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 1r5d_1_B DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGNSPS SSSNYcNLMM CCRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKNGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 1.073 121.282 120.200 0.016 0.000 2.256 2 E HA 0.359 4.719 4.350 0.017 0.000 0.268 2 E C -0.824 175.790 176.600 0.023 0.000 0.877 2 E CA -0.457 55.953 56.400 0.018 0.000 0.757 2 E CB 1.433 31.144 29.700 0.018 0.000 1.183 2 E HN 0.609 nan 8.360 nan 0.000 0.418 3 S N 2.482 118.197 115.700 0.025 0.000 2.572 3 S HA 0.233 4.713 4.470 0.017 0.000 0.279 3 S C 1.198 175.824 174.600 0.044 0.000 1.341 3 S CA 0.078 58.296 58.200 0.029 0.000 1.043 3 S CB 1.583 64.798 63.200 0.025 0.000 0.887 3 S HN 0.643 nan 8.310 nan 0.000 0.516 4 A N 2.879 125.727 122.820 0.045 0.000 1.978 4 A HA 0.111 4.442 4.320 0.017 0.000 0.220 4 A C 2.372 180.015 177.584 0.099 0.000 1.170 4 A CA 1.729 53.806 52.037 0.067 0.000 0.636 4 A CB -1.557 17.473 19.000 0.050 0.000 0.810 4 A HN 1.337 nan 8.150 nan 0.000 0.448 5 A N -0.079 122.783 122.820 0.070 0.000 1.877 5 A HA 0.157 4.488 4.320 0.017 0.000 0.216 5 A C 2.523 180.186 177.584 0.131 0.000 1.186 5 A CA 2.107 54.193 52.037 0.081 0.000 0.620 5 A CB -1.067 17.954 19.000 0.035 0.000 0.822 5 A HN 1.076 nan 8.150 nan 0.000 0.443 6 A N -0.509 122.364 122.820 0.088 0.000 1.933 6 A HA -0.155 4.175 4.320 0.017 0.000 0.218 6 A C 2.144 179.779 177.584 0.085 0.000 1.175 6 A CA 1.905 53.987 52.037 0.075 0.000 0.628 6 A CB -0.444 18.580 19.000 0.041 0.000 0.814 6 A HN 0.523 nan 8.150 nan 0.000 0.444 7 K N -1.461 118.995 120.400 0.094 0.000 2.097 7 K HA -0.169 4.161 4.320 0.017 0.000 0.206 7 K C 1.793 178.461 176.600 0.113 0.000 1.049 7 K CA 1.626 57.961 56.287 0.080 0.000 0.933 7 K CB -0.309 32.241 32.500 0.084 0.000 0.717 7 K HN 0.461 nan 8.250 nan 0.000 0.442 8 F N 2.226 122.218 119.950 0.070 0.000 2.102 8 F HA -0.182 4.356 4.527 0.018 0.000 0.298 8 F C 1.918 177.784 175.800 0.110 0.000 1.105 8 F CA 1.729 59.813 58.000 0.140 0.000 1.239 8 F CB -0.007 39.050 39.000 0.095 0.000 0.991 8 F HN 0.114 nan 8.300 nan 0.000 0.474 9 E N -0.009 120.304 120.200 0.188 0.000 2.058 9 E HA -0.291 4.069 4.350 0.017 0.000 0.194 9 E C 2.315 178.881 176.600 -0.057 0.000 0.997 9 E CA 1.420 57.861 56.400 0.069 0.000 0.801 9 E CB -0.380 29.383 29.700 0.104 0.000 0.746 9 E HN 0.405 nan 8.360 nan 0.000 0.450 10 R N 1.018 121.488 120.500 -0.050 0.000 2.081 10 R HA -0.190 4.160 4.340 0.017 0.000 0.235 10 R C 2.079 178.273 176.300 -0.176 0.000 1.131 10 R CA 1.673 57.722 56.100 -0.086 0.000 0.960 10 R CB 0.042 30.309 30.300 -0.055 0.000 0.856 10 R HN 0.218 nan 8.270 nan 0.000 0.436 11 Q N -1.531 118.103 119.800 -0.276 0.000 2.250 11 Q HA -0.032 4.318 4.340 0.017 0.000 0.200 11 Q C 0.817 176.311 176.000 -0.843 0.000 0.941 11 Q CA 0.772 56.253 55.803 -0.537 0.000 0.872 11 Q CB 0.533 28.898 28.738 -0.623 0.000 0.965 11 Q HN 0.614 nan 8.270 nan 0.000 0.480 12 H N -1.858 116.960 119.070 -0.420 0.000 3.233 12 H HA 0.266 4.833 4.556 0.018 0.000 0.263 12 H C -0.081 175.051 175.328 -0.327 0.000 1.168 12 H CA -0.052 55.724 56.048 -0.453 0.000 1.159 12 H CB 0.973 30.272 29.762 -0.772 0.000 1.593 12 H HN 0.090 nan 8.280 nan 0.000 0.580 13 M N 1.341 120.842 119.600 -0.165 0.000 2.205 13 M HA 0.227 4.717 4.480 0.017 0.000 0.344 13 M C -0.552 175.725 176.300 -0.037 0.000 1.085 13 M CA -0.282 54.987 55.300 -0.051 0.000 1.001 13 M CB 1.829 34.440 32.600 0.017 0.000 1.626 13 M HN -0.029 nan 8.290 nan 0.000 0.442 14 D N 1.772 122.164 120.400 -0.014 0.000 2.846 14 D HA 0.285 4.935 4.640 0.017 0.000 0.279 14 D C -0.924 175.378 176.300 0.002 0.000 1.222 14 D CA 0.084 54.076 54.000 -0.012 0.000 0.769 14 D CB 0.822 41.608 40.800 -0.022 0.000 1.299 14 D HN 0.384 nan 8.370 nan 0.000 0.537 15 S N -0.684 115.022 115.700 0.010 0.000 2.632 15 S HA 0.576 5.056 4.470 0.017 0.000 0.267 15 S C 1.374 175.980 174.600 0.010 0.000 1.276 15 S CA 0.013 58.222 58.200 0.014 0.000 0.998 15 S CB 1.372 64.584 63.200 0.020 0.000 0.953 15 S HN 0.636 nan 8.310 nan 0.000 0.547 16 G N 1.189 109.995 108.800 0.010 0.000 