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 3oto_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.299 177.300 -0.002 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 6 T N -0.350 114.203 114.554 -0.002 0.000 2.908 6 T HA 0.088 4.438 4.350 0.000 0.000 0.325 6 T C 1.452 176.151 174.700 -0.001 0.000 1.092 6 T CA -0.531 61.569 62.100 -0.001 0.000 1.125 6 T CB 0.702 69.569 68.868 -0.001 0.000 1.016 6 T HN 0.239 nan 8.240 nan 0.000 0.550 7 I N 1.735 122.304 120.570 -0.001 0.000 2.208 7 I HA -0.165 4.005 4.170 0.000 0.000 0.245 7 I C 2.532 178.648 176.117 -0.001 0.000 1.097 7 I CA 1.639 62.938 61.300 -0.001 0.000 1.363 7 I CB -1.605 36.394 38.000 -0.001 0.000 1.051 7 I HN 0.824 nan 8.210 nan 0.000 0.413 8 N N 0.876 119.575 118.700 -0.001 0.000 2.061 8 N HA -0.260 4.480 4.740 0.000 0.000 0.193 8 N C 1.859 177.368 175.510 -0.001 0.000 1.030 8 N CA 1.710 54.759 53.050 -0.001 0.000 0.856 8 N CB -0.026 38.460 38.487 -0.001 0.000 1.023 8 N HN 0.379 nan 8.380 nan 0.000 0.424 9 Q N -0.301 119.498 119.800 -0.001 0.000 2.124 9 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 9 Q C 2.136 178.135 176.000 -0.001 0.000 0.977 9 Q CA 1.029 56.831 55.803 -0.001 0.000 0.850 9 Q CB -0.125 28.613 28.738 -0.001 0.000 0.901 9 Q HN 0.455 nan 8.270 nan 0.000 0.429 10 L N -0.199 121.023 121.223 -0.002 0.000 2.131 10 L HA -0.193 4.147 4.340 0.000 0.000 0.210 10 L C 2.233 179.102 176.870 -0.002 0.000 1.092 10 L CA 0.693 55.532 54.840 -0.002 0.000 0.759 10 L CB -0.267 41.791 42.059 -0.002 0.000 0.903 10 L HN 0.124 nan 8.230 nan 0.000 0.435 11 V N -0.440 119.473 119.914 -0.001 0.000 2.255 11 V HA -0.217 3.903 4.120 0.000 0.000 0.243 11 V C 2.542 178.635 176.094 -0.001 0.000 1.038 11 V CA 1.487 63.786 62.300 -0.001 0.000 1.008 11 V CB -0.525 31.297 31.823 -0.001 0.000 0.645 11 V HN 0.406 nan 8.190 nan 0.000 0.449 12 R N 0.241 120.740 120.500 -0.001 0.000 2.154 12 R HA -0.215 4.125 4.340 0.000 0.000 0.248 12 R C 1.939 178.238 176.300 -0.001 0.000 1.155 12 R CA 1.663 57.762 56.100 -0.001 0.000 0.979 12 R CB -0.248 30.051 30.300 -0.001 0.000 0.869 12 R HN 0.521 nan 8.270 nan 0.000 0.452 13 K N -1.811 118.588 120.400 -0.001 0.000 2.548 13 K HA 0.152 4.472 4.320 0.000 0.000 0.209 13 K C 0.450 177.049 176.600 -0.001 0.000 1.420 13 K CA 0.440 56.726 56.287 -0.001 0.000 0.985 13 K CB 1.340 33.840 32.500 -0.001 0.000 1.249 13 K HN 0.236 nan 8.250 nan 0.000 0.557 14 G N 2.942 111.741 108.800 -0.002 0.000 2.967 14 G HA2 -0.252 3.708 3.960 0.000 0.000 0.684 14 G HA3 -0.252 3.708 3.960 0.000 0.000 0.684 14 G C -0.802 174.097 174.900 -0.002 0.000 1.596 14 G CA -0.566 44.532 45.100 -0.002 0.000 1.102 14 G HN 0.079 nan 8.290 nan 0.000 0.596 15 R N 0.919 121.418 120.500 -0.002 0.000 2.543 15 R HA 0.232 4.572 4.340 0.000 0.000 0.277 15 R C 0.973 177.271 176.300 -0.003 0.000 1.074 15 R CA 0.173 56.271 56.100 -0.003 0.000 1.076 15 R CB 0.684 30.983 30.300 -0.003 0.000 0.993 15 R HN 0.859 nan 8.270 nan 0.000 0.459 16 E N 2.410 122.608 120.200 -0.003 0.000 2.174 16 E HA 0.276 4.626 4.350 0.000 0.000 0.282 16 E C -0.716 175.882 176.600 -0.003 0.000 0.992 16 E CA -0.770 55.629 56.400 -0.003 0.000 0.803 16 E CB 1.352 31.051 29.700 -0.002 0.000 1.090 16 E HN 0.217 nan 8.360 nan 0.000 0.396 17 K N 1.551 121.949 120.400 -0.003 0.000 2.187 17 K HA 0.232 4.552 4.320 0.000 0.000 0.247 17 K C -0.355 176.242 176.600 -0.004 0.000 1.019 17 K CA -0.523 55.762 56.287 -0.004 0.000 0.893 17 K CB 0.905 33.403 32.500 -0.004 0.000 1.025 17 K HN 0.350 nan 8.250 nan 0.000 0.500 18 V N 1.935 121.846 119.914 -0.005 0.000 2.547 18 V HA 0.293 4.413 4.120 0.000 0.000 0.299 18 V C -0.216 175.875 176.094 -0.005 0.000 1.040 18 V CA -0.985 61.312 62.300 -0.005 0.000 0.913 18 V CB 1.502 33.321 31.823 -0.007 0.000 0.992 18 V HN 0.603 nan 8.190 nan 0.000 0.449 19 R N 3.738 124.235 120.500 -0.005 0.000 2.438 19 R HA 0.315 4.655 4.340 0.000 0.000 0.287 19 R C 0.288 176.584 176.300 -0.006 0.000 1.077 19 R CA -0.307 55.791 56.100 -0.004 0.000 1.034 19 R CB 0.362 30.661 30.300 -0.002 0.000 0.993 19 R HN 0.665 nan 8.270 nan 0.000 0.459 20 K N 2.436 122.832 120.400 -0.007 0.000 2.360 20 K HA 0.237 4.557 4.320 0.000 0.000 0.235 20 K C -0.815 175.779 176.600 -0.010 