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 2vhp_1_L DATA FIRST_RESID 1 DATA SEQUENCE ATVNQLVRKP RARKVAKSNV PALEACPQKR GVCTRVYTTT PKKPNSALRK DATA SEQUENCE VCRVRLTNGF EVTSYIGGEG HNLQEHSVIL IRGGRVKDLP GVRYHTVRGA DATA SEQUENCE LDCSGVKDRK QARSKYGVKR PKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 T N 0.989 115.542 114.554 -0.001 0.000 2.918 2 T HA 0.386 4.736 4.350 0.000 0.000 0.302 2 T C 1.807 176.507 174.700 -0.001 0.000 1.045 2 T CA 0.322 62.422 62.100 -0.001 0.000 1.114 2 T CB 0.969 69.837 68.868 -0.001 0.000 0.965 2 T HN 0.931 nan 8.240 nan 0.000 0.540 3 V N 3.614 123.527 119.914 -0.001 0.000 2.215 3 V HA -0.277 3.843 4.120 0.000 0.000 0.249 3 V C 2.375 178.468 176.094 -0.001 0.000 1.054 3 V CA 1.998 64.297 62.300 -0.001 0.000 1.012 3 V CB -0.975 30.848 31.823 -0.001 0.000 0.639 3 V HN 0.742 nan 8.190 nan 0.000 0.448 4 N N -0.043 118.657 118.700 -0.001 0.000 2.037 4 N HA -0.227 4.513 4.740 0.000 0.000 0.196 4 N C 1.876 177.385 175.510 -0.001 0.000 1.034 4 N CA 1.692 54.741 53.050 -0.001 0.000 0.861 4 N CB -0.599 37.888 38.487 -0.001 0.000 1.039 4 N HN 0.501 nan 8.380 nan 0.000 0.427 5 Q N -0.168 119.632 119.800 -0.001 0.000 2.268 5 Q HA -0.183 4.157 4.340 0.000 0.000 0.213 5 Q C 1.917 177.917 176.000 -0.001 0.000 0.995 5 Q CA 1.205 57.008 55.803 -0.001 0.000 0.901 5 Q CB -0.200 28.537 28.738 -0.001 0.000 0.921 5 Q HN 0.484 nan 8.270 nan 0.000 0.421 6 L N -1.465 119.758 121.223 -0.001 0.000 2.221 6 L HA -0.059 4.281 4.340 0.000 0.000 0.202 6 L C 2.375 179.244 176.870 -0.001 0.000 1.074 6 L CA 0.095 54.934 54.840 -0.001 0.000 0.795 6 L CB -0.365 41.693 42.059 -0.001 0.000 0.960 6 L HN -0.038 nan 8.230 nan 0.000 0.458 7 V N 0.641 120.554 119.914 -0.001 0.000 2.231 7 V HA -0.390 3.730 4.120 0.000 0.000 0.250 7 V C 2.760 178.854 176.094 -0.001 0.000 1.058 7 V CA 2.322 64.621 62.300 -0.001 0.000 1.022 7 V CB -0.512 31.311 31.823 -0.001 0.000 0.640 7 V HN 0.445 nan 8.190 nan 0.000 0.445 8 R N 1.048 121.548 120.500 -0.001 0.000 2.148 8 R HA -0.162 4.178 4.340 0.000 0.000 0.230 8 R C 0.743 177.042 176.300 -0.000 0.000 1.120 8 R CA 1.887 57.987 56.100 -0.000 0.000 0.902 8 R CB -0.125 30.175 30.300 -0.000 0.000 0.839 8 R HN 0.587 nan 8.270 nan 0.000 0.431 9 K N 0.670 121.070 120.400 -0.001 0.000 2.376 9 K HA 0.444 4.764 4.320 0.000 0.000 0.257 9 K C -2.782 173.817 176.600 -0.001 0.000 0.939 9 K CA -2.287 53.999 56.287 -0.001 0.000 0.809 9 K CB 2.508 35.008 32.500 -0.001 0.000 1.121 9 K HN 0.042 nan 8.250 nan 0.000 0.425 10 P HA 0.289 nan 4.420 nan 0.000 0.317 10 P C -0.634 176.665 177.300 -0.001 0.000 1.307 10 P CA -0.852 62.247 63.100 -0.001 0.000 0.749 10 P CB 0.489 32.189 31.700 -0.001 0.000 1.377 11 R N -0.716 119.783 120.500 -0.001 0.000 2.801 11 R HA 0.565 4.905 4.340 0.000 0.000 0.273 11 R C -0.075 176.225 176.300 -0.002 0.000 1.080 11 R CA -0.214 55.886 56.100 -0.002 0.000 1.197 11 R CB -1.033 29.266 30.300 -0.002 0.000 1.109 11 R HN 0.576 nan 8.270 nan 0.000 0.535 12 A N 2.095 124.914 122.820 -0.002 0.000 2.499 12 A HA 0.353 4.673 4.320 0.000 0.000 0.280 12 A C 0.640 178.223 177.584 -0.002 0.000 1.135 12 A CA -0.806 51.230 52.037 -0.002 0.000 0.744 12 A CB 0.871 19.870 19.000 -0.002 0.000 1.213 12 A HN 0.528 nan 8.150 nan 0.000 0.434 13 R N 2.191 122.690 120.500 -0.002 0.000 2.179 13 R HA -0.154 4.186 4.340 0.000 0.000 0.238 13 R C 0.623 176.921 176.300 -0.003 0.000 1.119 13 R CA 1.960 58.059 56.100 -0.003 0.000 0.915 13 R CB -0.978 29.321 30.300 -0.003 0.000 0.870 13 R HN 1.287 nan 8.270 nan 0.000 0.432 14 K N -1.083 119.315 120.400 -0.003 0.000 7.140 14 K HA -0.088 4.232 4.320 0.000 0.000 0.736 14 K C -1.248 175.350 176.600 -0.004 0.000 2.402 14 K CA 0.460 56.745 56.287 -0.003 0.000 1.819 14 K CB -0.791 31.706 32.500 -0.004 0.000 2.719 14 K HN -0.011 nan 8.250 nan 0.000 0.294 15 V N 2.132 122.044 119.914 -0.004 0.000 2.686 15 V HA 0.685 4.805 4.120 0.000 0.000 0.295 15 V C 0.868 176.958 176.094 -0.006 0.000 1.057 15 V CA -0.012 62.285 62.300 -0.004 0.000 1.012 15 V CB 1.378 33.199 31.823 -0.003 0.000 1.006 15 V HN 0.873 nan 8.190 nan 0.000 0.477 16 A N 3.929 126.745 122.820 -0.008 0.000 2.267 16 A HA 0.687 5.007 4.320 0.000 0.000 0.315 16 A C -0.068 177.508 177.584 -0.012 0.000 1.297 16 A CA -0.930 51.100 52.037 -0.011 0.000 0.865 16 A CB 0.348 19.341 19.000 -0.012 0.000 1.165 16 A HN 0.903 nan 8.150 nan 0.000 0.513 17 K N 1.459 121.851 120.400 -0.014 0.000 2.336 17 K HA 0.366 4.686 4.320 0.000 0.000 0.262 17 K C 0.292 176.878 176.600 -0.023 0.000 0.992 17 K CA -0.023 56.254 56.287 -0.017 0.000 0.927 17 K CB 0.230 32.719 32.500 -0.018 0.000 0.956 17 K HN 0.347 nan 8.250 nan 0.000 0.495 18 S N 0.895 116.580 115.700 -0.025 0.000 2.508 18 S HA 0.211 4.681 4.470 0.000 0.000 0.284 18 S C -0.199 174.373 174.600 -0.045 0.000 1.192 18 S CA -0.929 57.252 58.200 -0.032 0.000 1.070 18 S CB 0.164 63.349 63.200 -0.025 0.000 1.004 18 S HN 0.523 nan 8.310 nan 0.000 0.493 19 N N 2.652 121.314 118.700 -0.063 0.000 2.471 19 N HA 0.140 4.880 4.740 0.000 0.000 0.205 19 N C -0.992 174.438 175.510 -0.134 0.000 1.251 19 N CA 0.212 53.201 53.050 -0.101 0.000 0.843 19 N CB 0.083 38.500 38.487 -0.118 0.000 1.044 19 N HN 0.283 nan 8.380 nan 0.000 0.461 20 V N 1.564 121.444 119.914 -0.057 0.000 2.674 20 V HA 0.171 4.291 4.120 0.000 0.000 0.279 20 V C -2.244 173.879 176.094 0.049 0.000 1.051 20 V CA -0.975 61.349 62.300 0.040 0.000 0.912 20 V CB 2.853 34.707 31.823 0.051 0.000 1.044 20 V HN -0.010 nan 8.190 nan 0.000 0.464 21 P HA 0.171 nan 4.420 nan 0.000 0.249 21 P C 0.921 178.041 177.300 -0.300 0.000 1.593 21 P CA 0.154 63.131 63.100 -0.205 0.000 0.896 21 P CB 0.610 32.055 31.700 -0.425 0.000 1.581 22 A N -0.200 122.555 122.820 -0.108 0.000 2.168 22 A HA 0.091 4.411 4.320 0.000 0.000 0.215 22 A C 0.890 178.421 177.584 -0.089 0.000 1.152 22 A CA 0.294 52.240 52.037 -0.150 0.000 0.716 22 A CB -0.819 18.166 19.000 -0.026 0.000 0.794 22 A HN 0.297 nan 8.150 nan 0.000 0.465 23 L N -2.709 118.471 121.223 -0.072 0.000 1.535 23 L HA -0.270 4.070 4.340 0.000 0.000 0.352 23 L C 0.691 177.551 176.870 -0.017 0.000 1.047 23 L CA 1.274 56.083 54.840 -0.052 0.000 1.223 23 L CB -0.624 41.401 42.059 -0.056 0.000 0.517 23 L HN 0.690 nan 8.230 nan 0.000 0.233 24 E N 0.511 120.710 120.200 -0.001 0.000 2.325 24 E HA -0.261 4.089 4.350 0.000 0.000 0.232 24 E C 0.837 177.439 176.600 0.002 0.000 1.276 24 E CA 1.181 57.584 56.400 0.006 0.000 0.717 24 E CB -1.128 28.580 29.700 0.012 0.000 1.192 24 E HN 2.030 nan 8.360 nan 0.000 0.380 25 A N -1.655 121.165 122.820 -0.000 0.000 2.774 25 A HA -0.319 4.001 4.320 0.000 0.000 0.290 25 A C 0.640 178.225 177.584 0.002 0.000 1.484 25 A CA 1.247 53.285 52.037 0.000 0.000 0.863 25 A CB -2.566 16.434 19.000 0.001 0.000 0.989 25 A HN 0.524 nan 8.150 nan 0.000 0.554 26 C N 0.937 120.238 119.300 0.000 0.000 2.593 26 C HA 0.406 4.866 4.460 0.000 0.000 0.409 26 C C 0.743 175.736 174.990 0.005 0.000 1.304 26 C CA -0.452 58.567 59.018 0.001 0.000 2.007 26 C CB 0.315 28.052 27.740 -0.004 0.000 2.614 26 C HN 0.707 nan 8.230 nan 0.000 0.585 27 P HA -0.123 nan 4.420 nan 0.000 0.208 27 P C -0.078 177.231 177.300 0.015 0.000 1.189 27 P CA 1.822 64.929 63.100 0.011 0.000 0.931 27 P CB 0.138 31.843 31.700 0.009 0.000 0.783 28 Q N -1.764 118.042 119.800 0.010 0.000 2.544 28 Q HA 0.527 4.867 4.340 0.000 0.000 0.291 28 Q C -0.732 175.262 176.000 -0.009 0.000 1.068 28 Q CA -0.910 54.898 55.803 0.007 0.000 0.785 28 Q CB 1.778 30.525 28.738 0.016 0.000 1.481 28 Q HN -0.130 nan 8.270 nan 0.000 0.430 29 K N 0.807 121.191 120.400 -0.027 0.000 2.328 29 K HA 0.479 4.799 4.320 0.000 0.000 0.246 29 K C -0.799 175.786 176.600 -0.025 0.000 0.955 29 K CA -0.771 55.496 56.287 -0.034 0.000 0.817 29 K CB 2.649 35.107 32.500 -0.069 0.000 1.208 29 K HN 0.694 nan 8.250 nan 0.000 0.432 30 R N 0.413 120.905 120.500 -0.013 0.000 2.297 30 R HA 0.484 4.824 4.340 0.000 0.000 0.308 30 R C -0.189 176.107 176.300 -0.007 0.000 1.029 30 R CA -0.277 55.820 56.100 -0.005 0.000 0.929 30 R CB 0.775 31.076 30.300 0.002 0.000 1.046 30 R HN 0.704 nan 8.270 nan 0.000 0.461 31 G N 1.502 110.300 108.800 -0.003 0.000 2.420 31 G HA2 0.391 4.351 3.960 0.000 0.000 0.331 31 G HA3 0.391 4.351 3.960 0.000 0.000 0.331 31 G C 0.264 175.172 174.900 0.012 0.000 1.168 31 G CA -0.753 44.346 45.100 -0.001 0.000 0.936 31 G HN 0.481 nan 8.290 nan 0.000 0.479 32 V N 0.326 120.250 119.914 