2.203 16 G HA2 -0.239 3.732 3.960 0.017 0.000 0.263 16 G HA3 -0.239 3.732 3.960 0.017 0.000 0.263 16 G C -0.180 174.726 174.900 0.009 0.000 1.012 16 G CA 0.344 45.449 45.100 0.009 0.000 0.749 16 G HN 0.732 nan 8.290 nan 0.000 0.512 17 N N -0.588 118.117 118.700 0.008 0.000 2.493 17 N HA 0.493 5.244 4.740 0.017 0.000 0.279 17 N C -0.530 174.984 175.510 0.007 0.000 1.082 17 N CA 0.192 53.247 53.050 0.009 0.000 0.963 17 N CB 1.549 40.039 38.487 0.005 0.000 1.627 17 N HN 0.538 nan 8.380 nan 0.000 0.499 18 S N 2.817 118.522 115.700 0.008 0.000 2.451 18 S HA 0.555 5.035 4.470 0.017 0.000 0.301 18 S C -1.907 172.696 174.600 0.005 0.000 1.116 18 S CA -1.088 57.115 58.200 0.006 0.000 1.093 18 S CB 2.188 65.392 63.200 0.007 0.000 1.017 18 S HN 0.373 nan 8.310 nan 0.000 0.482 19 P HA -0.093 nan 4.420 nan 0.000 0.216 19 P C 0.900 178.201 177.300 0.001 0.000 1.150 19 P CA 1.091 64.191 63.100 -0.001 0.000 0.837 19 P CB -0.122 31.576 31.700 -0.003 0.000 0.786 20 S N -1.857 113.844 115.700 0.002 0.000 2.930 20 S HA 0.220 4.700 4.470 0.017 0.000 0.257 20 S C 0.476 175.079 174.600 0.004 0.000 1.208 20 S CA -0.407 57.794 58.200 0.001 0.000 1.233 20 S CB -0.966 62.233 63.200 -0.001 0.000 0.900 20 S HN -0.042 nan 8.310 nan 0.000 0.472 21 S N 0.510 116.216 115.700 0.009 0.000 2.669 21 S HA 0.408 4.888 4.470 0.017 0.000 0.315 21 S C 0.830 175.443 174.600 0.022 0.000 1.106 21 S CA -0.694 57.515 58.200 0.015 0.000 1.107 21 S CB 0.933 64.145 63.200 0.019 0.000 0.990 21 S HN 0.350 nan 8.310 nan 0.000 0.471 22 S N 3.174 118.883 115.700 0.014 0.000 2.442 22 S HA -0.069 4.412 4.470 0.017 0.000 0.236 22 S C 1.818 176.442 174.600 0.040 0.000 1.007 22 S CA 1.111 59.319 58.200 0.013 0.000 0.965 22 S CB -0.088 63.103 63.200 -0.014 0.000 0.773 22 S HN 0.747 nan 8.310 nan 0.000 0.504 23 S N 1.879 117.605 115.700 0.044 0.000 2.474 23 S HA 0.008 4.489 4.470 0.017 0.000 0.235 23 S C 1.477 176.132 174.600 0.091 0.000 0.997 23 S CA 0.514 58.751 58.200 0.063 0.000 0.949 23 S CB -0.293 62.936 63.200 0.048 0.000 0.766 23 S HN 0.484 nan 8.310 nan 0.000 0.517 24 N N 0.352 119.103 118.700 0.084 0.000 2.463 24 N HA 0.063 4.814 4.740 0.017 0.000 0.181 24 N C 1.152 176.721 175.510 0.098 0.000 1.078 24 N CA 0.039 53.138 53.050 0.082 0.000 0.902 24 N CB -0.236 38.280 38.487 0.047 0.000 0.970 24 N HN 0.432 nan 8.380 nan 0.000 0.451 25 Y N 0.633 120.923 120.300 -0.015 0.000 2.002 25 Y HA -0.454 4.107 4.550 0.018 0.000 0.268 25 Y C 2.241 178.106 175.900 -0.058 0.000 1.177 25 Y CA 2.025 60.093 58.100 -0.052 0.000 1.111 25 Y CB -0.796 37.629 38.460 -0.058 0.000 0.952 25 Y HN 0.146 nan 8.280 nan 0.000 0.491 26 c N 0.892 119.550 118.600 0.096 0.000 2.398 26 c HA -0.245 4.336 4.570 0.017 0.000 0.276 26 c C 2.529 176.551 174.090 -0.113 0.000 1.222 26 c CA 1.435 57.743 56.329 -0.034 0.000 1.746 26 c CB -1.494 41.095 42.510 0.132 0.000 2.039 26 c HN 0.671 nan 8.230 nan 0.000 0.470 27 N N 0.977 119.710 118.700 0.056 0.000 2.104 27 N HA -0.066 4.684 4.740 0.017 0.000 0.190 27 N C 1.640 177.143 175.510 -0.012 0.000 1.024 27 N CA 1.214 54.337 53.050 0.121 0.000 0.853 27 N CB -0.516 38.051 38.487 0.134 0.000 1.008 27 N HN 0.522 nan 8.380 nan 0.000 0.424 28 L N -0.083 121.082 121.223 -0.096 0.000 2.109 28 L HA 0.012 4.363 4.340 0.017 0.000 0.207 28 L C 2.276 179.005 176.870 -0.236 0.000 1.086 28 L CA 0.678 55.433 54.840 -0.141 0.000 0.760 28 L CB -0.224 41.754 42.059 -0.136 0.000 0.910 28 L HN 0.132 nan 8.230 nan 0.000 0.437 29 M N -0.914 118.432 119.600 -0.423 0.000 2.156 29 M HA -0.116 4.374 4.480 0.017 0.000 0.264 29 M C 2.363 178.506 176.300 -0.260 0.000 1.067 29 M CA 1.533 56.507 55.300 -0.544 0.000 1.131 29 M CB -0.526 31.348 32.600 -1.210 0.000 1.368 29 M HN 0.206 nan 8.290 nan 0.000 0.416 30 M N -0.843 118.639 119.600 -0.196 0.000 2.149 30 M HA -0.234 4.256 4.480 0.017 0.000 0.261 30 M C 2.565 178.837 176.300 -0.046 0.000 1.064 30 M CA 1.340 56.565 55.300 -0.124 0.000 1.102 30 M CB -1.794 30.555 32.600 -0.418 0.000 1.369 30 M HN 0.482 nan 8.290 nan 0.000 0.408 31 C N -0.330 118.944 119.300 -0.043 0.000 2.476 31 C HA -0.134 4.336 4.460 0.017 0.000 