0.000 1.077 20 K CA -0.717 55.564 56.287 -0.010 0.000 1.035 20 K CB 0.673 33.166 32.500 -0.012 0.000 1.623 20 K HN 0.190 nan 8.250 nan 0.000 0.462 21 K N 1.366 121.761 120.400 -0.010 0.000 2.402 21 K HA -0.022 4.298 4.320 0.000 0.000 0.279 21 K C 0.132 176.724 176.600 -0.014 0.000 1.082 21 K CA 0.265 56.547 56.287 -0.008 0.000 1.080 21 K CB 0.276 32.770 32.500 -0.009 0.000 0.899 21 K HN 0.580 nan 8.250 nan 0.000 0.469 22 S N 3.137 118.833 115.700 -0.007 0.000 2.531 22 S HA 0.056 4.526 4.470 0.000 0.000 0.279 22 S C 0.427 175.014 174.600 -0.022 0.000 1.305 22 S CA -0.638 57.554 58.200 -0.013 0.000 1.058 22 S CB 0.322 63.522 63.200 0.001 0.000 0.899 22 S HN 0.589 nan 8.310 nan 0.000 0.493 23 K N 2.967 123.337 120.400 -0.049 0.000 2.577 23 K HA 0.324 4.644 4.320 0.000 0.000 0.210 23 K C -0.714 175.815 176.600 -0.119 0.000 1.048 23 K CA -0.386 55.853 56.287 -0.080 0.000 1.188 23 K CB 0.106 32.547 32.500 -0.099 0.000 0.910 23 K HN 0.333 nan 8.250 nan 0.000 0.483 24 V N 2.229 122.110 119.914 -0.055 0.000 2.675 24 V HA 0.168 4.288 4.120 0.000 0.000 0.266 24 V C -2.719 173.450 176.094 0.126 0.000 0.974 24 V CA -1.110 61.188 62.300 -0.003 0.000 0.890 24 V CB 1.671 33.480 31.823 -0.023 0.000 1.055 24 V HN 0.138 nan 8.190 nan 0.000 0.477 25 P HA 0.295 nan 4.420 nan 0.000 0.218 25 P C 0.950 178.400 177.300 0.249 0.000 1.793 25 P CA -0.030 63.202 63.100 0.220 0.000 0.941 25 P CB 0.631 32.469 31.700 0.229 0.000 1.919 26 A N 1.269 124.241 122.820 0.254 0.000 2.264 26 A HA 0.043 4.363 4.320 0.000 0.000 0.207 26 A C 0.856 178.531 177.584 0.151 0.000 1.196 26 A CA 0.022 52.143 52.037 0.139 0.000 0.778 26 A CB -1.286 17.803 19.000 0.148 0.000 0.779 26 A HN 0.487 nan 8.150 nan 0.000 0.483 27 L N -2.663 118.682 121.223 0.202 0.000 0.673 27 L HA -0.341 3.999 4.340 0.000 0.000 0.358 27 L C 0.802 177.717 176.870 0.074 0.000 1.020 27 L CA 1.133 56.060 54.840 0.145 0.000 1.220 27 L CB -0.359 41.770 42.059 0.117 0.000 0.024 27 L HN 0.585 nan 8.230 nan 0.000 0.124 28 K N 1.510 121.936 120.400 0.043 0.000 2.985 28 K HA -0.282 4.038 4.320 0.000 0.000 0.277 28 K C 1.060 177.673 176.600 0.021 0.000 1.075 28 K CA 1.372 57.674 56.287 0.025 0.000 0.822 28 K CB -1.783 30.730 32.500 0.021 0.000 1.211 28 K HN 1.453 nan 8.250 nan 0.000 0.458 29 G N -0.062 108.756 108.800 0.030 0.000 2.291 29 G HA2 -0.366 3.594 3.960 0.000 0.000 0.287 29 G HA3 -0.366 3.594 3.960 0.000 0.000 0.287 29 G C 0.348 175.237 174.900 -0.017 0.000 0.998 29 G CA 0.891 45.997 45.100 0.011 0.000 0.728 29 G HN 0.870 nan 8.290 nan 0.000 0.519 30 A N 0.639 123.457 122.820 -0.003 0.000 2.587 30 A HA 0.445 4.765 4.320 0.000 0.000 0.235 30 A C 0.415 177.943 177.584 -0.093 0.000 1.044 30 A CA 0.202 52.228 52.037 -0.019 0.000 0.754 30 A CB 0.416 19.433 19.000 0.027 0.000 0.968 30 A HN 0.258 nan 8.150 nan 0.000 0.509 31 P HA -0.058 nan 4.420 nan 0.000 0.221 31 P C -0.223 176.505 177.300 -0.954 0.000 1.145 31 P CA 1.332 64.084 63.100 -0.581 0.000 0.795 31 P CB -0.065 31.241 31.700 -0.656 0.000 0.775 32 F N -1.873 118.095 119.950 0.030 0.000 2.608 32 F HA 0.575 5.102 4.527 0.000 0.000 0.309 32 F C 0.349 176.169 175.800 0.033 0.000 1.103 32 F CA -1.192 56.825 58.000 0.029 0.000 0.954 32 F CB 1.376 40.379 39.000 0.005 0.000 1.267 32 F HN -0.446 nan 8.300 nan 0.000 0.444 33 R N 1.483 122.106 120.500 0.205 0.000 2.637 33 R HA 0.502 4.842 4.340 0.000 0.000 0.291 33 R C -0.950 175.430 176.300 0.133 0.000 0.963 33 R CA -0.867 55.311 56.100 0.129 0.000 0.901 33 R CB 1.537 31.871 30.300 0.057 0.000 1.160 33 R HN 0.643 nan 8.270 nan 0.000 0.457 34 R N 1.745 122.331 120.500 0.142 0.000 2.312 34 R HA 0.665 5.005 4.340 0.000 0.000 0.311 34 R C -0.794 175.576 176.300 0.118 0.000 1.004 34 R CA -0.214 55.996 56.100 0.183 0.000 0.902 34 R CB 1.200 31.646 30.300 0.243 0.000 1.073 34 R HN 0.842 nan 8.270 nan 0.000 0.457 35 G N 1.315 110.186 108.800 0.119 0.000 2.684 35 G HA2 0.484 4.444 3.960 0.000 0.000 0.290 35 G HA3 0.484 4.444 3.960 0.000 0.000 0.290 35 G C -1.652 173.291 174.900 0.071 0.000 1.425 35 G CA -0.481 44.661 45.100 0.071 0.000 0.822 35 G HN 0.377 nan 8.290 nan 0.000 0.482 36 V N -0.375 119.567 119.914 0.047 0.000 2.487 36 V HA 0.320 4.440 4.120 0.000 0.000 0.298 36 V C 0.192 