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 3dv6_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQPGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IAKGYTVEYS ASVKGRFTIS RDNSQSILYL QLRAEDSATY YcARDGYYVM DATA SEQUENCE DYWGQGTSVT VSS 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 0.000 176.566 176.600 -0.056 0.000 1.382 1 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 1 E CB 0.000 29.695 29.700 -0.007 0.000 0.812 2 V N 4.422 124.246 119.914 -0.149 0.000 2.529 2 V HA 0.204 4.297 4.120 -0.045 0.000 0.292 2 V C 0.149 176.173 176.094 -0.116 0.000 1.028 2 V CA 0.551 62.716 62.300 -0.225 0.000 1.074 2 V CB 0.757 32.060 31.823 -0.867 0.000 0.958 2 V HN 0.523 nan 8.190 nan 0.000 0.481 3 K N 5.528 125.924 120.400 -0.007 0.000 2.468 3 K HA 0.712 5.005 4.320 -0.045 0.000 0.252 3 K C -1.486 175.151 176.600 0.061 0.000 0.932 3 K CA -0.690 55.612 56.287 0.025 0.000 0.794 3 K CB 2.408 34.915 32.500 0.011 0.000 1.241 3 K HN 0.464 nan 8.250 nan 0.000 0.428 4 L N 2.705 123.971 121.223 0.071 0.000 2.381 4 L HA 0.578 4.891 4.340 -0.045 0.000 0.274 4 L C -1.010 175.899 176.870 0.066 0.000 0.988 4 L CA -1.243 53.636 54.840 0.065 0.000 0.824 4 L CB 2.073 44.176 42.059 0.073 0.000 1.263 4 L HN 0.279 nan 8.230 nan 0.000 0.410 5 V N 2.158 122.094 119.914 0.037 0.000 2.409 5 V HA 0.290 4.383 4.120 -0.045 0.000 0.290 5 V C -0.355 175.781 176.094 0.071 0.000 1.017 5 V CA -0.713 61.621 62.300 0.057 0.000 0.841 5 V CB 1.812 33.655 31.823 0.033 0.000 1.003 5 V HN 0.679 nan 8.190 nan 0.000 0.426 6 E N 2.710 122.982 120.200 0.122 0.000 2.343 6 E HA 0.712 5.035 4.350 -0.045 0.000 0.269 6 E C 0.088 176.768 176.600 0.132 0.000 1.047 6 E CA -0.060 56.447 56.400 0.177 0.000 0.874 6 E CB 1.387 31.235 29.700 0.247 0.000 1.033 6 E HN 0.880 nan 8.360 nan 0.000 0.409 7 S N -0.313 115.469 115.700 0.137 0.000 2.643 7 S HA 0.731 5.175 4.470 -0.045 0.000 0.270 7 S C 0.534 175.168 174.600 0.055 0.000 1.166 7 S CA -0.495 57.754 58.200 0.081 0.000 0.815 7 S CB 1.510 64.747 63.200 0.061 0.000 1.139 7 S HN 0.948 nan 8.310 nan 0.000 0.472 8 G N -0.529 108.281 108.800 0.018 0.000 2.201 8 G HA2 0.071 4.004 3.960 -0.045 0.000 0.212 8 G HA3 0.071 4.004 3.960 -0.045 0.000 0.212 8 G C 0.656 175.521 174.900 -0.058 0.000 0.994 8 G CA 0.090 45.175 45.100 -0.024 0.000 0.644 8 G HN 1.587 nan 8.290 nan 0.000 0.508 9 G N -0.170 108.609 108.800 -0.034 0.000 2.614 9 G HA2 0.699 4.632 3.960 -0.045 0.000 0.239 9 G HA3 0.699 4.632 3.960 -0.045 0.000 0.239 9 G C 0.706 175.588 174.900 -0.030 0.000 1.240 9 G CA 1.218 46.295 45.100 -0.038 0.000 0.842 9 G HN 1.731 nan 8.290 nan 0.000 0.584 10 G N -0.632 108.150 108.800 -0.029 0.000 2.404 10 G HA2 0.417 4.350 3.960 -0.045 0.000 0.253 10 G HA3 0.417 4.350 3.960 -0.045 0.000 0.253 10 G C -1.677 173.212 174.900 -0.020 0.000 1.253 10 G CA -0.532 44.556 45.100 -0.020 0.000 0.917 10 G HN 1.145 nan 8.290 nan 0.000 0.480 11 L N 1.426 122.638 121.223 -0.018 0.000 2.265 11 L HA 0.731 5.044 4.340 -0.045 0.000 0.288 11 L C 0.286 177.141 176.870 -0.026 0.000 1.058 11 L CA -0.964 53.867 54.840 -0.015 0.000 0.809 11 L CB 0.912 42.965 42.059 -0.010 0.000 1.179 11 L HN 1.003 nan 8.230 nan 0.000 0.429 12 V N 2.725 122.624 119.914 -0.026 0.000 2.680 12 V HA 0.715 4.808 4.120 -0.045 0.000 0.309 12 V C -0.601 175.481 176.094 -0.020 0.000 1.052 12 V CA -0.972 61.308 62.300 -0.034 0.000 0.908 12 V CB 1.359 33.150 31.823 -0.053 0.000 1.001 12 V HN 0.843 nan 8.190 nan 0.000 0.431 13 Q N 3.399 123.186 119.800 -0.020 0.000 2.259 13 Q HA 0.642 4.955 4.340 -0.045 0.000 0.249 13 Q C -2.779 173.215 176.000 -0.010 0.000 0.914 13 Q CA -1.794 54.002 55.803 -0.012 0.000 0.904 13 Q CB 0.459 29.189 28.738 -0.013 0.000 1.213 13 Q HN 0.551 nan 8.270 nan 0.000 0.428 14 P HA 0.055 nan 4.420 nan 0.000 0.261 14 P C 0.546 177.845 177.300 -0.002 0.000 1.183 14 P CA 1.469 64.570 63.100 0.002 0.000 0.761 14 P CB 0.528 32.230 31.700 0.004 