0.017 0.000 3.125 32 V HA 0.095 4.215 4.120 0.000 0.000 0.249 32 V C 1.292 177.415 176.094 0.049 0.000 1.113 32 V CA 0.634 62.952 62.300 0.031 0.000 1.106 32 V CB -0.656 31.181 31.823 0.023 0.000 0.768 32 V HN 1.434 nan 8.190 nan 0.000 0.468 33 C N 1.482 120.804 119.300 0.036 0.000 1.781 33 C HA -0.193 4.267 4.460 0.000 0.000 0.252 33 C C 1.283 176.307 174.990 0.057 0.000 0.701 33 C CA 0.524 59.564 59.018 0.037 0.000 3.125 33 C CB -1.655 26.105 27.740 0.033 0.000 1.781 33 C HN 0.656 nan 8.230 nan 0.000 0.294 34 T N 3.138 117.719 114.554 0.044 0.000 3.010 34 T HA 0.229 4.579 4.350 0.000 0.000 0.252 34 T C 0.736 175.466 174.700 0.050 0.000 1.047 34 T CA 1.260 63.394 62.100 0.056 0.000 1.140 34 T CB -0.041 68.848 68.868 0.035 0.000 0.885 34 T HN 0.909 nan 8.240 nan 0.000 0.464 35 R N 1.070 121.594 120.500 0.039 0.000 2.707 35 R HA 0.519 4.859 4.340 0.000 0.000 0.272 35 R C -1.734 174.624 176.300 0.097 0.000 1.011 35 R CA -1.073 55.073 56.100 0.077 0.000 0.893 35 R CB 1.640 32.003 30.300 0.106 0.000 1.233 35 R HN 0.036 nan 8.270 nan 0.000 0.464 36 V N 1.111 121.107 119.914 0.136 0.000 2.233 36 V HA 0.527 4.647 4.120 0.000 0.000 0.261 36 V C -0.543 175.653 176.094 0.170 0.000 1.076 36 V CA -0.855 61.506 62.300 0.101 0.000 1.001 36 V CB -0.029 31.814 31.823 0.032 0.000 1.206 36 V HN 0.510 nan 8.190 nan 0.000 0.468 37 Y N 2.447 122.740 120.300 -0.012 0.000 2.550 37 Y HA 0.452 5.002 4.550 0.000 0.000 0.343 37 Y C 1.411 177.312 175.900 0.003 0.000 1.245 37 Y CA 0.842 58.945 58.100 0.006 0.000 1.462 37 Y CB 1.223 39.697 38.460 0.022 0.000 1.340 37 Y HN 0.776 nan 8.280 nan 0.000 0.604 38 T N -0.114 114.442 114.554 0.003 0.000 3.141 38 T HA 0.446 4.796 4.350 0.000 0.000 0.377 38 T C -0.324 174.388 174.700 0.021 0.000 1.258 38 T CA -0.645 61.468 62.100 0.022 0.000 1.263 38 T CB 0.073 68.939 68.868 -0.003 0.000 1.066 38 T HN 0.703 nan 8.240 nan 0.000 0.546 39 T N 0.401 115.018 114.554 0.105 0.000 2.948 39 T HA 0.761 5.111 4.350 0.000 0.000 0.285 39 T C -0.004 174.751 174.700 0.091 0.000 1.019 39 T CA -0.595 61.571 62.100 0.110 0.000 1.013 39 T CB 1.616 70.603 68.868 0.198 0.000 1.117 39 T HN 0.658 nan 8.240 nan 0.000 0.533 40 T N 1.621 116.219 114.554 0.073 0.000 2.771 40 T HA 0.621 4.971 4.350 0.000 0.000 0.281 40 T C -2.283 172.448 174.700 0.051 0.000 0.982 40 T CA -1.338 60.795 62.100 0.055 0.000 0.978 40 T CB 0.790 69.681 68.868 0.038 0.000 0.930 40 T HN 0.694 nan 8.240 nan 0.000 0.447 41 P HA 0.210 nan 4.420 nan 0.000 0.274 41 P C 0.441 177.751 177.300 0.017 0.000 1.264 41 P CA -0.573 62.542 63.100 0.026 0.000 0.795 41 P CB 1.070 32.780 31.700 0.017 0.000 1.064 42 K N -0.153 120.251 120.400 0.006 0.000 3.063 42 K HA -0.001 4.319 4.320 0.000 0.000 0.353 42 K C 1.967 178.568 176.600 0.003 0.000 1.008 42 K CA 0.137 56.427 56.287 0.004 0.000 1.228 42 K CB -0.275 32.222 32.500 -0.004 0.000 1.165 42 K HN 0.308 nan 8.250 nan 0.000 0.495 43 K N 0.782 121.182 120.400 -0.000 0.000 1.972 43 K HA -0.182 4.138 4.320 0.000 0.000 0.227 43 K C -0.412 176.189 176.600 0.002 0.000 1.046 43 K CA 1.750 58.037 56.287 0.000 0.000 1.013 43 K CB -1.390 31.109 32.500 -0.002 0.000 0.741 43 K HN 0.315 nan 8.250 nan 0.000 0.446 44 P HA -0.045 nan 4.420 nan 0.000 0.215 44 P C -0.474 176.828 177.300 0.003 0.000 1.157 44 P CA 0.925 64.026 63.100 0.001 0.000 0.856 44 P CB -0.060 31.639 31.700 -0.002 0.000 0.786 45 N N -0.248 118.454 118.700 0.003 0.000 2.530 45 N HA 0.328 5.068 4.740 0.000 0.000 0.277 45 N C -0.594 174.923 175.510 0.011 0.000 1.168 45 N CA -0.179 52.874 53.050 0.006 0.000 0.979 45 N CB 0.509 38.998 38.487 0.004 0.000 1.141 45 N HN -0.103 nan 8.380 nan 0.000 0.459 46 S N 0.797 116.505 115.700 0.014 0.000 2.478 46 S HA 0.809 5.279 4.470 0.000 0.000 0.312 46 S C -0.563 174.051 174.600 0.024 0.000 1.094 46 S CA -0.612 57.599 58.200 0.017 0.000 1.081 46 S CB 1.504 64.712 63.200 0.014 0.000 1.007 46 S HN 0.748 nan 8.310 nan 0.000 0.475 47 A N 2.353 125.191 122.820 0.030 0.000 2.457 47 A HA 0.671 4.991 4.320 0.000 0.000 0.305 47 A C -2.131 175.482 177.584 0.047 0.000 1.110 47 A CA -0.837 51.224 52.037 0.040 0.000 0.616 47 A CB 0.477 19.508 19.000 0.051 0.000 1.371 47 A HN 0.655 nan 8.150 