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 2uzi_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFS TFSMNWVRQA PGKGLEWVSY DATA SEQUENCE ISRTSKTIYY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcARGR DATA SEQUENCE FFDYWGQGTL VTVS 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 0.000 176.568 176.600 -0.053 0.000 1.382 1 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 1 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 2 V N 3.573 123.383 119.914 -0.173 0.000 2.470 2 V HA 0.206 4.286 4.120 -0.067 0.000 0.276 2 V C -0.126 175.862 176.094 -0.176 0.000 1.040 2 V CA 0.505 62.633 62.300 -0.287 0.000 1.008 2 V CB 1.038 32.269 31.823 -0.987 0.000 0.990 2 V HN 0.126 nan 8.190 nan 0.000 0.477 3 Q N 5.139 124.935 119.800 -0.007 0.000 2.359 3 Q HA 0.634 4.934 4.340 -0.067 0.000 0.274 3 Q C -1.252 174.795 176.000 0.078 0.000 1.074 3 Q CA -0.561 55.257 55.803 0.026 0.000 0.810 3 Q CB 3.162 31.913 28.738 0.020 0.000 1.342 3 Q HN 0.607 nan 8.270 nan 0.000 0.427 4 L N 2.644 123.910 121.223 0.072 0.000 2.404 4 L HA 0.451 4.751 4.340 -0.067 0.000 0.272 4 L C -1.088 175.817 176.870 0.057 0.000 0.980 4 L CA -0.719 54.158 54.840 0.061 0.000 0.836 4 L CB 1.634 43.728 42.059 0.060 0.000 1.238 4 L HN 0.237 nan 8.230 nan 0.000 0.408 5 L N 3.603 124.840 121.223 0.023 0.000 2.318 5 L HA 0.445 4.745 4.340 -0.067 0.000 0.277 5 L C -0.268 176.633 176.870 0.051 0.000 1.008 5 L CA -0.380 54.485 54.840 0.041 0.000 0.846 5 L CB 1.602 43.670 42.059 0.015 0.000 1.220 5 L HN 0.578 nan 8.230 nan 0.000 0.423 6 E N 1.958 122.220 120.200 0.102 0.000 2.313 6 E HA 0.606 4.916 4.350 -0.067 0.000 0.272 6 E C -0.179 176.489 176.600 0.112 0.000 1.038 6 E CA -0.232 56.263 56.400 0.158 0.000 0.863 6 E CB 1.405 31.264 29.700 0.265 0.000 1.060 6 E HN 0.596 nan 8.360 nan 0.000 0.402 7 S N -0.077 115.688 115.700 0.108 0.000 2.705 7 S HA 0.783 5.213 4.470 -0.067 0.000 0.280 7 S C 0.667 175.286 174.600 0.032 0.000 1.174 7 S CA -0.511 57.724 58.200 0.059 0.000 0.823 7 S CB 1.560 64.785 63.200 0.041 0.000 1.162 7 S HN 0.969 nan 8.310 nan 0.000 0.487 8 G N -0.688 108.111 108.800 -0.002 0.000 2.195 8 G HA2 0.036 3.956 3.960 -0.067 0.000 0.224 8 G HA3 0.036 3.956 3.960 -0.067 0.000 0.224 8 G C 0.598 175.451 174.900 -0.078 0.000 0.990 8 G CA 0.050 45.126 45.100 -0.041 0.000 0.639 8 G HN 1.464 nan 8.290 nan 0.000 0.514 9 G N -0.319 108.445 108.800 -0.060 0.000 2.606 9 G HA2 0.754 4.674 3.960 -0.067 0.000 0.252 9 G HA3 0.754 4.674 3.960 -0.067 0.000 0.252 9 G C 0.617 175.488 174.900 -0.049 0.000 1.206 9 G CA 0.969 46.026 45.100 -0.071 0.000 0.861 9 G HN 1.738 nan 8.290 nan 0.000 0.561 10 G N -1.169 107.604 108.800 -0.046 0.000 2.345 10 G HA2 0.435 4.354 3.960 -0.067 0.000 0.285 10 G HA3 0.435 4.354 3.960 -0.067 0.000 0.285 10 G C -1.570 173.315 174.900 -0.025 0.000 1.297 10 G CA -0.594 44.490 45.100 -0.027 0.000 0.875 10 G HN 1.123 nan 8.290 nan 0.000 0.506 11 L N 0.732 121.944 121.223 -0.018 0.000 2.319 11 L HA 0.704 5.004 4.340 -0.067 0.000 0.280 11 L C -0.086 176.771 176.870 -0.023 0.000 1.099 11 L CA -0.160 54.672 54.840 -0.013 0.000 0.828 11 L CB 1.056 43.111 42.059 -0.007 0.000 1.150 11 L HN 0.632 nan 8.230 nan 0.000 0.442 12 V N 3.718 123.620 119.914 -0.021 0.000 2.971 12 V HA 0.436 4.516 4.120 -0.067 0.000 0.309 12 V C -0.448 175.638 176.094 -0.014 0.000 1.130 12 V CA -1.062 61.222 62.300 -0.027 0.000 0.964 12 V CB 1.709 33.505 31.823 -0.045 0.000 1.029 12 V HN 0.629 nan 8.190 nan 0.000 0.427 13 Q N 2.282 122.073 119.800 -0.014 0.000 2.373 13 Q HA 0.313 4.613 4.340 -0.067 0.000 0.255 13 Q C -2.433 173.565 176.000 -0.004 0.000 0.980 13 Q CA -1.584 54.214 55.803 -0.007 0.000 0.882 13 Q CB 1.017 29.750 28.738 -0.009 0.000 1.249 13 Q HN 0.446 nan 8.270 nan 0.000 0.438 14 P HA -0.028 nan 4.420 nan 0.000 0.265 14 P C 0.520 177.822 177.300 0.004 0.000 1.187 14 P CA 0.896 64.001 63.100 0.009 0.000 0.766 14 P CB 0.347 32.054 31.700 0.011 0.000 0.820 15 G N 1.413 110.217 