0.000 0.785 15 G N 1.937 110.737 108.800 0.000 0.000 2.232 15 G HA2 -0.152 3.781 3.960 -0.045 0.000 0.226 15 G HA3 -0.152 3.781 3.960 -0.045 0.000 0.226 15 G C 0.655 175.548 174.900 -0.011 0.000 0.996 15 G CA -0.137 44.961 45.100 -0.003 0.000 0.626 15 G HN 0.861 nan 8.290 nan 0.000 0.509 16 G N -0.260 108.529 108.800 -0.018 0.000 2.508 16 G HA2 0.595 4.528 3.960 -0.045 0.000 0.278 16 G HA3 0.595 4.528 3.960 -0.045 0.000 0.278 16 G C -0.015 174.856 174.900 -0.048 0.000 1.389 16 G CA 0.773 45.853 45.100 -0.033 0.000 1.050 16 G HN 0.987 nan 8.290 nan 0.000 0.522 17 S N -1.656 114.001 115.700 -0.071 0.000 2.599 17 S HA 0.675 5.118 4.470 -0.045 0.000 0.287 17 S C -1.542 172.975 174.600 -0.139 0.000 1.105 17 S CA -0.348 57.788 58.200 -0.108 0.000 0.899 17 S CB 1.867 65.008 63.200 -0.099 0.000 1.100 17 S HN 0.591 nan 8.310 nan 0.000 0.482 18 L N 2.111 123.211 121.223 -0.204 0.000 2.526 18 L HA 0.548 4.861 4.340 -0.045 0.000 0.263 18 L C -0.931 175.769 176.870 -0.284 0.000 0.943 18 L CA -0.302 54.403 54.840 -0.226 0.000 0.859 18 L CB 1.817 43.725 42.059 -0.252 0.000 1.313 18 L HN 0.690 nan 8.230 nan 0.000 0.406 19 R N 4.376 124.745 120.500 -0.219 0.000 2.255 19 R HA 0.617 4.931 4.340 -0.045 0.000 0.326 19 R C -1.518 174.676 176.300 -0.178 0.000 0.986 19 R CA -0.710 55.264 56.100 -0.210 0.000 0.847 19 R CB 0.922 31.134 30.300 -0.148 0.000 1.111 19 R HN 0.560 nan 8.270 nan 0.000 0.452 20 L N 2.206 123.270 121.223 -0.265 0.000 2.343 20 L HA 0.412 4.725 4.340 -0.045 0.000 0.275 20 L C 0.013 176.937 176.870 0.090 0.000 1.056 20 L CA 0.062 54.782 54.840 -0.200 0.000 0.804 20 L CB 1.861 43.601 42.059 -0.531 0.000 1.203 20 L HN 0.613 nan 8.230 nan 0.000 0.440 21 S N 0.486 116.312 115.700 0.211 0.000 2.568 21 S HA 0.584 5.028 4.470 -0.045 0.000 0.302 21 S C -1.067 173.695 174.600 0.270 0.000 1.082 21 S CA -0.522 57.824 58.200 0.242 0.000 1.009 21 S CB 1.668 64.973 63.200 0.175 0.000 1.069 21 S HN 0.705 nan 8.310 nan 0.000 0.500 22 c N 3.380 122.024 118.600 0.073 0.000 2.789 22 c HA 0.757 5.300 4.570 -0.045 0.000 0.324 22 c C 0.130 174.129 174.090 -0.152 0.000 1.042 22 c CA -0.564 55.753 56.329 -0.020 0.000 1.396 22 c CB -1.412 40.985 42.510 -0.189 0.000 1.870 22 c HN 0.950 nan 8.230 nan 0.000 0.470 23 A N 4.601 127.349 122.820 -0.120 0.000 2.363 23 A HA 0.762 5.056 4.320 -0.045 0.000 0.270 23 A C 0.515 178.002 177.584 -0.162 0.000 1.121 23 A CA 0.406 52.337 52.037 -0.177 0.000 0.800 23 A CB 0.500 19.430 19.000 -0.117 0.000 1.052 23 A HN 1.323 nan 8.150 nan 0.000 0.493 24 T N -0.688 113.707 114.554 -0.265 0.000 2.916 24 T HA 0.872 5.195 4.350 -0.045 0.000 0.292 24 T C -0.308 174.232 174.700 -0.267 0.000 1.064 24 T CA 0.115 62.094 62.100 -0.202 0.000 1.011 24 T CB 1.570 70.345 68.868 -0.155 0.000 1.152 24 T HN 2.069 nan 8.240 nan 0.000 0.510 25 S N -1.078 114.500 115.700 -0.203 0.000 2.627 25 S HA 0.658 5.101 4.470 -0.045 0.000 0.268 25 S C 0.663 175.193 174.600 -0.116 0.000 1.130 25 S CA -0.035 58.031 58.200 -0.223 0.000 0.819 25 S CB 0.694 63.811 63.200 -0.139 0.000 1.100 25 S HN 2.534 nan 8.310 nan 0.000 0.465 26 G N -0.034 108.704 108.800 -0.104 0.000 2.176 26 G HA2 -0.027 3.906 3.960 -0.045 0.000 0.253 26 G HA3 -0.027 3.906 3.960 -0.045 0.000 0.253 26 G C -0.157 174.793 174.900 0.084 0.000 0.979 26 G CA 0.742 45.836 45.100 -0.010 0.000 0.641 26 G HN 2.094 nan 8.290 nan 0.000 0.530 27 F N -1.782 118.115 119.950 -0.088 0.000 2.713 27 F HA 0.724 5.223 4.527 -0.046 0.000 0.311 27 F C -0.166 175.666 175.800 0.052 0.000 1.141 27 F CA -0.885 57.082 58.000 -0.055 0.000 0.939 27 F CB 0.556 39.447 39.000 -0.182 0.000 1.325 27 F HN 0.004 nan 8.300 nan 0.000 0.453 28 T N 3.669 118.353 114.554 0.217 0.000 2.775 28 T HA 0.058 4.381 4.350 -0.045 0.000 0.281 28 T C 0.740 175.607 174.700 0.278 0.000 0.908 28 T CA 0.128 62.330 62.100 0.170 0.000 1.123 28 T CB -0.372 68.626 68.868 0.217 0.000 0.879 28 T HN 0.577 nan 8.240 nan 