116 L CB 1.888 44.108 42.059 0.267 0.000 1.247 116 L HN 0.570 nan 8.230 nan 0.000 0.416 117 T N 4.546 119.155 114.554 0.092 0.000 2.812 117 T HA 0.607 4.959 4.350 0.003 0.000 0.282 117 T C -0.907 173.830 174.700 0.062 0.000 0.990 117 T CA -0.391 61.753 62.100 0.072 0.000 0.960 117 T CB 1.509 70.409 68.868 0.053 0.000 0.948 117 T HN 0.338 nan 8.240 nan 0.000 0.438 118 V N 3.140 123.092 119.914 0.062 0.000 2.357 118 V HA 0.780 4.902 4.120 0.003 0.000 0.284 118 V C -0.042 176.075 176.094 0.038 0.000 1.018 118 V CA -0.492 61.837 62.300 0.048 0.000 0.841 118 V CB 1.279 33.134 31.823 0.053 0.000 0.991 118 V HN 0.911 nan 8.190 nan 0.000 0.437 119 S N 3.788 119.506 115.700 0.029 0.000 2.537 119 S HA 0.691 5.163 4.470 0.003 0.000 0.270 119 S C -0.215 174.396 174.600 0.018 0.000 1.142 119 S CA 0.322 58.537 58.200 0.024 0.000 0.870 119 S CB 1.855 65.069 63.200 0.024 0.000 1.112 119 S HN 2.211 nan 8.310 nan 0.000 0.466 120 S N 0.000 115.709 115.700 0.016 0.000 2.498 120 S HA 0.000 4.472 4.470 0.003 0.000 0.327 120 S CA 0.000 58.207 58.200 0.012 0.000 1.107 120 S CB 0.000 63.207 63.200 0.011 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517