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 1ol0_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG LVQPGGSLRL ScAASGFTFS SYAXSWFRQA PGKEREIVSA DATA SEQUENCE VSGSGGSTYY ADSVRGRFTI SRDNSKNTLY LQXNSLRAED TAVYYcAREP DATA SEQUENCE RIPRPPSFDY WGQGTLVTVS S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.964 176.000 -0.060 0.000 1.003 1 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 1 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 2 V N 2.845 122.646 119.914 -0.189 0.000 2.529 2 V HA 0.071 4.191 4.120 -0.000 0.000 0.292 2 V C -0.113 175.906 176.094 -0.126 0.000 1.028 2 V CA 0.382 62.522 62.300 -0.267 0.000 1.074 2 V CB 0.852 32.071 31.823 -1.006 0.000 0.958 2 V HN 0.517 nan 8.190 nan 0.000 0.481 3 Q N 5.293 125.096 119.800 0.005 0.000 2.356 3 Q HA 0.653 4.993 4.340 -0.000 0.000 0.270 3 Q C -1.152 174.887 176.000 0.065 0.000 1.058 3 Q CA -0.518 55.302 55.803 0.029 0.000 0.802 3 Q CB 2.925 31.672 28.738 0.015 0.000 1.303 3 Q HN 0.619 nan 8.270 nan 0.000 0.444 4 L N 1.752 123.017 121.223 0.070 0.000 2.406 4 L HA 0.573 4.913 4.340 -0.000 0.000 0.270 4 L C -0.850 176.060 176.870 0.066 0.000 0.982 4 L CA -0.901 53.980 54.840 0.069 0.000 0.843 4 L CB 2.035 44.143 42.059 0.081 0.000 1.225 4 L HN 0.219 nan 8.230 nan 0.000 0.412 5 V N 2.398 122.335 119.914 0.040 0.000 2.407 5 V HA 0.355 4.474 4.120 -0.000 0.000 0.291 5 V C -0.088 176.042 176.094 0.061 0.000 1.018 5 V CA -0.687 61.642 62.300 0.049 0.000 0.842 5 V CB 1.858 33.697 31.823 0.025 0.000 0.996 5 V HN 0.676 nan 8.190 nan 0.000 0.426 6 E N 2.592 122.850 120.200 0.096 0.000 2.277 6 E HA 0.716 5.066 4.350 -0.000 0.000 0.274 6 E C -0.101 176.563 176.600 0.107 0.000 1.022 6 E CA -0.255 56.232 56.400 0.145 0.000 0.853 6 E CB 1.882 31.707 29.700 0.208 0.000 1.086 6 E HN 0.865 nan 8.360 nan 0.000 0.397 7 S N 0.546 116.317 115.700 0.117 0.000 2.819 7 S HA 0.843 5.313 4.470 -0.000 0.000 0.299 7 S C 0.360 174.996 174.600 0.059 0.000 1.192 7 S CA -0.365 57.878 58.200 0.072 0.000 0.847 7 S CB 1.266 64.498 63.200 0.053 0.000 1.224 7 S HN 0.922 nan 8.310 nan 0.000 0.537 8 G N -0.141 108.675 108.800 0.026 0.000 2.598 8 G HA2 0.326 4.286 3.960 -0.000 0.000 0.244 8 G HA3 0.326 4.286 3.960 -0.000 0.000 0.244 8 G C 1.046 175.919 174.900 -0.045 0.000 1.302 8 G CA 0.608 45.702 45.100 -0.010 0.000 0.903 8 G HN 2.796 nan 8.290 nan 0.000 0.575 9 G N -1.919 106.820 108.800 -0.101 0.000 2.598 9 G HA2 0.439 4.399 3.960 -0.000 0.000 0.244 9 G HA3 0.439 4.399 3.960 -0.000 0.000 0.244 9 G C 1.140 175.988 174.900 -0.086 0.000 1.302 9 G CA 1.378 46.395 45.100 -0.139 0.000 0.903 9 G HN 3.330 nan 8.290 nan 0.000 0.575 10 G N -2.185 106.572 108.800 -0.071 0.000 2.358 10 G HA2 0.418 4.378 3.960 -0.000 0.000 0.198 10 G HA3 0.418 4.378 3.960 -0.000 0.000 0.198 10 G C -0.553 174.327 174.900 -0.034 0.000 1.220 10 G CA 0.375 45.451 45.100 -0.039 0.000 1.187 10 G HN 2.284 nan 8.290 nan 0.000 0.544 11 L N 0.419 121.628 121.223 -0.024 0.000 2.295 11 L HA 0.899 5.239 4.340 -0.000 0.000 0.285 11 L C 0.053 176.909 176.870 -0.023 0.000 1.035 11 L CA -0.616 54.214 54.840 -0.016 0.000 0.806 11 L CB 1.473 43.528 42.059 -0.008 0.000 1.214 11 L HN 1.440 nan 8.230 nan 0.000 0.426 12 V N 5.175 125.077 119.914 -0.020 0.000 3.087 12 V HA 0.439 4.559 4.120 -0.000 0.000 0.306 12 V C -0.925 175.163 176.094 -0.009 0.000 1.187 12 V CA -0.610 61.677 62.300 -0.022 0.000 0.999 12 V CB 2.385 34.185 31.823 -0.038 0.000 1.049 12 V HN 0.990 nan 8.190 nan 0.000 0.431 13 Q N 5.066 124.861 119.800 -0.009 0.000 2.394 13 Q HA 0.467 4.806 4.340 -0.000 0.000 0.248 13 Q C -2.493 173.509 176.000 0.002 0.000 0.992 13 Q CA -1.575 54.227 55.803 -0.002 0.000 0.888 13 Q CB 0.461 29.197 28.738 -0.003 0.000 1.257 13 Q HN 0.491 nan 8.270 nan 0.000 0.462 14 P HA -0.033 nan 4.420 nan 0.000 0.264 14 P C 0.501 177.807 177.300 0.009 0.000 1.183 14 P CA 1.621 64.729 63.100 0.013 0.000 0.763 14 P CB 0.345 32.053 31.700 0.014 0.000 0.807 15 G N 1.540 110.347 108.800 0.012 0.000 