0.000 0.547 29 F N 4.130 123.953 119.950 -0.211 0.000 2.065 29 F HA -0.219 4.281 4.527 -0.046 0.000 0.298 29 F C 2.652 178.606 175.800 0.257 0.000 1.112 29 F CA 2.285 60.219 58.000 -0.111 0.000 1.212 29 F CB -0.915 37.949 39.000 -0.226 0.000 0.975 29 F HN 0.608 nan 8.300 nan 0.000 0.476 30 T N -2.800 111.851 114.554 0.162 0.000 2.977 30 T HA -0.147 4.176 4.350 -0.045 0.000 0.271 30 T C 1.417 176.205 174.700 0.147 0.000 1.105 30 T CA 1.329 63.517 62.100 0.147 0.000 1.116 30 T CB -0.567 68.451 68.868 0.249 0.000 0.878 30 T HN 0.204 nan 8.240 nan 0.000 0.509 31 D N 0.138 120.658 120.400 0.200 0.000 2.347 31 D HA 0.136 4.749 4.640 -0.045 0.000 0.215 31 D C -0.282 175.954 176.300 -0.108 0.000 0.976 31 D CA 0.541 54.583 54.000 0.069 0.000 0.884 31 D CB -0.017 40.803 40.800 0.034 0.000 0.915 31 D HN 0.544 nan 8.370 nan 0.000 0.526 32 Y N -0.786 119.571 120.300 0.096 0.000 2.509 32 Y HA 0.283 4.806 4.550 -0.045 0.000 0.341 32 Y C 0.206 176.110 175.900 0.006 0.000 1.038 32 Y CA -1.394 56.722 58.100 0.026 0.000 1.089 32 Y CB 0.880 39.369 38.460 0.049 0.000 1.241 32 Y HN -0.224 nan 8.280 nan 0.000 0.468 33 Y N 1.570 121.757 120.300 -0.188 0.000 2.385 33 Y HA 0.253 4.777 4.550 -0.044 0.000 0.346 33 Y C 0.153 175.984 175.900 -0.115 0.000 1.270 33 Y CA -1.104 56.861 58.100 -0.225 0.000 1.472 33 Y CB 0.355 38.554 38.460 -0.436 0.000 1.354 33 Y HN 0.293 nan 8.280 nan 0.000 0.611 34 M N 0.953 120.603 119.600 0.083 0.000 2.327 34 M HA 0.333 4.786 4.480 -0.045 0.000 0.298 34 M C -0.663 175.693 176.300 0.093 0.000 1.065 34 M CA -0.699 54.616 55.300 0.025 0.000 0.916 34 M CB 1.991 34.583 32.600 -0.014 0.000 1.630 34 M HN 0.482 nan 8.290 nan 0.000 0.442 35 S N 1.290 117.004 115.700 0.024 0.000 2.578 35 S HA 0.698 5.141 4.470 -0.045 0.000 0.301 35 S C -1.552 172.971 174.600 -0.128 0.000 1.091 35 S CA -0.533 57.767 58.200 0.167 0.000 1.032 35 S CB 1.315 64.747 63.200 0.387 0.000 1.064 35 S HN 0.590 nan 8.310 nan 0.000 0.508 36 W N 1.405 122.743 121.300 0.063 0.000 2.529 36 W HA 0.652 5.292 4.660 -0.033 0.000 0.321 36 W C -0.884 175.673 176.519 0.063 0.000 1.047 36 W CA -0.500 56.894 57.345 0.081 0.000 1.216 36 W CB 1.235 30.763 29.460 0.113 0.000 1.357 36 W HN 0.269 nan 8.180 nan 0.000 0.489 37 V N 4.173 124.345 119.914 0.430 0.000 2.823 37 V HA 0.634 4.727 4.120 -0.045 0.000 0.312 37 V C -0.157 176.174 176.094 0.395 0.000 1.072 37 V CA -1.257 61.287 62.300 0.408 0.000 0.937 37 V CB 1.909 34.031 31.823 0.498 0.000 1.013 37 V HN 0.620 nan 8.190 nan 0.000 0.430 38 R N 2.698 123.310 120.500 0.187 0.000 2.912 38 R HA 0.850 5.164 4.340 -0.045 0.000 0.262 38 R C -1.116 175.197 176.300 0.021 0.000 1.057 38 R CA -0.942 55.077 56.100 -0.136 0.000 0.981 38 R CB 2.167 32.032 30.300 -0.725 0.000 1.201 38 R HN 0.623 nan 8.270 nan 0.000 0.484 39 Q N 1.370 121.131 119.800 -0.065 0.000 2.526 39 Q HA 0.349 4.663 4.340 -0.045 0.000 0.238 39 Q C -2.704 173.289 176.000 -0.012 0.000 0.866 39 Q CA -1.965 53.863 55.803 0.040 0.000 0.801 39 Q CB 2.430 31.277 28.738 0.181 0.000 1.380 39 Q HN 0.475 nan 8.270 nan 0.000 0.446 40 P HA 0.109 nan 4.420 nan 0.000 0.269 40 P C -2.567 174.747 177.300 0.024 0.000 1.215 40 P CA -0.827 62.278 63.100 0.007 0.000 0.780 40 P CB -0.031 31.679 31.700 0.017 0.000 0.898 41 P HA -0.070 nan 4.420 nan 0.000 0.261 41 P C 0.949 178.266 177.300 0.028 0.000 1.183 41 P CA 1.265 64.383 63.100 0.030 0.000 0.761 41 P CB -0.074 31.643 31.700 0.029 0.000 0.785 42 G N 2.331 111.149 108.800 0.029 0.000 2.179 42 G HA2 -0.248 3.685 3.960 -0.045 0.000 0.260 42 G HA3 -0.248 3.685 3.960 -0.045 0.000 0.260 42 G C 0.194 175.109 174.900 0.024 0.000 0.977 42 G CA 0.289 45.404 45.100 0.024 0.000 0.641 42 G HN 0.577 nan 8.290 nan 0.000 0.533 43 K N -0.016 120.402 120.400 0.030 0.000 2.316 43 K HA 0.803 5.096 4.320 -0.045 0.000 0.234 43 K C 0.621 177.244 176.600 0.039 0.000 1.054 43 K CA -0.387 55.918 56.287 0.031 0.000 0.879 43 K CB 1.526 