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 2vh5_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL SAAASGFTFS TFSMNWVRQA PGKGLEWVSY DATA SEQUENCE ISRTSKTIYY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYVARGR 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 0.000 176.598 176.600 -0.003 0.000 1.382 1 E CA 0.000 56.405 56.400 0.008 0.000 0.976 1 E CB 0.000 29.709 29.700 0.015 0.000 0.812 2 V N 3.812 123.676 119.914 -0.083 0.000 2.485 2 V HA 0.058 4.136 4.120 -0.070 0.000 0.287 2 V C 0.031 176.092 176.094 -0.054 0.000 1.022 2 V CA 0.830 63.037 62.300 -0.155 0.000 1.067 2 V CB 0.746 32.072 31.823 -0.827 0.000 0.967 2 V HN 0.136 nan 8.190 nan 0.000 0.479 3 Q N 5.216 125.065 119.800 0.081 0.000 2.331 3 Q HA 0.579 4.877 4.340 -0.070 0.000 0.272 3 Q C -1.336 174.736 176.000 0.119 0.000 1.062 3 Q CA -0.605 55.246 55.803 0.079 0.000 0.806 3 Q CB 3.071 31.835 28.738 0.043 0.000 1.312 3 Q HN 0.612 nan 8.270 nan 0.000 0.431 4 L N 3.220 124.498 121.223 0.092 0.000 2.377 4 L HA 0.383 4.681 4.340 -0.070 0.000 0.270 4 L C -1.090 175.805 176.870 0.041 0.000 0.991 4 L CA -0.637 54.238 54.840 0.058 0.000 0.851 4 L CB 1.287 43.379 42.059 0.055 0.000 1.218 4 L HN 0.253 nan 8.230 nan 0.000 0.420 5 L N 3.502 124.727 121.223 0.003 0.000 2.276 5 L HA 0.416 4.714 4.340 -0.070 0.000 0.286 5 L C 0.091 176.972 176.870 0.017 0.000 1.024 5 L CA -0.401 54.450 54.840 0.019 0.000 0.826 5 L CB 1.230 43.291 42.059 0.004 0.000 1.211 5 L HN 0.519 nan 8.230 nan 0.000 0.422 6 E N 1.749 121.990 120.200 0.068 0.000 2.313 6 E HA 0.630 4.938 4.350 -0.070 0.000 0.272 6 E C -0.183 176.471 176.600 0.091 0.000 1.038 6 E CA -0.192 56.278 56.400 0.117 0.000 0.863 6 E CB 1.373 31.200 29.700 0.211 0.000 1.060 6 E HN 0.615 nan 8.360 nan 0.000 0.402 7 S N -0.132 115.621 115.700 0.090 0.000 2.656 7 S HA 0.765 5.193 4.470 -0.070 0.000 0.273 7 S C 0.557 175.179 174.600 0.036 0.000 1.168 7 S CA -0.455 57.776 58.200 0.052 0.000 0.817 7 S CB 1.605 64.823 63.200 0.030 0.000 1.146 7 S HN 0.934 nan 8.310 nan 0.000 0.475 8 G N -0.633 108.170 108.800 0.005 0.000 2.184 8 G HA2 0.072 3.990 3.960 -0.070 0.000 0.206 8 G HA3 0.072 3.990 3.960 -0.070 0.000 0.206 8 G C 0.657 175.520 174.900 -0.062 0.000 0.995 8 G CA 0.106 45.188 45.100 -0.030 0.000 0.651 8 G HN 1.490 nan 8.290 nan 0.000 0.511 9 G N -0.346 108.430 108.800 -0.039 0.000 2.684 9 G HA2 0.739 4.657 3.960 -0.070 0.000 0.255 9 G HA3 0.739 4.657 3.960 -0.070 0.000 0.255 9 G C 0.661 175.541 174.900 -0.035 0.000 1.219 9 G CA 1.005 46.078 45.100 -0.045 0.000 0.901 9 G HN 1.833 nan 8.290 nan 0.000 0.548 10 G N -1.700 107.083 108.800 -0.028 0.000 2.369 10 G HA2 0.425 4.343 3.960 -0.070 0.000 0.293 10 G HA3 0.425 4.343 3.960 -0.070 0.000 0.293 10 G C -1.501 173.388 174.900 -0.018 0.000 1.301 10 G CA -0.507 44.581 45.100 -0.019 0.000 0.913 10 G HN 1.139 nan 8.290 nan 0.000 0.540 11 L N 0.396 121.612 121.223 -0.012 0.000 2.331 11 L HA 0.738 5.036 4.340 -0.070 0.000 0.278 11 L C 0.126 176.986 176.870 -0.017 0.000 1.106 11 L CA -0.086 54.749 54.840 -0.008 0.000 0.824 11 L CB 1.237 43.295 42.059 -0.003 0.000 1.142 11 L HN 0.786 nan 8.230 nan 0.000 0.443 12 V N 3.032 122.937 119.914 -0.014 0.000 3.049 12 V HA 0.477 4.555 4.120 -0.070 0.000 0.309 12 V C -0.686 175.403 176.094 -0.009 0.000 1.148 12 V CA -1.116 61.172 62.300 -0.019 0.000 0.990 12 V CB 1.743 33.545 31.823 -0.034 0.000 1.039 12 V HN 0.646 nan 8.190 nan 0.000 0.430 13 Q N 1.566 121.360 119.800 -0.010 0.000 2.306 13 Q HA 0.378 4.675 4.340 -0.070 0.000 0.241 13 Q C -2.538 173.462 176.000 -0.000 0.000 0.948 13 Q CA -1.832 53.969 55.803 -0.004 0.000 0.886 13 Q CB 0.956 29.691 28.738 -0.006 0.000 1.227 13 Q HN 0.448 nan 8.270 nan 0.000 0.457 14 P HA 0.039 nan 4.420 nan 0.000 0.263 14 P C 0.599 177.902 177.300 0.005 0.000 1.195 14 P CA 0.888 63.993 63.100 0.009 0.000 0.762 14 P CB 0.386 32.093 31.700 0.010 0.000 0.799 15 G N 1.927 110.731 108.800 0.007 0.000 2.279 15 G HA2 -0.161 