2.199 15 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.254 15 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.254 15 G C 0.634 175.535 174.900 0.001 0.000 0.982 15 G CA -0.076 45.029 45.100 0.008 0.000 0.632 15 G HN 0.893 nan 8.290 nan 0.000 0.529 16 G N -0.519 108.278 108.800 -0.005 0.000 2.543 16 G HA2 0.619 4.579 3.960 -0.000 0.000 0.290 16 G HA3 0.619 4.579 3.960 -0.000 0.000 0.290 16 G C -0.090 174.791 174.900 -0.031 0.000 1.310 16 G CA 0.637 45.726 45.100 -0.019 0.000 1.025 16 G HN 0.944 nan 8.290 nan 0.000 0.502 17 S N -1.223 114.447 115.700 -0.051 0.000 2.542 17 S HA 0.727 5.196 4.470 -0.000 0.000 0.293 17 S C -0.751 173.784 174.600 -0.108 0.000 1.089 17 S CA -0.378 57.774 58.200 -0.080 0.000 0.961 17 S CB 1.574 64.731 63.200 -0.071 0.000 1.062 17 S HN 0.454 nan 8.310 nan 0.000 0.483 18 L N 1.595 122.719 121.223 -0.165 0.000 2.424 18 L HA 0.630 4.970 4.340 -0.000 0.000 0.258 18 L C -0.535 176.193 176.870 -0.237 0.000 0.995 18 L CA -0.718 54.011 54.840 -0.186 0.000 0.821 18 L CB 2.386 44.316 42.059 -0.214 0.000 1.383 18 L HN 0.484 nan 8.230 nan 0.000 0.410 19 R N 1.837 122.222 120.500 -0.192 0.000 2.534 19 R HA 0.714 5.054 4.340 -0.000 0.000 0.301 19 R C -1.635 174.558 176.300 -0.178 0.000 0.961 19 R CA -0.597 55.392 56.100 -0.185 0.000 0.871 19 R CB 1.528 31.773 30.300 -0.092 0.000 1.170 19 R HN 0.549 nan 8.270 nan 0.000 0.446 20 L N 2.071 123.132 121.223 -0.270 0.000 2.343 20 L HA 0.510 4.850 4.340 -0.000 0.000 0.275 20 L C -0.138 176.764 176.870 0.053 0.000 1.056 20 L CA -0.656 54.056 54.840 -0.213 0.000 0.804 20 L CB 2.041 43.734 42.059 -0.611 0.000 1.203 20 L HN 0.619 nan 8.230 nan 0.000 0.440 21 S N 0.271 116.096 115.700 0.208 0.000 2.568 21 S HA 0.534 5.004 4.470 -0.000 0.000 0.293 21 S C -1.355 173.424 174.600 0.299 0.000 1.089 21 S CA -0.558 57.784 58.200 0.237 0.000 0.945 21 S CB 2.107 65.393 63.200 0.144 0.000 1.077 21 S HN 0.688 nan 8.310 nan 0.000 0.485 22 c N 2.989 121.669 118.600 0.134 0.000 2.522 22 c HA 0.790 5.360 4.570 -0.000 0.000 0.344 22 c C -0.168 173.861 174.090 -0.101 0.000 1.104 22 c CA -0.383 55.968 56.329 0.036 0.000 1.317 22 c CB -0.903 41.550 42.510 -0.095 0.000 1.896 22 c HN 0.971 nan 8.230 nan 0.000 0.443 23 A N 4.635 127.400 122.820 -0.091 0.000 2.260 23 A HA 0.825 5.145 4.320 -0.000 0.000 0.308 23 A C 0.160 177.651 177.584 -0.155 0.000 1.254 23 A CA 0.115 52.052 52.037 -0.167 0.000 0.874 23 A CB 0.627 19.558 19.000 -0.114 0.000 1.153 23 A HN 1.739 nan 8.150 nan 0.000 0.527 24 A N 2.468 125.119 122.820 -0.283 0.000 2.337 24 A HA 0.875 5.195 4.320 -0.000 0.000 0.329 24 A C 0.215 177.601 177.584 -0.329 0.000 1.146 24 A CA 0.121 52.029 52.037 -0.215 0.000 0.800 24 A CB 0.910 19.802 19.000 -0.181 0.000 1.220 24 A HN 2.027 nan 8.150 nan 0.000 0.472 25 S N -0.177 115.396 115.700 -0.212 0.000 2.625 25 S HA 0.756 5.226 4.470 -0.000 0.000 0.271 25 S C 0.360 174.898 174.600 -0.105 0.000 1.161 25 S CA 0.090 58.149 58.200 -0.235 0.000 0.820 25 S CB 1.105 64.223 63.200 -0.137 0.000 1.137 25 S HN 2.615 nan 8.310 nan 0.000 0.470 26 G N 0.012 108.753 108.800 -0.098 0.000 2.157 26 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.239 26 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.239 26 G C -0.248 174.732 174.900 0.135 0.000 0.982 26 G CA 0.484 45.595 45.100 0.019 0.000 0.650 26 G HN 1.998 nan 8.290 nan 0.000 0.527 27 F N -2.501 117.406 119.950 -0.073 0.000 2.773 27 F HA 0.712 5.238 4.527 -0.001 0.000 0.314 27 F C -0.172 175.675 175.800 0.078 0.000 1.160 27 F CA -0.998 56.984 58.000 -0.031 0.000 0.920 27 F CB 0.461 39.348 39.000 -0.189 0.000 1.323 27 F HN 0.002 nan 8.300 nan 0.000 0.457 28 T N 3.442 118.160 114.554 0.274 0.000 2.775 28 T HA 0.073 4.422 4.350 -0.000 0.000 0.281 28 T C 0.719 175.606 174.700 0.313 0.000 0.908 28 T CA 0.104 62.323 62.100 0.199 0.000 1.123 28 T CB -0.399 68.589 68.868 0.200 0.000 0.879 28 T HN 0.575 nan 8.240 nan 0.000 0.547 29 F N 3.903 123.762 119.950 -0.151 0.000 2.065 29 F HA -0.210 4.317 4.527 -0.001 0.000 0.298 29 F C 2.504 178.411 175.800 0.178 0.000 1.112 29 F CA 2.154 60.083 58.000 -0.120 0.000 1.212 29 F CB -0.567 38.281 39.000 -0.255 0.000 0.975 29 F HN 0.571 nan 8.300 nan 0.000 0.476 30 S N -1.448 114.290 115.700 0.063 0.000 2.507 30 S HA -0.092 4.378 4.470 -0.000 0.000 0.235 30 S C 1.873 176.447 174.600 -0.044 0.000 0.988 30 S CA 0.971 59.136 58.200 -0.059 0.000 0.944 30 S CB -0.735 62.481 63.200 0.028 0.000 0.762 30 S HN 0.320 nan 8.310 nan 0.000 0.526 31 S N 0.264 115.981 115.700 0.029 0.000 2.522 31 S HA 0.220 4.690 4.470 -0.000 0.000 0.227 31 S C -0.494 173.898 174.600 -0.346 0.000 0.986 31 S CA 0.185 58.298 58.200 -0.145 0.000 0.929 31 S CB -0.221 62.866 63.200 -0.188 0.000 0.769 31 S HN 0.671 nan 8.310 nan 0.000 0.529 32 Y N 0.516 120.786 120.300 -0.050 0.000 2.409 32 Y HA 0.649 5.199 4.550 -0.000 0.000 0.343 32 Y C 0.410 176.220 175.900 -0.150 0.000 0.973 32 Y CA -1.384 56.667 58.100 -0.080 0.000 1.064 32 Y CB 0.865 39.292 38.460 -0.054 0.000 1.207 32 Y HN 0.017 nan 8.280 nan 0.000 0.452 36 W N 0.439 121.909 121.300 0.284 0.000 2.656 36 W HA 0.797 5.457 4.660 0.000 0.000 0.327 36 W C -1.196 175.544 176.519 0.368 0.000 1.041 36 W CA -0.477 57.108 57.345 0.400 0.000 1.229 36 W CB 1.510 31.178 29.460 0.347 0.000 1.397 36 W HN 0.584 nan 8.180 nan 0.000 0.479 37 F N 2.094 122.410 119.950 0.609 0.000 2.598 37 F HA 0.679 5.206 4.527 0.001 0.000 0.327 37 F C 0.237 176.234 175.800 0.329 0.000 1.057 37 F CA -1.476 56.788 58.000 0.441 0.000 0.957 37 F CB 1.932 41.205 39.000 0.454 0.000 1.278 37 F HN 0.239 nan 8.300 nan 0.000 0.484 38 R N 1.001 121.662 120.500 0.269 0.000 2.771 38 R HA 0.666 5.006 4.340 -0.000 0.000 0.274 38 R C -1.830 174.511 176.300 0.069 0.000 0.987 38 R CA -1.026 55.044 56.100 -0.050 0.000 0.908 38 R CB 2.348 32.216 30.300 -0.719 0.000 1.213 38 R HN 0.715 nan 8.270 nan 0.000 0.468 39 Q N 1.944 121.789 119.800 0.074 0.000 2.303 39 Q HA 0.537 4.877 4.340 -0.000 0.000 0.267 39 Q C -1.524 174.507 176.000 0.053 0.000 1.011 39 Q CA -0.545 55.308 55.803 0.082 0.000 0.740 39 Q CB 2.205 31.018 28.738 0.126 0.000 1.250 39 Q HN 0.828 nan 8.270 nan 0.000 0.458 40 A N 4.568 127.408 122.820 0.033 0.000 2.279 40 A HA 0.716 5.036 4.320 -0.000 0.000 0.303 40 A C -2.432 175.175 177.584 0.037 0.000 1.108 40 A CA -1.570 50.490 52.037 0.038 0.000 0.830 40 A CB 0.205 19.226 19.000 0.036 0.000 1.106 40 A HN 0.611 nan 8.150 nan 0.000 0.493 41 P HA 0.255 nan 4.420 nan 0.000 0.263 41 P C 0.823 178.136 177.300 0.022 0.000 1.195 41 P CA 1.928 65.046 63.100 0.030 0.000 0.762 41 P CB 0.460 32.178 31.700 0.029 0.000 0.799 42 G N 1.724 110.534 108.800 0.016 0.000 2.153 42 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.252 42 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.252 42 G C 0.032 174.938 174.900 0.011 0.000 0.994 42 G CA -0.083 45.023 45.100 0.011 0.000 0.698 42 G HN 0.539 nan 8.290 nan 0.000 0.521 43 K N -0.222 120.185 120.400 0.013 0.000 2.395 43 K HA 0.452 4.772 4.320 -0.000 0.000 0.247 43 K C -0.179 176.427 176.600 0.011 0.000 0.973 43 K CA -0.984 55.312 56.287 0.015 0.000 0.828 43 K CB 1.627 34.140 32.500 0.022 0.000 1.272 43 K HN 0.108 nan 8.250 nan 0.000 0.439 44 E N 1.768 121.975 120.200 0.012 0.000 2.390 44 E HA 0.067 4.417 4.350 -0.000 0.000 0.261 44 E C 0.049 176.665 176.600 0.027 0.000 1.076 44 E CA -0.129 56.276 56.400 0.007 0.000 0.905 44 E CB 0.817 30.526 29.700 0.014 0.000 0.984 44 E HN 0.317 nan 8.360 nan 0.000 0.427 45 R N 1.799 122.305 120.500 0.010 0.000 2.585 45 R HA -0.044 4.296 4.340 -0.000 0.000 0.275 45 R C 0.085 176.504 176.300 0.199 0.000 1.018 45 R CA 0.510 56.649 56.100 0.066 0.000 1.072 45 R CB 0.349 30.599 30.300 -0.084 0.000 0.953 45 R HN 0.587 nan 8.270 nan 0.000 0.419 46 E N 4.389 124.755 120.200 0.276 0.000 2.340 46 E HA 0.234 4.584 4.350 -0.000 0.000 0.273 46 E C -0.747 175.918 176.600 0.108 0.000 0.891 46 E CA -0.907 55.627 56.400 0.223 0.000 0.757 46 E CB 1.401 31.161 29.700 0.101 