108.800 0.007 0.000 2.184 15 G HA2 -0.186 3.734 3.960 -0.067 0.000 0.264 15 G HA3 -0.186 3.734 3.960 -0.067 0.000 0.264 15 G C 0.659 175.555 174.900 -0.008 0.000 0.975 15 G CA 0.018 45.120 45.100 0.002 0.000 0.642 15 G HN 0.898 nan 8.290 nan 0.000 0.536 16 G N -0.468 108.324 108.800 -0.013 0.000 2.588 16 G HA2 0.718 4.638 3.960 -0.067 0.000 0.281 16 G HA3 0.718 4.638 3.960 -0.067 0.000 0.281 16 G C 0.268 175.142 174.900 -0.043 0.000 1.236 16 G CA 0.815 45.897 45.100 -0.029 0.000 0.969 16 G HN 1.732 nan 8.290 nan 0.000 0.504 17 S N -1.282 114.378 115.700 -0.066 0.000 2.549 17 S HA 0.777 5.207 4.470 -0.067 0.000 0.280 17 S C -1.007 173.515 174.600 -0.129 0.000 1.109 17 S CA -0.821 57.319 58.200 -0.100 0.000 0.905 17 S CB 1.881 65.028 63.200 -0.089 0.000 1.081 17 S HN 0.543 nan 8.310 nan 0.000 0.477 18 L N 1.355 122.463 121.223 -0.192 0.000 2.424 18 L HA 0.658 4.958 4.340 -0.067 0.000 0.258 18 L C -0.639 176.073 176.870 -0.264 0.000 0.995 18 L CA -0.753 53.959 54.840 -0.213 0.000 0.821 18 L CB 2.629 44.536 42.059 -0.253 0.000 1.383 18 L HN 0.894 nan 8.230 nan 0.000 0.410 19 R N 2.251 122.620 120.500 -0.217 0.000 2.476 19 R HA 0.587 4.887 4.340 -0.067 0.000 0.305 19 R C -1.795 174.397 176.300 -0.179 0.000 0.965 19 R CA -0.693 55.282 56.100 -0.208 0.000 0.867 19 R CB 1.509 31.726 30.300 -0.139 0.000 1.176 19 R HN 0.343 nan 8.270 nan 0.000 0.447 20 L N 2.043 123.110 121.223 -0.260 0.000 2.343 20 L HA 0.496 4.795 4.340 -0.067 0.000 0.275 20 L C -0.212 176.690 176.870 0.054 0.000 1.056 20 L CA -0.002 54.704 54.840 -0.224 0.000 0.804 20 L CB 1.995 43.675 42.059 -0.632 0.000 1.203 20 L HN 0.620 nan 8.230 nan 0.000 0.440 21 S N 0.454 116.255 115.700 0.168 0.000 2.513 21 S HA 0.538 4.968 4.470 -0.067 0.000 0.299 21 S C -1.220 173.521 174.600 0.236 0.000 1.087 21 S CA -0.545 57.770 58.200 0.192 0.000 1.012 21 S CB 1.688 64.969 63.200 0.134 0.000 1.044 21 S HN 0.689 nan 8.310 nan 0.000 0.485 22 c N 3.806 122.457 118.600 0.085 0.000 2.356 22 c HA 0.806 5.335 4.570 -0.067 0.000 0.324 22 c C 0.201 174.171 174.090 -0.200 0.000 1.167 22 c CA -0.510 55.799 56.329 -0.034 0.000 1.420 22 c CB -1.256 41.118 42.510 -0.227 0.000 2.036 22 c HN 0.942 nan 8.230 nan 0.000 0.435 23 A N 4.816 127.540 122.820 -0.159 0.000 2.289 23 A HA 0.770 5.050 4.320 -0.067 0.000 0.298 23 A C 0.293 177.743 177.584 -0.225 0.000 1.208 23 A CA 0.065 51.958 52.037 -0.241 0.000 0.845 23 A CB 0.550 19.454 19.000 -0.160 0.000 1.125 23 A HN 1.655 nan 8.150 nan 0.000 0.517 24 A N 2.594 125.189 122.820 -0.375 0.000 2.312 24 A HA 0.809 5.089 4.320 -0.067 0.000 0.326 24 A C 0.321 177.717 177.584 -0.314 0.000 1.172 24 A CA 0.109 51.975 52.037 -0.284 0.000 0.821 24 A CB 0.559 19.281 19.000 -0.464 0.000 1.166 24 A HN 1.785 nan 8.150 nan 0.000 0.493 25 S N -0.147 115.449 115.700 -0.173 0.000 2.638 25 S HA 0.752 5.181 4.470 -0.067 0.000 0.274 25 S C 0.387 174.961 174.600 -0.044 0.000 1.157 25 S CA -0.138 57.956 58.200 -0.177 0.000 0.826 25 S CB 1.153 64.288 63.200 -0.108 0.000 1.139 25 S HN 2.537 nan 8.310 nan 0.000 0.474 26 G N 0.101 108.872 108.800 -0.049 0.000 2.136 26 G HA2 -0.077 3.843 3.960 -0.067 0.000 0.242 26 G HA3 -0.077 3.843 3.960 -0.067 0.000 0.242 26 G C -0.258 174.735 174.900 0.155 0.000 0.989 26 G CA 0.600 45.722 45.100 0.037 0.000 0.682 26 G HN 1.974 nan 8.290 nan 0.000 0.522 27 F N -2.669 117.261 119.950 -0.033 0.000 2.741 27 F HA 0.674 5.160 4.527 -0.068 0.000 0.311 27 F C -0.263 175.601 175.800 0.107 0.000 1.149 27 F CA -0.883 57.130 58.000 0.022 0.000 0.930 27 F CB 0.516 39.473 39.000 -0.072 0.000 1.312 27 F HN 0.031 nan 8.300 nan 0.000 0.450 28 T N 3.689 118.392 114.554 0.249 0.000 2.776 28 T HA 0.103 4.413 4.350 -0.067 0.000 0.292 28 T C 0.602 175.420 174.700 0.197 0.000 0.921 28 T CA -0.007 62.177 62.100 0.140 0.000 1.038 28 T CB -0.161 68.801 68.868 0.157 0.000 0.910 28 T HN 0.592 nan 8.240 nan 0.000 0.536 29 F N 3.956 123.751 119.950 -0.259 0.000 2.069 29 F HA -0.188 4.298 4.527 -0.069 0.000 0.298 29 F C 2.581 178.430 175.800 0.081 0.000 1.113 29 F CA 2.100 59.966 58.000 -0.222 0.000 1.214 29 F CB -0.653 38.132 39.000 -0.359 0.000 0.978 29 F HN 0.577 nan 8.300 nan 0.000 0.474 30 S N -1.072 114.598 115.700 -0.050 0.000 2.441 30 S HA -0.250 4.180 4.470 -0.067 0.000 0.242 30 S C 1.746 176.263 174.600 -0.139 0.000 1.018 30 S CA 1.617 59.737 58.200 -0.134 0.000 0.988 30 S CB -1.700 61.487 63.200 -0.022 0.000 0.778 30 S HN 0.643 nan 8.310 nan 0.000 0.498 31 T N -2.404 112.112 114.554 -0.064 0.000 3.122 31 T HA 0.410 4.720 4.350 -0.067 0.000 0.250 31 T C -0.114 174.321 174.700 -0.442 0.000 1.067 31 T CA -0.635 61.345 62.100 -0.200 0.000 0.966 31 T CB -0.573 68.174 68.868 -0.202 0.000 1.002 31 T HN 0.277 nan 8.240 nan 0.000 0.542 32 F N 2.641 122.534 119.950 -0.095 0.000 2.507 32 F HA 0.560 5.046 4.527 -0.068 0.000 0.325 32 F C 0.842 176.491 175.800 -0.252 0.000 1.116 32 F CA -1.194 56.737 58.000 -0.115 0.000 0.930 32 F CB 1.854 40.834 39.000 -0.032 0.000 1.146 32 F HN 0.108 nan 8.300 nan 0.000 0.447 33 S N 3.861 119.520 115.700 -0.068 0.000 2.580 33 S HA 0.526 4.956 4.470 -0.067 0.000 0.266 33 S C -0.275 174.182 174.600 -0.238 0.000 1.354 33 S CA -0.585 57.476 58.200 -0.231 0.000 1.008 33 S CB 0.615 63.703 63.200 -0.187 0.000 0.898 33 S HN 0.531 nan 8.310 nan 0.000 0.555 34 M N 1.866 121.235 119.600 -0.386 0.000 2.593 34 M HA 0.518 4.958 4.480 -0.067 0.000 0.290 34 M C -0.856 175.230 176.300 -0.356 0.000 1.244 34 M CA -0.527 54.565 55.300 -0.346 0.000 0.857 34 M CB 2.066 34.499 32.600 -0.278 0.000 1.738 34 M HN 0.774 nan 8.290 nan 0.000 0.461 35 N N 0.033 118.490 118.700 -0.404 0.000 2.242 35 N HA 0.506 5.206 4.740 -0.067 0.000 0.292 35 N C -1.923 173.405 175.510 -0.303 0.000 1.125 35 N CA -0.349 52.559 53.050 -0.237 0.000 0.783 35 N CB 2.439 40.721 38.487 -0.341 0.000 1.558 35 N HN 0.547 nan 8.380 nan 0.000 0.472 36 W N 0.727 122.042 121.300 0.025 0.000 2.551 36 W HA 0.635 5.259 4.660 -0.060 0.000 0.330 36 W C -0.280 176.316 176.519 0.129 0.000 1.063 36 W CA -0.478 56.923 57.345 0.093 0.000 1.222 36 W CB 1.422 30.963 29.460 0.134 0.000 1.349 36 W HN -0.010 nan 8.180 nan 0.000 0.536 37 V N 3.049 123.259 119.914 0.494 0.000 2.971 37 V HA 0.617 4.696 4.120 -0.067 0.000 0.309 37 V C -0.466 175.875 176.094 0.411 0.000 1.130 37 V CA -1.412 61.157 62.300 0.449 0.000 0.964 37 V CB 2.049 34.190 31.823 0.530 0.000 1.029 37 V HN 0.612 nan 8.190 nan 0.000 0.427 38 R N 2.377 123.000 120.500 0.204 0.000 2.837 38 R HA 0.844 5.144 4.340 -0.067 0.000 0.271 38 R C -1.225 175.109 176.300 0.058 0.000 0.993 38 R CA -0.944 55.100 56.100 -0.093 0.000 0.931 38 R CB 2.498 32.350 30.300 -0.746 0.000 1.206 38 R HN 0.663 nan 8.270 nan 0.000 0.474 39 Q N 1.658 121.466 119.800 0.014 0.000 2.294 39 Q HA 0.481 4.781 4.340 -0.067 0.000 0.264 39 Q C -1.361 174.649 176.000 0.017 0.000 0.992 39 Q CA -0.562 55.290 55.803 0.083 0.000 0.747 39 Q CB 2.206 31.076 28.738 0.221 0.000 1.262 39 Q HN 0.846 nan 8.270 nan 0.000 0.452 40 A N 4.795 127.623 122.820 0.014 0.000 2.425 40 A HA 0.535 4.814 4.320 -0.067 0.000 0.242 40 A C -2.359 175.245 177.584 0.034 0.000 1.077 40 A CA -1.040 51.008 52.037 0.020 0.000 0.781 40 A CB -0.098 18.918 19.000 0.026 0.000 1.020 40 A HN 0.570 nan 8.150 nan 0.000 0.494 41 P HA 0.304 nan 4.420 nan 0.000 0.276 41 P C 0.150 177.468 177.300 0.030 0.000 1.230 41 P CA 0.224 63.345 63.100 0.035 0.000 0.776 41 P CB 0.999 32.719 31.700 0.033 0.000 0.888 42 G N 2.750 111.567 108.800 0.027 0.000 4.829 42 G HA2 0.201 4.121 3.960 -0.067 0.000 0.320 42 G HA3 0.201 4.121 3.960 -0.067 0.000 0.320 42 G C 0.077 174.993 174.900 0.027 0.000 1.445 42 G CA -0.294 44.824 45.100 0.030 0.000 1.151 42 G HN 0.170 nan 8.290 nan 0.000 0.572 43 K N 0.223 120.642 120.400 0.032 0.000 2.651 43 K HA 0.620 4.900 4.320 -0.067 0.000 0.283 43 K C 1.019 177.638 176.600 0.032 0.000 1.018 43 K CA -0.548 55.756 56.287 0.028 0.000 1.127 43 K CB 0.141 32.659 32.500 0.029 0.000 1.501 