3.757 3.960 -0.070 0.000 0.223 15 G HA3 -0.161 3.757 3.960 -0.070 0.000 0.223 15 G C 0.689 175.587 174.900 -0.005 0.000 1.015 15 G CA -0.108 44.993 45.100 0.002 0.000 0.621 15 G HN 0.859 nan 8.290 nan 0.000 0.506 16 G N 0.120 108.913 108.800 -0.010 0.000 2.529 16 G HA2 0.633 4.551 3.960 -0.070 0.000 0.277 16 G HA3 0.633 4.551 3.960 -0.070 0.000 0.277 16 G C 0.395 175.274 174.900 -0.034 0.000 1.383 16 G CA 1.285 46.371 45.100 -0.023 0.000 1.050 16 G HN 1.858 nan 8.290 nan 0.000 0.526 17 S N -2.007 113.659 115.700 -0.057 0.000 2.579 17 S HA 0.760 5.188 4.470 -0.070 0.000 0.272 17 S C -1.139 173.388 174.600 -0.122 0.000 1.141 17 S CA -0.884 57.262 58.200 -0.090 0.000 0.843 17 S CB 1.910 65.060 63.200 -0.082 0.000 1.122 17 S HN 0.594 nan 8.310 nan 0.000 0.468 18 L N 0.557 121.668 121.223 -0.186 0.000 2.466 18 L HA 0.649 4.947 4.340 -0.070 0.000 0.258 18 L C -0.968 175.751 176.870 -0.250 0.000 0.973 18 L CA -0.780 53.938 54.840 -0.203 0.000 0.826 18 L CB 2.674 44.591 42.059 -0.236 0.000 1.372 18 L HN 0.855 nan 8.230 nan 0.000 0.409 19 R N 2.012 122.399 120.500 -0.188 0.000 2.343 19 R HA 0.652 4.950 4.340 -0.070 0.000 0.320 19 R C -1.566 174.644 176.300 -0.149 0.000 0.956 19 R CA -0.355 55.645 56.100 -0.167 0.000 0.836 19 R CB 1.040 31.286 30.300 -0.089 0.000 1.151 19 R HN 0.347 nan 8.270 nan 0.000 0.450 20 L N 2.332 123.422 121.223 -0.222 0.000 2.334 20 L HA 0.596 4.894 4.340 -0.070 0.000 0.275 20 L C -0.433 176.468 176.870 0.053 0.000 1.036 20 L CA 0.104 54.825 54.840 -0.197 0.000 0.807 20 L CB 2.053 43.768 42.059 -0.573 0.000 1.231 20 L HN 0.755 nan 8.230 nan 0.000 0.438 21 S N 0.829 116.617 115.700 0.148 0.000 2.599 21 S HA 0.940 5.368 4.470 -0.070 0.000 0.287 21 S C -1.143 173.544 174.600 0.144 0.000 1.105 21 S CA -0.633 57.627 58.200 0.101 0.000 0.899 21 S CB 2.090 65.288 63.200 -0.004 0.000 1.100 21 S HN 0.735 nan 8.310 nan 0.000 0.482 22 A N 1.084 123.868 122.820 -0.060 0.000 2.408 22 A HA 0.826 5.104 4.320 -0.070 0.000 0.295 22 A C -0.704 176.729 177.584 -0.252 0.000 1.040 22 A CA -0.649 51.311 52.037 -0.129 0.000 0.707 22 A CB 1.091 19.944 19.000 -0.245 0.000 1.235 22 A HN 1.064 nan 8.150 nan 0.000 0.418 23 A N 1.645 124.347 122.820 -0.197 0.000 2.274 23 A HA 0.763 5.041 4.320 -0.070 0.000 0.309 23 A C 0.371 177.807 177.584 -0.246 0.000 1.226 23 A CA 0.183 52.070 52.037 -0.251 0.000 0.853 23 A CB 0.510 19.408 19.000 -0.170 0.000 1.146 23 A HN 2.171 nan 8.150 nan 0.000 0.518 24 A N 2.446 125.025 122.820 -0.402 0.000 2.301 24 A HA 0.808 5.086 4.320 -0.070 0.000 0.312 24 A C 0.342 177.692 177.584 -0.391 0.000 1.182 24 A CA 0.220 52.022 52.037 -0.392 0.000 0.826 24 A CB 0.448 19.046 19.000 -0.669 0.000 1.134 24 A HN 2.133 nan 8.150 nan 0.000 0.501 25 S N 0.369 115.903 115.700 -0.276 0.000 2.615 25 S HA 0.692 5.120 4.470 -0.070 0.000 0.269 25 S C 0.479 175.042 174.600 -0.062 0.000 1.161 25 S CA 0.220 58.293 58.200 -0.212 0.000 0.817 25 S CB 0.923 64.055 63.200 -0.113 0.000 1.131 25 S HN 2.597 nan 8.310 nan 0.000 0.467 26 G N 0.170 108.946 108.800 -0.039 0.000 2.168 26 G HA2 -0.135 3.783 3.960 -0.070 0.000 0.263 26 G HA3 -0.135 3.783 3.960 -0.070 0.000 0.263 26 G C -0.122 174.880 174.900 0.171 0.000 0.977 26 G CA 0.967 46.100 45.100 0.056 0.000 0.659 26 G HN 2.037 nan 8.290 nan 0.000 0.533 27 F N -2.575 117.354 119.950 -0.036 0.000 2.713 27 F HA 0.717 5.201 4.527 -0.071 0.000 0.311 27 F C -0.277 175.585 175.800 0.103 0.000 1.141 27 F CA -0.914 57.099 58.000 0.023 0.000 0.939 27 F CB 0.653 39.636 39.000 -0.029 0.000 1.325 27 F HN -0.007 nan 8.300 nan 0.000 0.453 28 T N 3.136 117.830 114.554 0.233 0.000 2.739 28 T HA 0.127 4.435 4.350 -0.070 0.000 0.298 28 T C 0.413 175.251 174.700 0.231 0.000 0.929 28 T CA -0.071 62.107 62.100 0.129 0.000 1.014 28 T CB 0.078 69.019 68.868 0.122 0.000 0.914 28 T HN 0.595 nan 8.240 nan 0.000 0.509 29 F N 3.742 123.599 119.950 -0.155 0.000 2.186 29 F HA -0.120 4.364 4.527 -0.072 0.000 0.299 29 F C 2.454 178.307 