nan 0.000 0.525 48 L N 0.937 122.194 121.223 0.057 0.000 2.502 48 L HA 0.445 4.785 4.340 0.000 0.000 0.247 48 L C -0.159 176.769 176.870 0.095 0.000 1.180 48 L CA -0.632 54.245 54.840 0.062 0.000 0.956 48 L CB 0.640 42.725 42.059 0.043 0.000 1.282 48 L HN 0.594 nan 8.230 nan 0.000 0.470 49 R N 1.293 121.874 120.500 0.135 0.000 2.590 49 R HA 0.234 4.574 4.340 0.000 0.000 0.274 49 R C -0.306 176.108 176.300 0.190 0.000 1.061 49 R CA 0.058 56.299 56.100 0.236 0.000 1.081 49 R CB 0.383 30.869 30.300 0.310 0.000 0.984 49 R HN 0.177 nan 8.270 nan 0.000 0.448 50 K N 1.734 122.200 120.400 0.109 0.000 2.183 50 K HA 0.410 4.730 4.320 0.000 0.000 0.274 50 K C -0.340 176.203 176.600 -0.096 0.000 1.009 50 K CA -0.515 55.743 56.287 -0.048 0.000 0.888 50 K CB 1.384 33.773 32.500 -0.185 0.000 1.078 50 K HN 0.457 nan 8.250 nan 0.000 0.459 51 V N -1.437 118.484 119.914 0.012 0.000 3.329 51 V HA 0.781 4.901 4.120 0.000 0.000 0.308 51 V C -1.172 174.940 176.094 0.030 0.000 1.375 51 V CA -0.815 61.522 62.300 0.061 0.000 1.015 51 V CB 1.671 33.603 31.823 0.182 0.000 1.155 51 V HN 1.051 nan 8.190 nan 0.000 0.479 52 C N -0.237 119.094 119.300 0.052 0.000 3.259 52 C HA 0.531 4.991 4.460 0.000 0.000 0.451 52 C C -0.621 174.371 174.990 0.003 0.000 0.923 52 C CA -0.655 58.381 59.018 0.030 0.000 1.168 52 C CB 0.228 27.971 27.740 0.005 0.000 1.590 52 C HN 1.179 nan 8.230 nan 0.000 0.644 53 R N 2.038 122.514 120.500 -0.039 0.000 2.570 53 R HA 0.496 4.836 4.340 0.000 0.000 0.277 53 R C 0.068 176.364 176.300 -0.006 0.000 1.039 53 R CA 0.568 56.642 56.100 -0.043 0.000 1.065 53 R CB 0.994 31.246 30.300 -0.080 0.000 0.964 53 R HN 1.359 nan 8.270 nan 0.000 0.428 54 V N 0.844 120.757 119.914 -0.001 0.000 2.532 54 V HA 0.392 4.512 4.120 0.000 0.000 0.294 54 V C -0.211 175.888 176.094 0.007 0.000 1.036 54 V CA -1.180 61.123 62.300 0.005 0.000 0.876 54 V CB 1.486 33.306 31.823 -0.004 0.000 1.012 54 V HN 0.719 nan 8.190 nan 0.000 0.432 55 R N 3.644 124.152 120.500 0.015 0.000 2.590 55 R HA 0.626 4.966 4.340 0.000 0.000 0.274 55 R C -0.804 175.503 176.300 0.013 0.000 1.061 55 R CA -0.069 56.040 56.100 0.014 0.000 1.081 55 R CB 0.617 30.922 30.300 0.008 0.000 0.984 55 R HN 0.860 nan 8.270 nan 0.000 0.448 56 L N 1.877 123.114 121.223 0.023 0.000 2.301 56 L HA 0.304 4.644 4.340 0.000 0.000 0.264 56 L C 1.779 178.662 176.870 0.022 0.000 1.016 56 L CA -0.791 54.062 54.840 0.021 0.000 0.821 56 L CB 1.979 44.054 42.059 0.028 0.000 1.346 56 L HN 0.851 nan 8.230 nan 0.000 0.429 57 T N -2.517 112.046 114.554 0.015 0.000 2.897 57 T HA -0.169 4.181 4.350 0.000 0.000 0.271 57 T C 1.149 175.862 174.700 0.021 0.000 1.084 57 T CA 1.723 63.830 62.100 0.012 0.000 1.123 57 T CB -0.418 68.455 68.868 0.008 0.000 0.865 57 T HN 0.757 nan 8.240 nan 0.000 0.496 58 N N 1.444 120.179 118.700 0.059 0.000 2.392 58 N HA 0.217 4.957 4.740 0.000 0.000 0.177 58 N C 1.378 176.915 175.510 0.045 0.000 1.066 58 N CA 0.747 53.854 53.050 0.094 0.000 0.895 58 N CB -0.287 38.309 38.487 0.182 0.000 0.988 58 N HN 0.720 nan 8.380 nan 0.000 0.457 59 G N -0.555 108.243 108.800 -0.003 0.000 2.237 59 G HA2 -0.091 3.869 3.960 0.000 0.000 0.153 59 G HA3 -0.091 3.869 3.960 0.000 0.000 0.153 59 G C -0.843 173.787 174.900 -0.450 0.000 1.039 59 G CA -0.505 44.473 45.100 -0.203 0.000 0.719 59 G HN 0.232 nan 8.290 nan 0.000 0.491 60 F N -0.099 119.820 119.950 -0.051 0.000 2.611 60 F HA 0.736 5.263 4.527 0.000 0.000 0.324 60 F C 0.294 176.059 175.800 -0.058 0.000 1.061 60 F CA -0.877 57.090 58.000 -0.055 0.000 0.954 60 F CB 1.781 40.737 39.000 -0.073 0.000 1.301 60 F HN 0.220 nan 8.300 nan 0.000 0.482 61 E N 1.245 121.537 120.200 0.154 0.000 2.218 61 E HA 0.648 4.998 4.350 0.000 0.000 0.263 61 E C -1.908 174.732 176.600 0.068 0.000 0.879 61 E CA -0.786 55.655 56.400 0.068 0.000 0.762 61 E CB 2.022 31.739 29.700 0.028 0.000 1.166 61 E HN 0.553 nan 8.360 nan 0.000 0.415 62 V N 0.213 120.142 119.914 0.025 0.000 3.078 62 V HA 0.673 4.793 4.120 0.000 0.000 0.311 62 V C -0.120 175.999 176.094 0.042 0.000 1.138 62 V CA -0.596 61.726 62.300 0.037 0.000 1.007 62 V CB 1.456 33.283 31.823 0.007 0.000 1.045 62 V HN 0.764 nan 8.190 nan 0.000 0.432 63 T N 0.670 115.270 114.554 