34.044 32.500 0.029 0.000 1.252 43 K HN 0.461 nan 8.250 nan 0.000 0.471 44 A N 0.932 123.776 122.820 0.041 0.000 2.366 44 A HA 0.272 4.565 4.320 -0.045 0.000 0.249 44 A C -0.034 177.595 177.584 0.075 0.000 1.084 44 A CA -0.345 51.722 52.037 0.049 0.000 0.794 44 A CB -0.133 18.895 19.000 0.048 0.000 1.034 44 A HN 0.571 nan 8.150 nan 0.000 0.491 45 L N 0.835 122.113 121.223 0.092 0.000 2.456 45 L HA 0.225 4.538 4.340 -0.045 0.000 0.272 45 L C 0.755 177.728 176.870 0.171 0.000 1.189 45 L CA 0.405 55.338 54.840 0.154 0.000 0.846 45 L CB 0.367 42.528 42.059 0.170 0.000 1.111 45 L HN 0.804 nan 8.230 nan 0.000 0.475 46 E N 2.901 123.220 120.200 0.198 0.000 2.255 46 E HA 0.095 4.418 4.350 -0.045 0.000 0.256 46 E C -1.460 175.307 176.600 0.277 0.000 0.887 46 E CA -0.797 55.725 56.400 0.203 0.000 0.782 46 E CB 1.086 30.859 29.700 0.121 0.000 1.214 46 E HN 0.481 nan 8.360 nan 0.000 0.417 47 W N 6.780 128.168 121.300 0.146 0.000 2.308 47 W HA 0.096 4.733 4.660 -0.039 0.000 0.324 47 W C -0.225 176.387 176.519 0.155 0.000 1.387 47 W CA 0.129 57.568 57.345 0.156 0.000 1.250 47 W CB 0.495 30.022 29.460 0.112 0.000 1.257 47 W HN 0.673 nan 8.180 nan 0.000 0.554 48 L N 5.431 126.395 121.223 -0.431 0.000 2.286 48 L HA 0.475 4.788 4.340 -0.045 0.000 0.203 48 L C 1.356 177.713 176.870 -0.855 0.000 1.068 48 L CA 0.662 55.284 54.840 -0.362 0.000 0.811 48 L CB -0.696 41.417 42.059 0.091 0.000 0.989 48 L HN 0.642 nan 8.230 nan 0.000 0.467 49 G N -0.423 107.533 108.800 -1.405 0.000 2.322 49 G HA2 0.393 4.327 3.960 -0.045 0.000 0.295 49 G HA3 0.393 4.327 3.960 -0.045 0.000 0.295 49 G C -2.010 172.639 174.900 -0.418 0.000 1.369 49 G CA -0.432 43.884 45.100 -1.307 0.000 0.821 49 G HN -0.084 nan 8.290 nan 0.000 0.536 50 F N -1.168 118.800 119.950 0.029 0.000 2.662 50 F HA 0.901 5.400 4.527 -0.046 0.000 0.312 50 F C -0.897 174.913 175.800 0.018 0.000 1.113 50 F CA -2.358 55.745 58.000 0.173 0.000 0.951 50 F CB 1.030 40.287 39.000 0.429 0.000 1.344 50 F HN 0.715 nan 8.300 nan 0.000 0.462 51 I N 1.089 121.865 120.570 0.343 0.000 3.237 51 I HA 0.620 4.763 4.170 -0.045 0.000 0.308 51 I C 1.354 177.355 176.117 -0.193 0.000 1.093 51 I CA -0.249 61.123 61.300 0.120 0.000 1.001 51 I CB 1.914 39.989 38.000 0.125 0.000 1.245 51 I HN 1.146 nan 8.210 nan 0.000 0.485 52 A N 2.057 124.768 122.820 -0.181 0.000 4.539 52 A HA -0.336 3.958 4.320 -0.045 0.000 0.239 52 A C 1.556 179.074 177.584 -0.110 0.000 0.598 52 A CA 2.461 54.450 52.037 -0.079 0.000 1.074 52 A CB -1.460 17.574 19.000 0.058 0.000 1.100 52 A HN 0.718 nan 8.150 nan 0.000 0.547 53 K N -1.477 118.828 120.400 -0.158 0.000 2.374 53 K HA 0.322 4.616 4.320 -0.045 0.000 0.196 53 K C 1.276 177.746 176.600 -0.216 0.000 1.023 53 K CA 0.896 57.092 56.287 -0.153 0.000 1.103 53 K CB -0.052 32.366 32.500 -0.137 0.000 0.848 53 K HN 1.588 nan 8.250 nan 0.000 0.528 54 G N 1.622 110.211 108.800 -0.352 0.000 2.143 54 G HA2 -0.320 3.614 3.960 -0.045 0.000 0.248 54 G HA3 -0.320 3.614 3.960 -0.045 0.000 0.248 54 G C -0.190 174.593 174.900 -0.194 0.000 0.991 54 G CA 0.172 45.090 45.100 -0.303 0.000 0.689 54 G HN 0.283 nan 8.290 nan 0.000 0.522 55 Y N -1.403 118.843 120.300 -0.090 0.000 3.589 55 Y HA -0.273 4.252 4.550 -0.043 0.000 0.218 55 Y C 1.680 177.541 175.900 -0.066 0.000 1.234 55 Y CA 1.501 59.543 58.100 -0.097 0.000 1.576 55 Y CB -2.859 35.578 38.460 -0.037 0.000 1.487 55 Y HN 1.129 nan 8.280 nan 0.000 0.616 56 T N -1.988 112.568 114.554 0.003 0.000 2.788 56 T HA 0.667 4.990 4.350 -0.045 0.000 0.287 56 T C 0.515 175.239 174.700 0.040 0.000 1.007 56 T CA -0.223 61.895 62.100 0.030 0.000 1.005 56 T CB 2.132 71.008 68.868 0.014 0.000 1.012 56 T HN 0.804 nan 8.240 nan 0.000 0.530 57 V N -2.085 117.863 119.914 0.057 0.000 3.001 57 V HA 0.897 4.990 4.120 -0.045 0.000 0.314 57 V C -0.991 175.066 176.094 -0.062 0.000 1.099 57 V CA -1.065 61.234 62.300 -0.003 0.000 0.989 57 V CB 1.980 33.731 31.823 -0.120 