43 K HN 0.233 nan 8.250 nan 0.000 0.608 44 G N 0.329 109.148 108.800 0.032 0.000 2.537 44 G HA2 0.410 4.329 3.960 -0.067 0.000 0.273 44 G HA3 0.410 4.329 3.960 -0.067 0.000 0.273 44 G C -0.267 174.668 174.900 0.058 0.000 1.189 44 G CA -0.631 44.488 45.100 0.032 0.000 0.881 44 G HN 0.260 nan 8.290 nan 0.000 0.535 45 L N 0.199 121.457 121.223 0.059 0.000 2.453 45 L HA 0.284 4.584 4.340 -0.067 0.000 0.272 45 L C 0.559 177.515 176.870 0.144 0.000 1.182 45 L CA 0.230 55.142 54.840 0.120 0.000 0.858 45 L CB 0.812 42.934 42.059 0.104 0.000 1.120 45 L HN 0.572 nan 8.230 nan 0.000 0.474 46 E N 3.136 123.451 120.200 0.192 0.000 2.265 46 E HA 0.110 4.420 4.350 -0.067 0.000 0.262 46 E C -1.340 175.433 176.600 0.289 0.000 0.889 46 E CA -0.812 55.709 56.400 0.201 0.000 0.789 46 E CB 1.065 30.841 29.700 0.128 0.000 1.221 46 E HN 0.479 nan 8.360 nan 0.000 0.414 47 W N 5.635 127.036 121.300 0.168 0.000 2.223 47 W HA 0.124 4.748 4.660 -0.060 0.000 0.334 47 W C -0.346 176.327 176.519 0.257 0.000 1.334 47 W CA 0.173 57.663 57.345 0.242 0.000 1.246 47 W CB 0.917 30.509 29.460 0.221 0.000 1.184 47 W HN 0.394 nan 8.180 nan 0.000 0.563 48 V N 3.581 123.172 119.914 -0.538 0.000 2.854 48 V HA 0.188 4.268 4.120 -0.067 0.000 0.236 48 V C 0.260 175.824 176.094 -0.883 0.000 1.157 48 V CA 0.922 62.975 62.300 -0.412 0.000 1.187 48 V CB 0.272 32.180 31.823 0.142 0.000 0.949 48 V HN 0.569 nan 8.190 nan 0.000 0.488 49 S N -1.535 113.607 115.700 -0.931 0.000 2.543 49 S HA 0.545 4.975 4.470 -0.067 0.000 0.274 49 S C -2.157 172.497 174.600 0.090 0.000 1.149 49 S CA -0.448 57.467 58.200 -0.474 0.000 0.866 49 S CB 1.591 64.768 63.200 -0.039 0.000 1.111 49 S HN 0.297 nan 8.310 nan 0.000 0.457 50 Y N 4.380 124.840 120.300 0.267 0.000 2.393 50 Y HA 0.815 5.322 4.550 -0.071 0.000 0.341 50 Y C -0.989 174.954 175.900 0.072 0.000 0.988 50 Y CA -0.764 57.523 58.100 0.312 0.000 1.078 50 Y CB 1.180 39.963 38.460 0.539 0.000 1.203 50 Y HN 0.752 nan 8.280 nan 0.000 0.453 51 I N 5.743 125.919 120.570 -0.657 0.000 2.533 51 I HA 0.430 4.560 4.170 -0.067 0.000 0.290 51 I C -0.575 174.987 176.117 -0.924 0.000 1.056 51 I CA -0.484 60.450 61.300 -0.610 0.000 1.057 51 I CB 1.631 39.487 38.000 -0.240 0.000 1.240 51 I HN 0.832 nan 8.210 nan 0.000 0.423 52 S N 5.916 121.233 115.700 -0.638 0.000 2.634 52 S HA 0.356 4.786 4.470 -0.067 0.000 0.261 52 S C 1.218 175.654 174.600 -0.273 0.000 1.271 52 S CA -0.330 57.636 58.200 -0.389 0.000 0.985 52 S CB 1.195 64.345 63.200 -0.083 0.000 0.968 52 S HN 0.813 nan 8.310 nan 0.000 0.568 53 R N 0.274 120.656 120.500 -0.197 0.000 2.134 53 R HA -0.132 4.168 4.340 -0.067 0.000 0.248 53 R C 2.087 178.296 176.300 -0.153 0.000 1.143 53 R CA 2.188 58.176 56.100 -0.188 0.000 0.957 53 R CB -1.016 29.199 30.300 -0.141 0.000 0.867 53 R HN 0.946 nan 8.270 nan 0.000 0.441 54 T N -3.895 110.595 114.554 -0.106 0.000 3.092 54 T HA 0.237 4.547 4.350 -0.067 0.000 0.258 54 T C 0.566 175.234 174.700 -0.053 0.000 1.031 54 T CA 0.228 62.287 62.100 -0.067 0.000 0.925 54 T CB 0.641 69.481 68.868 -0.047 0.000 1.036 54 T HN 0.150 nan 8.240 nan 0.000 0.544 55 S N 0.127 115.781 115.700 -0.077 0.000 2.857 55 S HA -0.204 4.226 4.470 -0.067 0.000 0.268 55 S C 1.102 175.673 174.600 -0.049 0.000 1.297 55 S CA 1.143 59.307 58.200 -0.060 0.000 1.280 55 S CB -1.663 61.529 63.200 -0.013 0.000 1.562 55 S HN 0.631 nan 8.310 nan 0.000 0.661 56 K N 2.174 122.546 120.400 -0.047 0.000 2.057 56 K HA 0.045 4.325 4.320 -0.067 0.000 0.206 56 K C 0.376 176.944 176.600 -0.053 0.000 1.050 56 K CA 1.846 58.112 56.287 -0.035 0.000 0.935 56 K CB -0.197 32.288 32.500 -0.024 0.000 0.715 56 K HN 0.450 nan 8.250 nan 0.000 0.439 57 T N 1.174 115.689 114.554 -0.065 0.000 2.756 57 T HA 0.510 4.819 4.350 -0.067 0.000 0.290 57 T C -0.477 174.130 174.700 -0.156 0.000 0.985 57 T CA -0.487 61.542 62.100 -0.117 0.000 0.955 57 T CB 0.838 69.700 68.868 -0.010 0.000 0.930 57 T HN 0.050 nan 8.240 nan 0.000 0.451 58 I N 3.416 123.811 