0.077 0.000 2.869 63 T HA 0.622 4.972 4.350 0.000 0.000 0.295 63 T C 0.205 174.991 174.700 0.143 0.000 0.987 63 T CA 0.077 62.219 62.100 0.069 0.000 1.109 63 T CB 1.254 70.145 68.868 0.038 0.000 0.932 63 T HN 1.295 nan 8.240 nan 0.000 0.518 64 S N 1.497 117.273 115.700 0.127 0.000 2.767 64 S HA 0.600 5.070 4.470 0.000 0.000 0.300 64 S C -1.265 173.477 174.600 0.237 0.000 1.123 64 S CA -0.941 57.365 58.200 0.176 0.000 0.992 64 S CB 0.932 64.204 63.200 0.121 0.000 1.138 64 S HN 0.769 nan 8.310 nan 0.000 0.550 65 Y N 0.737 121.133 120.300 0.160 0.000 2.487 65 Y HA 0.605 5.155 4.550 0.000 0.000 0.337 65 Y C -0.382 175.592 175.900 0.124 0.000 1.076 65 Y CA -1.029 57.183 58.100 0.186 0.000 1.115 65 Y CB 1.101 39.790 38.460 0.382 0.000 1.235 65 Y HN 0.453 nan 8.280 nan 0.000 0.468 66 I N 5.091 125.063 120.570 -0.997 0.000 2.318 66 I HA 0.158 4.328 4.170 0.000 0.000 0.285 66 I C 0.692 176.396 176.117 -0.690 0.000 1.127 66 I CA -0.143 60.744 61.300 -0.689 0.000 1.243 66 I CB -0.242 37.419 38.000 -0.566 0.000 1.498 66 I HN 0.860 nan 8.210 nan 0.000 0.535 67 G N 4.214 112.853 108.800 -0.269 0.000 2.138 67 G HA2 0.297 4.257 3.960 0.000 0.000 0.263 67 G HA3 0.297 4.257 3.960 0.000 0.000 0.263 67 G C 0.871 175.854 174.900 0.139 0.000 1.103 67 G CA 0.736 45.880 45.100 0.075 0.000 1.014 67 G HN 0.930 nan 8.290 nan 0.000 0.418 68 G N 2.763 111.635 108.800 0.120 0.000 2.698 68 G HA2 -0.001 3.959 3.960 0.000 0.000 0.233 68 G HA3 -0.001 3.959 3.960 0.000 0.000 0.233 68 G C -0.102 174.804 174.900 0.011 0.000 1.352 68 G CA 0.246 45.361 45.100 0.025 0.000 0.879 68 G HN 1.008 nan 8.290 nan 0.000 0.567 69 E N -0.614 119.584 120.200 -0.003 0.000 2.285 69 E HA 0.652 5.002 4.350 0.000 0.000 0.254 69 E C 0.962 177.573 176.600 0.018 0.000 1.011 69 E CA -0.050 56.367 56.400 0.028 0.000 0.873 69 E CB 0.772 30.470 29.700 -0.003 0.000 1.229 69 E HN 2.323 nan 8.360 nan 0.000 0.422 70 G N 0.440 109.231 108.800 -0.014 0.000 2.132 70 G HA2 -0.250 3.710 3.960 0.000 0.000 0.228 70 G HA3 -0.250 3.710 3.960 0.000 0.000 0.228 70 G C 0.043 174.923 174.900 -0.033 0.000 1.000 70 G CA 0.373 45.445 45.100 -0.047 0.000 0.693 70 G HN 0.797 nan 8.290 nan 0.000 0.515 71 H N 0.028 119.083 119.070 -0.025 0.000 2.597 71 H HA 0.503 5.059 4.556 0.000 0.000 0.370 71 H C 1.101 176.419 175.328 -0.016 0.000 1.281 71 H CA 0.355 56.390 56.048 -0.021 0.000 1.422 71 H CB 0.853 30.596 29.762 -0.031 0.000 1.524 71 H HN 0.290 nan 8.280 nan 0.000 0.607 72 N N 0.864 119.650 118.700 0.144 0.000 2.905 72 N HA -0.006 4.734 4.740 0.000 0.000 0.237 72 N C 0.406 176.065 175.510 0.248 0.000 1.017 72 N CA -0.245 52.860 53.050 0.092 0.000 1.127 72 N CB 0.248 38.759 38.487 0.040 0.000 1.608 72 N HN 0.643 nan 8.380 nan 0.000 0.522 73 L N 1.848 123.176 121.223 0.175 0.000 3.828 73 L HA -0.224 4.116 4.340 0.000 0.000 0.562 73 L C -0.782 176.135 176.870 0.078 0.000 1.083 73 L CA 0.529 55.431 54.840 0.103 0.000 0.849 73 L CB -1.282 40.794 42.059 0.028 0.000 1.134 73 L HN 0.506 nan 8.230 nan 0.000 0.757 74 Q N 0.947 120.767 119.800 0.034 0.000 2.271 74 Q HA 0.326 4.666 4.340 0.000 0.000 0.258 74 Q C 0.893 176.852 176.000 -0.069 0.000 0.936 74 Q CA -0.507 55.289 55.803 -0.013 0.000 0.909 74 Q CB 1.588 30.311 28.738 -0.026 0.000 1.253 74 Q HN 0.478 nan 8.270 nan 0.000 0.440 75 E N 0.718 120.854 120.200 -0.107 0.000 3.691 75 E HA -0.333 4.017 4.350 0.000 0.000 0.472 75 E C -0.325 176.201 176.600 -0.123 0.000 1.682 75 E CA 1.955 58.243 56.400 -0.187 0.000 1.472 75 E CB -0.920 28.508 29.700 -0.454 0.000 1.281 75 E HN 0.649 nan 8.360 nan 0.000 0.372 76 H N 1.154 120.238 119.070 0.023 0.000 4.181 76 H HA 0.357 4.913 4.556 0.000 0.000 0.216 76 H C -0.443 174.895 175.328 0.018 0.000 1.325 76 H CA 0.631 56.689 56.048 0.017 0.000 1.529 76 H CB -1.192 28.578 29.762 0.013 0.000 1.761 76 H HN 0.181 nan 8.280 nan 0.000 0.727 77 S N 1.548 117.297 115.700 0.083 0.000 2.503 77 S HA 0.408 4.878 4.470 0.000 0.000 0.301 77 S C 0.407 175.038 174.600 0.053 0.000 1.087 77 S CA -1.013 57.222 58.200 0.058 0.000 1.042 77 S CB 2.313 65.535 63.200 0.037 0.000 1.043 77 S HN 0.398 nan 8.310 nan 0.000 0.489 78 V N 2.344 122.284 119.914 0.044 0.000 2.364 78 V HA 0.663 4.783 