0.000 1.231 46 E HN 0.545 nan 8.360 nan 0.000 0.439 47 I N 3.013 123.451 120.570 -0.220 0.000 2.754 47 I HA -0.032 4.138 4.170 -0.000 0.000 0.285 47 I C -0.019 175.986 176.117 -0.186 0.000 1.166 47 I CA 0.030 60.883 61.300 -0.744 0.000 1.417 47 I CB 1.014 38.617 38.000 -0.662 0.000 1.382 47 I HN 0.591 nan 8.210 nan 0.000 0.588 48 V N 4.902 124.764 119.914 -0.086 0.000 2.911 48 V HA 0.204 4.323 4.120 -0.000 0.000 0.237 48 V C 0.399 176.588 176.094 0.157 0.000 1.156 48 V CA 0.593 62.973 62.300 0.135 0.000 1.180 48 V CB 0.673 32.709 31.823 0.355 0.000 0.932 48 V HN 0.792 nan 8.190 nan 0.000 0.483 49 S N -1.468 114.344 115.700 0.187 0.000 2.567 49 S HA 0.791 5.261 4.470 -0.000 0.000 0.270 49 S C -1.515 173.185 174.600 0.166 0.000 1.152 49 S CA 0.216 58.483 58.200 0.112 0.000 0.835 49 S CB 1.776 65.062 63.200 0.144 0.000 1.115 49 S HN 0.767 nan 8.310 nan 0.000 0.459 50 A N 1.366 124.239 122.820 0.089 0.000 2.594 50 A HA 0.920 5.240 4.320 -0.000 0.000 0.291 50 A C -1.344 176.259 177.584 0.031 0.000 1.105 50 A CA -0.590 51.500 52.037 0.088 0.000 0.694 50 A CB 1.677 20.725 19.000 0.080 0.000 1.291 50 A HN 1.597 nan 8.150 nan 0.000 0.410 51 V N 1.095 121.027 119.914 0.031 0.000 2.851 51 V HA 0.658 4.778 4.120 -0.000 0.000 0.307 51 V C 0.217 176.307 176.094 -0.006 0.000 1.129 51 V CA 0.154 62.467 62.300 0.021 0.000 0.932 51 V CB 2.190 34.047 31.823 0.056 0.000 1.024 51 V HN 1.840 nan 8.190 nan 0.000 0.426 52 S N 4.457 120.152 115.700 -0.008 0.000 2.589 52 S HA 0.329 4.798 4.470 -0.000 0.000 0.265 52 S C 1.525 176.090 174.600 -0.058 0.000 1.342 52 S CA 0.332 58.514 58.200 -0.029 0.000 1.005 52 S CB 1.147 64.336 63.200 -0.018 0.000 0.909 52 S HN 1.783 nan 8.310 nan 0.000 0.555 53 G N 1.362 110.115 108.800 -0.079 0.000 2.574 53 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.220 53 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.220 53 G C 1.683 176.526 174.900 -0.094 0.000 1.173 53 G CA 1.415 46.447 45.100 -0.114 0.000 0.772 53 G HN 1.256 nan 8.290 nan 0.000 0.585 54 S N -0.449 115.223 115.700 -0.047 0.000 2.481 54 S HA 0.313 4.783 4.470 -0.000 0.000 0.231 54 S C 2.030 176.636 174.600 0.011 0.000 0.996 54 S CA 1.053 59.244 58.200 -0.014 0.000 0.942 54 S CB -0.161 63.035 63.200 -0.005 0.000 0.768 54 S HN 1.786 nan 8.310 nan 0.000 0.520 55 G N 0.249 109.055 108.800 0.009 0.000 2.176 55 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.253 55 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.253 55 G C 0.925 175.853 174.900 0.047 0.000 0.979 55 G CA 0.151 45.277 45.100 0.043 0.000 0.641 55 G HN 1.035 nan 8.290 nan 0.000 0.530 56 G N -0.455 108.364 108.800 0.032 0.000 2.509 56 G HA2 0.347 4.307 3.960 -0.000 0.000 0.218 56 G HA3 0.347 4.307 3.960 -0.000 0.000 0.218 56 G C 0.613 175.536 174.900 0.039 0.000 1.124 56 G CA 1.585 46.706 45.100 0.034 0.000 0.776 56 G HN 1.101 nan 8.290 nan 0.000 0.547 57 S N -0.780 114.941 115.700 0.036 0.000 2.547 57 S HA 0.638 5.108 4.470 -0.000 0.000 0.281 57 S C -0.344 174.281 174.600 0.042 0.000 1.118 57 S CA -0.592 57.633 58.200 0.042 0.000 0.947 57 S CB 2.202 65.420 63.200 0.031 0.000 1.053 57 S HN 0.471 nan 8.310 nan 0.000 0.482 58 T N -0.092 114.492 114.554 0.050 0.000 2.901 58 T HA 0.763 5.113 4.350 -0.000 0.000 0.293 58 T C -1.548 173.154 174.700 0.004 0.000 1.084 58 T CA -0.745 61.351 62.100 -0.007 0.000 1.008 58 T CB 1.616 70.464 68.868 -0.033 0.000 1.170 58 T HN 0.574 nan 8.240 nan 0.000 0.509 59 Y N 0.586 120.718 120.300 -0.281 0.000 2.492 59 Y HA 0.666 5.216 4.550 -0.000 0.000 0.346 59 Y C -2.335 173.278 175.900 -0.479 0.000 0.997 59 Y CA -1.601 56.365 58.100 -0.224 0.000 1.025 59 Y CB 1.808 40.198 38.460 -0.117 0.000 1.263 59 Y HN 0.814 nan 8.280 nan 0.000 0.454 60 Y N 3.613 123.319 120.300 -0.990 0.000 2.406 60 Y HA 0.716 5.266 4.550 -0.000 0.000 0.340 60 Y C 0.167 175.483 175.900 -0.973 0.000 0.975 60 Y CA -0.990 56.686 58.100 -0.707 0.000 1.056 60 Y CB 1.866 40.140 38.460 -0.311 0.000 1.210 60 Y HN 0.873 nan 