175.800 0.090 0.000 1.090 29 F CA 1.686 59.627 58.000 -0.098 0.000 1.307 29 F CB -0.312 38.524 39.000 -0.273 0.000 1.019 29 F HN 0.575 nan 8.300 nan 0.000 0.489 30 S N -1.137 114.521 115.700 -0.070 0.000 2.453 30 S HA -0.160 4.268 4.470 -0.070 0.000 0.231 30 S C 1.922 176.422 174.600 -0.166 0.000 1.005 30 S CA 1.127 59.218 58.200 -0.181 0.000 0.949 30 S CB -1.536 61.634 63.200 -0.051 0.000 0.774 30 S HN 0.564 nan 8.310 nan 0.000 0.510 31 T N -1.735 112.754 114.554 -0.107 0.000 3.118 31 T HA 0.259 4.567 4.350 -0.070 0.000 0.260 31 T C 0.084 174.536 174.700 -0.413 0.000 1.139 31 T CA -0.085 61.876 62.100 -0.232 0.000 1.085 31 T CB -0.663 68.055 68.868 -0.250 0.000 0.934 31 T HN 0.337 nan 8.240 nan 0.000 0.518 32 F N 2.429 122.321 119.950 -0.095 0.000 2.495 32 F HA 0.519 5.003 4.527 -0.071 0.000 0.327 32 F C 0.659 176.328 175.800 -0.218 0.000 1.103 32 F CA -1.234 56.710 58.000 -0.093 0.000 0.949 32 F CB 1.860 40.866 39.000 0.010 0.000 1.142 32 F HN 0.040 nan 8.300 nan 0.000 0.457 33 S N 3.633 119.358 115.700 0.042 0.000 2.564 33 S HA 0.564 4.992 4.470 -0.070 0.000 0.278 33 S C -0.375 174.132 174.600 -0.154 0.000 1.333 33 S CA -0.796 57.330 58.200 -0.124 0.000 1.048 33 S CB 0.759 63.940 63.200 -0.032 0.000 0.900 33 S HN 0.430 nan 8.310 nan 0.000 0.505 34 M N 2.872 122.304 119.600 -0.280 0.000 2.528 34 M HA 0.520 4.958 4.480 -0.070 0.000 0.321 34 M C -0.422 175.713 176.300 -0.276 0.000 1.153 34 M CA -0.797 54.348 55.300 -0.258 0.000 0.951 34 M CB 1.614 34.107 32.600 -0.178 0.000 1.705 34 M HN 0.715 nan 8.290 nan 0.000 0.451 35 N N 0.693 119.184 118.700 -0.349 0.000 2.328 35 N HA 0.518 5.216 4.740 -0.070 0.000 0.299 35 N C -1.697 173.658 175.510 -0.258 0.000 1.179 35 N CA -0.324 52.605 53.050 -0.203 0.000 0.793 35 N CB 2.059 40.373 38.487 -0.288 0.000 1.366 35 N HN 0.568 nan 8.380 nan 0.000 0.493 36 W N 0.499 121.793 121.300 -0.009 0.000 2.587 36 W HA 0.574 5.198 4.660 -0.061 0.000 0.324 36 W C -0.443 176.135 176.519 0.097 0.000 1.040 36 W CA -0.547 56.837 57.345 0.066 0.000 1.222 36 W CB 1.439 30.962 29.460 0.106 0.000 1.381 36 W HN -0.023 nan 8.180 nan 0.000 0.483 37 V N 3.960 124.154 119.914 0.466 0.000 2.823 37 V HA 0.624 4.702 4.120 -0.070 0.000 0.312 37 V C -0.147 176.172 176.094 0.375 0.000 1.072 37 V CA -1.309 61.261 62.300 0.451 0.000 0.937 37 V CB 1.875 34.061 31.823 0.606 0.000 1.013 37 V HN 0.600 nan 8.190 nan 0.000 0.430 38 R N 2.640 123.225 120.500 0.141 0.000 2.892 38 R HA 0.834 5.132 4.340 -0.070 0.000 0.265 38 R C -1.109 175.181 176.300 -0.017 0.000 1.025 38 R CA -0.918 55.047 56.100 -0.226 0.000 0.982 38 R CB 2.252 32.046 30.300 -0.844 0.000 1.185 38 R HN 0.653 nan 8.270 nan 0.000 0.484 39 Q N 1.354 121.101 119.800 -0.087 0.000 2.374 39 Q HA 0.408 4.706 4.340 -0.070 0.000 0.250 39 Q C -1.516 174.481 176.000 -0.005 0.000 0.918 39 Q CA -0.494 55.332 55.803 0.039 0.000 0.778 39 Q CB 2.171 31.025 28.738 0.194 0.000 1.328 39 Q HN 0.860 nan 8.270 nan 0.000 0.445 40 A N 5.095 127.918 122.820 0.004 0.000 2.462 40 A HA 0.494 4.772 4.320 -0.070 0.000 0.243 40 A C -2.262 175.339 177.584 0.029 0.000 1.076 40 A CA -0.899 51.148 52.037 0.016 0.000 0.773 40 A CB -0.083 18.931 19.000 0.022 0.000 1.010 40 A HN 0.553 nan 8.150 nan 0.000 0.493 41 P HA 0.186 nan 4.420 nan 0.000 0.275 41 P C 0.166 177.482 177.300 0.027 0.000 1.227 41 P CA 0.235 63.354 63.100 0.031 0.000 0.781 41 P CB 0.914 32.632 31.700 0.030 0.000 0.906 42 G N 2.892 111.707 108.800 0.024 0.000 3.963 42 G HA2 0.208 4.126 3.960 -0.070 0.000 0.315 42 G HA3 0.208 4.126 3.960 -0.070 0.000 0.315 42 G C 0.103 175.018 174.900 0.025 0.000 1.254 42 G CA -0.305 44.810 45.100 0.026 0.000 1.395 42 G HN 0.210 nan 8.290 nan 0.000 0.538 43 K N 0.321 120.739 120.400 0.031 0.000 2.583 43 K HA 0.665 4.943 4.320 -0.070 0.000 0.263 43 K C 0.943 177.565 176.600 0.036 0.000 1.038 43 K CA -0.624 55.681 56.287 0.030 0.000 1.031 43 K CB 0.581 33.100 32.500 0.032 0.000 1.399 43 K HN 0.267 nan 8.250 nan 