176.295 176.094 0.014 0.000 1.028 36 V CA -1.047 61.280 62.300 0.044 0.000 0.860 36 V CB 1.062 32.917 31.823 0.053 0.000 0.991 36 V HN 0.948 nan 8.190 nan 0.000 0.427 37 C N 3.598 122.902 119.300 0.008 0.000 2.638 37 C HA 0.148 4.608 4.460 0.000 0.000 0.410 37 C C 2.098 177.027 174.990 -0.101 0.000 1.404 37 C CA 0.061 59.064 59.018 -0.026 0.000 1.651 37 C CB -0.884 26.851 27.740 -0.008 0.000 2.495 37 C HN 1.023 nan 8.230 nan 0.000 0.606 38 T N 1.995 116.499 114.554 -0.083 0.000 2.896 38 T HA 0.041 4.391 4.350 0.000 0.000 0.263 38 T C 0.818 175.450 174.700 -0.113 0.000 1.050 38 T CA 1.092 63.123 62.100 -0.115 0.000 1.140 38 T CB 0.119 68.952 68.868 -0.059 0.000 0.877 38 T HN 0.612 nan 8.240 nan 0.000 0.457 39 V N -0.234 119.641 119.914 -0.065 0.000 3.156 39 V HA 0.537 4.657 4.120 0.000 0.000 0.310 39 V C -0.731 175.349 176.094 -0.023 0.000 1.234 39 V CA -0.898 61.375 62.300 -0.044 0.000 1.065 39 V CB 2.522 34.330 31.823 -0.026 0.000 1.088 39 V HN -0.070 nan 8.190 nan 0.000 0.451 40 V N 1.009 120.919 119.914 -0.006 0.000 2.719 40 V HA 0.293 4.413 4.120 0.000 0.000 0.330 40 V C 0.636 176.736 176.094 0.010 0.000 1.224 40 V CA -0.466 61.842 62.300 0.013 0.000 1.314 40 V CB 0.214 32.072 31.823 0.060 0.000 1.416 40 V HN 0.750 nan 8.190 nan 0.000 0.651 41 R N 0.945 121.440 120.500 -0.009 0.000 3.372 41 R HA 0.353 4.693 4.340 0.000 0.000 0.245 41 R C -0.025 176.261 176.300 -0.023 0.000 1.061 41 R CA 0.495 56.589 56.100 -0.010 0.000 1.113 41 R CB 0.130 30.423 30.300 -0.010 0.000 0.921 41 R HN 0.420 nan 8.270 nan 0.000 0.485 42 T N 0.477 115.018 114.554 -0.022 0.000 3.548 42 T HA 0.277 4.627 4.350 0.000 0.000 0.329 42 T C -0.700 173.988 174.700 -0.020 0.000 0.960 42 T CA -0.557 61.522 62.100 -0.034 0.000 1.041 42 T CB 1.384 70.241 68.868 -0.019 0.000 1.065 42 T HN 0.207 nan 8.240 nan 0.000 0.459 43 V N 2.495 122.397 119.914 -0.020 0.000 3.093 43 V HA 0.814 4.934 4.120 0.000 0.000 0.320 43 V C 0.460 176.559 176.094 0.008 0.000 1.093 43 V CA -1.008 61.292 62.300 0.000 0.000 1.016 43 V CB 2.063 33.893 31.823 0.012 0.000 1.096 43 V HN 0.979 nan 8.190 nan 0.000 0.452 44 T N 0.537 115.099 114.554 0.014 0.000 2.829 44 T HA 0.602 4.952 4.350 0.000 0.000 0.280 44 T C -2.439 172.276 174.700 0.024 0.000 0.999 44 T CA -1.557 60.554 62.100 0.017 0.000 0.983 44 T CB 1.582 70.457 68.868 0.012 0.000 0.968 44 T HN 0.590 nan 8.240 nan 0.000 0.446 45 P HA 0.260 nan 4.420 nan 0.000 0.275 45 P C -0.461 176.851 177.300 0.021 0.000 1.270 45 P CA -0.662 62.457 63.100 0.031 0.000 0.791 45 P CB 0.782 32.502 31.700 0.033 0.000 1.089 46 K N -0.682 119.729 120.400 0.018 0.000 2.210 46 K HA 0.302 4.622 4.320 0.000 0.000 0.236 46 K C 1.085 177.691 176.600 0.010 0.000 1.016 46 K CA -1.001 55.293 56.287 0.012 0.000 0.913 46 K CB 1.217 33.723 32.500 0.009 0.000 1.141 46 K HN 0.265 nan 8.250 nan 0.000 0.462 47 K N 0.137 120.541 120.400 0.007 0.000 2.552 47 K HA -0.246 4.074 4.320 0.000 0.000 0.190 47 K C -1.022 175.582 176.600 0.007 0.000 0.671 47 K CA 2.655 58.945 56.287 0.006 0.000 0.868 47 K CB -1.366 31.136 32.500 0.003 0.000 0.308 47 K HN 0.711 nan 8.250 nan 0.000 1.037 48 P HA -0.010 nan 4.420 nan 0.000 0.251 48 P C -0.912 176.392 177.300 0.008 0.000 1.251 48 P CA 1.004 64.107 63.100 0.005 0.000 0.763 48 P CB -0.239 31.463 31.700 0.004 0.000 1.067 49 N N -0.808 117.898 118.700 0.010 0.000 2.225 49 N HA 0.364 5.104 4.740 0.000 0.000 0.298 49 N C -1.345 174.174 175.510 0.015 0.000 1.076 49 N CA -0.461 52.597 53.050 0.014 0.000 0.792 49 N CB 1.673 40.170 38.487 0.018 0.000 1.498 49 N HN -0.231 nan 8.380 nan 0.000 0.474 50 S N 1.082 116.791 115.700 0.015 0.000 2.594 50 S HA 0.881 5.351 4.470 0.000 0.000 0.296 50 S C -1.407 173.203 174.600 0.016 0.000 1.124 50 S CA -0.235 57.973 58.200 0.015 0.000 1.011 50 S CB 1.096 64.302 63.200 0.011 0.000 1.016 50 S HN 0.778 nan 8.310 nan 0.000 0.485 51 A N 3.488 126.318 122.820 0.018 0.000 2.452 51 A HA 0.537 4.857 4.320 0.000 0.000 0.294 51 A C -2.370 175.222 177.584 0.014 0.000 1.010 51 A CA -0.815 51.232 52.037 0.017 0.000 0.613 51 A CB 0.354 19.367 19.000 0.023 0.000 1.363 51 A HN 0.757 nan 8.150 nan 0.000 0.463 52 L N 0.939 122.166 121.223 0.008 0.000 2.298 52 L HA 0.661 5.001 4.340 0.000 