8.280 nan 0.000 0.448 61 A N 1.828 124.412 122.820 -0.393 0.000 2.531 61 A HA 0.047 4.367 4.320 -0.000 0.000 0.236 61 A C 0.866 178.375 177.584 -0.124 0.000 1.062 61 A CA -0.068 51.878 52.037 -0.151 0.000 0.760 61 A CB 0.160 19.147 19.000 -0.022 0.000 0.995 61 A HN 0.893 nan 8.150 nan 0.000 0.501 62 D N 1.328 121.686 120.400 -0.070 0.000 2.158 62 D HA -0.169 4.470 4.640 -0.000 0.000 0.197 62 D C 2.271 178.514 176.300 -0.096 0.000 0.995 62 D CA 2.132 56.092 54.000 -0.066 0.000 0.846 62 D CB -0.263 40.521 40.800 -0.026 0.000 0.941 62 D HN 0.703 nan 8.370 nan 0.000 0.456 63 S N -0.233 115.407 115.700 -0.101 0.000 2.474 63 S HA -0.098 4.372 4.470 -0.000 0.000 0.235 63 S C 1.871 176.327 174.600 -0.239 0.000 0.997 63 S CA 1.027 59.149 58.200 -0.130 0.000 0.949 63 S CB -0.216 62.924 63.200 -0.100 0.000 0.766 63 S HN 0.275 nan 8.310 nan 0.000 0.517 64 V N -2.516 117.209 119.914 -0.316 0.000 3.477 64 V HA 0.418 4.538 4.120 -0.000 0.000 0.297 64 V C 0.383 176.248 176.094 -0.382 0.000 1.433 64 V CA -0.851 61.099 62.300 -0.583 0.000 1.052 64 V CB -0.601 30.623 31.823 -0.998 0.000 0.895 64 V HN 0.185 nan 8.190 nan 0.000 0.438 65 R N 1.438 121.787 120.500 -0.252 0.000 2.585 65 R HA 0.384 4.724 4.340 -0.000 0.000 0.275 65 R C 1.569 177.728 176.300 -0.235 0.000 1.018 65 R CA 1.164 57.105 56.100 -0.265 0.000 1.072 65 R CB 0.199 30.394 30.300 -0.174 0.000 0.953 65 R HN 0.733 nan 8.270 nan 0.000 0.419 66 G N 2.398 111.030 108.800 -0.279 0.000 2.347 66 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.247 66 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.247 66 G C 1.076 175.913 174.900 -0.105 0.000 1.037 66 G CA 0.483 45.478 45.100 -0.175 0.000 0.622 66 G HN 0.629 nan 8.290 nan 0.000 0.521 67 R N -0.950 119.509 120.500 -0.068 0.000 2.156 67 R HA 0.332 4.672 4.340 -0.000 0.000 0.207 67 R C 0.248 176.744 176.300 0.326 0.000 1.040 67 R CA 0.556 56.713 56.100 0.096 0.000 1.013 67 R CB 0.158 30.518 30.300 0.099 0.000 0.931 67 R HN 0.309 nan 8.270 nan 0.000 0.465 68 F N 0.430 120.304 119.950 -0.128 0.000 2.480 68 F HA 0.379 4.906 4.527 -0.000 0.000 0.329 68 F C 0.125 175.875 175.800 -0.082 0.000 1.091 68 F CA -1.204 56.758 58.000 -0.063 0.000 0.972 68 F CB 1.999 41.023 39.000 0.041 0.000 1.150 68 F HN -0.325 nan 8.300 nan 0.000 0.467 69 T N 4.314 118.991 114.554 0.205 0.000 2.890 69 T HA 0.458 4.807 4.350 -0.000 0.000 0.295 69 T C -0.387 174.498 174.700 0.309 0.000 0.993 69 T CA -0.371 61.880 62.100 0.253 0.000 0.979 69 T CB 1.316 70.249 68.868 0.109 0.000 0.967 69 T HN 0.471 nan 8.240 nan 0.000 0.441 70 I N 3.587 124.429 120.570 0.453 0.000 2.532 70 I HA 0.658 4.827 4.170 -0.000 0.000 0.292 70 I C 0.070 176.376 176.117 0.315 0.000 1.014 70 I CA 0.268 61.784 61.300 0.360 0.000 1.340 70 I CB 0.761 38.947 38.000 0.309 0.000 1.422 70 I HN 0.838 nan 8.210 nan 0.000 0.528 71 S N 6.560 122.475 115.700 0.359 0.000 2.611 71 S HA 0.681 5.150 4.470 -0.000 0.000 0.268 71 S C -1.145 173.710 174.600 0.426 0.000 1.156 71 S CA -1.117 57.281 58.200 0.331 0.000 0.817 71 S CB 1.965 65.328 63.200 0.272 0.000 1.122 71 S HN 0.869 nan 8.310 nan 0.000 0.466 72 R N 0.144 120.868 120.500 0.372 0.000 2.707 72 R HA 0.670 5.010 4.340 -0.000 0.000 0.272 72 R C -2.202 174.330 176.300 0.386 0.000 1.011 72 R CA -0.731 55.610 56.100 0.402 0.000 0.893 72 R CB 1.594 32.089 30.300 0.325 0.000 1.233 72 R HN 0.606 nan 8.270 nan 0.000 0.464 73 D N 1.375 122.015 120.400 0.400 0.000 2.441 73 D HA 0.201 4.841 4.640 -0.000 0.000 0.231 73 D C -0.463 175.999 176.300 0.271 0.000 1.073 73 D CA -0.489 53.686 54.000 0.292 0.000 0.850 73 D CB 1.279 42.245 40.800 0.278 0.000 1.062 73 D HN 0.497 nan 8.370 nan 0.000 0.524 74 N N 1.322 120.178 118.700 0.261 0.000 2.461 74 N HA -0.007 4.733 4.740 -0.000 0.000 0.188 74 N C 1.042 176.648 175.510 0.160 0.000 1.134 74 N CA 0.228 53.452 53.050 0.291 0.000 0.878 74 N CB 0.546 39.154 38.487 0.202 0.000 0.972 74 N HN 0.224 nan 8.380 nan 0.000 0.456 75 S N 0.078 115.835 115.700 0.094 0.000 