0.278 31 C C 3.234 178.206 174.990 -0.031 0.000 1.274 31 C CA 1.101 60.115 59.018 -0.007 0.000 1.713 31 C CB -1.205 26.534 27.740 -0.000 0.000 2.039 31 C HN 0.731 nan 8.230 nan 0.000 0.484 32 C N 1.951 121.206 119.300 -0.074 0.000 2.413 32 C HA -0.019 4.451 4.460 0.017 0.000 0.276 32 C C 2.652 177.615 174.990 -0.045 0.000 1.248 32 C CA 1.071 60.044 59.018 -0.074 0.000 1.742 32 C CB -1.514 26.153 27.740 -0.122 0.000 2.017 32 C HN 0.648 nan 8.230 nan 0.000 0.481 33 R N 0.682 121.163 120.500 -0.032 0.000 2.325 33 R HA 0.074 4.425 4.340 0.017 0.000 0.214 33 R C 0.572 176.885 176.300 0.022 0.000 0.961 33 R CA 0.188 56.298 56.100 0.017 0.000 1.086 33 R CB -0.468 29.892 30.300 0.099 0.000 1.037 33 R HN 0.573 nan 8.270 nan 0.000 0.493 34 K N -0.257 120.151 120.400 0.013 0.000 3.125 34 K HA -0.185 4.146 4.320 0.017 0.000 0.268 34 K C 0.177 176.792 176.600 0.026 0.000 1.078 34 K CA 0.837 57.137 56.287 0.021 0.000 0.775 34 K CB -2.015 30.495 32.500 0.017 0.000 1.253 34 K HN 0.318 nan 8.250 nan 0.000 0.486 35 M N -0.111 119.505 119.600 0.027 0.000 2.771 35 M HA 0.037 4.527 4.480 0.017 0.000 0.341 35 M C 0.768 177.109 176.300 0.068 0.000 1.226 35 M CA 0.289 55.603 55.300 0.023 0.000 0.955 35 M CB 0.528 33.119 32.600 -0.015 0.000 1.318 35 M HN 0.213 nan 8.290 nan 0.000 0.514 36 T N -3.920 110.692 114.554 0.098 0.000 3.332 36 T HA 0.283 4.644 4.350 0.017 0.000 0.304 36 T C 0.082 174.902 174.700 0.201 0.000 0.971 36 T CA -0.467 61.738 62.100 0.176 0.000 0.954 36 T CB 0.220 69.212 68.868 0.208 0.000 1.175 36 T HN 0.262 nan 8.240 nan 0.000 0.519 37 Q N 0.812 120.681 119.800 0.114 0.000 2.303 37 Q HA 0.539 4.889 4.340 0.017 0.000 0.257 37 Q C 1.097 177.105 176.000 0.013 0.000 0.941 37 Q CA -0.001 55.874 55.803 0.119 0.000 0.931 37 Q CB 1.468 30.250 28.738 0.073 0.000 1.215 37 Q HN 0.526 nan 8.270 nan 0.000 0.437 38 G N 2.450 111.245 108.800 -0.008 0.000 2.454 38 G HA2 -0.276 3.695 3.960 0.017 0.000 0.225 38 G HA3 -0.276 3.695 3.960 0.017 0.000 0.225 38 G C 0.031 174.418 174.900 -0.855 0.000 1.138 38 G CA 0.602 45.552 45.100 -0.251 0.000 0.667 38 G HN 0.601 nan 8.290 nan 0.000 0.512 39 K N -0.185 119.783 120.400 -0.720 0.000 2.660 39 K HA 0.470 4.801 4.320 0.017 0.000 0.285 39 K C -0.905 175.575 176.600 -0.200 0.000 0.997 39 K CA -0.079 55.786 56.287 -0.704 0.000 0.861 39 K CB 0.380 32.648 32.500 -0.386 0.000 1.469 39 K HN 0.536 nan 8.250 nan 0.000 0.395 40 c N 1.985 120.566 118.600 -0.033 0.000 2.566 40 c HA 0.317 4.897 4.570 0.017 0.000 0.393 40 c C 0.653 174.818 174.090 0.125 0.000 1.309 40 c CA -0.460 55.950 56.329 0.135 0.000 1.801 40 c CB -0.622 41.949 42.510 0.101 0.000 2.493 40 c HN 0.722 nan 8.230 nan 0.000 0.575 41 K N 5.595 126.104 120.400 0.182 0.000 2.416 41 K HA 0.078 4.408 4.320 0.017 0.000 0.283 41 K C -0.991 175.736 176.600 0.212 0.000 1.037 41 K CA -0.877 55.484 56.287 0.123 0.000 0.995 41 K CB 0.875 33.409 32.500 0.056 0.000 0.938 41 K HN 0.459 nan 8.250 nan 0.000 0.475 42 P HA -0.131 nan 4.420 nan 0.000 0.215 42 P C -0.117 177.282 177.300 0.165 0.000 1.157 42 P CA 0.933 64.107 63.100 0.124 0.000 0.868 42 P CB 0.257 31.993 31.700 0.060 0.000 0.788 43 V N -0.595 119.378 119.914 0.099 0.000 2.925 43 V HA 0.550 4.680 4.120 0.017 0.000 0.311 43 V C -0.728 175.337 176.094 -0.049 0.000 1.104 43 V CA -0.652 61.680 62.300 0.053 0.000 0.954 43 V CB 1.827 33.673 31.823 0.038 0.000 1.022 43 V HN 0.091 nan 8.190 nan 0.000 0.427 44 N N 0.503 119.115 118.700 -0.146 0.000 2.516 44 N HA 0.532 5.282 4.740 0.017 0.000 0.268 44 N C -1.356 173.862 175.510 -0.488 0.000 1.096 44 N CA -0.237 52.599 53.050 -0.356 0.000 0.954 44 N CB 2.364 40.579 38.487 -0.453 0.000 1.676 44 N HN 0.668 nan 8.380 nan 0.000 0.490 45 T N 2.448 116.566 114.554 -0.726 0.000 2.856 45 T HA 0.572 4.932 4.350 0.017 0.000 0.283 45 T C -1.169 172.986 174.700 -0.908 0.000 1.008 45 T CA -0.145 61.505 62.100 -0.750 0.000 0.997 45 T CB 0.314 68.562 68.868 -1.034 0.000 0.992 45 T HN 0.266 nan 8.240 nan 0.000 0.454 46 F N 1.496 121.241 119.950 -0.341 0.000 2.469 46 F HA 0.598 5.135 4.527 0.016 0.000 0.332 46 F C -0.004 175.491 175.800 -0.509 