0.000 1.040 57 V HN 1.014 nan 8.190 nan 0.000 0.434 58 E N 0.592 120.638 120.200 -0.256 0.000 2.416 58 E HA 0.652 4.975 4.350 -0.045 0.000 0.273 58 E C -1.990 174.227 176.600 -0.639 0.000 0.935 58 E CA -0.323 55.913 56.400 -0.274 0.000 0.784 58 E CB 2.775 32.387 29.700 -0.146 0.000 1.301 58 E HN 0.821 nan 8.360 nan 0.000 0.454 59 Y N -0.672 119.595 120.300 -0.055 0.000 2.544 59 Y HA 0.209 4.733 4.550 -0.044 0.000 0.342 59 Y C 0.331 176.178 175.900 -0.087 0.000 1.062 59 Y CA -0.945 57.042 58.100 -0.188 0.000 1.023 59 Y CB 1.772 40.174 38.460 -0.096 0.000 1.308 59 Y HN 0.431 nan 8.280 nan 0.000 0.457 60 S N 0.440 116.124 115.700 -0.026 0.000 2.579 60 S HA 0.381 4.824 4.470 -0.045 0.000 0.275 60 S C 1.159 175.801 174.600 0.071 0.000 1.345 60 S CA -0.155 58.119 58.200 0.123 0.000 1.031 60 S CB 1.405 64.655 63.200 0.083 0.000 0.892 60 S HN 0.950 nan 8.310 nan 0.000 0.529 61 A N 2.189 125.055 122.820 0.078 0.000 2.070 61 A HA -0.047 4.246 4.320 -0.045 0.000 0.220 61 A C 2.349 179.916 177.584 -0.028 0.000 1.159 61 A CA 1.612 53.667 52.037 0.030 0.000 0.656 61 A CB -1.416 17.606 19.000 0.037 0.000 0.800 61 A HN 1.316 nan 8.150 nan 0.000 0.453 62 S N -0.657 115.018 115.700 -0.042 0.000 2.481 62 S HA 0.007 4.451 4.470 -0.045 0.000 0.231 62 S C 1.210 175.673 174.600 -0.227 0.000 0.996 62 S CA 1.212 59.352 58.200 -0.101 0.000 0.942 62 S CB -0.373 62.784 63.200 -0.072 0.000 0.768 62 S HN 1.228 nan 8.310 nan 0.000 0.520 63 V N -3.323 116.431 119.914 -0.267 0.000 3.382 63 V HA 0.450 4.543 4.120 -0.045 0.000 0.296 63 V C 0.196 176.085 176.094 -0.343 0.000 1.529 63 V CA -0.649 61.358 62.300 -0.489 0.000 1.048 63 V CB -0.603 30.720 31.823 -0.835 0.000 0.878 63 V HN 0.241 nan 8.190 nan 0.000 0.442 64 K N 1.564 121.843 120.400 -0.201 0.000 2.453 64 K HA 0.394 4.687 4.320 -0.045 0.000 0.280 64 K C 1.356 177.834 176.600 -0.203 0.000 1.045 64 K CA 1.474 57.646 56.287 -0.193 0.000 1.059 64 K CB 0.030 32.518 32.500 -0.020 0.000 0.901 64 K HN 0.838 nan 8.250 nan 0.000 0.475 65 G N 4.196 112.834 108.800 -0.271 0.000 2.490 65 G HA2 -0.285 3.648 3.960 -0.045 0.000 0.214 65 G HA3 -0.285 3.648 3.960 -0.045 0.000 0.214 65 G C 1.123 175.934 174.900 -0.148 0.000 1.151 65 G CA 0.159 45.157 45.100 -0.169 0.000 0.684 65 G HN 0.645 nan 8.290 nan 0.000 0.518 66 R N -0.610 119.803 120.500 -0.145 0.000 2.075 66 R HA 0.252 4.565 4.340 -0.045 0.000 0.226 66 R C 0.466 176.881 176.300 0.193 0.000 1.114 66 R CA 0.889 56.977 56.100 -0.021 0.000 0.972 66 R CB -0.117 30.125 30.300 -0.097 0.000 0.869 66 R HN 0.303 nan 8.270 nan 0.000 0.437 67 F N 0.113 119.898 119.950 -0.275 0.000 2.425 67 F HA 0.327 4.831 4.527 -0.038 0.000 0.331 67 F C 0.243 175.815 175.800 -0.380 0.000 1.085 67 F CA -0.794 57.047 58.000 -0.264 0.000 1.028 67 F CB 1.873 40.763 39.000 -0.183 0.000 1.177 67 F HN -0.282 nan 8.300 nan 0.000 0.487 68 T N 4.288 118.826 114.554 -0.025 0.000 2.881 68 T HA 0.641 4.965 4.350 -0.045 0.000 0.290 68 T C -0.453 174.382 174.700 0.224 0.000 1.000 68 T CA -0.428 61.725 62.100 0.088 0.000 0.978 68 T CB 1.416 70.302 68.868 0.029 0.000 0.997 68 T HN 0.246 nan 8.240 nan 0.000 0.443 69 I N 3.064 123.898 120.570 0.440 0.000 2.404 69 I HA 0.619 4.762 4.170 -0.045 0.000 0.293 69 I C 0.210 176.505 176.117 0.297 0.000 0.992 69 I CA -0.512 61.004 61.300 0.360 0.000 1.149 69 I CB 1.801 40.031 38.000 0.382 0.000 1.315 69 I HN 0.715 nan 8.210 nan 0.000 0.446 70 S N 6.287 122.178 115.700 0.319 0.000 2.618 70 S HA 0.806 5.249 4.470 -0.045 0.000 0.277 70 S C -0.927 173.882 174.600 0.349 0.000 1.138 70 S CA -1.014 57.352 58.200 0.276 0.000 0.844 70 S CB 2.537 65.865 63.200 0.214 0.000 1.127 70 S HN 0.772 nan 8.310 nan 0.000 0.474 71 R N 0.243 120.896 120.500 0.256 0.000 2.725 71 R HA 0.659 4.973 4.340 -0.045 0.000 0.277 71 R C -2.062 174.359 176.300 0.203 0.000 0.987 71 R CA -0.651 55.598 56.100 0.248 0.000 0.901 71 R CB 1.527 31.943 30.300 0.193 0.000 1.207 71 