4.120 0.000 0.000 0.272 78 V C -0.079 176.031 176.094 0.026 0.000 1.036 78 V CA -0.566 61.754 62.300 0.033 0.000 0.880 78 V CB -0.663 31.177 31.823 0.028 0.000 0.991 78 V HN 0.846 nan 8.190 nan 0.000 0.460 79 I N 2.162 122.745 120.570 0.022 0.000 3.580 79 I HA 0.770 4.940 4.170 0.000 0.000 0.296 79 I C -1.148 174.978 176.117 0.014 0.000 1.146 79 I CA -1.471 59.841 61.300 0.020 0.000 1.051 79 I CB 2.307 40.319 38.000 0.020 0.000 1.364 79 I HN 0.487 nan 8.210 nan 0.000 0.482 80 L N 2.394 123.626 121.223 0.016 0.000 2.529 80 L HA 0.483 4.823 4.340 0.000 0.000 0.260 80 L C -0.700 176.180 176.870 0.017 0.000 0.997 80 L CA -0.280 54.567 54.840 0.012 0.000 0.885 80 L CB 1.053 43.122 42.059 0.016 0.000 1.185 80 L HN 0.382 nan 8.230 nan 0.000 0.442 81 I N 3.797 124.366 120.570 -0.002 0.000 2.775 81 I HA 0.065 4.235 4.170 0.000 0.000 0.290 81 I C 1.172 177.310 176.117 0.036 0.000 1.203 81 I CA 0.522 61.826 61.300 0.007 0.000 1.433 81 I CB 0.592 38.532 38.000 -0.101 0.000 1.354 81 I HN 0.737 nan 8.210 nan 0.000 0.579 82 R N 4.134 124.692 120.500 0.097 0.000 2.549 82 R HA 0.127 4.467 4.340 0.000 0.000 0.399 82 R C 0.265 176.645 176.300 0.133 0.000 0.964 82 R CA 0.345 56.503 56.100 0.097 0.000 1.173 82 R CB 0.390 30.734 30.300 0.073 0.000 1.535 82 R HN 0.891 nan 8.270 nan 0.000 0.551 83 G N 0.841 109.777 108.800 0.226 0.000 2.292 83 G HA2 -0.229 3.731 3.960 0.000 0.000 0.221 83 G HA3 -0.229 3.731 3.960 0.000 0.000 0.221 83 G C -0.037 174.797 174.900 -0.111 0.000 0.657 83 G CA 0.396 45.610 45.100 0.190 0.000 1.036 83 G HN 0.445 nan 8.290 nan 0.000 0.309 84 G N 2.309 110.879 108.800 -0.383 0.000 2.990 84 G HA2 0.573 4.533 3.960 0.000 0.000 0.300 84 G HA3 0.573 4.533 3.960 0.000 0.000 0.300 84 G C 0.215 174.694 174.900 -0.701 0.000 1.498 84 G CA -0.936 43.885 45.100 -0.466 0.000 1.074 84 G HN 0.732 nan 8.290 nan 0.000 0.542 85 R N 1.429 121.694 120.500 -0.390 0.000 2.446 85 R HA 0.181 4.521 4.340 0.000 0.000 0.314 85 R C 0.087 176.262 176.300 -0.209 0.000 1.003 85 R CA -0.132 55.768 56.100 -0.333 0.000 1.018 85 R CB 0.993 31.134 30.300 -0.265 0.000 0.945 85 R HN 0.273 nan 8.270 nan 0.000 0.419 86 V N 3.693 123.491 119.914 -0.194 0.000 2.607 86 V HA 0.109 4.229 4.120 0.000 0.000 0.289 86 V C 0.920 176.956 176.094 -0.098 0.000 1.053 86 V CA -0.207 62.025 62.300 -0.112 0.000 0.996 86 V CB 1.493 33.237 31.823 -0.131 0.000 0.995 86 V HN 0.724 nan 8.190 nan 0.000 0.476 87 K N 1.895 122.249 120.400 -0.077 0.000 3.010 87 K HA 0.285 4.605 4.320 0.000 0.000 0.211 87 K C -0.419 176.150 176.600 -0.053 0.000 1.146 87 K CA -0.038 56.213 56.287 -0.060 0.000 1.070 87 K CB 0.223 32.693 32.500 -0.049 0.000 0.908 87 K HN 0.731 nan 8.250 nan 0.000 0.463 88 D N -0.100 120.262 120.400 -0.063 0.000 2.460 88 D HA 0.093 4.733 4.640 0.000 0.000 0.263 88 D C -0.687 175.589 176.300 -0.040 0.000 1.209 88 D CA -0.087 53.885 54.000 -0.047 0.000 0.818 88 D CB 0.883 41.653 40.800 -0.050 0.000 1.239 88 D HN 0.130 nan 8.370 nan 0.000 0.530 89 L N 3.439 124.629 121.223 -0.056 0.000 2.276 89 L HA 0.361 4.701 4.340 0.000 0.000 0.286 89 L C -2.258 174.595 176.870 -0.028 0.000 1.024 89 L CA -1.612 53.211 54.840 -0.029 0.000 0.826 89 L CB 1.236 43.278 42.059 -0.029 0.000 1.211 89 L HN -0.236 nan 8.230 nan 0.000 0.422 90 P HA 0.189 nan 4.420 nan 0.000 0.268 90 P C 0.588 177.882 177.300 -0.010 0.000 1.485 90 P CA 0.192 63.285 63.100 -0.012 0.000 1.102 90 P CB 0.511 32.212 31.700 0.002 0.000 1.501 91 G N 1.713 110.497 108.800 -0.027 0.000 2.392 91 G HA2 -0.110 3.850 3.960 0.000 0.000 0.215 91 G HA3 -0.110 3.850 3.960 0.000 0.000 0.215 91 G C -0.393 174.500 174.900 -0.012 0.000 1.097 91 G CA -0.546 44.542 45.100 -0.020 0.000 0.840 91 G HN 0.440 nan 8.290 nan 0.000 0.492 92 V N 0.334 120.221 119.914 -0.047 0.000 2.454 92 V HA 0.400 4.520 4.120 0.000 0.000 0.267 92 V C 0.524 176.512 176.094 -0.177 0.000 0.993 92 V CA -0.765 61.513 62.300 -0.036 0.000 0.836 92 V CB 1.123 32.959 31.823 0.022 0.000 1.055 92 V HN 0.412 nan 8.190 nan 0.000 0.452 93 R N 1.911 122.222 120.500 -0.315 0.000 2.507 93 R HA 0.441 4.781 4.340 0.000 0.000 0.298 93 R C -0.909 174.663 176.300 -1.215 0.000 0.999 93 R CA -0.132 55.527 56.100 -0.735 0.000 