0.000 1.103 46 F CA -0.980 56.829 58.000 -0.317 0.000 0.979 46 F CB 1.526 40.474 39.000 -0.087 0.000 1.137 46 F HN 0.163 nan 8.300 nan 0.000 0.463 47 V N 3.553 123.318 119.914 -0.249 0.000 2.435 47 V HA 0.225 4.355 4.120 0.017 0.000 0.290 47 V C 0.313 176.211 176.094 -0.326 0.000 1.030 47 V CA -0.588 61.542 62.300 -0.283 0.000 0.881 47 V CB 1.273 33.059 31.823 -0.061 0.000 0.983 47 V HN 0.762 nan 8.190 nan 0.000 0.445 48 H N 1.180 120.280 119.070 0.050 0.000 2.586 48 H HA 0.284 4.849 4.556 0.016 0.000 0.273 48 H C 0.679 176.019 175.328 0.019 0.000 0.997 48 H CA -0.185 55.878 56.048 0.025 0.000 1.177 48 H CB 0.625 30.380 29.762 -0.012 0.000 1.471 48 H HN 0.583 nan 8.280 nan 0.000 0.538 49 E N 1.487 121.738 120.200 0.086 0.000 2.397 49 E HA 0.075 4.436 4.350 0.017 0.000 0.254 49 E C 0.750 177.381 176.600 0.052 0.000 1.231 49 E CA -0.171 56.265 56.400 0.061 0.000 0.954 49 E CB 0.778 30.503 29.700 0.042 0.000 1.024 49 E HN 0.236 nan 8.360 nan 0.000 0.481 50 S N -0.039 115.685 115.700 0.039 0.000 2.584 50 S HA 0.000 4.481 4.470 0.017 0.000 0.270 50 S C 1.092 175.711 174.600 0.031 0.000 1.346 50 S CA -0.605 57.615 58.200 0.033 0.000 1.018 50 S CB 0.586 63.800 63.200 0.024 0.000 0.899 50 S HN 0.460 nan 8.310 nan 0.000 0.542 51 L N 2.067 123.308 121.223 0.029 0.000 2.141 51 L HA 0.090 4.441 4.340 0.017 0.000 0.209 51 L C 2.550 179.432 176.870 0.020 0.000 1.094 51 L CA 2.174 57.031 54.840 0.027 0.000 0.763 51 L CB -1.543 40.531 42.059 0.025 0.000 0.908 51 L HN 0.959 nan 8.230 nan 0.000 0.437 52 A N -0.896 121.933 122.820 0.016 0.000 1.877 52 A HA -0.214 4.117 4.320 0.017 0.000 0.216 52 A C 2.018 179.607 177.584 0.009 0.000 1.186 52 A CA 1.848 53.891 52.037 0.010 0.000 0.620 52 A CB -0.793 18.212 19.000 0.008 0.000 0.822 52 A HN 0.464 nan 8.150 nan 0.000 0.443 53 D N -0.498 119.911 120.400 0.015 0.000 2.144 53 D HA -0.085 4.566 4.640 0.017 0.000 0.199 53 D C 1.975 178.286 176.300 0.019 0.000 0.984 53 D CA 1.282 55.292 54.000 0.016 0.000 0.834 53 D CB -0.170 40.642 40.800 0.020 0.000 0.955 53 D HN 0.222 nan 8.370 nan 0.000 0.465 54 V N 0.393 120.322 119.914 0.025 0.000 2.488 54 V HA -0.138 3.993 4.120 0.017 0.000 0.246 54 V C 2.132 178.239 176.094 0.021 0.000 1.046 54 V CA 1.238 63.558 62.300 0.033 0.000 1.053 54 V CB -0.237 31.614 31.823 0.047 0.000 0.679 54 V HN 0.116 nan 8.190 nan 0.000 0.458 55 K N 0.687 121.094 120.400 0.011 0.000 2.211 55 K HA -0.012 4.319 4.320 0.017 0.000 0.203 55 K C 2.129 178.712 176.600 -0.028 0.000 1.050 55 K CA 1.228 57.511 56.287 -0.006 0.000 0.945 55 K CB -0.333 32.164 32.500 -0.005 0.000 0.732 55 K HN 0.459 nan 8.250 nan 0.000 0.451 56 A N 0.776 123.584 122.820 -0.020 0.000 2.121 56 A HA -0.061 4.270 4.320 0.017 0.000 0.218 56 A C 2.095 179.653 177.584 -0.044 0.000 1.154 56 A CA 0.835 52.853 52.037 -0.032 0.000 0.679 56 A CB -0.356 18.635 19.000 -0.015 0.000 0.795 56 A HN 0.061 nan 8.150 nan 0.000 0.458 57 V N -1.002 118.897 119.914 -0.025 0.000 2.594 57 V HA -0.285 3.845 4.120 0.017 0.000 0.253 57 V C 2.292 178.335 176.094 -0.085 0.000 1.069 57 V CA 1.778 64.073 62.300 -0.008 0.000 1.082 57 V CB -1.079 30.763 31.823 0.032 0.000 0.680 57 V HN 0.714 nan 8.190 nan 0.000 0.469 58 c N 0.742 119.233 118.600 -0.180 0.000 2.449 58 c HA -0.036 4.544 4.570 0.017 0.000 0.283 58 c C 2.593 176.288 174.090 -0.659 0.000 1.453 58 c CA 1.124 57.166 56.329 -0.479 0.000 1.779 58 c CB -1.483 40.850 42.510 -0.296 0.000 1.779 58 c HN 0.739 nan 8.230 nan 0.000 0.546 59 S N -1.369 114.135 115.700 -0.325 0.000 2.578 59 S HA 0.187 4.667 4.470 0.017 0.000 0.231 59 S C 0.500 175.038 174.600 -0.104 0.000 0.994 59 S CA -0.347 57.718 58.200 -0.225 0.000 0.956 59 S CB 0.019 63.144 63.200 -0.125 0.000 0.870 59 S HN 0.711 nan 8.310 nan 0.000 0.494 60 Q N 1.391 121.157 119.800 -0.056 0.000 3.028 60 Q HA 0.379 4.729 4.340 0.017 0.000 0.204 60 Q C -0.322 175.773 176.000 0.158 0.000 1.155 60 Q CA -0.753 55.081 55.803 0.053 0.000 0.447 60 Q CB 0.191 28.962 28.738 0.055 0.000 5.412 60 Q HN 0.230 nan 8.270 nan 0.000 0.322 61 K N 2.018 122.503 120.400 0.141 0.000 2.378 61 K HA 0.025 4.356 4.320 0.017 