0.000 0.531 44 G N -0.063 108.759 108.800 0.037 0.000 2.522 44 G HA2 0.489 4.407 3.960 -0.070 0.000 0.304 44 G HA3 0.489 4.407 3.960 -0.070 0.000 0.304 44 G C -0.467 174.476 174.900 0.072 0.000 1.210 44 G CA -0.711 44.414 45.100 0.041 0.000 0.960 44 G HN 0.268 nan 8.290 nan 0.000 0.497 45 L N 0.001 121.275 121.223 0.086 0.000 2.397 45 L HA 0.348 4.646 4.340 -0.070 0.000 0.271 45 L C 0.488 177.465 176.870 0.179 0.000 1.148 45 L CA 0.062 54.998 54.840 0.160 0.000 0.825 45 L CB 1.028 43.191 42.059 0.173 0.000 1.117 45 L HN 0.499 nan 8.230 nan 0.000 0.456 46 E N 2.770 123.104 120.200 0.223 0.000 2.279 46 E HA 0.088 4.396 4.350 -0.070 0.000 0.252 46 E C -1.372 175.420 176.600 0.319 0.000 0.894 46 E CA -0.774 55.761 56.400 0.225 0.000 0.785 46 E CB 0.984 30.767 29.700 0.138 0.000 1.237 46 E HN 0.494 nan 8.360 nan 0.000 0.418 47 W N 5.856 127.276 121.300 0.199 0.000 2.347 47 W HA 0.034 4.655 4.660 -0.064 0.000 0.333 47 W C -0.224 176.449 176.519 0.257 0.000 1.383 47 W CA 0.221 57.725 57.345 0.266 0.000 1.283 47 W CB 0.718 30.324 29.460 0.243 0.000 1.253 47 W HN 0.350 nan 8.180 nan 0.000 0.563 48 V N 4.129 123.787 119.914 -0.427 0.000 2.627 48 V HA 0.125 4.203 4.120 -0.070 0.000 0.239 48 V C 0.551 176.122 176.094 -0.871 0.000 1.077 48 V CA 1.156 63.212 62.300 -0.407 0.000 1.103 48 V CB 0.119 31.997 31.823 0.092 0.000 0.802 48 V HN 0.581 nan 8.190 nan 0.000 0.482 49 S N -1.817 113.367 115.700 -0.860 0.000 2.547 49 S HA 0.583 5.011 4.470 -0.070 0.000 0.270 49 S C -2.169 172.471 174.600 0.067 0.000 1.150 49 S CA -0.467 57.464 58.200 -0.449 0.000 0.850 49 S CB 1.755 64.949 63.200 -0.009 0.000 1.118 49 S HN 0.285 nan 8.310 nan 0.000 0.461 50 Y N 3.692 124.110 120.300 0.197 0.000 2.425 50 Y HA 0.804 5.309 4.550 -0.074 0.000 0.344 50 Y C -1.207 174.749 175.900 0.093 0.000 0.969 50 Y CA -0.786 57.502 58.100 0.313 0.000 1.052 50 Y CB 1.235 40.039 38.460 0.573 0.000 1.215 50 Y HN 0.742 nan 8.280 nan 0.000 0.451 51 I N 6.134 126.265 120.570 -0.731 0.000 2.499 51 I HA 0.389 4.517 4.170 -0.070 0.000 0.288 51 I C -0.494 175.104 176.117 -0.865 0.000 1.048 51 I CA -0.470 60.438 61.300 -0.652 0.000 1.062 51 I CB 1.528 39.387 38.000 -0.235 0.000 1.238 51 I HN 0.860 nan 8.210 nan 0.000 0.426 52 S N 5.917 121.247 115.700 -0.617 0.000 2.598 52 S HA 0.239 4.667 4.470 -0.070 0.000 0.256 52 S C 1.236 175.704 174.600 -0.221 0.000 1.350 52 S CA -0.294 57.728 58.200 -0.297 0.000 0.984 52 S CB 0.791 63.972 63.200 -0.031 0.000 0.930 52 S HN 0.793 nan 8.310 nan 0.000 0.577 53 R N 0.487 120.898 120.500 -0.148 0.000 2.113 53 R HA -0.111 4.187 4.340 -0.070 0.000 0.244 53 R C 2.354 178.573 176.300 -0.136 0.000 1.142 53 R CA 2.087 58.091 56.100 -0.160 0.000 0.953 53 R CB -1.015 29.214 30.300 -0.118 0.000 0.860 53 R HN 0.948 nan 8.270 nan 0.000 0.438 54 T N -3.372 111.130 114.554 -0.087 0.000 3.069 54 T HA 0.208 4.516 4.350 -0.070 0.000 0.252 54 T C 0.705 175.379 174.700 -0.043 0.000 1.053 54 T CA 0.284 62.351 62.100 -0.055 0.000 0.964 54 T CB 0.446 69.292 68.868 -0.035 0.000 1.005 54 T HN 0.170 nan 8.240 nan 0.000 0.532 55 S N 0.312 115.973 115.700 -0.065 0.000 2.929 55 S HA -0.246 4.182 4.470 -0.070 0.000 0.271 55 S C 1.144 175.720 174.600 -0.041 0.000 1.295 55 S CA 1.248 59.417 58.200 -0.053 0.000 1.277 55 S CB -1.752 61.440 63.200 -0.014 0.000 1.557 55 S HN 0.667 nan 8.310 nan 0.000 0.666 56 K N 2.097 122.477 120.400 -0.032 0.000 2.173 56 K HA -0.065 4.213 4.320 -0.070 0.000 0.207 56 K C 0.235 176.814 176.600 -0.036 0.000 1.046 56 K CA 2.013 58.286 56.287 -0.022 0.000 0.929 56 K CB -0.202 32.291 32.500 -0.012 0.000 0.720 56 K HN 0.549 nan 8.250 nan 0.000 0.453 57 T N 1.024 115.552 114.554 -0.044 0.000 2.809 57 T HA 0.517 4.825 4.350 -0.070 0.000 0.284 57 T C -0.542 174.086 174.700 -0.120 0.000 0.992 57 T CA -0.643 61.408 62.100 -0.082 0.000 0.957 57 T CB 1.120 70.002 68.868 0.024 0.000 0.942 57 T HN 0.034 nan 8.240 nan 0.000 0.439 58 I N 3.434 123.850 120.570 -0.257 0.000 2.498 