120.570 -0.291 0.000 2.545 58 I HA 0.530 4.659 4.170 -0.067 0.000 0.292 58 I C -1.199 174.700 176.117 -0.363 0.000 1.040 58 I CA -0.962 60.198 61.300 -0.234 0.000 1.068 58 I CB 1.903 39.831 38.000 -0.119 0.000 1.251 58 I HN 0.629 nan 8.210 nan 0.000 0.424 59 Y N 4.166 124.493 120.300 0.045 0.000 2.581 59 Y HA 0.589 5.094 4.550 -0.075 0.000 0.345 59 Y C -1.165 174.574 175.900 -0.269 0.000 1.036 59 Y CA -0.922 57.229 58.100 0.085 0.000 1.042 59 Y CB 2.204 40.882 38.460 0.363 0.000 1.289 59 Y HN 0.301 nan 8.280 nan 0.000 0.471 60 Y N 0.233 120.807 120.300 0.457 0.000 2.512 60 Y HA 0.684 5.220 4.550 -0.025 0.000 0.348 60 Y C 0.023 176.011 175.900 0.146 0.000 0.990 60 Y CA -1.502 56.665 58.100 0.111 0.000 1.033 60 Y CB 1.770 40.277 38.460 0.079 0.000 1.259 60 Y HN 0.688 nan 8.280 nan 0.000 0.461 61 A N 1.323 124.150 122.820 0.012 0.000 2.462 61 A HA 0.090 4.370 4.320 -0.067 0.000 0.243 61 A C 0.680 178.346 177.584 0.137 0.000 1.076 61 A CA -0.231 51.913 52.037 0.178 0.000 0.773 61 A CB 0.094 19.114 19.000 0.033 0.000 1.010 61 A HN 0.895 nan 8.150 nan 0.000 0.493 62 D N 1.413 121.899 120.400 0.144 0.000 2.149 62 D HA -0.163 4.437 4.640 -0.067 0.000 0.198 62 D C 2.257 178.558 176.300 0.001 0.000 0.990 62 D CA 2.112 56.159 54.000 0.078 0.000 0.839 62 D CB -0.281 40.561 40.800 0.070 0.000 0.948 62 D HN 0.696 nan 8.370 nan 0.000 0.460 63 S N -0.102 115.586 115.700 -0.021 0.000 2.474 63 S HA -0.086 4.343 4.470 -0.067 0.000 0.235 63 S C 1.909 176.380 174.600 -0.214 0.000 0.997 63 S CA 1.030 59.181 58.200 -0.083 0.000 0.949 63 S CB -0.221 62.946 63.200 -0.054 0.000 0.766 63 S HN 0.270 nan 8.310 nan 0.000 0.517 64 V N -3.119 116.613 119.914 -0.303 0.000 3.604 64 V HA 0.414 4.494 4.120 -0.067 0.000 0.277 64 V C 0.517 176.339 176.094 -0.453 0.000 1.399 64 V CA -0.566 61.344 62.300 -0.651 0.000 1.034 64 V CB -0.682 30.472 31.823 -1.114 0.000 0.824 64 V HN 0.213 nan 8.190 nan 0.000 0.439 65 K N 1.417 121.675 120.400 -0.236 0.000 2.504 65 K HA 0.308 4.588 4.320 -0.067 0.000 0.278 65 K C 1.405 177.872 176.600 -0.223 0.000 1.025 65 K CA 1.431 57.588 56.287 -0.216 0.000 1.093 65 K CB 0.110 32.603 32.500 -0.011 0.000 0.873 65 K HN 0.770 nan 8.250 nan 0.000 0.483 66 G N 3.794 112.429 108.800 -0.275 0.000 2.336 66 G HA2 -0.324 3.596 3.960 -0.067 0.000 0.233 66 G HA3 -0.324 3.596 3.960 -0.067 0.000 0.233 66 G C 0.970 175.797 174.900 -0.122 0.000 1.053 66 G CA 0.379 45.384 45.100 -0.159 0.000 0.625 66 G HN 0.693 nan 8.290 nan 0.000 0.511 67 R N -0.959 119.467 120.500 -0.123 0.000 2.195 67 R HA 0.386 4.686 4.340 -0.067 0.000 0.197 67 R C 0.263 176.701 176.300 0.229 0.000 0.990 67 R CA 0.410 56.525 56.100 0.025 0.000 1.048 67 R CB 0.246 30.558 30.300 0.020 0.000 0.997 67 R HN 0.282 nan 8.270 nan 0.000 0.502 68 F N 0.550 120.365 119.950 -0.225 0.000 2.470 68 F HA 0.414 4.927 4.527 -0.023 0.000 0.329 68 F C 0.139 175.803 175.800 -0.227 0.000 1.072 68 F CA -1.286 56.605 58.000 -0.181 0.000 0.989 68 F CB 1.977 40.922 39.000 -0.092 0.000 1.193 68 F HN -0.312 nan 8.300 nan 0.000 0.481 69 T N 3.761 118.390 114.554 0.125 0.000 2.949 69 T HA 0.445 4.754 4.350 -0.067 0.000 0.300 69 T C -0.475 174.384 174.700 0.264 0.000 0.988 69 T CA -0.366 61.851 62.100 0.194 0.000 0.993 69 T CB 1.447 70.366 68.868 0.086 0.000 0.984 69 T HN 0.486 nan 8.240 nan 0.000 0.442 70 I N 3.643 124.468 120.570 0.426 0.000 2.532 70 I HA 0.643 4.773 4.170 -0.067 0.000 0.292 70 I C 0.196 176.462 176.117 0.249 0.000 1.014 70 I CA 0.341 61.828 61.300 0.313 0.000 1.340 70 I CB 0.660 38.823 38.000 0.272 0.000 1.422 70 I HN 0.854 nan 8.210 nan 0.000 0.528 71 S N 6.693 122.562 115.700 0.280 0.000 2.672 71 S HA 0.748 5.178 4.470 -0.067 0.000 0.271 71 S C -1.047 173.743 174.600 0.318 0.000 1.171 71 S CA -1.078 57.271 58.200 0.248 0.000 0.817 71 S CB 2.001 65.334 63.200 0.221 0.000 1.150 71 S HN 0.891 nan 8.310 nan 0.000 0.478 72 R N -0.222 120.452 120.500 0.289 0.000 2.663 72 R HA 0.663 4.963 4.340 -0.067 0.000 0.267 