1.082 93 R CB -0.083 29.702 30.300 -0.858 0.000 1.246 93 R HN 0.572 nan 8.270 nan 0.000 0.553 94 Y N -1.174 119.020 120.300 -0.176 0.000 2.399 94 Y HA 0.387 4.937 4.550 0.000 0.000 0.327 94 Y C -0.161 175.686 175.900 -0.088 0.000 1.111 94 Y CA -1.248 56.756 58.100 -0.161 0.000 1.047 94 Y CB 1.154 39.569 38.460 -0.076 0.000 1.259 94 Y HN 0.042 nan 8.280 nan 0.000 0.434 95 H N 0.294 119.473 119.070 0.181 0.000 2.496 95 H HA 0.662 5.218 4.556 -0.000 0.000 0.342 95 H C -0.208 175.187 175.328 0.112 0.000 1.170 95 H CA -0.819 55.329 56.048 0.166 0.000 1.274 95 H CB 1.457 31.301 29.762 0.137 0.000 1.538 95 H HN 0.654 nan 8.280 nan 0.000 0.542 96 T N -0.833 113.841 114.554 0.202 0.000 2.936 96 T HA 0.152 4.502 4.350 0.000 0.000 0.282 96 T C 1.520 176.265 174.700 0.075 0.000 1.003 96 T CA -0.735 61.427 62.100 0.104 0.000 1.005 96 T CB 1.287 70.189 68.868 0.057 0.000 1.097 96 T HN 0.474 nan 8.240 nan 0.000 0.532 97 V N -1.486 118.459 119.914 0.052 0.000 3.026 97 V HA -0.035 4.085 4.120 0.000 0.000 0.265 97 V C 1.868 177.985 176.094 0.038 0.000 1.121 97 V CA 1.092 63.416 62.300 0.039 0.000 1.142 97 V CB -1.612 30.231 31.823 0.032 0.000 0.730 97 V HN 0.933 nan 8.190 nan 0.000 0.503 98 R N 1.469 121.995 120.500 0.044 0.000 4.004 98 R HA -0.209 4.131 4.340 0.000 0.000 0.338 98 R C 0.788 177.127 176.300 0.065 0.000 1.238 98 R CA 1.220 57.356 56.100 0.060 0.000 1.029 98 R CB -1.823 28.534 30.300 0.096 0.000 1.451 98 R HN 1.157 nan 8.270 nan 0.000 0.566 99 G N -2.729 106.100 108.800 0.049 0.000 5.569 99 G HA2 0.571 4.531 3.960 0.000 0.000 0.192 99 G HA3 0.571 4.531 3.960 0.000 0.000 0.192 99 G C -0.748 174.173 174.900 0.034 0.000 0.708 99 G CA 0.191 45.318 45.100 0.044 0.000 0.628 99 G HN 0.561 nan 8.290 nan 0.000 0.345 100 A N -0.140 122.699 122.820 0.031 0.000 2.498 100 A HA 0.854 5.174 4.320 0.000 0.000 0.298 100 A C 1.201 178.799 177.584 0.025 0.000 1.075 100 A CA -0.111 51.942 52.037 0.026 0.000 0.714 100 A CB 0.867 19.881 19.000 0.024 0.000 1.299 100 A HN 0.936 nan 8.150 nan 0.000 0.407 101 L N -0.507 120.728 121.223 0.021 0.000 3.470 101 L HA -0.443 3.897 4.340 0.000 0.000 0.053 101 L C 1.408 178.292 176.870 0.023 0.000 4.368 101 L CA 2.352 57.204 54.840 0.021 0.000 0.630 101 L CB -1.444 40.627 42.059 0.020 0.000 3.505 101 L HN 0.861 nan 8.230 nan 0.000 0.689 102 D N -0.798 119.617 120.400 0.026 0.000 2.733 102 D HA 0.117 4.758 4.640 0.000 0.000 0.262 102 D C 0.749 177.068 176.300 0.032 0.000 1.497 102 D CA 0.593 54.611 54.000 0.029 0.000 1.101 102 D CB 0.080 40.899 40.800 0.032 0.000 1.014 102 D HN 0.609 nan 8.370 nan 0.000 0.319 103 C N 2.158 121.481 119.300 0.037 0.000 2.563 103 C HA 0.404 4.864 4.460 0.000 0.000 0.411 103 C C 1.071 176.088 174.990 0.045 0.000 1.386 103 C CA -1.385 57.662 59.018 0.047 0.000 1.703 103 C CB -0.791 26.981 27.740 0.053 0.000 2.596 103 C HN 0.418 nan 8.230 nan 0.000 0.605 104 S N 3.951 119.678 115.700 0.046 0.000 2.558 104 S HA 0.417 4.887 4.470 0.000 0.000 0.287 104 S C 0.659 175.287 174.600 0.047 0.000 1.321 104 S CA 0.206 58.429 58.200 0.038 0.000 1.048 104 S CB 0.052 63.267 63.200 0.027 0.000 0.844 104 S HN 1.839 nan 8.310 nan 0.000 0.512 105 G N 0.731 109.557 108.800 0.043 0.000 2.594 105 G HA2 0.393 4.353 3.960 0.000 0.000 0.243 105 G HA3 0.393 4.353 3.960 0.000 0.000 0.243 105 G C -0.280 174.646 174.900 0.044 0.000 1.229 105 G CA -0.842 44.292 45.100 0.056 0.000 0.843 105 G HN 0.963 nan 8.290 nan 0.000 0.578 106 V N 2.836 122.779 119.914 0.049 0.000 2.434 106 V HA 0.021 4.141 4.120 0.000 0.000 0.281 106 V C 1.068 177.154 176.094 -0.014 0.000 1.005 106 V CA -0.066 62.236 62.300 0.003 0.000 1.089 106 V CB 0.379 32.168 31.823 -0.056 0.000 0.978 106 V HN 0.624 nan 8.190 nan 0.000 0.474 107 K N 4.623 125.014 120.400 -0.016 0.000 2.382 107 K HA 0.045 4.365 4.320 0.000 0.000 0.275 107 K C 0.131 176.712 176.600 -0.031 0.000 1.009 107 K CA 0.229 56.505 56.287 -0.018 0.000 0.970 107 K CB 0.265 32.754 32.500 -0.019 0.000 0.934 107 K HN 0.866 nan 8.250 nan 0.000 0.479 108 D N 2.259 122.644 120.400 -0.026 0.000 2.865 108 D HA -0.125 4.515 4.640 0.000 0.000 0.231 108 D C -0.711 175.567 176.300 -0.037 0.000 1.069 108 D CA 0.567 54.549 54.000 -0.030 