0.000 0.284 52 L C 0.292 177.151 176.870 -0.018 0.000 1.013 52 L CA -0.337 54.501 54.840 -0.002 0.000 0.824 52 L CB 1.370 43.427 42.059 -0.003 0.000 1.221 52 L HN 0.642 nan 8.230 nan 0.000 0.418 53 R N 1.914 122.395 120.500 -0.031 0.000 2.664 53 R HA 0.489 4.829 4.340 0.000 0.000 0.286 53 R C -0.806 175.376 176.300 -0.197 0.000 0.967 53 R CA -1.272 54.775 56.100 -0.089 0.000 0.933 53 R CB 1.946 32.248 30.300 0.002 0.000 1.146 53 R HN 0.256 nan 8.270 nan 0.000 0.468 54 K N 1.891 122.058 120.400 -0.389 0.000 2.183 54 K HA 0.170 4.490 4.320 0.000 0.000 0.272 54 K C 0.084 176.371 176.600 -0.521 0.000 1.113 54 K CA -0.105 55.900 56.287 -0.470 0.000 0.949 54 K CB 0.432 32.527 32.500 -0.674 0.000 1.365 54 K HN 0.286 nan 8.250 nan 0.000 0.420 55 V N 0.566 120.313 119.914 -0.279 0.000 4.129 55 V HA 0.774 4.894 4.120 0.000 0.000 0.269 55 V C -0.070 175.954 176.094 -0.116 0.000 1.086 55 V CA -0.733 61.470 62.300 -0.163 0.000 0.790 55 V CB 0.889 32.680 31.823 -0.053 0.000 1.195 55 V HN 0.654 nan 8.190 nan 0.000 0.397 56 A N 0.090 122.888 122.820 -0.037 0.000 1.652 56 A HA 0.320 4.640 4.320 0.000 0.000 0.247 56 A C -0.749 176.839 177.584 0.007 0.000 0.963 56 A CA -0.766 51.261 52.037 -0.017 0.000 0.787 56 A CB 0.174 19.164 19.000 -0.016 0.000 0.749 56 A HN 0.409 nan 8.150 nan 0.000 0.327 57 K N 0.824 121.223 120.400 -0.001 0.000 2.355 57 K HA 0.533 4.853 4.320 0.000 0.000 0.270 57 K C -0.142 176.454 176.600 -0.006 0.000 1.003 57 K CA 0.147 56.434 56.287 0.000 0.000 0.957 57 K CB 1.185 33.681 32.500 -0.008 0.000 0.939 57 K HN 0.879 nan 8.250 nan 0.000 0.482 58 V N 2.584 122.494 119.914 -0.006 0.000 2.777 58 V HA 0.347 4.467 4.120 0.000 0.000 0.306 58 V C -0.084 176.006 176.094 -0.007 0.000 1.112 58 V CA -1.026 61.269 62.300 -0.008 0.000 0.917 58 V CB 1.973 33.794 31.823 -0.004 0.000 1.018 58 V HN 0.651 nan 8.190 nan 0.000 0.426 59 R N 2.898 123.401 120.500 0.003 0.000 2.390 59 R HA 0.581 4.921 4.340 0.000 0.000 0.291 59 R C -1.101 175.213 176.300 0.023 0.000 1.070 59 R CA -0.490 55.621 56.100 0.018 0.000 1.014 59 R CB 0.737 31.050 30.300 0.021 0.000 1.007 59 R HN 0.432 nan 8.270 nan 0.000 0.466 60 L N 1.585 122.828 121.223 0.033 0.000 2.313 60 L HA 0.256 4.596 4.340 0.000 0.000 0.268 60 L C 1.810 178.706 176.870 0.043 0.000 1.010 60 L CA -0.085 54.776 54.840 0.037 0.000 0.814 60 L CB 1.600 43.680 42.059 0.035 0.000 1.304 60 L HN 0.792 nan 8.230 nan 0.000 0.441 61 T N -3.237 111.343 114.554 0.044 0.000 2.977 61 T HA -0.110 4.240 4.350 0.000 0.000 0.271 61 T C 1.130 175.844 174.700 0.023 0.000 1.105 61 T CA 1.214 63.336 62.100 0.035 0.000 1.116 61 T CB -0.309 68.585 68.868 0.044 0.000 0.878 61 T HN 0.570 nan 8.240 nan 0.000 0.509 62 S N 0.108 115.827 115.700 0.031 0.000 2.679 62 S HA 0.523 4.993 4.470 0.000 0.000 0.233 62 S C 1.928 176.507 174.600 -0.034 0.000 0.951 62 S CA -0.005 58.193 58.200 -0.004 0.000 0.973 62 S CB -0.559 62.654 63.200 0.021 0.000 0.778 62 S HN 0.930 nan 8.310 nan 0.000 0.477 63 G N 0.977 109.781 108.800 0.006 0.000 2.451 63 G HA2 -0.388 3.572 3.960 0.000 0.000 0.253 63 G HA3 -0.388 3.572 3.960 0.000 0.000 0.253 63 G C 0.134 175.084 174.900 0.084 0.000 1.033 63 G CA 0.469 45.576 45.100 0.011 0.000 0.633 63 G HN 0.664 nan 8.290 nan 0.000 0.537 64 Y N 1.828 122.120 120.300 -0.014 0.000 2.702 64 Y HA 0.300 4.850 4.550 0.000 0.000 0.336 64 Y C 0.806 176.687 175.900 -0.032 0.000 1.235 64 Y CA 0.268 58.356 58.100 -0.020 0.000 1.492 64 Y CB 0.353 38.794 38.460 -0.031 0.000 1.308 64 Y HN 0.267 nan 8.280 nan 0.000 0.589 65 E N 3.755 124.038 120.200 0.137 0.000 2.279 65 E HA 0.335 4.685 4.350 0.000 0.000 0.252 65 E C -1.171 175.410 176.600 -0.030 0.000 0.894 65 E CA -0.517 55.901 56.400 0.031 0.000 0.785 65 E CB 1.443 31.168 29.700 0.042 0.000 1.237 65 E HN 0.407 nan 8.360 nan 0.000 0.418 66 V N -0.326 119.544 119.914 -0.074 0.000 3.181 66 V HA 0.671 4.791 4.120 0.000 0.000 0.314 66 V C 0.014 176.107 176.094 -0.002 0.000 1.173 66 V CA -0.886 61.381 62.300 -0.054 0.000 1.052 66 V CB 1.854 33.612 31.823 -0.108 0.000 1.123 66 V HN 0.497 nan 8.190 nan 0.000 0.454 67 T N 0.399 114.994 114.554 0.068 0.000 2.770 67 T HA 0.788 5.138 4.350 0.000 0.000 0.283 67 T C -0.093 174.701 174.700 0.157 0.000 0.988 