72 R C -2.495 173.979 176.300 0.290 0.000 1.038 72 R CA -0.668 55.604 56.100 0.287 0.000 0.886 72 R CB 1.397 31.830 30.300 0.222 0.000 1.249 72 R HN 0.589 nan 8.270 nan 0.000 0.463 73 D N 1.362 121.938 120.400 0.293 0.000 2.420 73 D HA 0.233 4.833 4.640 -0.067 0.000 0.255 73 D C -0.337 176.088 176.300 0.208 0.000 1.185 73 D CA -0.537 53.602 54.000 0.233 0.000 0.904 73 D CB 1.223 42.187 40.800 0.273 0.000 1.102 73 D HN 0.542 nan 8.370 nan 0.000 0.534 74 N N 0.907 119.740 118.700 0.222 0.000 2.223 74 N HA -0.167 4.532 4.740 -0.067 0.000 0.185 74 N C 1.783 177.382 175.510 0.149 0.000 1.016 74 N CA 1.269 54.479 53.050 0.266 0.000 0.863 74 N CB 0.029 38.602 38.487 0.144 0.000 0.983 74 N HN 0.517 nan 8.380 nan 0.000 0.429 75 S N 0.166 115.915 115.700 0.082 0.000 2.428 75 S HA 0.026 4.456 4.470 -0.067 0.000 0.230 75 S C 1.354 175.954 174.600 -0.000 0.000 1.014 75 S CA 0.664 58.886 58.200 0.036 0.000 0.957 75 S CB -0.022 63.196 63.200 0.030 0.000 0.784 75 S HN 0.234 nan 8.310 nan 0.000 0.499 76 K N 1.039 121.433 120.400 -0.010 0.000 2.374 76 K HA 0.247 4.526 4.320 -0.067 0.000 0.196 76 K C -0.414 176.063 176.600 -0.205 0.000 1.023 76 K CA 0.121 56.369 56.287 -0.065 0.000 1.103 76 K CB -0.266 32.229 32.500 -0.008 0.000 0.848 76 K HN 0.480 nan 8.250 nan 0.000 0.528 77 N N 1.310 119.837 118.700 -0.288 0.000 2.727 77 N HA -0.147 4.553 4.740 -0.067 0.000 0.249 77 N C -1.240 173.564 175.510 -1.175 0.000 1.048 77 N CA 0.706 53.296 53.050 -0.765 0.000 0.714 77 N CB -0.919 37.257 38.487 -0.519 0.000 0.959 77 N HN 0.091 nan 8.380 nan 0.000 0.544 78 T N 0.381 114.378 114.554 -0.930 0.000 2.886 78 T HA 0.582 4.892 4.350 -0.067 0.000 0.292 78 T C -0.662 173.668 174.700 -0.617 0.000 1.012 78 T CA -0.639 61.005 62.100 -0.760 0.000 0.982 78 T CB 2.277 70.815 68.868 -0.550 0.000 1.018 78 T HN 0.188 nan 8.240 nan 0.000 0.451 79 L N 3.119 124.050 121.223 -0.488 0.000 2.331 79 L HA 0.744 5.044 4.340 -0.067 0.000 0.275 79 L C -1.744 174.968 176.870 -0.264 0.000 1.022 79 L CA -0.497 54.242 54.840 -0.168 0.000 0.812 79 L CB 0.811 42.858 42.059 -0.019 0.000 1.257 79 L HN 0.668 nan 8.230 nan 0.000 0.435 80 Y N 4.233 124.763 120.300 0.382 0.000 2.536 80 Y HA 0.699 5.207 4.550 -0.070 0.000 0.347 80 Y C -0.960 175.094 175.900 0.257 0.000 1.000 80 Y CA -0.903 57.374 58.100 0.296 0.000 1.051 80 Y CB 2.038 40.564 38.460 0.111 0.000 1.259 80 Y HN 0.508 nan 8.280 nan 0.000 0.468 81 L N 2.732 123.945 121.223 -0.018 0.000 2.446 81 L HA 0.461 4.761 4.340 -0.067 0.000 0.268 81 L C -1.166 175.475 176.870 -0.382 0.000 0.975 81 L CA -0.616 53.991 54.840 -0.387 0.000 0.848 81 L CB 1.608 42.917 42.059 -1.249 0.000 1.225 81 L HN 0.644 nan 8.230 nan 0.000 0.410 82 Q N 4.927 124.589 119.800 -0.231 0.000 2.294 82 Q HA 0.588 4.888 4.340 -0.067 0.000 0.257 82 Q C -1.376 174.404 176.000 -0.368 0.000 0.955 82 Q CA 0.378 56.035 55.803 -0.243 0.000 0.936 82 Q CB 1.019 29.684 28.738 -0.122 0.000 1.188 82 Q HN 0.662 nan 8.270 nan 0.000 0.420 83 M N 4.150 123.454 119.600 -0.493 0.000 2.125 83 M HA 0.481 4.921 4.480 -0.067 0.000 0.321 83 M C -0.792 175.354 176.300 -0.256 0.000 0.983 83 M CA -0.667 54.238 55.300 -0.658 0.000 0.934 83 M CB 1.448 33.408 32.600 -1.067 0.000 1.542 83 M HN 0.487 nan 8.290 nan 0.000 0.424 84 N N 0.671 119.344 118.700 -0.045 0.000 2.402 84 N HA 0.300 5.000 4.740 -0.067 0.000 0.294 84 N C -0.181 175.364 175.510 0.057 0.000 1.203 84 N CA -0.239 52.806 53.050 -0.008 0.000 0.838 84 N CB 1.936 40.419 38.487 -0.005 0.000 1.306 84 N HN 0.751 nan 8.380 nan 0.000 0.510 85 S N 0.233 115.946 115.700 0.022 0.000 3.550 85 S HA -0.188 4.242 4.470 -0.067 0.000 0.372 85 S C -0.172 174.463 174.600 0.059 0.000 0.966 85 S CA -0.037 58.181 58.200 0.030 0.000 1.229 85 S CB -1.664 61.550 63.200 0.024 0.000 0.917 85 S HN 0.416 nan 8.310 nan 0.000 0.496 86 L N 2.367 123.622 121.223 0.053 0.000 2.426 86 L HA 0.394 4.694 4.340 -0.067 0.000 0.271 86 L C 1.189 178.097 176.870 0.063 0.000 1.169 86 L CA 0.117 