0.000 0.288 61 K C -0.598 176.077 176.600 0.125 0.000 1.057 61 K CA -0.033 56.323 56.287 0.115 0.000 0.971 61 K CB 0.426 32.949 32.500 0.039 0.000 0.975 61 K HN 0.117 nan 8.250 nan 0.000 0.475 62 K N 3.971 124.416 120.400 0.074 0.000 2.379 62 K HA 0.085 4.416 4.320 0.017 0.000 0.284 62 K C -0.312 176.173 176.600 -0.193 0.000 1.044 62 K CA -0.043 56.124 56.287 -0.200 0.000 0.974 62 K CB 0.680 33.117 32.500 -0.105 0.000 0.962 62 K HN 0.527 nan 8.250 nan 0.000 0.474 63 V N 0.147 119.899 119.914 -0.270 0.000 3.182 63 V HA 0.533 4.664 4.120 0.017 0.000 0.308 63 V C -0.316 175.670 176.094 -0.181 0.000 1.240 63 V CA -0.938 61.260 62.300 -0.171 0.000 1.063 63 V CB 1.893 33.642 31.823 -0.124 0.000 1.076 63 V HN 0.592 nan 8.190 nan 0.000 0.446 64 T N 1.315 115.796 114.554 -0.122 0.000 2.845 64 T HA 0.437 4.798 4.350 0.017 0.000 0.288 64 T C 0.164 174.811 174.700 -0.088 0.000 0.980 64 T CA -0.083 61.954 62.100 -0.105 0.000 1.071 64 T CB 0.617 69.440 68.868 -0.076 0.000 0.941 64 T HN 1.000 nan 8.240 nan 0.000 0.487 65 c N 2.898 121.450 118.600 -0.080 0.000 2.745 65 c HA 0.106 4.686 4.570 0.017 0.000 0.387 65 c C 2.248 176.318 174.090 -0.034 0.000 1.312 65 c CA -0.597 55.702 56.329 -0.049 0.000 2.204 65 c CB -0.138 42.349 42.510 -0.039 0.000 2.686 65 c HN 0.921 nan 8.230 nan 0.000 0.705 66 K N 1.365 121.759 120.400 -0.010 0.000 2.283 66 K HA -0.114 4.216 4.320 0.017 0.000 0.202 66 K C 1.090 177.684 176.600 -0.010 0.000 1.048 66 K CA 1.332 57.616 56.287 -0.006 0.000 0.948 66 K CB -0.176 32.331 32.500 0.013 0.000 0.742 66 K HN 0.748 nan 8.250 nan 0.000 0.458 67 N N -0.366 118.324 118.700 -0.016 0.000 2.276 67 N HA 0.034 4.785 4.740 0.017 0.000 0.212 67 N C 0.893 176.381 175.510 -0.036 0.000 1.127 67 N CA 0.674 53.707 53.050 -0.028 0.000 0.834 67 N CB 0.624 39.085 38.487 -0.043 0.000 1.014 67 N HN 0.197 nan 8.380 nan 0.000 0.491 68 G N -0.560 108.218 108.800 -0.037 0.000 2.267 68 G HA2 -0.344 3.627 3.960 0.017 0.000 0.257 68 G HA3 -0.344 3.627 3.960 0.017 0.000 0.257 68 G C 0.009 174.881 174.900 -0.047 0.000 0.998 68 G CA 0.315 45.391 45.100 -0.039 0.000 0.620 68 G HN 0.506 nan 8.290 nan 0.000 0.529 69 Q N 0.093 119.861 119.800 -0.054 0.000 2.492 69 Q HA 0.434 4.784 4.340 0.017 0.000 0.238 69 Q C 1.501 177.459 176.000 -0.069 0.000 1.045 69 Q CA 0.980 56.748 55.803 -0.058 0.000 0.934 69 Q CB 0.403 29.102 28.738 -0.066 0.000 1.276 69 Q HN 0.532 nan 8.270 nan 0.000 0.521 70 T N -2.493 112.019 114.554 -0.070 0.000 3.182 70 T HA 0.073 4.433 4.350 0.017 0.000 0.277 70 T C 0.293 174.914 174.700 -0.132 0.000 1.013 70 T CA -0.427 61.616 62.100 -0.096 0.000 0.900 70 T CB -0.120 68.703 68.868 -0.074 0.000 1.098 70 T HN 0.580 nan 8.240 nan 0.000 0.543 71 N N 0.392 119.028 118.700 -0.106 0.000 2.327 71 N HA 0.155 4.905 4.740 0.017 0.000 0.231 71 N C -0.394 175.013 175.510 -0.171 0.000 1.130 71 N CA -0.506 52.492 53.050 -0.086 0.000 0.845 71 N CB -0.835 37.672 38.487 0.034 0.000 1.073 71 N HN 0.304 nan 8.380 nan 0.000 0.496 72 c N 0.897 119.306 118.600 -0.318 0.000 2.365 72 c HA 0.518 5.098 4.570 0.017 0.000 0.351 72 c C -0.540 173.174 174.090 -0.627 0.000 1.240 72 c CA -0.426 55.725 56.329 -0.297 0.000 2.062 72 c CB -0.773 41.640 42.510 -0.161 0.000 2.387 72 c HN 0.391 nan 8.230 nan 0.000 0.537 73 Y N 1.111 121.388 120.300 -0.038 0.000 2.462 73 Y HA 0.496 5.056 4.550 0.017 0.000 0.346 73 Y C 0.070 175.939 175.900 -0.052 0.000 0.976 73 Y CA -0.492 57.586 58.100 -0.037 0.000 1.044 73 Y CB 1.101 39.547 38.460 -0.023 0.000 1.230 73 Y HN 0.586 nan 8.280 nan 0.000 0.455 74 Q N 2.178 122.026 119.800 0.080 0.000 2.293 74 Q HA 0.464 4.814 4.340 0.017 0.000 0.261 74 Q C -0.578 175.467 176.000 0.075 0.000 0.960 74 Q CA -0.857 54.967 55.803 0.034 0.000 0.882 74 Q CB 1.403 30.128 28.738 -0.022 0.000 1.275 74 Q HN 0.845 nan 8.270 nan 0.000 0.445 75 S N 2.529 118.285 115.700 0.093 0.000 2.568 75 S HA 0.034 4.514 4.470 0.017 0.000 0.282 75 S C 0.612 175.326 174.600 0.189 0.000 1.338 75 S CA -0.134 58.138 58.200 0.121 0.000 1.045 75 S CB 1.017 64.282 63.200 0.108 0.000 0.873 75 S HN 0.784 nan 8.310 nan 0.000 0.516 76 K N 1.803 122.289 