67 T CA 0.365 62.515 62.100 0.084 0.000 0.957 67 T CB 0.543 69.453 68.868 0.071 0.000 0.930 67 T HN 1.463 nan 8.240 nan 0.000 0.443 68 A N 4.374 127.276 122.820 0.136 0.000 2.717 68 A HA 0.819 5.139 4.320 0.000 0.000 0.262 68 A C -1.085 176.641 177.584 0.236 0.000 1.483 68 A CA -0.767 51.395 52.037 0.209 0.000 0.889 68 A CB 0.484 19.576 19.000 0.153 0.000 1.604 68 A HN 0.962 nan 8.150 nan 0.000 0.523 69 Y N -1.595 118.769 120.300 0.108 0.000 2.544 69 Y HA 0.615 5.165 4.550 0.000 0.000 0.342 69 Y C -1.366 174.506 175.900 -0.046 0.000 1.062 69 Y CA -0.816 57.302 58.100 0.030 0.000 1.023 69 Y CB 1.617 40.120 38.460 0.072 0.000 1.308 69 Y HN 0.481 nan 8.280 nan 0.000 0.457 70 I N 8.184 128.441 120.570 -0.523 0.000 2.405 70 I HA 0.353 4.523 4.170 0.000 0.000 0.280 70 I C -2.347 173.627 176.117 -0.238 0.000 1.027 70 I CA -1.994 59.130 61.300 -0.293 0.000 1.161 70 I CB 1.079 38.821 38.000 -0.431 0.000 1.300 70 I HN 0.364 nan 8.210 nan 0.000 0.463 71 P HA 0.395 nan 4.420 nan 0.000 0.275 71 P C 0.359 177.754 177.300 0.159 0.000 1.266 71 P CA 0.408 63.714 63.100 0.343 0.000 0.793 71 P CB 1.102 33.000 31.700 0.330 0.000 1.074 72 G N 0.182 109.009 108.800 0.045 0.000 2.627 72 G HA2 -0.149 3.811 3.960 0.000 0.000 0.214 72 G HA3 -0.149 3.811 3.960 0.000 0.000 0.214 72 G C 0.256 175.086 174.900 -0.118 0.000 1.331 72 G CA -0.200 44.772 45.100 -0.214 0.000 0.891 72 G HN 0.456 nan 8.290 nan 0.000 0.539 73 E N 0.236 120.367 120.200 -0.115 0.000 2.081 73 E HA 0.314 4.664 4.350 0.000 0.000 0.213 73 E C 1.965 178.576 176.600 0.018 0.000 0.921 73 E CA 0.705 57.075 56.400 -0.051 0.000 0.936 73 E CB -1.060 28.604 29.700 -0.061 0.000 0.981 73 E HN 1.012 nan 8.360 nan 0.000 0.502 74 G N 0.779 109.591 108.800 0.021 0.000 2.683 74 G HA2 0.199 4.159 3.960 0.000 0.000 0.260 74 G HA3 0.199 4.159 3.960 0.000 0.000 0.260 74 G C -0.302 174.685 174.900 0.145 0.000 1.238 74 G CA 0.132 45.263 45.100 0.051 0.000 0.934 74 G HN 0.508 nan 8.290 nan 0.000 0.534 75 H N -0.960 118.094 119.070 -0.027 0.000 3.184 75 H HA 0.079 4.635 4.556 0.000 0.000 0.317 75 H C -0.611 174.711 175.328 -0.011 0.000 1.065 75 H CA -0.789 55.248 56.048 -0.019 0.000 1.462 75 H CB 0.114 29.857 29.762 -0.031 0.000 2.037 75 H HN 0.475 nan 8.280 nan 0.000 0.431 76 N N 4.140 122.822 118.700 -0.030 0.000 2.466 76 N HA 0.044 4.784 4.740 0.000 0.000 0.211 76 N C -0.291 175.213 175.510 -0.010 0.000 1.256 76 N CA -0.225 52.791 53.050 -0.057 0.000 0.840 76 N CB 0.170 38.651 38.487 -0.010 0.000 1.079 76 N HN 0.517 nan 8.380 nan 0.000 0.466 77 L N 0.783 122.033 121.223 0.046 0.000 2.265 77 L HA 0.261 4.601 4.340 0.000 0.000 0.288 77 L C 0.345 177.261 176.870 0.075 0.000 1.058 77 L CA -0.309 54.605 54.840 0.123 0.000 0.809 77 L CB 0.899 43.097 42.059 0.233 0.000 1.179 77 L HN 0.115 nan 8.230 nan 0.000 0.429 78 Q N 1.429 121.263 119.800 0.055 0.000 2.418 78 Q HA 0.203 4.543 4.340 0.000 0.000 0.276 78 Q C -0.010 176.017 176.000 0.045 0.000 1.081 78 Q CA -0.828 55.000 55.803 0.042 0.000 0.864 78 Q CB 1.771 30.530 28.738 0.035 0.000 1.384 78 Q HN 0.411 nan 8.270 nan 0.000 0.467 79 E N 0.798 121.018 120.200 0.034 0.000 2.352 79 E HA -0.131 4.219 4.350 0.000 0.000 0.197 79 E C -0.518 176.019 176.600 -0.104 0.000 1.224 79 E CA 0.621 57.004 56.400 -0.029 0.000 1.118 79 E CB 0.024 29.710 29.700 -0.022 0.000 1.198 79 E HN 0.491 nan 8.360 nan 0.000 0.454 80 H N -1.256 117.826 119.070 0.019 0.000 3.659 80 H HA 0.102 4.658 4.556 0.000 0.000 0.263 80 H C -0.706 174.632 175.328 0.017 0.000 1.190 80 H CA -0.199 55.858 56.048 0.015 0.000 1.055 80 H CB 0.025 29.792 29.762 0.008 0.000 3.145 80 H HN -0.053 nan 8.280 nan 0.000 0.713 81 S N 1.086 116.850 115.700 0.107 0.000 2.586 81 S HA 0.349 4.819 4.470 0.000 0.000 0.274 81 S C 0.745 175.396 174.600 0.084 0.000 1.281 81 S CA -0.675 57.579 58.200 0.091 0.000 1.035 81 S CB 2.236 65.487 63.200 0.085 0.000 0.962 81 S HN 0.179 nan 8.310 nan 0.000 0.512 82 V N 1.828 121.788 119.914 0.076 0.000 2.432 82 V HA 0.631 4.751 4.120 0.000 0.000 0.271 82 V C 0.213 176.430 176.094 0.204 0.000 1.046 82 V CA -0.764 61.586 62.300 0.082 0.000 0.945 82 V CB 0.004 31.801 31.823 -0.042 0.000 0.992 82 V HN 0.687 nan 8.190 nan 0.000 0.471 83 V N 2.698 122.749 