2.468 75 S HA 0.155 4.625 4.470 -0.000 0.000 0.226 75 S C 1.527 176.118 174.600 -0.015 0.000 1.051 75 S CA 0.351 58.574 58.200 0.038 0.000 0.943 75 S CB 0.509 63.731 63.200 0.037 0.000 0.810 75 S HN 0.244 nan 8.310 nan 0.000 0.509 76 K N 1.221 121.605 120.400 -0.027 0.000 2.426 76 K HA 0.178 4.498 4.320 -0.000 0.000 0.193 76 K C -0.465 175.984 176.600 -0.252 0.000 1.028 76 K CA 0.041 56.276 56.287 -0.087 0.000 1.047 76 K CB 0.035 32.524 32.500 -0.020 0.000 0.821 76 K HN 0.115 nan 8.250 nan 0.000 0.513 77 N N 1.685 120.148 118.700 -0.394 0.000 2.714 77 N HA -0.130 4.609 4.740 -0.000 0.000 0.253 77 N C -1.311 173.494 175.510 -1.176 0.000 1.024 77 N CA 1.168 53.573 53.050 -1.075 0.000 0.726 77 N CB -1.526 36.480 38.487 -0.801 0.000 0.908 77 N HN 0.094 nan 8.380 nan 0.000 0.542 78 T N 0.293 114.373 114.554 -0.792 0.000 2.886 78 T HA 0.617 4.967 4.350 -0.000 0.000 0.292 78 T C -0.178 174.313 174.700 -0.349 0.000 1.012 78 T CA -0.649 61.120 62.100 -0.551 0.000 0.982 78 T CB 2.339 70.937 68.868 -0.449 0.000 1.018 78 T HN 0.209 nan 8.240 nan 0.000 0.451 79 L N 3.310 124.382 121.223 -0.252 0.000 2.325 79 L HA 0.758 5.098 4.340 -0.000 0.000 0.278 79 L C -1.798 175.006 176.870 -0.110 0.000 1.023 79 L CA -0.455 54.389 54.840 0.007 0.000 0.811 79 L CB 0.810 42.945 42.059 0.128 0.000 1.249 79 L HN 0.632 nan 8.230 nan 0.000 0.431 80 Y N 4.262 124.849 120.300 0.479 0.000 2.545 80 Y HA 0.711 5.261 4.550 0.000 0.000 0.348 80 Y C -1.007 175.079 175.900 0.310 0.000 1.002 80 Y CA -0.934 57.389 58.100 0.371 0.000 1.039 80 Y CB 1.939 40.503 38.460 0.173 0.000 1.271 80 Y HN 0.493 nan 8.280 nan 0.000 0.467 81 L N 2.549 123.787 121.223 0.024 0.000 2.406 81 L HA 0.513 4.853 4.340 -0.000 0.000 0.270 81 L C -0.674 176.015 176.870 -0.302 0.000 0.982 81 L CA -0.472 54.171 54.840 -0.328 0.000 0.843 81 L CB 1.371 42.755 42.059 -1.125 0.000 1.225 81 L HN 0.744 nan 8.230 nan 0.000 0.412 85 S N 0.226 115.946 115.700 0.034 0.000 3.550 85 S HA -0.185 4.285 4.470 -0.000 0.000 0.372 85 S C -0.169 174.476 174.600 0.075 0.000 0.966 85 S CA 0.270 58.495 58.200 0.041 0.000 1.229 85 S CB -1.351 61.869 63.200 0.033 0.000 0.917 85 S HN 0.362 nan 8.310 nan 0.000 0.496 86 L N 1.314 122.579 121.223 0.070 0.000 2.461 86 L HA 0.334 4.674 4.340 -0.000 0.000 0.272 86 L C 1.071 177.985 176.870 0.073 0.000 1.197 86 L CA 0.269 55.169 54.840 0.099 0.000 0.836 86 L CB 0.394 42.482 42.059 0.048 0.000 1.105 86 L HN 0.501 nan 8.230 nan 0.000 0.477 87 R N 2.168 122.722 120.500 0.089 0.000 2.912 87 R HA 0.688 5.028 4.340 -0.000 0.000 0.262 87 R C 0.424 176.765 176.300 0.069 0.000 1.057 87 R CA -0.405 55.732 56.100 0.062 0.000 0.981 87 R CB 1.156 31.484 30.300 0.046 0.000 1.201 87 R HN 0.499 nan 8.270 nan 0.000 0.484 88 A N 0.892 123.743 122.820 0.052 0.000 1.986 88 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 88 A C 1.588 179.211 177.584 0.066 0.000 1.171 88 A CA 1.881 53.950 52.037 0.054 0.000 0.640 88 A CB -0.680 18.343 19.000 0.038 0.000 0.811 88 A HN 0.870 nan 8.150 nan 0.000 0.451 89 E N 0.352 120.589 120.200 0.061 0.000 2.333 89 E HA -0.114 4.235 4.350 -0.000 0.000 0.198 89 E C 0.927 177.586 176.600 0.098 0.000 1.007 89 E CA 1.118 57.554 56.400 0.062 0.000 0.845 89 E CB -0.072 29.651 29.700 0.039 0.000 0.766 89 E HN 0.591 nan 8.360 nan 0.000 0.507 90 D N -0.144 120.342 120.400 0.144 0.000 2.349 90 D HA -0.017 4.622 4.640 -0.000 0.000 0.215 90 D C 0.005 176.483 176.300 0.297 0.000 1.016 90 D CA 0.383 54.538 54.000 0.258 0.000 0.870 90 D CB 0.034 41.037 40.800 0.339 0.000 0.917 90 D HN 0.030 nan 8.370 nan 0.000 0.524 91 T N 1.555 116.223 114.554 0.190 0.000 2.871 91 T HA 0.391 4.741 4.350 -0.000 0.000 0.296 91 T C 0.268 175.075 174.700 0.178 0.000 0.998 91 T CA 0.148 62.355 62.100 0.178 0.000 1.162 91 T CB 0.802 69.733 68.868 0.105 0.000 0.947 91 T HN 0.184 nan 8.240 nan 0.000 0.536 92 A N 3.022 125.979 122.820 0.229 0.000 2.490 92 A HA 0.566 4.886 4.320 -0.000 0.000 0.292 92 A C -1.178 176.522 177.584 0.193 