58 I HA 0.503 4.631 4.170 -0.070 0.000 0.290 58 I C -1.215 174.679 176.117 -0.372 0.000 1.032 58 I CA -1.047 60.113 61.300 -0.235 0.000 1.073 58 I CB 1.880 39.786 38.000 -0.156 0.000 1.251 58 I HN 0.605 nan 8.210 nan 0.000 0.426 59 Y N 4.419 124.762 120.300 0.072 0.000 2.536 59 Y HA 0.612 5.115 4.550 -0.077 0.000 0.347 59 Y C -0.949 174.901 175.900 -0.083 0.000 1.000 59 Y CA -0.853 57.337 58.100 0.149 0.000 1.051 59 Y CB 2.405 41.087 38.460 0.371 0.000 1.259 59 Y HN 0.340 nan 8.280 nan 0.000 0.468 60 Y N 0.226 120.807 120.300 0.468 0.000 2.545 60 Y HA 0.689 5.221 4.550 -0.030 0.000 0.348 60 Y C -0.016 175.997 175.900 0.188 0.000 1.002 60 Y CA -1.578 56.610 58.100 0.148 0.000 1.039 60 Y CB 1.617 40.131 38.460 0.090 0.000 1.271 60 Y HN 0.673 nan 8.280 nan 0.000 0.467 61 A N 1.075 123.941 122.820 0.077 0.000 2.445 61 A HA 0.124 4.402 4.320 -0.070 0.000 0.242 61 A C 0.670 178.347 177.584 0.156 0.000 1.075 61 A CA -0.240 51.936 52.037 0.232 0.000 0.777 61 A CB 0.098 19.152 19.000 0.090 0.000 1.013 61 A HN 0.901 nan 8.150 nan 0.000 0.493 62 D N 1.082 121.576 120.400 0.157 0.000 2.133 62 D HA -0.147 4.451 4.640 -0.070 0.000 0.195 62 D C 2.079 178.380 176.300 0.003 0.000 0.997 62 D CA 2.001 56.049 54.000 0.081 0.000 0.840 62 D CB -0.275 40.570 40.800 0.075 0.000 0.947 62 D HN 0.555 nan 8.370 nan 0.000 0.452 63 S N -0.421 115.274 115.700 -0.009 0.000 2.423 63 S HA -0.174 4.254 4.470 -0.070 0.000 0.238 63 S C 1.758 176.233 174.600 -0.208 0.000 1.028 63 S CA 1.708 59.863 58.200 -0.076 0.000 1.000 63 S CB 0.034 63.205 63.200 -0.048 0.000 0.797 63 S HN 0.264 nan 8.310 nan 0.000 0.487 64 V N -2.602 117.154 119.914 -0.264 0.000 3.432 64 V HA 0.483 4.561 4.120 -0.070 0.000 0.298 64 V C 0.400 176.254 176.094 -0.400 0.000 1.464 64 V CA -0.428 61.530 62.300 -0.570 0.000 1.046 64 V CB -0.301 30.991 31.823 -0.885 0.000 0.887 64 V HN 0.131 nan 8.190 nan 0.000 0.441 65 K N 1.473 121.755 120.400 -0.196 0.000 2.416 65 K HA 0.436 4.714 4.320 -0.070 0.000 0.283 65 K C 1.321 177.808 176.600 -0.187 0.000 1.037 65 K CA 1.188 57.367 56.287 -0.179 0.000 0.995 65 K CB 0.379 32.884 32.500 0.009 0.000 0.938 65 K HN 0.731 nan 8.250 nan 0.000 0.475 66 G N 3.946 112.600 108.800 -0.244 0.000 2.258 66 G HA2 -0.281 3.637 3.960 -0.070 0.000 0.233 66 G HA3 -0.281 3.637 3.960 -0.070 0.000 0.233 66 G C 0.897 175.727 174.900 -0.116 0.000 1.006 66 G CA 0.237 45.248 45.100 -0.147 0.000 0.620 66 G HN 0.692 nan 8.290 nan 0.000 0.511 67 R N -1.108 119.319 120.500 -0.122 0.000 2.250 67 R HA 0.401 4.699 4.340 -0.070 0.000 0.194 67 R C 0.060 176.516 176.300 0.261 0.000 0.927 67 R CA 0.295 56.413 56.100 0.030 0.000 1.052 67 R CB 0.373 30.678 30.300 0.009 0.000 1.055 67 R HN 0.256 nan 8.270 nan 0.000 0.537 68 F N 0.670 120.465 119.950 -0.257 0.000 2.480 68 F HA 0.403 4.916 4.527 -0.024 0.000 0.329 68 F C 0.001 175.604 175.800 -0.328 0.000 1.091 68 F CA -1.280 56.580 58.000 -0.233 0.000 0.972 68 F CB 2.125 41.038 39.000 -0.145 0.000 1.150 68 F HN -0.312 nan 8.300 nan 0.000 0.467 69 T N 4.492 119.085 114.554 0.064 0.000 2.930 69 T HA 0.414 4.722 4.350 -0.070 0.000 0.313 69 T C -0.207 174.639 174.700 0.244 0.000 1.019 69 T CA -0.346 61.861 62.100 0.178 0.000 1.004 69 T CB 1.059 69.968 68.868 0.069 0.000 0.987 69 T HN 0.478 nan 8.240 nan 0.000 0.456 70 I N 3.610 124.433 120.570 0.422 0.000 2.720 70 I HA 0.552 4.680 4.170 -0.070 0.000 0.287 70 I C 0.155 176.407 176.117 0.226 0.000 1.090 70 I CA 0.502 61.970 61.300 0.280 0.000 1.384 70 I CB 0.586 38.730 38.000 0.240 0.000 1.420 70 I HN 0.794 nan 8.210 nan 0.000 0.575 71 S N 6.498 122.353 115.700 0.257 0.000 2.565 71 S HA 0.638 5.066 4.470 -0.070 0.000 0.269 71 S C -1.042 173.757 174.600 0.330 0.000 1.153 71 S CA -1.134 57.202 58.200 0.227 0.000 0.835 71 S CB 1.832 65.131 63.200 0.166 0.000 1.122 71 S HN 0.866 nan 8.310 nan 0.000 0.462 72 R N 0.170 120.834 120.500 0.273 0.000 2.795 72 R HA 0.769 5.067 4.340 -0.070 0.000 0.275 72 R C -2.059 174.428 