R HN 0.551 nan 8.270 nan 0.000 0.463 72 D N 1.340 121.864 120.400 0.206 0.000 2.472 72 D HA 0.236 4.850 4.640 -0.045 0.000 0.234 72 D C -0.253 176.087 176.300 0.067 0.000 1.088 72 D CA -0.523 53.562 54.000 0.141 0.000 0.882 72 D CB 0.909 41.837 40.800 0.214 0.000 1.037 72 D HN 0.687 nan 8.370 nan 0.000 0.520 73 N N 0.552 119.286 118.700 0.056 0.000 2.396 73 N HA -0.138 4.575 4.740 -0.045 0.000 0.180 73 N C 1.730 177.266 175.510 0.042 0.000 1.028 73 N CA 0.754 53.866 53.050 0.103 0.000 0.893 73 N CB 0.298 38.780 38.487 -0.009 0.000 0.967 73 N HN 0.342 nan 8.380 nan 0.000 0.440 74 S N 0.352 116.056 115.700 0.007 0.000 2.402 74 S HA -0.107 4.336 4.470 -0.045 0.000 0.229 74 S C 1.621 176.193 174.600 -0.047 0.000 1.021 74 S CA 0.880 59.076 58.200 -0.008 0.000 0.974 74 S CB 0.032 63.232 63.200 0.001 0.000 0.800 74 S HN 0.305 nan 8.310 nan 0.000 0.484 75 Q N 0.083 119.833 119.800 -0.084 0.000 2.189 75 Q HA 0.377 4.690 4.340 -0.045 0.000 0.223 75 Q C -0.378 175.447 176.000 -0.292 0.000 0.828 75 Q CA 0.108 55.828 55.803 -0.138 0.000 0.967 75 Q CB 0.902 29.589 28.738 -0.086 0.000 1.139 75 Q HN 0.462 nan 8.270 nan 0.000 0.497 76 S N 0.552 115.994 115.700 -0.430 0.000 3.749 76 S HA -0.167 4.276 4.470 -0.045 0.000 0.348 76 S C -0.182 173.722 174.600 -1.160 0.000 1.045 76 S CA 0.489 58.044 58.200 -1.076 0.000 1.051 76 S CB -1.570 61.135 63.200 -0.825 0.000 0.898 76 S HN 0.375 nan 8.310 nan 0.000 0.472 77 I N 0.716 120.845 120.570 -0.734 0.000 2.530 77 I HA 0.650 4.793 4.170 -0.045 0.000 0.297 77 I C -0.070 175.757 176.117 -0.485 0.000 1.011 77 I CA -0.955 59.991 61.300 -0.589 0.000 1.107 77 I CB 1.610 39.307 38.000 -0.504 0.000 1.285 77 I HN 0.214 nan 8.210 nan 0.000 0.436 78 L N 6.394 127.393 121.223 -0.374 0.000 2.331 78 L HA 0.595 4.908 4.340 -0.045 0.000 0.275 78 L C -1.553 175.218 176.870 -0.165 0.000 1.022 78 L CA -0.035 54.746 54.840 -0.099 0.000 0.812 78 L CB 1.100 43.167 42.059 0.013 0.000 1.257 78 L HN 0.341 nan 8.230 nan 0.000 0.435 79 Y N 3.925 124.505 120.300 0.466 0.000 2.576 79 Y HA 0.710 5.237 4.550 -0.039 0.000 0.346 79 Y C -1.027 175.040 175.900 0.279 0.000 1.018 79 Y CA -0.876 57.442 58.100 0.363 0.000 1.050 79 Y CB 1.998 40.542 38.460 0.140 0.000 1.280 79 Y HN 0.553 nan 8.280 nan 0.000 0.474 80 L N 2.481 123.646 121.223 -0.097 0.000 2.441 80 L HA 0.572 4.885 4.340 -0.045 0.000 0.270 80 L C -1.177 175.422 176.870 -0.451 0.000 0.973 80 L CA -0.525 53.977 54.840 -0.563 0.000 0.842 80 L CB 1.663 42.762 42.059 -1.600 0.000 1.239 80 L HN 0.673 nan 8.230 nan 0.000 0.406 81 Q N 4.109 123.722 119.800 -0.312 0.000 2.222 81 Q HA 0.816 5.129 4.340 -0.045 0.000 0.252 81 Q C -1.854 173.876 176.000 -0.450 0.000 0.926 81 Q CA -0.273 55.345 55.803 -0.308 0.000 0.899 81 Q CB 1.453 30.092 28.738 -0.166 0.000 1.250 81 Q HN 0.649 nan 8.270 nan 0.000 0.441 82 L N 2.736 123.985 121.223 0.043 0.000 2.591 82 L HA 0.543 4.856 4.340 -0.045 0.000 0.257 82 L C -1.000 175.900 176.870 0.049 0.000 0.935 82 L CA -0.231 54.646 54.840 0.061 0.000 0.873 82 L CB 2.137 44.206 42.059 0.016 0.000 1.397 82 L HN 0.804 nan 8.230 nan 0.000 0.414 83 R N 0.242 120.782 120.500 0.067 0.000 2.888 83 R HA 0.767 5.080 4.340 -0.045 0.000 0.266 83 R C 0.844 177.177 176.300 0.054 0.000 1.020 83 R CA 0.024 56.151 56.100 0.046 0.000 0.963 83 R CB 1.758 32.078 30.300 0.034 0.000 1.197 83 R HN 0.733 nan 8.270 nan 0.000 0.481 84 A N 1.094 123.938 122.820 0.039 0.000 1.978 84 A HA -0.197 4.096 4.320 -0.045 0.000 0.220 84 A C 1.559 179.174 177.584 0.051 0.000 1.170 84 A CA 1.954 54.015 52.037 0.040 0.000 0.636 84 A CB -0.512 18.504 19.000 0.028 0.000 0.810 84 A HN 0.804 nan 8.150 nan 0.000 0.448 85 E N -0.054 120.174 120.200 0.047 0.000 2.482 85 E HA -0.148 4.175 4.350 -0.045 0.000 0.196 85 E C 0.068 176.715 176.600 0.078 0.000 1.047 85 E CA 1.029 57.458 56.400 0.047 0.000 0.869 85 E CB -0.310 29.406 29.700 0.027 0.000 0.836 85 E HN 0.571 nan 8.360 nan 