120.400 0.144 0.000 2.167 76 K HA 0.207 4.537 4.320 0.017 0.000 0.203 76 K C 0.482 177.227 176.600 0.242 0.000 1.052 76 K CA 0.617 56.998 56.287 0.156 0.000 0.956 76 K CB -0.481 32.069 32.500 0.084 0.000 0.735 76 K HN 0.396 nan 8.250 nan 0.000 0.451 77 S N 0.566 116.351 115.700 0.140 0.000 2.681 77 S HA 0.381 4.862 4.470 0.017 0.000 0.299 77 S C -0.552 173.935 174.600 -0.188 0.000 1.113 77 S CA -0.655 57.556 58.200 0.018 0.000 1.013 77 S CB 1.391 64.591 63.200 0.001 0.000 1.076 77 S HN 0.495 nan 8.310 nan 0.000 0.534 78 T N 0.413 114.731 114.554 -0.393 0.000 2.899 78 T HA 0.568 4.928 4.350 0.017 0.000 0.295 78 T C -0.121 174.485 174.700 -0.157 0.000 1.033 78 T CA -0.441 61.396 62.100 -0.438 0.000 1.084 78 T CB 0.074 68.726 68.868 -0.360 0.000 0.979 78 T HN 0.454 nan 8.240 nan 0.000 0.532 79 M N 1.020 120.567 119.600 -0.087 0.000 2.690 79 M HA 0.431 4.921 4.480 0.017 0.000 0.302 79 M C -0.125 176.179 176.300 0.006 0.000 1.234 79 M CA -0.984 54.306 55.300 -0.017 0.000 0.853 79 M CB 2.582 35.193 32.600 0.018 0.000 1.748 79 M HN 0.535 nan 8.290 nan 0.000 0.469 80 R N 2.260 122.782 120.500 0.036 0.000 2.210 80 R HA 0.576 4.926 4.340 0.017 0.000 0.338 80 R C -0.640 175.724 176.300 0.107 0.000 1.062 80 R CA -0.043 56.105 56.100 0.081 0.000 0.902 80 R CB -0.052 30.310 30.300 0.102 0.000 1.050 80 R HN 0.582 nan 8.270 nan 0.000 0.461 81 I N -2.194 118.427 120.570 0.085 0.000 3.042 81 I HA 0.596 4.776 4.170 0.017 0.000 0.310 81 I C -0.658 175.506 176.117 0.078 0.000 1.117 81 I CA -0.943 60.340 61.300 -0.028 0.000 1.003 81 I CB 2.781 40.758 38.000 -0.040 0.000 1.228 81 I HN 0.172 nan 8.210 nan 0.000 0.443 82 T N 1.568 116.162 114.554 0.066 0.000 2.792 82 T HA 0.253 4.613 4.350 0.017 0.000 0.280 82 T C -1.018 173.755 174.700 0.122 0.000 0.990 82 T CA -0.237 61.967 62.100 0.173 0.000 0.960 82 T CB 1.020 70.064 68.868 0.294 0.000 0.939 82 T HN 0.596 nan 8.240 nan 0.000 0.439 83 D N 2.469 122.924 120.400 0.091 0.000 2.274 83 D HA 0.301 4.951 4.640 0.017 0.000 0.239 83 D C -0.699 175.665 176.300 0.105 0.000 1.104 83 D CA -0.295 53.739 54.000 0.057 0.000 0.840 83 D CB 0.791 41.622 40.800 0.052 0.000 1.100 83 D HN 0.478 nan 8.370 nan 0.000 0.477 84 c N 4.936 123.582 118.600 0.077 0.000 2.298 84 c HA 0.534 5.115 4.570 0.017 0.000 0.323 84 c C 0.238 174.427 174.090 0.165 0.000 1.284 84 c CA -0.775 55.627 56.329 0.122 0.000 1.577 84 c CB 0.213 42.740 42.510 0.029 0.000 2.249 84 c HN 0.500 nan 8.230 nan 0.000 0.497 85 R N 1.795 122.454 120.500 0.265 0.000 2.532 85 R HA 0.290 4.641 4.340 0.017 0.000 0.297 85 R C -0.551 175.889 176.300 0.234 0.000 0.984 85 R CA -0.527 55.720 56.100 0.244 0.000 0.884 85 R CB 1.720 32.096 30.300 0.126 0.000 1.182 85 R HN 0.743 nan 8.270 nan 0.000 0.442 86 E N 2.349 122.624 120.200 0.124 0.000 2.585 86 E HA -0.053 4.308 4.350 0.017 0.000 0.252 86 E C 0.148 176.690 176.600 -0.097 0.000 0.981 86 E CA 0.507 56.793 56.400 -0.191 0.000 0.943 86 E CB 0.675 30.281 29.700 -0.158 0.000 0.923 86 E HN 0.491 nan 8.360 nan 0.000 0.486 87 T N 0.483 114.961 114.554 -0.127 0.000 2.813 87 T HA 0.140 4.501 4.350 0.017 0.000 0.297 87 T C 1.373 176.041 174.700 -0.053 0.000 1.036 87 T CA -0.383 61.683 62.100 -0.056 0.000 1.044 87 T CB 1.373 70.214 68.868 -0.046 0.000 0.993 87 T HN 0.472 nan 8.240 nan 0.000 0.535 88 G N 0.138 108.922 108.800 -0.027 0.000 2.471 88 G HA2 -0.102 3.868 3.960 0.017 0.000 0.219 88 G HA3 -0.102 3.868 3.960 0.017 0.000 0.219 88 G C 1.529 176.414 174.900 -0.026 0.000 1.125 88 G CA 0.491 45.579 45.100 -0.021 0.000 0.775 88 G HN 0.721 nan 8.290 nan 0.000 0.548 89 S N 0.021 115.702 115.700 -0.031 0.000 2.496 89 S HA 0.127 4.607 4.470 0.017 0.000 0.224 89 S C 1.407 175.980 174.600 -0.045 0.000 0.996 89 S CA 0.005 58.187 58.200 -0.030 0.000 0.927 89 S CB 0.082 63.267 63.200 -0.025 0.000 0.774 89 S HN 0.306 nan 8.310 nan 0.000 0.524 90 S N 2.277 117.932 115.700 -0.075 0.000 2.563 90 S HA 0.137 4.618 4.470 0.017 0.000 0.294 90 S C -0.244 174.326 174.600 -0.050 0.000 1.279 90 S CA 0.267 58.405 58.200 -0.103 0.000 1.069 90 S CB 0.066 63.149 63.200 -0.194 0.000 0.828 90 S HN 0.075 nan 