176.300 0.312 0.000 0.981 72 R CA -0.687 55.613 56.100 0.334 0.000 0.917 72 R CB 1.630 32.089 30.300 0.266 0.000 1.202 72 R HN 0.590 nan 8.270 nan 0.000 0.469 73 D N 1.267 121.876 120.400 0.349 0.000 2.440 73 D HA 0.223 4.821 4.640 -0.070 0.000 0.252 73 D C -0.385 176.059 176.300 0.240 0.000 1.180 73 D CA -0.626 53.527 54.000 0.255 0.000 0.894 73 D CB 1.222 42.189 40.800 0.277 0.000 1.111 73 D HN 0.536 nan 8.370 nan 0.000 0.544 74 N N 1.118 119.957 118.700 0.232 0.000 2.396 74 N HA -0.131 4.567 4.740 -0.070 0.000 0.180 74 N C 1.587 177.198 175.510 0.169 0.000 1.028 74 N CA 0.899 54.118 53.050 0.281 0.000 0.893 74 N CB 0.149 38.731 38.487 0.158 0.000 0.967 74 N HN 0.520 nan 8.380 nan 0.000 0.440 75 S N -0.422 115.334 115.700 0.093 0.000 2.496 75 S HA 0.134 4.562 4.470 -0.070 0.000 0.224 75 S C 1.462 176.067 174.600 0.008 0.000 0.996 75 S CA 0.370 58.596 58.200 0.044 0.000 0.927 75 S CB 0.163 63.383 63.200 0.033 0.000 0.774 75 S HN 0.114 nan 8.310 nan 0.000 0.524 76 K N 0.979 121.380 120.400 0.002 0.000 2.367 76 K HA 0.223 4.501 4.320 -0.070 0.000 0.194 76 K C -0.430 176.057 176.600 -0.188 0.000 1.027 76 K CA 0.080 56.333 56.287 -0.056 0.000 1.075 76 K CB -0.158 32.340 32.500 -0.004 0.000 0.845 76 K HN 0.498 nan 8.250 nan 0.000 0.529 77 N N 1.428 119.975 118.700 -0.255 0.000 2.714 77 N HA -0.140 4.558 4.740 -0.070 0.000 0.253 77 N C -1.413 173.466 175.510 -1.052 0.000 1.024 77 N CA 0.501 53.120 53.050 -0.718 0.000 0.726 77 N CB -0.807 37.382 38.487 -0.496 0.000 0.908 77 N HN 0.046 nan 8.380 nan 0.000 0.542 78 T N 0.520 114.535 114.554 -0.899 0.000 2.971 78 T HA 0.539 4.847 4.350 -0.070 0.000 0.304 78 T C -0.731 173.683 174.700 -0.478 0.000 1.038 78 T CA -0.621 61.077 62.100 -0.669 0.000 1.007 78 T CB 2.249 70.831 68.868 -0.478 0.000 1.055 78 T HN 0.187 nan 8.240 nan 0.000 0.451 79 L N 3.092 124.061 121.223 -0.423 0.000 2.331 79 L HA 0.778 5.076 4.340 -0.070 0.000 0.275 79 L C -1.747 175.016 176.870 -0.178 0.000 1.022 79 L CA -0.525 54.258 54.840 -0.095 0.000 0.812 79 L CB 0.929 42.991 42.059 0.004 0.000 1.257 79 L HN 0.681 nan 8.230 nan 0.000 0.435 80 Y N 3.946 124.463 120.300 0.362 0.000 2.545 80 Y HA 0.687 5.194 4.550 -0.072 0.000 0.348 80 Y C -1.042 174.975 175.900 0.195 0.000 1.002 80 Y CA -0.813 57.450 58.100 0.271 0.000 1.039 80 Y CB 2.095 40.620 38.460 0.108 0.000 1.271 80 Y HN 0.486 nan 8.280 nan 0.000 0.467 81 L N 2.816 124.030 121.223 -0.015 0.000 2.457 81 L HA 0.457 4.755 4.340 -0.070 0.000 0.266 81 L C -1.135 175.503 176.870 -0.387 0.000 0.979 81 L CA -0.597 53.994 54.840 -0.415 0.000 0.857 81 L CB 1.511 42.844 42.059 -1.211 0.000 1.213 81 L HN 0.628 nan 8.230 nan 0.000 0.418 82 Q N 4.829 124.474 119.800 -0.258 0.000 2.295 82 Q HA 0.514 4.812 4.340 -0.070 0.000 0.259 82 Q C -1.245 174.485 176.000 -0.449 0.000 0.976 82 Q CA 0.492 56.130 55.803 -0.274 0.000 0.923 82 Q CB 0.892 29.542 28.738 -0.146 0.000 1.185 82 Q HN 0.629 nan 8.270 nan 0.000 0.410 83 M N 4.350 123.621 119.600 -0.549 0.000 2.072 83 M HA 0.450 4.888 4.480 -0.070 0.000 0.331 83 M C -0.740 175.404 176.300 -0.260 0.000 1.004 83 M CA -0.571 54.297 55.300 -0.719 0.000 0.952 83 M CB 1.127 33.138 32.600 -0.982 0.000 1.511 83 M HN 0.477 nan 8.290 nan 0.000 0.422 84 N N 0.780 119.445 118.700 -0.059 0.000 2.404 84 N HA 0.268 4.966 4.740 -0.070 0.000 0.297 84 N C -0.008 175.542 175.510 0.066 0.000 1.163 84 N CA -0.219 52.828 53.050 -0.005 0.000 0.864 84 N CB 1.936 40.416 38.487 -0.012 0.000 1.247 84 N HN 0.732 nan 8.380 nan 0.000 0.510 85 S N 0.272 115.989 115.700 0.028 0.000 3.631 85 S HA -0.181 4.247 4.470 -0.070 0.000 0.366 85 S C -0.111 174.524 174.600 0.058 0.000 0.993 85 S CA -0.047 58.172 58.200 0.031 0.000 1.167 85 S CB -1.541 61.671 63.200 0.020 0.000 0.909 85 S HN 0.413 nan 8.310 nan 0.000 0.478 86 L N 1.890 123.149 121.223 0.060 0.000 2.453 86 L HA 0.342 4.640 4.340 -0.070 0.000 0.272 86 L C 1.203 178.107 176.870 0.058 0.000 1.182 86 L CA 0.275 55.166 54.840 0.084 