0.000 0.761 108 D CB -0.372 40.408 40.800 -0.035 0.000 1.081 108 D HN 0.600 nan 8.370 nan 0.000 0.440 109 R N -0.663 119.819 120.500 -0.030 0.000 2.739 109 R HA 0.511 4.851 4.340 0.000 0.000 0.271 109 R C 0.469 176.759 176.300 -0.016 0.000 1.010 109 R CA -0.670 55.409 56.100 -0.036 0.000 0.897 109 R CB 1.720 31.985 30.300 -0.058 0.000 1.236 109 R HN -0.166 nan 8.270 nan 0.000 0.466 110 K N 0.520 120.911 120.400 -0.014 0.000 2.644 110 K HA 0.149 4.469 4.320 0.000 0.000 0.231 110 K C 1.134 177.742 176.600 0.013 0.000 1.493 110 K CA -0.443 55.845 56.287 0.003 0.000 0.836 110 K CB -0.617 31.885 32.500 0.002 0.000 1.853 110 K HN 0.273 nan 8.250 nan 0.000 0.390 111 Q N 1.409 121.213 119.800 0.006 0.000 2.168 111 Q HA -0.245 4.095 4.340 0.000 0.000 0.369 111 Q C -0.126 175.909 176.000 0.058 0.000 1.020 111 Q CA 2.442 58.259 55.803 0.022 0.000 0.915 111 Q CB -0.957 27.786 28.738 0.009 0.000 0.948 111 Q HN 0.482 nan 8.270 nan 0.000 0.520 112 A N 0.234 123.115 122.820 0.102 0.000 2.527 112 A HA 0.317 4.637 4.320 0.000 0.000 0.313 112 A C 0.547 178.269 177.584 0.229 0.000 1.410 112 A CA 0.063 52.217 52.037 0.195 0.000 1.060 112 A CB 0.061 19.273 19.000 0.354 0.000 1.137 112 A HN 0.481 nan 8.150 nan 0.000 0.542 113 R N 1.011 121.589 120.500 0.131 0.000 2.102 113 R HA 0.002 4.342 4.340 0.000 0.000 0.208 113 R C 2.488 178.844 176.300 0.094 0.000 1.131 113 R CA 0.997 57.164 56.100 0.112 0.000 1.054 113 R CB -0.230 30.108 30.300 0.063 0.000 0.954 113 R HN 0.722 nan 8.270 nan 0.000 0.465 114 S N 1.275 117.011 115.700 0.061 0.000 2.393 114 S HA -0.227 4.243 4.470 0.000 0.000 0.235 114 S C 0.250 174.866 174.600 0.027 0.000 1.061 114 S CA 1.786 60.008 58.200 0.036 0.000 1.129 114 S CB -0.197 63.017 63.200 0.022 0.000 1.011 114 S HN 0.252 nan 8.310 nan 0.000 0.436 115 K N -1.397 119.006 120.400 0.005 0.000 2.110 115 K HA 0.565 4.885 4.320 0.000 0.000 0.263 115 K C -0.113 176.480 176.600 -0.012 0.000 0.975 115 K CA -0.452 55.795 56.287 -0.066 0.000 0.895 115 K CB 0.492 32.886 32.500 -0.176 0.000 1.060 115 K HN 0.396 nan 8.250 nan 0.000 0.448 116 Y N 0.214 120.519 120.300 0.010 0.000 4.109 116 Y HA -0.213 4.337 4.550 -0.000 0.000 0.347 116 Y C 0.689 176.593 175.900 0.008 0.000 1.210 116 Y CA 0.479 58.582 58.100 0.005 0.000 1.522 116 Y CB -1.125 37.337 38.460 0.003 0.000 0.750 116 Y HN 1.161 nan 8.280 nan 0.000 0.373 117 G N 1.157 110.044 108.800 0.146 0.000 2.587 117 G HA2 0.056 4.016 3.960 0.000 0.000 0.245 117 G HA3 0.056 4.016 3.960 0.000 0.000 0.245 117 G C -0.964 173.985 174.900 0.081 0.000 0.959 117 G CA 0.036 45.191 45.100 0.091 0.000 1.268 117 G HN 0.845 nan 8.290 nan 0.000 0.448 118 V N 2.730 122.685 119.914 0.068 0.000 2.851 118 V HA 0.532 4.652 4.120 0.000 0.000 0.307 118 V C 0.170 176.285 176.094 0.035 0.000 1.129 118 V CA -1.615 60.712 62.300 0.045 0.000 0.932 118 V CB 2.066 33.913 31.823 0.040 0.000 1.024 118 V HN 0.561 nan 8.190 nan 0.000 0.426 119 K N 2.020 122.435 120.400 0.025 0.000 2.168 119 K HA 0.323 4.643 4.320 0.000 0.000 0.258 119 K C 0.312 176.923 176.600 0.018 0.000 1.010 119 K CA -0.530 55.769 56.287 0.020 0.000 0.929 119 K CB 0.776 33.285 32.500 0.016 0.000 0.998 119 K HN 0.683 nan 8.250 nan 0.000 0.479 120 R N 3.862 124.372 120.500 0.016 0.000 2.402 120 R HA 0.029 4.369 4.340 0.000 0.000 0.331 120 R C -1.595 174.711 176.300 0.010 0.000 1.040 120 R CA -0.910 55.198 56.100 0.013 0.000 0.980 120 R CB 0.041 30.349 30.300 0.012 0.000 0.967 120 R HN 0.369 nan 8.270 nan 0.000 0.440 121 P HA -0.037 nan 4.420 nan 0.000 0.293 121 P C -1.193 176.110 177.300 0.005 0.000 1.285 121 P CA 0.015 63.118 63.100 0.006 0.000 0.775 121 P CB 0.328 32.031 31.700 0.004 0.000 1.351 122 K N -0.759 119.643 120.400 0.003 0.000 2.159 122 K HA 0.776 5.096 4.320 0.000 0.000 0.266 122 K C -0.329 176.272 176.600 0.002 0.000 0.975 122 K CA -0.588 55.701 56.287 0.003 0.000 0.865 122 K CB 1.395 33.897 32.500 0.002 0.000 1.087 122 K HN 0.653 nan 8.250 nan 0.000 0.446 123 A N 0.000 122.822 122.820 0.003 0.000 2.254 123 A HA 0.000 4.320 4.320 0.000 0.000 0.244 123 A CA 0.000 52.039 52.037 0.003 0.000 0.836 123 A CB 0.000 19.002 19.000 0.003 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486