8.310 nan 0.000 0.497 91 K N 4.166 124.550 120.400 -0.028 0.000 2.695 91 K HA 0.119 4.449 4.320 0.017 0.000 0.255 91 K C -1.359 175.270 176.600 0.048 0.000 1.016 91 K CA -0.582 55.714 56.287 0.015 0.000 0.928 91 K CB 0.790 33.290 32.500 0.000 0.000 1.235 91 K HN 0.756 nan 8.250 nan 0.000 0.467 92 Y N 5.627 125.911 120.300 -0.027 0.000 2.805 92 Y HA -0.004 4.556 4.550 0.017 0.000 0.337 92 Y C -1.080 174.817 175.900 -0.005 0.000 1.252 92 Y CA -0.475 57.619 58.100 -0.010 0.000 1.515 92 Y CB 0.751 39.211 38.460 -0.001 0.000 1.305 92 Y HN 0.441 nan 8.280 nan 0.000 0.600 93 P HA 0.049 nan 4.420 nan 0.000 0.257 93 P C -1.113 176.050 177.300 -0.227 0.000 1.325 93 P CA 0.386 62.959 63.100 -0.879 0.000 0.850 93 P CB -0.117 31.022 31.700 -0.934 0.000 1.324 94 N N 0.210 118.838 118.700 -0.121 0.000 3.229 94 N HA 0.154 4.905 4.740 0.017 0.000 0.275 94 N C -0.424 175.074 175.510 -0.020 0.000 1.225 94 N CA -0.452 52.567 53.050 -0.051 0.000 1.119 94 N CB -0.121 38.334 38.487 -0.053 0.000 1.392 94 N HN 0.092 nan 8.380 nan 0.000 0.520 95 c N 1.756 120.369 118.600 0.020 0.000 2.629 95 c HA 0.539 5.119 4.570 0.017 0.000 0.410 95 c C 1.104 175.115 174.090 -0.133 0.000 1.339 95 c CA -0.817 55.483 56.329 -0.048 0.000 1.810 95 c CB -1.360 41.220 42.510 0.116 0.000 2.549 95 c HN 0.564 nan 8.230 nan 0.000 0.589 96 A N 3.526 126.155 122.820 -0.318 0.000 2.340 96 A HA 0.895 5.226 4.320 0.017 0.000 0.331 96 A C -1.254 176.032 177.584 -0.497 0.000 1.140 96 A CA -0.349 51.551 52.037 -0.229 0.000 0.801 96 A CB 0.723 19.651 19.000 -0.120 0.000 1.234 96 A HN 0.813 nan 8.150 nan 0.000 0.469 97 Y N -0.001 120.324 120.300 0.042 0.000 2.562 97 Y HA 0.530 5.089 4.550 0.016 0.000 0.345 97 Y C 0.067 176.000 175.900 0.056 0.000 1.045 97 Y CA -0.695 57.436 58.100 0.052 0.000 1.028 97 Y CB 2.249 40.749 38.460 0.066 0.000 1.297 97 Y HN 0.690 nan 8.280 nan 0.000 0.463 98 K N 0.946 121.481 120.400 0.224 0.000 2.182 98 K HA 0.560 4.890 4.320 0.017 0.000 0.262 98 K C -1.132 175.572 176.600 0.173 0.000 0.957 98 K CA -0.420 55.958 56.287 0.151 0.000 0.842 98 K CB 1.191 33.751 32.500 0.101 0.000 1.099 98 K HN 0.734 nan 8.250 nan 0.000 0.438 99 T N 2.603 117.246 114.554 0.147 0.000 2.749 99 T HA 0.261 4.621 4.350 0.017 0.000 0.287 99 T C -0.896 173.860 174.700 0.094 0.000 0.970 99 T CA -0.278 61.913 62.100 0.150 0.000 0.980 99 T CB 1.226 70.191 68.868 0.161 0.000 0.924 99 T HN 0.482 nan 8.240 nan 0.000 0.456 100 T N 4.559 119.165 114.554 0.087 0.000 2.906 100 T HA 0.298 4.658 4.350 0.017 0.000 0.302 100 T C -0.233 174.493 174.700 0.043 0.000 1.002 100 T CA -0.719 61.414 62.100 0.056 0.000 0.988 100 T CB 1.130 70.033 68.868 0.058 0.000 0.972 100 T HN 0.489 nan 8.240 nan 0.000 0.447 101 Q N 2.230 122.040 119.800 0.015 0.000 2.286 101 Q HA 0.614 4.965 4.340 0.017 0.000 0.257 101 Q C 0.187 176.198 176.000 0.019 0.000 0.941 101 Q CA -0.604 55.203 55.803 0.007 0.000 0.912 101 Q CB 1.390 30.106 28.738 -0.037 0.000 1.192 101 Q HN 0.632 nan 8.270 nan 0.000 0.410 102 V N -0.832 119.102 119.914 0.033 0.000 3.156 102 V HA 0.611 4.741 4.120 0.017 0.000 0.310 102 V C -1.167 174.943 176.094 0.027 0.000 1.234 102 V CA -0.905 61.412 62.300 0.029 0.000 1.065 102 V CB 2.558 34.404 31.823 0.038 0.000 1.088 102 V HN 0.807 nan 8.190 nan 0.000 0.451 103 E N 0.643 120.851 120.200 0.015 0.000 2.642 103 E HA 0.509 4.869 4.350 0.017 0.000 0.284 103 E C -1.328 175.255 176.600 -0.029 0.000 1.039 103 E CA -0.449 55.946 56.400 -0.008 0.000 0.777 103 E CB 1.607 31.296 29.700 -0.019 0.000 1.473 103 E HN 0.715 nan 8.360 nan 0.000 0.388 104 K N 0.791 121.178 120.400 -0.021 0.000 2.466 104 K HA 0.462 4.792 4.320 0.017 0.000 0.260 104 K C -0.596 175.972 176.600 -0.054 0.000 1.011 104 K CA -1.013 55.261 56.287 -0.021 0.000 0.871 104 K CB 1.712 34.254 32.500 0.070 0.000 1.404 104 K HN 0.329 nan 8.250 nan 0.000 0.450 105 H N 1.261 120.351 119.070 0.033 0.000 2.707 105 H HA 0.209 4.769 4.556 0.008 0.000 0.359 105 H C 0.077 175.415 175.328 0.015 0.000 1.113 105 H CA 0.049 56.110 56.048 0.022 0.000 1.422 105 H CB 0.728 30.493 29.762 0.006 0.000 1.443 105 H HN 0.481 nan 8.280 nan 