0.000 0.858 86 L CB 0.465 42.550 42.059 0.043 0.000 1.120 86 L HN 0.391 nan 8.230 nan 0.000 0.474 87 R N 1.788 122.331 120.500 0.071 0.000 2.923 87 R HA 0.524 4.822 4.340 -0.070 0.000 0.252 87 R C 0.708 177.042 176.300 0.057 0.000 1.130 87 R CA -0.421 55.707 56.100 0.048 0.000 1.043 87 R CB 1.103 31.421 30.300 0.031 0.000 1.205 87 R HN 0.693 nan 8.270 nan 0.000 0.495 88 A N 0.810 123.655 122.820 0.042 0.000 1.930 88 A HA -0.183 4.095 4.320 -0.070 0.000 0.217 88 A C 1.821 179.437 177.584 0.053 0.000 1.175 88 A CA 1.771 53.834 52.037 0.043 0.000 0.627 88 A CB -0.562 18.456 19.000 0.030 0.000 0.815 88 A HN 0.883 nan 8.150 nan 0.000 0.443 89 E N -0.194 120.035 120.200 0.048 0.000 2.338 89 E HA -0.209 4.099 4.350 -0.070 0.000 0.197 89 E C 0.329 176.978 176.600 0.081 0.000 1.007 89 E CA 1.239 57.669 56.400 0.049 0.000 0.849 89 E CB -0.324 29.394 29.700 0.029 0.000 0.774 89 E HN 0.493 nan 8.360 nan 0.000 0.506 90 D N 1.132 121.604 120.400 0.119 0.000 2.347 90 D HA -0.027 4.571 4.640 -0.070 0.000 0.215 90 D C 0.046 176.508 176.300 0.270 0.000 0.976 90 D CA 0.543 54.680 54.000 0.229 0.000 0.884 90 D CB -0.091 40.874 40.800 0.276 0.000 0.915 90 D HN 0.056 nan 8.370 nan 0.000 0.526 91 T N 1.667 116.319 114.554 0.164 0.000 2.736 91 T HA 0.364 4.672 4.350 -0.070 0.000 0.275 91 T C 0.200 174.977 174.700 0.127 0.000 0.962 91 T CA 0.110 62.297 62.100 0.145 0.000 1.214 91 T CB 0.261 69.179 68.868 0.084 0.000 0.904 91 T HN 0.120 nan 8.240 nan 0.000 0.529 92 A N 3.365 126.289 122.820 0.174 0.000 2.586 92 A HA 0.644 4.922 4.320 -0.070 0.000 0.290 92 A C -0.818 176.795 177.584 0.049 0.000 1.086 92 A CA -0.846 51.200 52.037 0.016 0.000 0.665 92 A CB 1.010 19.874 19.000 -0.227 0.000 1.279 92 A HN 0.512 nan 8.150 nan 0.000 0.423 93 V N 1.072 120.945 119.914 -0.069 0.000 2.488 93 V HA 0.305 4.383 4.120 -0.070 0.000 0.277 93 V C -0.991 174.935 176.094 -0.281 0.000 1.046 93 V CA 0.206 62.429 62.300 -0.129 0.000 0.986 93 V CB 0.124 31.813 31.823 -0.223 0.000 0.989 93 V HN 0.632 nan 8.190 nan 0.000 0.475 94 Y N 4.494 124.699 120.300 -0.158 0.000 2.342 94 Y HA 0.512 5.015 4.550 -0.078 0.000 0.338 94 Y C -0.117 175.844 175.900 0.102 0.000 0.965 94 Y CA -0.486 57.638 58.100 0.040 0.000 1.159 94 Y CB 0.935 39.445 38.460 0.084 0.000 1.157 94 Y HN 0.534 nan 8.280 nan 0.000 0.486 95 Y N 1.697 122.291 120.300 0.491 0.000 2.361 95 Y HA 0.530 5.038 4.550 -0.070 0.000 0.332 95 Y C -0.113 175.921 175.900 0.223 0.000 1.101 95 Y CA -1.102 57.238 58.100 0.400 0.000 1.137 95 Y CB 1.268 40.045 38.460 0.527 0.000 1.207 95 Y HN 0.183 nan 8.280 nan 0.000 0.463 96 V N 2.999 122.946 119.914 0.055 0.000 2.481 96 V HA 0.714 4.792 4.120 -0.070 0.000 0.286 96 V C -0.209 175.695 176.094 -0.315 0.000 1.042 96 V CA -0.592 61.446 62.300 -0.437 0.000 0.928 96 V CB 1.109 32.521 31.823 -0.686 0.000 0.986 96 V HN 0.840 nan 8.190 nan 0.000 0.462 97 A N 5.296 127.783 122.820 -0.555 0.000 2.371 97 A HA 0.749 5.027 4.320 -0.070 0.000 0.311 97 A C -0.368 176.810 177.584 -0.676 0.000 1.068 97 A CA -0.809 50.722 52.037 -0.845 0.000 0.744 97 A CB 1.185 19.344 19.000 -1.402 0.000 1.239 97 A HN 0.794 nan 8.150 nan 0.000 0.435 98 R N 1.843 122.033 120.500 -0.516 0.000 2.297 98 R HA 0.519 4.817 4.340 -0.070 0.000 0.308 98 R C 0.684 176.796 176.300 -0.314 0.000 1.029 98 R CA 1.155 57.009 56.100 -0.411 0.000 0.929 98 R CB 0.625 30.601 30.300 -0.541 0.000 1.046 98 R HN 2.093 nan 8.270 nan 0.000 0.461 99 G N 2.773 111.478 108.800 -0.159 0.000 2.796 99 G HA2 -0.292 3.626 3.960 -0.070 0.000 0.226 99 G HA3 -0.292 3.626 3.960 -0.070 0.000 0.226 99 G C 0.086 174.948 174.900 -0.064 0.000 1.381 99 G CA -0.214 44.934 45.100 0.080 0.000 0.867 99 G HN 0.757 nan 8.290 nan 0.000 0.552 100 R N -0.666 119.849 120.500 0.024 0.000 2.310 100 R HA 0.245 4.543 4.340 -0.070 0.000 0.202 100 R C 1.374 177.617 176.300 -0.095 0.000 0.933 100 R CA 0.703 56.764 56.100 -0.065 0.000 1.054 100 R CB -0.014 30.172 30.300 -0.191 0.000 0.985 100 