0.000 0.520 86 D N 0.814 121.286 120.400 0.121 0.000 2.354 86 D HA 0.027 4.641 4.640 -0.045 0.000 0.209 86 D C 0.010 176.465 176.300 0.258 0.000 1.015 86 D CA 0.154 54.294 54.000 0.233 0.000 0.867 86 D CB 0.265 41.242 40.800 0.293 0.000 0.933 86 D HN -0.023 nan 8.370 nan 0.000 0.520 87 S N 0.848 116.641 115.700 0.156 0.000 2.555 87 S HA 0.390 4.833 4.470 -0.045 0.000 0.293 87 S C 0.315 174.991 174.600 0.125 0.000 1.248 87 S CA -0.144 58.139 58.200 0.138 0.000 1.096 87 S CB 0.657 63.905 63.200 0.080 0.000 0.881 87 S HN 0.366 nan 8.310 nan 0.000 0.498 88 A N 3.464 126.382 122.820 0.163 0.000 2.490 88 A HA 0.626 4.919 4.320 -0.045 0.000 0.292 88 A C -0.504 177.102 177.584 0.037 0.000 1.047 88 A CA -0.983 51.070 52.037 0.026 0.000 0.632 88 A CB 0.506 19.405 19.000 -0.169 0.000 1.323 88 A HN 0.492 nan 8.150 nan 0.000 0.448 89 T N 1.211 115.710 114.554 -0.092 0.000 2.817 89 T HA 0.550 4.874 4.350 -0.045 0.000 0.293 89 T C -1.255 173.247 174.700 -0.329 0.000 0.964 89 T CA 0.755 62.759 62.100 -0.159 0.000 1.085 89 T CB -0.070 68.650 68.868 -0.246 0.000 0.921 89 T HN 0.333 nan 8.240 nan 0.000 0.502 90 Y N 2.179 122.360 120.300 -0.198 0.000 2.328 90 Y HA 0.452 4.982 4.550 -0.033 0.000 0.333 90 Y C -0.556 175.376 175.900 0.053 0.000 0.958 90 Y CA -1.047 57.056 58.100 0.005 0.000 1.167 90 Y CB 0.913 39.407 38.460 0.056 0.000 1.151 90 Y HN 0.583 nan 8.280 nan 0.000 0.470 91 Y N 1.887 122.479 120.300 0.486 0.000 2.387 91 Y HA 0.527 5.052 4.550 -0.041 0.000 0.336 91 Y C 0.297 176.324 175.900 0.212 0.000 1.067 91 Y CA -1.463 56.871 58.100 0.391 0.000 1.114 91 Y CB 1.148 39.895 38.460 0.479 0.000 1.208 91 Y HN 0.667 nan 8.280 nan 0.000 0.458 92 c N 0.882 119.496 118.600 0.024 0.000 2.365 92 c HA 0.996 5.539 4.570 -0.045 0.000 0.351 92 c C 0.005 173.884 174.090 -0.351 0.000 1.240 92 c CA -0.746 55.257 56.329 -0.543 0.000 2.062 92 c CB -0.080 41.883 42.510 -0.911 0.000 2.387 92 c HN 1.004 nan 8.230 nan 0.000 0.537 93 A N 3.256 125.786 122.820 -0.483 0.000 2.455 93 A HA 0.749 5.043 4.320 -0.045 0.000 0.300 93 A C -0.399 176.959 177.584 -0.376 0.000 1.040 93 A CA -0.648 51.021 52.037 -0.613 0.000 0.697 93 A CB 0.901 19.079 19.000 -1.371 0.000 1.265 93 A HN 1.029 nan 8.150 nan 0.000 0.407 94 R N 1.251 121.572 120.500 -0.299 0.000 2.537 94 R HA 0.311 4.624 4.340 -0.045 0.000 0.280 94 R C -0.977 175.219 176.300 -0.174 0.000 1.058 94 R CA 0.423 56.383 56.100 -0.233 0.000 1.057 94 R CB 0.399 30.446 30.300 -0.422 0.000 0.973 94 R HN 0.824 nan 8.270 nan 0.000 0.438 95 D N 1.007 121.366 120.400 -0.069 0.000 2.652 95 D HA 0.726 5.339 4.640 -0.045 0.000 0.285 95 D C -0.763 175.395 176.300 -0.237 0.000 1.173 95 D CA 0.186 54.125 54.000 -0.102 0.000 0.981 95 D CB 2.154 42.944 40.800 -0.017 0.000 1.440 95 D HN 0.670 nan 8.370 nan 0.000 0.485 96 G N -0.869 107.554 108.800 -0.628 0.000 2.359 96 G HA2 0.090 4.023 3.960 -0.045 0.000 0.293 96 G HA3 0.090 4.023 3.960 -0.045 0.000 0.293 96 G C -0.940 173.308 174.900 -1.087 0.000 1.300 96 G CA -0.129 44.167 45.100 -1.339 0.000 0.888 96 G HN 0.498 nan 8.290 nan 0.000 0.541 97 Y N -0.669 119.008 120.300 -1.038 0.000 2.532 97 Y HA 0.509 5.032 4.550 -0.045 0.000 0.283 97 Y C 1.636 177.296 175.900 -0.401 0.000 1.181 97 Y CA -0.497 57.242 58.100 -0.602 0.000 1.256 97 Y CB -0.213 37.958 38.460 -0.482 0.000 1.112 97 Y HN 0.372 nan 8.280 nan 0.000 0.521 98 Y N 0.718 120.847 120.300 -0.285 0.000 2.176 98 Y HA -0.066 4.457 4.550 -0.045 0.000 0.291 98 Y C 2.112 177.972 175.900 -0.067 0.000 1.122 98 Y CA 0.861 58.881 58.100 -0.133 0.000 1.128 98 Y CB -0.804 37.541 38.460 -0.191 0.000 1.005 98 Y HN 0.226 nan 8.280 nan 0.000 0.509 99 V N -3.007 116.942 119.914 0.057 0.000 3.945 99 V HA 0.209 4.303 4.120 -0.045 0.000 0.196 99 V C 0.836 176.910 176.094 -0.032 0.000 1.110 99 V CA -0.570 61.741 62.300 0.019 0.000 1.411 99 V CB -0.592 31.245 31.823 0.023 0.000 1.707 99 V HN -0.002 nan 8.190 nan 0.000 0.477 