55.006 54.840 0.080 0.000 0.836 86 L CB 0.434 42.511 42.059 0.030 0.000 1.112 86 L HN 0.426 nan 8.230 nan 0.000 0.465 87 R N 2.108 122.658 120.500 0.083 0.000 2.803 87 R HA 0.491 4.790 4.340 -0.067 0.000 0.276 87 R C 0.681 177.021 176.300 0.066 0.000 0.978 87 R CA -0.442 55.693 56.100 0.059 0.000 0.939 87 R CB 1.385 31.714 30.300 0.048 0.000 1.179 87 R HN 0.708 nan 8.270 nan 0.000 0.472 88 A N 1.845 124.693 122.820 0.048 0.000 1.929 88 A HA -0.318 3.961 4.320 -0.067 0.000 0.221 88 A C 1.847 179.468 177.584 0.061 0.000 1.211 88 A CA 2.403 54.469 52.037 0.048 0.000 0.657 88 A CB -0.787 18.233 19.000 0.034 0.000 0.827 88 A HN 0.947 nan 8.150 nan 0.000 0.462 89 E N -0.762 119.473 120.200 0.058 0.000 2.396 89 E HA -0.227 4.083 4.350 -0.067 0.000 0.200 89 E C 0.386 177.044 176.600 0.097 0.000 1.023 89 E CA 1.349 57.785 56.400 0.061 0.000 0.857 89 E CB -0.375 29.350 29.700 0.041 0.000 0.775 89 E HN 0.597 nan 8.360 nan 0.000 0.525 90 D N 0.994 121.478 120.400 0.141 0.000 2.349 90 D HA -0.000 4.600 4.640 -0.067 0.000 0.215 90 D C -0.026 176.442 176.300 0.280 0.000 1.016 90 D CA 0.403 54.557 54.000 0.257 0.000 0.870 90 D CB 0.126 41.114 40.800 0.314 0.000 0.917 90 D HN 0.050 nan 8.370 nan 0.000 0.524 91 T N 1.570 116.226 114.554 0.169 0.000 2.829 91 T HA 0.414 4.724 4.350 -0.067 0.000 0.293 91 T C 0.218 174.995 174.700 0.128 0.000 0.970 91 T CA 0.108 62.296 62.100 0.146 0.000 1.168 91 T CB 0.671 69.591 68.868 0.086 0.000 0.911 91 T HN 0.155 nan 8.240 nan 0.000 0.535 92 A N 3.151 126.068 122.820 0.161 0.000 2.522 92 A HA 0.553 4.833 4.320 -0.067 0.000 0.291 92 A C -1.042 176.580 177.584 0.063 0.000 1.039 92 A CA -0.834 51.217 52.037 0.024 0.000 0.643 92 A CB 0.734 19.612 19.000 -0.204 0.000 1.310 92 A HN 0.544 nan 8.150 nan 0.000 0.436 93 V N 1.408 121.297 119.914 -0.042 0.000 2.432 93 V HA 0.353 4.432 4.120 -0.067 0.000 0.271 93 V C -0.995 174.977 176.094 -0.204 0.000 1.046 93 V CA 0.206 62.453 62.300 -0.089 0.000 0.945 93 V CB 0.271 31.983 31.823 -0.186 0.000 0.992 93 V HN 0.631 nan 8.190 nan 0.000 0.471 94 Y N 4.773 125.018 120.300 -0.092 0.000 2.335 94 Y HA 0.511 5.015 4.550 -0.076 0.000 0.339 94 Y C -0.158 175.822 175.900 0.134 0.000 0.987 94 Y CA -0.521 57.638 58.100 0.098 0.000 1.140 94 Y CB 0.914 39.419 38.460 0.075 0.000 1.173 94 Y HN 0.528 nan 8.280 nan 0.000 0.486 95 Y N 2.120 122.728 120.300 0.512 0.000 2.342 95 Y HA 0.441 4.950 4.550 -0.068 0.000 0.334 95 Y C 0.457 176.506 175.900 0.248 0.000 1.067 95 Y CA -1.205 57.147 58.100 0.420 0.000 1.128 95 Y CB 1.013 39.783 38.460 0.517 0.000 1.200 95 Y HN 0.683 nan 8.280 nan 0.000 0.464 96 c N 1.104 119.716 118.600 0.021 0.000 2.466 96 c HA 0.961 5.491 4.570 -0.067 0.000 0.379 96 c C 0.134 174.010 174.090 -0.356 0.000 1.251 96 c CA -0.702 55.288 56.329 -0.565 0.000 2.263 96 c CB -0.180 41.693 42.510 -1.063 0.000 2.511 96 c HN 0.962 nan 8.230 nan 0.000 0.573 97 A N 2.902 125.402 122.820 -0.533 0.000 2.486 97 A HA 0.779 5.059 4.320 -0.067 0.000 0.300 97 A C -0.535 176.715 177.584 -0.557 0.000 1.048 97 A CA -0.668 50.966 52.037 -0.672 0.000 0.696 97 A CB 1.017 19.343 19.000 -1.123 0.000 1.278 97 A HN 1.025 nan 8.150 nan 0.000 0.405 98 R N 1.437 121.677 120.500 -0.433 0.000 2.297 98 R HA 0.525 4.824 4.340 -0.067 0.000 0.308 98 R C 0.616 176.732 176.300 -0.305 0.000 1.029 98 R CA 1.245 57.119 56.100 -0.376 0.000 0.929 98 R CB 0.638 30.622 30.300 -0.527 0.000 1.046 98 R HN 2.270 nan 8.270 nan 0.000 0.461 99 G N 2.661 111.341 108.800 -0.199 0.000 2.795 99 G HA2 -0.288 3.632 3.960 -0.067 0.000 0.664 99 G HA3 -0.288 3.632 3.960 -0.067 0.000 0.664 99 G C 0.053 174.846 174.900 -0.179 0.000 1.381 99 G CA 0.021 45.123 45.100 0.002 0.000 0.853 99 G HN 0.687 nan 8.290 nan 0.000 0.545 100 R N -0.496 119.911 120.500 -0.156 0.000 2.193 100 R HA 0.155 4.455 4.340 -0.067 0.000 0.229 100 R C 1.889 178.017 176.300 -0.287 0.000 1.110 100 R CA 2.454 58.353 56.100 -0.334 0.000 0.988 100 R CB -0.398 29.561 30.300 -0.568 0.000 