119.914 0.229 0.000 3.046 83 V HA 0.811 4.931 4.120 0.000 0.000 0.316 83 V C -0.701 175.542 176.094 0.248 0.000 1.104 83 V CA -1.136 61.306 62.300 0.237 0.000 1.006 83 V CB 2.023 33.920 31.823 0.123 0.000 1.058 83 V HN 0.736 nan 8.190 nan 0.000 0.440 84 L N 3.208 124.456 121.223 0.041 0.000 2.305 84 L HA 0.670 5.010 4.340 0.000 0.000 0.284 84 L C -0.485 176.404 176.870 0.031 0.000 1.013 84 L CA -0.476 54.342 54.840 -0.038 0.000 0.819 84 L CB 1.106 42.945 42.059 -0.367 0.000 1.227 84 L HN 0.873 nan 8.230 nan 0.000 0.417 85 I N 5.287 125.924 120.570 0.112 0.000 2.441 85 I HA 0.617 4.787 4.170 0.000 0.000 0.295 85 I C -0.603 175.678 176.117 0.273 0.000 0.994 85 I CA -0.637 60.760 61.300 0.162 0.000 1.144 85 I CB 1.246 39.301 38.000 0.093 0.000 1.314 85 I HN 0.885 nan 8.210 nan 0.000 0.445 86 R N 5.081 125.778 120.500 0.330 0.000 2.943 86 R HA 0.767 5.107 4.340 0.000 0.000 0.246 86 R C -0.193 176.249 176.300 0.237 0.000 1.201 86 R CA -0.804 55.499 56.100 0.337 0.000 1.056 86 R CB 0.677 31.243 30.300 0.443 0.000 1.243 86 R HN 0.645 nan 8.270 nan 0.000 0.498 87 G N -1.429 107.423 108.800 0.087 0.000 2.503 87 G HA2 0.453 4.413 3.960 0.000 0.000 0.257 87 G HA3 0.453 4.413 3.960 0.000 0.000 0.257 87 G C -0.144 174.649 174.900 -0.177 0.000 1.214 87 G CA -0.351 44.737 45.100 -0.019 0.000 0.839 87 G HN 0.932 nan 8.290 nan 0.000 0.559 88 G N 1.076 109.678 108.800 -0.330 0.000 2.246 88 G HA2 0.064 4.024 3.960 0.000 0.000 0.196 88 G HA3 0.064 4.024 3.960 0.000 0.000 0.196 88 G C -0.016 174.545 174.900 -0.566 0.000 2.264 88 G CA -0.927 43.856 45.100 -0.528 0.000 1.089 88 G HN 0.768 nan 8.290 nan 0.000 0.599 89 R N -0.514 119.761 120.500 -0.375 0.000 2.905 89 R HA 0.448 4.788 4.340 0.000 0.000 0.273 89 R C 0.052 176.236 176.300 -0.194 0.000 1.033 89 R CA -0.066 55.879 56.100 -0.259 0.000 1.182 89 R CB 0.733 30.908 30.300 -0.209 0.000 1.097 89 R HN 0.232 nan 8.270 nan 0.000 0.504 90 V N 1.550 121.410 119.914 -0.090 0.000 2.531 90 V HA 0.074 4.194 4.120 0.000 0.000 0.301 90 V C 0.781 176.854 176.094 -0.034 0.000 1.034 90 V CA -0.624 61.644 62.300 -0.054 0.000 0.865 90 V CB 1.697 33.505 31.823 -0.025 0.000 0.995 90 V HN 0.715 nan 8.190 nan 0.000 0.424 91 K N 2.968 123.346 120.400 -0.036 0.000 2.026 91 K HA -0.136 4.184 4.320 0.000 0.000 0.208 91 K C 1.442 178.038 176.600 -0.005 0.000 1.048 91 K CA 1.955 58.227 56.287 -0.025 0.000 0.929 91 K CB -0.097 32.389 32.500 -0.025 0.000 0.713 91 K HN 0.723 nan 8.250 nan 0.000 0.439 92 D N 0.474 120.879 120.400 0.008 0.000 2.087 92 D HA -0.112 4.528 4.640 0.000 0.000 0.192 92 D C 0.344 176.663 176.300 0.031 0.000 0.993 92 D CA 1.422 55.436 54.000 0.024 0.000 0.828 92 D CB -0.109 40.716 40.800 0.041 0.000 0.968 92 D HN 0.327 nan 8.370 nan 0.000 0.448 93 L N 0.687 121.939 121.223 0.048 0.000 2.272 93 L HA 0.466 4.806 4.340 0.000 0.000 0.284 93 L C -2.481 174.412 176.870 0.038 0.000 1.045 93 L CA -1.997 52.875 54.840 0.053 0.000 0.842 93 L CB 1.101 43.212 42.059 0.087 0.000 1.224 93 L HN -0.240 nan 8.230 nan 0.000 0.430 94 P HA 0.162 nan 4.420 nan 0.000 0.268 94 P C 0.867 178.175 177.300 0.014 0.000 1.204 94 P CA 0.887 63.992 63.100 0.008 0.000 0.768 94 P CB 1.627 33.330 31.700 0.004 0.000 0.842 95 G N 1.750 110.553 108.800 0.004 0.000 2.475 95 G HA2 -0.230 3.730 3.960 0.000 0.000 0.209 95 G HA3 -0.230 3.730 3.960 0.000 0.000 0.209 95 G C -0.042 174.875 174.900 0.028 0.000 1.127 95 G CA -0.137 44.970 45.100 0.012 0.000 0.681 95 G HN 0.567 nan 8.290 nan 0.000 0.517 96 V N 2.474 122.420 119.914 0.053 0.000 2.493 96 V HA 0.296 4.416 4.120 0.000 0.000 0.292 96 V C 1.538 177.645 176.094 0.022 0.000 1.016 96 V CA 1.433 63.791 62.300 0.096 0.000 1.097 96 V CB 1.025 32.941 31.823 0.155 0.000 0.947 96 V HN 0.515 nan 8.190 nan 0.000 0.479 97 R N 3.183 123.680 120.500 -0.005 0.000 2.419 97 R HA 0.247 4.587 4.340 0.000 0.000 0.235 97 R C -0.902 175.029 176.300 -0.615 0.000 0.899 97 R CA 0.119 55.985 56.100 -0.390 0.000 1.048 97 R CB 0.788 30.685 30.300 -0.671 0.000 1.182 97 R HN 0.675 nan 8.270 nan 0.000 0.544 98 Y N -0.985 119.330 120.300 0.025 0.000 2.524 98 Y HA 0.409 4.959 4.550 0.000 0.000 0.347 98 Y C 0.182 176.203 175.900 0.202 0.000 1.005 98 Y CA -1.477 56.647 58.100 0.040 0.000 