0.000 1.047 92 A CA -0.824 51.293 52.037 0.134 0.000 0.632 92 A CB 0.714 19.680 19.000 -0.056 0.000 1.323 92 A HN 0.562 nan 8.150 nan 0.000 0.448 93 V N 1.237 121.211 119.914 0.100 0.000 2.406 93 V HA 0.429 4.549 4.120 -0.000 0.000 0.272 93 V C -1.006 175.108 176.094 0.033 0.000 1.043 93 V CA 0.072 62.409 62.300 0.062 0.000 0.915 93 V CB 0.379 32.192 31.823 -0.016 0.000 0.988 93 V HN 0.636 nan 8.190 nan 0.000 0.466 94 Y N 4.379 124.664 120.300 -0.024 0.000 2.360 94 Y HA 0.617 5.167 4.550 -0.000 0.000 0.337 94 Y C -0.343 175.640 175.900 0.139 0.000 1.039 94 Y CA -0.592 57.618 58.100 0.183 0.000 1.109 94 Y CB 1.468 40.037 38.460 0.180 0.000 1.201 94 Y HN 0.528 nan 8.280 nan 0.000 0.458 95 Y N 1.547 122.208 120.300 0.602 0.000 2.409 95 Y HA 0.512 5.062 4.550 -0.001 0.000 0.343 95 Y C 0.044 176.275 175.900 0.551 0.000 0.973 95 Y CA -1.406 57.019 58.100 0.541 0.000 1.064 95 Y CB 1.322 40.065 38.460 0.472 0.000 1.207 95 Y HN 0.726 nan 8.280 nan 0.000 0.452 96 c N 0.780 119.570 118.600 0.318 0.000 2.364 96 c HA 1.003 5.573 4.570 -0.000 0.000 0.356 96 c C 0.083 174.160 174.090 -0.023 0.000 1.201 96 c CA -0.687 55.511 56.329 -0.219 0.000 2.227 96 c CB 0.246 42.276 42.510 -0.799 0.000 2.387 96 c HN 1.003 nan 8.230 nan 0.000 0.546 97 A N 2.228 124.901 122.820 -0.244 0.000 2.515 97 A HA 0.793 5.113 4.320 -0.000 0.000 0.298 97 A C -0.613 176.764 177.584 -0.345 0.000 1.059 97 A CA -0.658 51.082 52.037 -0.495 0.000 0.698 97 A CB 1.076 19.406 19.000 -1.117 0.000 1.289 97 A HN 1.019 nan 8.150 nan 0.000 0.404 98 R N 1.777 122.071 120.500 -0.343 0.000 2.221 98 R HA 0.315 4.655 4.340 -0.000 0.000 0.327 98 R C -0.646 175.498 176.300 -0.261 0.000 1.033 98 R CA -0.210 55.717 56.100 -0.288 0.000 0.887 98 R CB 0.545 30.553 30.300 -0.486 0.000 1.057 98 R HN 0.830 nan 8.270 nan 0.000 0.455 99 E N 5.881 125.998 120.200 -0.139 0.000 2.354 99 E HA 0.156 4.506 4.350 -0.000 0.000 0.269 99 E C -2.031 174.590 176.600 0.036 0.000 1.036 99 E CA -1.679 54.678 56.400 -0.072 0.000 0.876 99 E CB 0.975 30.658 29.700 -0.027 0.000 1.009 99 E HN 0.504 nan 8.360 nan 0.000 0.416 100 P HA 0.071 nan 4.420 nan 0.000 0.277 100 P C -0.343 177.023 177.300 0.110 0.000 1.271 100 P CA -0.473 62.700 63.100 0.121 0.000 0.795 100 P CB 0.692 32.441 31.700 0.080 0.000 1.101 101 R N 0.484 121.053 120.500 0.115 0.000 2.623 101 R HA 0.189 4.529 4.340 -0.000 0.000 0.271 101 R C 0.529 176.769 176.300 -0.100 0.000 1.043 101 R CA -0.186 55.882 56.100 -0.053 0.000 1.083 101 R CB -0.332 29.938 30.300 -0.050 0.000 0.974 101 R HN 0.501 nan 8.270 nan 0.000 0.436 102 I N 5.094 125.595 120.570 -0.114 0.000 2.752 102 I HA -0.030 4.139 4.170 -0.000 0.000 0.287 102 I C -0.999 175.049 176.117 -0.115 0.000 1.188 102 I CA -0.873 60.364 61.300 -0.104 0.000 1.427 102 I CB 0.458 38.403 38.000 -0.093 0.000 1.365 102 I HN 0.420 nan 8.210 nan 0.000 0.585 103 P HA 0.315 nan 4.420 nan 0.000 0.253 103 P C -0.423 176.796 177.300 -0.134 0.000 1.863 103 P CA -0.459 62.578 63.100 -0.104 0.000 1.145 103 P CB 0.217 31.868 31.700 -0.081 0.000 1.666 104 R N 2.118 122.496 120.500 -0.203 0.000 2.679 104 R HA 0.247 4.587 4.340 -0.000 0.000 0.268 104 R C -1.757 174.475 176.300 -0.115 0.000 1.044 104 R CA -0.993 54.925 56.100 -0.303 0.000 1.105 104 R CB -0.084 29.851 30.300 -0.609 0.000 0.989 104 R HN 0.292 nan 8.270 nan 0.000 0.447 105 P HA 0.178 nan 4.420 nan 0.000 0.279 105 P C -2.327 175.055 177.300 0.137 0.000 1.276 105 P CA -1.683 61.461 63.100 0.072 0.000 0.801 105 P CB 0.540 32.301 31.700 0.103 0.000 1.127 106 P HA -0.138 nan 4.420 nan 0.000 0.223 106 P C 1.637 178.971 177.300 0.057 0.000 1.144 106 P CA 1.469 64.603 63.100 0.057 0.000 0.783 106 P CB -0.396 31.337 31.700 0.056 0.000 0.771 107 S N -1.869 113.877 115.700 0.077 0.000 2.469 107 S HA -0.128 4.342 4.470 -0.000 0.000 0.238 107 S C 1.302 175.794 174.600 -0.180 0.000 0.998 107 S CA 0.929 59.107 58.200 -0.037 0.000 0.957 107 S CB -1.458 61.696 63.200 -0.078 0.000 0.764 107 S HN 0.063 nan 8.310 