100 M N 3.218 122.828 119.600 0.016 0.000 2.429 100 M HA 0.165 4.618 4.480 -0.045 0.000 0.334 100 M C 0.374 176.696 176.300 0.036 0.000 1.560 100 M CA -0.007 55.254 55.300 -0.065 0.000 1.291 100 M CB 0.299 32.762 32.600 -0.229 0.000 1.754 100 M HN 0.745 nan 8.290 nan 0.000 0.456 101 D N 2.001 122.361 120.400 -0.067 0.000 2.354 101 D HA -0.038 4.575 4.640 -0.045 0.000 0.209 101 D C -0.526 175.544 176.300 -0.383 0.000 1.015 101 D CA 0.687 54.593 54.000 -0.156 0.000 0.867 101 D CB 0.143 40.840 40.800 -0.172 0.000 0.933 101 D HN 0.355 nan 8.370 nan 0.000 0.520 102 Y N -1.320 118.946 120.300 -0.057 0.000 2.504 102 Y HA 0.462 4.985 4.550 -0.045 0.000 0.344 102 Y C -1.147 174.731 175.900 -0.037 0.000 1.023 102 Y CA -1.191 56.909 58.100 0.000 0.000 1.020 102 Y CB 1.569 39.929 38.460 -0.166 0.000 1.282 102 Y HN -0.243 nan 8.280 nan 0.000 0.454 103 W N 0.826 122.174 121.300 0.078 0.000 2.844 103 W HA 0.703 5.336 4.660 -0.045 0.000 0.340 103 W C 0.314 176.885 176.519 0.087 0.000 1.093 103 W CA -1.125 56.242 57.345 0.037 0.000 1.212 103 W CB 1.615 31.037 29.460 -0.064 0.000 1.422 103 W HN 0.694 nan 8.180 nan 0.000 0.515 104 G N 0.445 109.446 108.800 0.335 0.000 2.588 104 G HA2 0.294 4.227 3.960 -0.045 0.000 0.278 104 G HA3 0.294 4.227 3.960 -0.045 0.000 0.278 104 G C 0.296 175.426 174.900 0.383 0.000 1.307 104 G CA -0.360 44.914 45.100 0.289 0.000 1.016 104 G HN 0.594 nan 8.290 nan 0.000 0.503 105 Q N -0.919 119.059 119.800 0.297 0.000 2.187 105 Q HA 0.381 4.694 4.340 -0.045 0.000 0.199 105 Q C 1.183 177.397 176.000 0.355 0.000 0.957 105 Q CA 0.571 56.547 55.803 0.288 0.000 0.857 105 Q CB -0.084 28.759 28.738 0.176 0.000 0.929 105 Q HN 1.321 nan 8.270 nan 0.000 0.453 106 G N 0.274 109.241 108.800 0.279 0.000 2.629 106 G HA2 0.023 3.956 3.960 -0.045 0.000 0.686 106 G HA3 0.023 3.956 3.960 -0.045 0.000 0.686 106 G C -0.515 174.414 174.900 0.048 0.000 1.232 106 G CA -0.539 44.580 45.100 0.032 0.000 0.803 106 G HN 0.502 nan 8.290 nan 0.000 0.638 107 T N -1.994 112.585 114.554 0.041 0.000 2.893 107 T HA 0.825 5.149 4.350 -0.045 0.000 0.293 107 T C 0.213 174.950 174.700 0.062 0.000 1.027 107 T CA 0.216 62.350 62.100 0.057 0.000 0.988 107 T CB 1.738 70.650 68.868 0.074 0.000 1.043 107 T HN 2.167 nan 8.240 nan 0.000 0.461 108 S N 1.379 117.108 115.700 0.049 0.000 2.554 108 S HA 0.661 5.104 4.470 -0.045 0.000 0.278 108 S C -0.403 174.242 174.600 0.075 0.000 1.242 108 S CA -0.667 57.576 58.200 0.072 0.000 1.051 108 S CB 0.822 64.048 63.200 0.044 0.000 0.986 108 S HN 0.730 nan 8.310 nan 0.000 0.502 109 V N 3.531 123.523 119.914 0.130 0.000 2.409 109 V HA 0.481 4.574 4.120 -0.045 0.000 0.291 109 V C -0.142 176.000 176.094 0.080 0.000 1.020 109 V CA -0.516 61.822 62.300 0.063 0.000 0.848 109 V CB 1.734 33.559 31.823 0.002 0.000 0.990 109 V HN 1.059 nan 8.190 nan 0.000 0.430 110 T N 4.477 119.053 114.554 0.037 0.000 2.791 110 T HA 0.383 4.706 4.350 -0.045 0.000 0.288 110 T C -0.208 174.505 174.700 0.022 0.000 0.999 110 T CA -0.305 61.816 62.100 0.037 0.000 0.952 110 T CB 1.364 70.248 68.868 0.027 0.000 0.938 110 T HN 0.313 nan 8.240 nan 0.000 0.444 111 V N 4.312 124.245 119.914 0.032 0.000 2.322 111 V HA 0.337 4.430 4.120 -0.045 0.000 0.258 111 V C 0.133 176.237 176.094 0.017 0.000 1.074 111 V CA -0.306 62.007 62.300 0.021 0.000 0.909 111 V CB 0.163 32.007 31.823 0.034 0.000 1.090 111 V HN 0.917 nan 8.190 nan 0.000 0.486 112 S N 3.102 118.807 115.700 0.009 0.000 2.552 112 S HA 0.457 4.900 4.470 -0.045 0.000 0.314 112 S C 0.378 174.980 174.600 0.003 0.000 1.099 112 S CA -0.563 57.642 58.200 0.008 0.000 1.070 112 S CB 1.719 64.924 63.200 0.007 0.000 0.998 112 S HN 0.723 nan 8.310 nan 0.000 0.474 113 S N 0.000 115.702 115.700 0.004 0.000 2.498 113 S HA 0.000 4.443 4.470 -0.045 0.000 0.327 113 S CA 0.000 58.201 58.200 0.001 0.000 1.107 113 S CB 0.000 63.201 63.200 0.002 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517