0.871 100 R HN 0.525 nan 8.270 nan 0.000 0.458 101 F N -1.509 118.549 119.950 0.181 0.000 2.664 101 F HA 0.264 4.753 4.527 -0.065 0.000 0.303 101 F C -0.273 175.781 175.800 0.424 0.000 1.092 101 F CA -0.501 57.672 58.000 0.287 0.000 1.305 101 F CB 0.187 39.280 39.000 0.154 0.000 1.054 101 F HN -0.220 nan 8.300 nan 0.000 0.565 102 F N 1.194 121.205 119.950 0.101 0.000 3.027 102 F HA -0.282 4.203 4.527 -0.071 0.000 0.276 102 F C 1.371 177.229 175.800 0.096 0.000 0.967 102 F CA 0.182 58.157 58.000 -0.043 0.000 0.929 102 F CB -2.001 37.009 39.000 0.017 0.000 0.873 102 F HN 0.244 nan 8.300 nan 0.000 0.787 103 D N -0.985 119.516 120.400 0.168 0.000 2.312 103 D HA -0.084 4.516 4.640 -0.067 0.000 0.211 103 D C 0.233 176.412 176.300 -0.202 0.000 0.964 103 D CA 1.311 55.328 54.000 0.030 0.000 0.877 103 D CB -0.064 40.733 40.800 -0.004 0.000 0.924 103 D HN 0.453 nan 8.370 nan 0.000 0.515 104 Y N -1.792 118.514 120.300 0.010 0.000 2.504 104 Y HA 0.436 4.945 4.550 -0.068 0.000 0.344 104 Y C -1.010 174.908 175.900 0.030 0.000 1.023 104 Y CA -1.259 56.868 58.100 0.045 0.000 1.020 104 Y CB 1.495 39.867 38.460 -0.148 0.000 1.282 104 Y HN -0.245 nan 8.280 nan 0.000 0.454 105 W N 1.053 122.419 121.300 0.111 0.000 2.761 105 W HA 0.702 5.321 4.660 -0.068 0.000 0.340 105 W C 0.364 176.960 176.519 0.129 0.000 1.072 105 W CA -0.975 56.419 57.345 0.083 0.000 1.215 105 W CB 1.717 31.165 29.460 -0.020 0.000 1.420 105 W HN 0.682 nan 8.180 nan 0.000 0.519 106 G N 0.472 109.482 108.800 0.351 0.000 2.563 106 G HA2 0.247 4.167 3.960 -0.067 0.000 0.283 106 G HA3 0.247 4.167 3.960 -0.067 0.000 0.283 106 G C 0.499 175.662 174.900 0.437 0.000 1.309 106 G CA -0.437 44.844 45.100 0.302 0.000 1.022 106 G HN 0.624 nan 8.290 nan 0.000 0.501 107 Q N -1.048 118.940 119.800 0.314 0.000 2.432 107 Q HA 0.341 4.640 4.340 -0.067 0.000 0.205 107 Q C 0.972 177.137 176.000 0.276 0.000 0.945 107 Q CA 0.480 56.469 55.803 0.311 0.000 0.924 107 Q CB 0.018 28.866 28.738 0.183 0.000 1.016 107 Q HN 1.411 nan 8.270 nan 0.000 0.503 108 G N 0.154 109.065 108.800 0.185 0.000 2.692 108 G HA2 -0.140 3.780 3.960 -0.067 0.000 0.686 108 G HA3 -0.140 3.780 3.960 -0.067 0.000 0.686 108 G C -0.987 173.900 174.900 -0.021 0.000 1.243 108 G CA -0.240 44.779 45.100 -0.135 0.000 0.782 108 G HN 0.215 nan 8.290 nan 0.000 0.625 109 T N 0.288 114.843 114.554 0.002 0.000 2.881 109 T HA 0.554 4.864 4.350 -0.067 0.000 0.290 109 T C -0.384 174.353 174.700 0.061 0.000 1.000 109 T CA -0.442 61.687 62.100 0.048 0.000 0.978 109 T CB 1.200 70.116 68.868 0.079 0.000 0.997 109 T HN 1.507 nan 8.240 nan 0.000 0.443 110 L N 6.558 127.806 121.223 0.043 0.000 2.313 110 L HA 0.596 4.895 4.340 -0.067 0.000 0.282 110 L C -0.815 176.093 176.870 0.062 0.000 1.092 110 L CA 0.119 54.996 54.840 0.062 0.000 0.831 110 L CB 0.627 42.709 42.059 0.038 0.000 1.159 110 L HN 0.446 nan 8.230 nan 0.000 0.442 111 V N 4.829 124.818 119.914 0.125 0.000 2.334 111 V HA 0.409 4.489 4.120 -0.067 0.000 0.281 111 V C 0.110 176.256 176.094 0.087 0.000 1.016 111 V CA -0.440 61.900 62.300 0.067 0.000 0.832 111 V CB 1.311 33.129 31.823 -0.007 0.000 0.999 111 V HN 0.838 nan 8.190 nan 0.000 0.439 112 T N 4.795 119.373 114.554 0.040 0.000 2.788 112 T HA 0.403 4.713 4.350 -0.067 0.000 0.296 112 T C -0.172 174.544 174.700 0.026 0.000 1.009 112 T CA -0.284 61.840 62.100 0.041 0.000 0.949 112 T CB 1.297 70.182 68.868 0.028 0.000 0.946 112 T HN 0.307 nan 8.240 nan 0.000 0.453 113 V N 4.085 124.023 119.914 0.039 0.000 2.334 113 V HA 0.334 4.414 4.120 -0.067 0.000 0.267 113 V C 0.593 176.702 176.094 0.026 0.000 1.040 113 V CA -0.313 62.004 62.300 0.029 0.000 0.866 113 V CB 0.796 32.645 31.823 0.044 0.000 1.019 113 V HN 0.863 nan 8.190 nan 0.000 0.468 114 S N 0.000 115.709 115.700 0.015 0.000 2.498 114 S HA 0.000 4.430 4.470 -0.067 0.000 0.327 114 S CA 0.000 58.208 58.200 0.014 0.000 1.107 114 S CB 0.000 63.206 63.200 0.010 0.000 0.593 114 S HN 0.000 nan 8.310 nan 0.000 0.517