nan 0.000 0.514 108 F N 1.861 121.742 119.950 -0.115 0.000 2.732 108 F HA 0.366 4.893 4.527 0.000 0.000 0.303 108 F C 0.507 176.162 175.800 -0.241 0.000 1.110 108 F CA -1.025 56.877 58.000 -0.163 0.000 1.355 108 F CB -0.208 38.738 39.000 -0.090 0.000 1.081 108 F HN 0.045 nan 8.300 nan 0.000 0.565 109 D N -0.166 120.146 120.400 -0.146 0.000 2.423 109 D HA -0.061 4.578 4.640 -0.000 0.000 0.238 109 D C -0.511 175.489 176.300 -0.499 0.000 1.142 109 D CA 0.712 54.484 54.000 -0.380 0.000 0.884 109 D CB 0.418 40.801 40.800 -0.696 0.000 1.199 109 D HN 0.080 nan 8.370 nan 0.000 0.438 110 Y N 0.133 120.154 120.300 -0.465 0.000 2.387 110 Y HA 0.387 4.937 4.550 -0.001 0.000 0.336 110 Y C -0.220 175.420 175.900 -0.432 0.000 1.067 110 Y CA -0.588 57.317 58.100 -0.326 0.000 1.114 110 Y CB 1.153 39.439 38.460 -0.288 0.000 1.208 110 Y HN 0.296 nan 8.280 nan 0.000 0.458 111 W N 1.254 122.581 121.300 0.044 0.000 2.666 111 W HA 0.617 5.277 4.660 -0.001 0.000 0.334 111 W C 0.393 176.970 176.519 0.097 0.000 1.051 111 W CA -0.959 56.402 57.345 0.027 0.000 1.224 111 W CB 1.496 30.931 29.460 -0.042 0.000 1.405 111 W HN 0.708 nan 8.180 nan 0.000 0.513 112 G N 1.542 110.560 108.800 0.364 0.000 2.684 112 G HA2 0.064 4.024 3.960 -0.000 0.000 0.255 112 G HA3 0.064 4.024 3.960 -0.000 0.000 0.255 112 G C 0.831 175.942 174.900 0.352 0.000 1.219 112 G CA -0.309 44.962 45.100 0.285 0.000 0.901 112 G HN 0.574 nan 8.290 nan 0.000 0.548 113 Q N -0.230 119.703 119.800 0.222 0.000 2.378 113 Q HA 0.203 4.543 4.340 -0.000 0.000 0.205 113 Q C 0.892 176.954 176.000 0.102 0.000 0.954 113 Q CA 1.120 57.030 55.803 0.179 0.000 0.901 113 Q CB -0.379 28.421 28.738 0.104 0.000 0.981 113 Q HN 1.897 nan 8.270 nan 0.000 0.483 114 G N 0.086 108.857 108.800 -0.048 0.000 2.785 114 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.686 114 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.686 114 G C -1.023 173.755 174.900 -0.203 0.000 1.155 114 G CA -0.089 44.685 45.100 -0.543 0.000 0.760 114 G HN 0.370 nan 8.290 nan 0.000 0.624 115 T N 0.961 115.435 114.554 -0.132 0.000 2.916 115 T HA 0.571 4.921 4.350 -0.000 0.000 0.305 115 T C -0.373 174.344 174.700 0.028 0.000 1.119 115 T CA -0.410 61.679 62.100 -0.018 0.000 1.008 115 T CB 1.374 70.264 68.868 0.036 0.000 1.129 115 T HN 1.509 nan 8.240 nan 0.000 0.480 116 L N 4.936 126.174 121.223 0.025 0.000 2.380 116 L HA 0.658 4.998 4.340 -0.000 0.000 0.273 116 L C -0.886 176.012 176.870 0.047 0.000 1.138 116 L CA 0.269 55.142 54.840 0.056 0.000 0.832 116 L CB 0.772 42.852 42.059 0.034 0.000 1.124 116 L HN 0.433 nan 8.230 nan 0.000 0.454 117 V N 4.348 124.323 119.914 0.102 0.000 2.444 117 V HA 0.499 4.619 4.120 -0.000 0.000 0.294 117 V C -0.179 175.964 176.094 0.080 0.000 1.022 117 V CA -0.492 61.822 62.300 0.023 0.000 0.850 117 V CB 1.628 33.386 31.823 -0.108 0.000 0.992 117 V HN 0.842 nan 8.190 nan 0.000 0.426 118 T N 4.709 119.285 114.554 0.036 0.000 2.949 118 T HA 0.571 4.921 4.350 -0.000 0.000 0.300 118 T C -1.099 173.618 174.700 0.028 0.000 0.988 118 T CA -0.273 61.855 62.100 0.046 0.000 0.993 118 T CB 1.168 70.058 68.868 0.038 0.000 0.984 118 T HN 0.332 nan 8.240 nan 0.000 0.442 119 V N 5.885 125.823 119.914 0.041 0.000 2.311 119 V HA 0.703 4.823 4.120 -0.000 0.000 0.275 119 V C 0.046 176.157 176.094 0.028 0.000 1.022 119 V CA -0.589 61.730 62.300 0.031 0.000 0.830 119 V CB 0.731 32.582 31.823 0.046 0.000 1.012 119 V HN 1.013 nan 8.190 nan 0.000 0.452 120 S N 2.653 118.363 115.700 0.018 0.000 2.541 120 S HA 0.658 5.128 4.470 -0.000 0.000 0.271 120 S C -0.059 174.548 174.600 0.011 0.000 1.133 120 S CA -0.352 57.858 58.200 0.016 0.000 0.876 120 S CB 1.836 65.046 63.200 0.017 0.000 1.105 120 S HN 0.871 nan 8.310 nan 0.000 0.470 121 S N 0.000 115.706 115.700 0.011 0.000 2.498 121 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 121 S CA 0.000 58.205 58.200 0.007 0.000 1.107 121 S CB 0.000 63.205 63.200 0.008 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517