R HN 0.424 nan 8.270 nan 0.000 0.489 101 F N -0.810 119.318 119.950 0.297 0.000 2.678 101 F HA 0.210 4.697 4.527 -0.068 0.000 0.305 101 F C -0.181 175.884 175.800 0.441 0.000 1.090 101 F CA -0.545 57.641 58.000 0.309 0.000 1.272 101 F CB 0.304 39.404 39.000 0.167 0.000 1.060 101 F HN -0.195 nan 8.300 nan 0.000 0.576 102 F N 1.487 121.480 119.950 0.071 0.000 2.943 102 F HA -0.276 4.207 4.527 -0.074 0.000 0.258 102 F C 1.313 177.124 175.800 0.018 0.000 0.995 102 F CA 0.138 58.064 58.000 -0.123 0.000 0.896 102 F CB -2.019 36.892 39.000 -0.148 0.000 0.821 102 F HN 0.225 nan 8.300 nan 0.000 0.828 103 D N -1.102 119.382 120.400 0.140 0.000 2.234 103 D HA -0.085 4.513 4.640 -0.070 0.000 0.205 103 D C 0.342 176.542 176.300 -0.167 0.000 0.962 103 D CA 1.276 55.305 54.000 0.049 0.000 0.855 103 D CB -0.111 40.710 40.800 0.035 0.000 0.951 103 D HN 0.414 nan 8.370 nan 0.000 0.500 104 Y N -1.351 118.902 120.300 -0.079 0.000 2.462 104 Y HA 0.468 4.975 4.550 -0.071 0.000 0.346 104 Y C -0.740 175.138 175.900 -0.037 0.000 0.976 104 Y CA -1.244 56.847 58.100 -0.016 0.000 1.044 104 Y CB 1.444 39.788 38.460 -0.194 0.000 1.230 104 Y HN -0.219 nan 8.280 nan 0.000 0.455 105 W N 0.769 122.100 121.300 0.052 0.000 2.761 105 W HA 0.701 5.319 4.660 -0.071 0.000 0.340 105 W C 0.336 176.898 176.519 0.072 0.000 1.072 105 W CA -1.270 56.091 57.345 0.027 0.000 1.215 105 W CB 1.469 30.884 29.460 -0.074 0.000 1.420 105 W HN 0.703 nan 8.180 nan 0.000 0.519 106 G N 0.471 109.464 108.800 0.322 0.000 2.616 106 G HA2 0.253 4.171 3.960 -0.070 0.000 0.268 106 G HA3 0.253 4.171 3.960 -0.070 0.000 0.268 106 G C 0.583 175.715 174.900 0.388 0.000 1.213 106 G CA -0.420 44.847 45.100 0.278 0.000 0.926 106 G HN 0.661 nan 8.290 nan 0.000 0.523 107 Q N -0.756 119.215 119.800 0.284 0.000 2.369 107 Q HA 0.339 4.637 4.340 -0.070 0.000 0.206 107 Q C 0.982 177.179 176.000 0.327 0.000 0.963 107 Q CA 0.687 56.659 55.803 0.282 0.000 0.894 107 Q CB -0.064 28.774 28.738 0.168 0.000 0.965 107 Q HN 1.492 nan 8.270 nan 0.000 0.475 108 G N -0.380 108.580 108.800 0.266 0.000 2.619 108 G HA2 -0.085 3.833 3.960 -0.070 0.000 0.686 108 G HA3 -0.085 3.833 3.960 -0.070 0.000 0.686 108 G C -0.969 173.965 174.900 0.056 0.000 1.256 108 G CA -0.315 44.798 45.100 0.022 0.000 0.826 108 G HN 0.251 nan 8.290 nan 0.000 0.619 109 T N 0.205 114.785 114.554 0.043 0.000 3.170 109 T HA 0.499 4.807 4.350 -0.070 0.000 0.315 109 T C -0.391 174.354 174.700 0.076 0.000 0.967 109 T CA -0.280 61.863 62.100 0.071 0.000 1.024 109 T CB 0.850 69.776 68.868 0.097 0.000 1.018 109 T HN 1.673 nan 8.240 nan 0.000 0.449 110 L N 6.537 127.790 121.223 0.051 0.000 2.455 110 L HA 0.619 4.917 4.340 -0.070 0.000 0.272 110 L C -0.817 176.092 176.870 0.066 0.000 1.174 110 L CA 0.405 55.284 54.840 0.066 0.000 0.869 110 L CB 0.646 42.730 42.059 0.042 0.000 1.130 110 L HN 0.452 nan 8.230 nan 0.000 0.474 111 V N 4.909 124.893 119.914 0.116 0.000 2.407 111 V HA 0.440 4.518 4.120 -0.070 0.000 0.291 111 V C -0.127 176.018 176.094 0.084 0.000 1.018 111 V CA -0.443 61.891 62.300 0.057 0.000 0.842 111 V CB 1.677 33.483 31.823 -0.029 0.000 0.996 111 V HN 0.889 nan 8.190 nan 0.000 0.426 112 T N 4.753 119.332 114.554 0.041 0.000 2.772 112 T HA 0.502 4.810 4.350 -0.070 0.000 0.288 112 T C -0.306 174.411 174.700 0.028 0.000 0.994 112 T CA -0.376 61.749 62.100 0.042 0.000 0.951 112 T CB 1.442 70.328 68.868 0.030 0.000 0.933 112 T HN 0.299 nan 8.240 nan 0.000 0.447 113 V N 3.645 123.583 119.914 0.039 0.000 2.350 113 V HA 0.350 4.428 4.120 -0.070 0.000 0.276 113 V C 0.708 176.816 176.094 0.025 0.000 1.028 113 V CA -0.658 61.660 62.300 0.029 0.000 0.860 113 V CB 1.229 33.077 31.823 0.042 0.000 0.990 113 V HN 0.935 nan 8.190 nan 0.000 0.453 114 S N 0.000 115.709 115.700 0.016 0.000 2.498 114 S HA 0.000 4.428 4.470 -0.070 0.000 0.327 114 S CA 0.000 58.208 58.200 0.013 0.000 1.107 114 S CB 0.000 63.205 63.200 0.008 0.000 0.593 114 S HN 0.000 nan 8.310 nan 0.000 0.517