1.025 98 Y CB 0.768 39.256 38.460 0.047 0.000 1.275 98 Y HN -0.138 nan 8.280 nan 0.000 0.460 99 H N 1.293 120.485 119.070 0.204 0.000 2.500 99 H HA 0.556 5.112 4.556 0.000 0.000 0.351 99 H C -0.436 175.005 175.328 0.189 0.000 1.281 99 H CA -1.035 55.122 56.048 0.182 0.000 1.368 99 H CB 1.010 30.829 29.762 0.096 0.000 1.616 99 H HN 0.559 nan 8.280 nan 0.000 0.591 100 I N 0.943 121.681 120.570 0.280 0.000 2.493 100 I HA 0.119 4.289 4.170 0.000 0.000 0.298 100 I C -0.282 175.903 176.117 0.113 0.000 0.998 100 I CA -0.994 60.405 61.300 0.166 0.000 1.137 100 I CB 1.935 40.004 38.000 0.114 0.000 1.310 100 I HN 0.073 nan 8.210 nan 0.000 0.445 101 V N 6.867 126.808 119.914 0.044 0.000 2.356 101 V HA 0.238 4.358 4.120 0.000 0.000 0.258 101 V C 0.537 176.602 176.094 -0.047 0.000 1.065 101 V CA -0.506 61.769 62.300 -0.041 0.000 0.935 101 V CB -0.143 31.564 31.823 -0.192 0.000 1.061 101 V HN 0.632 nan 8.190 nan 0.000 0.484 102 R N 3.321 123.823 120.500 0.003 0.000 2.390 102 R HA 0.518 4.858 4.340 0.000 0.000 0.291 102 R C 1.291 177.592 176.300 0.002 0.000 1.070 102 R CA 0.542 56.663 56.100 0.035 0.000 1.014 102 R CB 0.944 31.315 30.300 0.119 0.000 1.007 102 R HN 1.000 nan 8.270 nan 0.000 0.466 103 G N 1.182 109.984 108.800 0.002 0.000 2.238 103 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 103 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 103 G C -0.182 174.692 174.900 -0.043 0.000 0.996 103 G CA -0.389 44.706 45.100 -0.009 0.000 0.632 103 G HN 0.459 nan 8.290 nan 0.000 0.503 104 V N 1.916 121.768 119.914 -0.103 0.000 2.435 104 V HA 0.711 4.831 4.120 0.000 0.000 0.290 104 V C 0.964 176.984 176.094 -0.123 0.000 1.030 104 V CA -0.165 62.006 62.300 -0.215 0.000 0.881 104 V CB 0.415 31.958 31.823 -0.467 0.000 0.983 104 V HN 0.540 nan 8.190 nan 0.000 0.445 105 Y N 2.045 122.338 120.300 -0.012 0.000 2.909 105 Y HA -0.331 4.219 4.550 0.000 0.000 0.465 105 Y C 1.158 177.063 175.900 0.009 0.000 1.206 105 Y CA 0.292 58.392 58.100 -0.000 0.000 2.474 105 Y CB -0.707 37.755 38.460 0.003 0.000 1.242 105 Y HN 0.607 nan 8.280 nan 0.000 0.634 106 D N 0.799 121.334 120.400 0.226 0.000 2.358 106 D HA 0.170 4.810 4.640 0.000 0.000 0.241 106 D C 0.773 177.134 176.300 0.102 0.000 1.094 106 D CA 1.080 55.153 54.000 0.123 0.000 0.907 106 D CB -0.299 40.559 40.800 0.097 0.000 0.893 106 D HN 0.508 nan 8.370 nan 0.000 0.528 107 A N 0.378 123.259 122.820 0.102 0.000 2.708 107 A HA 0.532 4.852 4.320 0.000 0.000 0.293 107 A C 0.961 178.582 177.584 0.063 0.000 1.303 107 A CA -0.259 51.826 52.037 0.080 0.000 0.949 107 A CB -0.274 18.767 19.000 0.068 0.000 1.121 107 A HN 0.136 nan 8.150 nan 0.000 0.542 108 A N 0.029 122.884 122.820 0.057 0.000 2.617 108 A HA 0.284 4.604 4.320 0.000 0.000 0.232 108 A C 1.223 178.836 177.584 0.048 0.000 1.027 108 A CA 0.771 52.835 52.037 0.045 0.000 0.806 108 A CB -0.469 18.553 19.000 0.037 0.000 0.908 108 A HN 1.525 nan 8.150 nan 0.000 0.484 109 G N 0.108 108.935 108.800 0.044 0.000 2.785 109 G HA2 0.388 4.348 3.960 0.000 0.000 0.256 109 G HA3 0.388 4.348 3.960 0.000 0.000 0.256 109 G C 0.124 175.058 174.900 0.057 0.000 1.248 109 G CA 0.060 45.197 45.100 0.061 0.000 0.914 109 G HN 1.339 nan 8.290 nan 0.000 0.580 110 V N 0.580 120.534 119.914 0.066 0.000 2.465 110 V HA 0.275 4.395 4.120 0.000 0.000 0.279 110 V C 0.284 176.382 176.094 0.005 0.000 1.045 110 V CA -0.725 61.587 62.300 0.020 0.000 0.938 110 V CB 1.296 33.095 31.823 -0.041 0.000 0.986 110 V HN 0.536 nan 8.190 nan 0.000 0.467 111 K N 1.883 122.279 120.400 -0.005 0.000 2.154 111 K HA 0.367 4.687 4.320 0.000 0.000 0.264 111 K C 0.187 176.778 176.600 -0.015 0.000 1.008 111 K CA -0.230 56.054 56.287 -0.005 0.000 0.937 111 K CB 0.034 32.530 32.500 -0.005 0.000 1.002 111 K HN 0.772 nan 8.250 nan 0.000 0.469 112 D N -0.284 120.111 120.400 -0.009 0.000 2.772 112 D HA -0.203 4.437 4.640 0.000 0.000 0.233 112 D C -0.776 175.515 176.300 -0.016 0.000 1.143 112 D CA 0.737 54.730 54.000 -0.011 0.000 0.700 112 D CB -0.443 40.349 40.800 -0.014 0.000 1.076 112 D HN 0.159 nan 8.370 nan 0.000 0.430 113 R N 0.555 121.049 120.500 -0.009 0.000 2.664 113 R HA 0.627 4.967 4.340 0.000 0.000 0.286 113 R C 0.348 176.655 176.300 0.013 0.000 0.967 113 R CA -0.539 55.556 56.100 -0.008 0.000 0.933 113 R CB 1.041 31.337 30.300 -0.007 0.000 1.146 113 R HN 0.022 nan 8.270 nan 0.000 0.468 114 K N 1.456 121.866 120.400 0.017 0.000 2.608 114 K HA 0.219 4.539 4.320 0.000 0.000 0.209 114 K C 0.299 176.918 176.600 0.031 0.000 1.369 114 K CA -0.320 55.980 56.287 0.022 0.000 1.029 114 K CB 0.751 33.259 32.500 0.013 0.000 1.139 114 K HN 0.300 nan 8.250 nan 0.000 0.623 115 K N 0.972 121.397 120.400 0.041 0.000 3.946 115 K HA 0.241 4.561 4.320 0.000 0.000 0.173 115 K C 0.639 177.284 176.600 0.076 0.000 1.146 115 K CA 0.194 56.511 56.287 0.050 0.000 1.694 115 K CB -0.405 32.123 32.500 0.046 0.000 2.333 115 K HN -0.241 nan 8.250 nan 0.000 0.498 116 S N 3.185 118.953 115.700 0.113 0.000 3.870 116 S HA 0.100 4.570 4.470 0.000 0.000 0.198 116 S C 1.205 175.914 174.600 0.181 0.000 1.336 116 S CA 0.057 58.337 58.200 0.133 0.000 1.049 116 S CB -0.407 62.895 63.200 0.170 0.000 1.412 116 S HN 0.212 nan 8.310 nan 0.000 0.448 117 R N 1.323 121.898 120.500 0.125 0.000 2.070 117 R HA -0.079 4.261 4.340 0.000 0.000 0.233 117 R C 2.380 178.736 176.300 0.093 0.000 1.137 117 R CA 1.483 57.664 56.100 0.134 0.000 0.945 117 R CB -0.646 29.701 30.300 0.078 0.000 0.845 117 R HN 0.381 nan 8.270 nan 0.000 0.430 118 S N 1.068 116.787 115.700 0.032 0.000 2.399 118 S HA -0.212 4.258 4.470 0.000 0.000 0.235 118 S C 1.602 176.156 174.600 -0.076 0.000 1.063 118 S CA 1.581 59.773 58.200 -0.013 0.000 1.070 118 S CB -0.194 62.996 63.200 -0.018 0.000 0.904 118 S HN 0.324 nan 8.310 nan 0.000 0.456 119 K N -0.609 119.694 120.400 -0.161 0.000 2.574 119 K HA -0.033 4.287 4.320 0.000 0.000 0.193 119 K C 0.200 176.363 176.600 -0.728 0.000 1.035 119 K CA 0.832 56.851 56.287 -0.447 0.000 0.982 119 K CB -0.004 32.142 32.500 -0.590 0.000 0.795 119 K HN 0.555 nan 8.250 nan 0.000 0.491 120 Y N -1.482 118.825 120.300 0.010 0.000 2.767 120 Y HA 0.175 4.725 4.550 0.000 0.000 0.254 120 Y C 1.057 176.956 175.900 -0.001 0.000 1.133 120 Y CA -0.213 57.892 58.100 0.008 0.000 1.225 120 Y CB 1.515 39.983 38.460 0.012 0.000 1.312 120 Y HN 0.103 nan 8.280 nan 0.000 0.560 121 G N 0.997 109.841 108.800 0.073 0.000 2.166 121 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 121 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 121 G C 0.064 174.993 174.900 0.049 0.000 0.986 121 G CA 0.736 45.858 45.100 0.036 0.000 0.683 121 G HN 0.256 nan 8.290 nan 0.000 0.527 122 T N 1.708 116.308 114.554 0.076 0.000 2.729 122 T HA 0.443 4.793 4.350 0.000 0.000 0.296 122 T C 0.741 175.465 174.700 0.040 0.000 0.928 122 T CA -0.193 61.942 62.100 0.059 0.000 1.045 122 T CB 1.334 70.245 68.868 0.072 0.000 0.902 122 T HN 0.383 nan 8.240 nan 0.000 0.500 123 K N 1.934 122.350 120.400 0.027 0.000 2.230 123 K HA 0.140 4.460 4.320 0.000 0.000 0.253 123 K C 0.552 177.164 176.600 0.020 0.000 1.008 123 K CA -0.606 55.693 56.287 0.019 0.000 0.910 123 K CB 0.414 32.922 32.500 0.014 0.000 0.994 123 K HN 0.297 nan 8.250 nan 0.000 0.495 124 K N 3.448 123.858 120.400 0.016 0.000 2.436 124 K HA 0.041 4.361 4.320 0.000 0.000 0.282 124 K C -2.253 174.354 176.600 0.013 0.000 1.044 124 K CA -1.125 55.171 56.287 0.015 0.000 1.028 124 K CB 0.257 32.764 32.500 0.012 0.000 0.919 124 K HN 0.208 nan 8.250 nan 0.000 0.474 125 P HA 0.108 nan 4.420 nan 0.000 0.282 125 P C -0.837 176.468 177.300 0.008 0.000 1.262 125 P CA -0.395 62.711 63.100 0.010 0.000 0.773 125 P CB 1.323 33.029 31.700 0.010 0.000 0.879 126 K N 2.668 123.072 120.400 0.007 0.000 2.057 126 K HA -0.064 4.256 4.320 0.000 0.000 0.197 126 K C -0.047 176.556 176.600 0.005 0.000 1.055 126 K CA 0.412 56.702 56.287 0.006 0.000 1.028 126 K CB -1.062 31.441 32.500 0.005 0.000 1.289 126 K HN 0.562 nan 8.250 nan 0.000 0.462 127 E N -0.628 119.575 120.200 0.005 0.000 2.497 127 E HA -0.171 4.179 4.350 0.000 0.000 0.223 127 E C -0.875 175.727 176.600 0.004 0.000 1.892 127 E CA 0.579 56.981 56.400 0.004 0.000 0.805 127 E CB -1.640 28.062 29.700 0.004 0.000 0.957 127 E HN 0.479 nan 8.360 nan 0.000 0.326 128 A N 0.000 122.822 122.820 0.004 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.039 52.037 0.004 0.000 0.836 128 A CB 0.000 19.003 19.000 0.004 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486