0.000 0.591 106 I N -0.091 120.545 120.570 0.111 0.000 2.648 106 I HA 0.520 4.700 4.170 0.017 0.000 0.304 106 I C -0.656 175.388 176.117 -0.121 0.000 1.009 106 I CA -0.975 60.317 61.300 -0.014 0.000 1.114 106 I CB 1.757 39.794 38.000 0.062 0.000 1.293 106 I HN 0.335 nan 8.210 nan 0.000 0.449 107 I N 6.181 126.552 120.570 -0.331 0.000 2.410 107 I HA 0.476 4.656 4.170 0.017 0.000 0.286 107 I C -0.318 175.546 176.117 -0.422 0.000 1.009 107 I CA -0.916 60.225 61.300 -0.266 0.000 1.111 107 I CB 1.836 39.717 38.000 -0.199 0.000 1.262 107 I HN 0.559 nan 8.210 nan 0.000 0.443 108 V N 2.651 122.438 119.914 -0.212 0.000 2.960 108 V HA 0.937 5.068 4.120 0.017 0.000 0.315 108 V C -0.030 176.080 176.094 0.026 0.000 1.087 108 V CA -0.754 61.456 62.300 -0.150 0.000 0.982 108 V CB 1.775 33.569 31.823 -0.047 0.000 1.039 108 V HN 0.733 nan 8.190 nan 0.000 0.437 109 A N 1.369 124.250 122.820 0.102 0.000 2.301 109 A HA 0.744 5.075 4.320 0.017 0.000 0.312 109 A C -0.153 177.529 177.584 0.163 0.000 1.182 109 A CA -0.356 51.773 52.037 0.154 0.000 0.826 109 A CB 0.532 19.647 19.000 0.193 0.000 1.134 109 A HN 1.114 nan 8.150 nan 0.000 0.501 110 c N 1.479 120.205 118.600 0.209 0.000 2.411 110 c HA 0.951 5.531 4.570 0.017 0.000 0.330 110 c C 0.875 175.035 174.090 0.116 0.000 1.224 110 c CA 0.088 56.511 56.329 0.157 0.000 1.770 110 c CB 0.841 43.438 42.510 0.146 0.000 2.297 110 c HN 1.187 nan 8.230 nan 0.000 0.507 111 G N 0.490 109.331 108.800 0.069 0.000 2.649 111 G HA2 0.803 4.774 3.960 0.017 0.000 0.290 111 G HA3 0.803 4.774 3.960 0.017 0.000 0.290 111 G C -0.486 174.432 174.900 0.030 0.000 1.426 111 G CA 0.393 45.523 45.100 0.050 0.000 0.794 111 G HN 1.761 nan 8.290 nan 0.000 0.483 112 G N -0.538 108.276 108.800 0.023 0.000 2.757 112 G HA2 0.278 4.249 3.960 0.017 0.000 0.638 112 G HA3 0.278 4.249 3.960 0.017 0.000 0.638 112 G C -1.080 173.825 174.900 0.009 0.000 1.344 112 G CA -0.359 44.750 45.100 0.015 0.000 0.855 112 G HN 0.921 nan 8.290 nan 0.000 0.537 113 K N 1.473 121.876 120.400 0.005 0.000 2.640 113 K HA 0.423 4.754 4.320 0.017 0.000 0.245 113 K C -1.730 174.870 176.600 -0.001 0.000 0.962 113 K CA -1.180 55.107 56.287 0.001 0.000 0.896 113 K CB 1.805 34.306 32.500 0.002 0.000 1.147 113 K HN 0.783 nan 8.250 nan 0.000 0.445 114 P HA 0.158 nan 4.420 nan 0.000 0.272 114 P C -0.227 177.065 177.300 -0.012 0.000 1.230 114 P CA -0.415 62.678 63.100 -0.011 0.000 0.788 114 P CB 0.794 32.485 31.700 -0.015 0.000 0.949 115 S N 0.301 115.986 115.700 -0.024 0.000 2.443 115 S HA 0.300 4.780 4.470 0.017 0.000 0.284 115 S C 0.273 174.852 174.600 -0.035 0.000 1.206 115 S CA -0.639 57.544 58.200 -0.028 0.000 1.074 115 S CB -0.944 62.222 63.200 -0.056 0.000 0.963 115 S HN 0.363 nan 8.310 nan 0.000 0.501 116 V N 3.733 123.642 119.914 -0.009 0.000 3.046 116 V HA 0.742 4.872 4.120 0.017 0.000 0.316 116 V C -2.905 173.203 176.094 0.022 0.000 1.104 116 V CA -3.154 59.145 62.300 -0.001 0.000 1.006 116 V CB 1.132 32.959 31.823 0.008 0.000 1.058 116 V HN 0.442 nan 8.190 nan 0.000 0.440 117 P HA 0.231 nan 4.420 nan 0.000 0.267 117 P C 0.400 177.742 177.300 0.070 0.000 1.209 117 P CA 0.289 63.425 63.100 0.058 0.000 0.763 117 P CB 0.873 32.608 31.700 0.058 0.000 0.816 118 V N 0.241 120.212 119.914 0.096 0.000 3.398 118 V HA 0.413 4.544 4.120 0.017 0.000 0.298 118 V C -0.170 176.028 176.094 0.173 0.000 1.496 118 V CA 0.074 62.438 62.300 0.105 0.000 1.044 118 V CB -0.815 31.060 31.823 0.087 0.000 0.880 118 V HN 0.612 nan 8.190 nan 0.000 0.443 119 H N -0.369 118.732 119.070 0.052 0.000 3.151 119 H HA 0.487 5.054 4.556 0.018 0.000 0.333 119 H C -2.061 173.313 175.328 0.077 0.000 1.093 119 H CA -0.646 55.438 56.048 0.059 0.000 1.342 119 H CB 1.436 31.216 29.762 0.030 0.000 1.983 119 H HN 0.153 nan 8.280 nan 0.000 0.503 120 F N 4.665 124.253 119.950 -0.603 0.000 2.424 120 F HA 0.199 4.734 4.527 0.013 0.000 0.356 120 F C 0.653 176.043 175.800 -0.683 0.000 1.110 120 F CA 0.146 57.870 58.000 -0.459 0.000 1.161 120 F CB 0.932 39.750 39.000 -0.304 0.000 1.115 120 F HN 0.827 nan 8.300 nan 0.000 0.507 121 D N 3.496 123.484 120.400 -0.686 0.000 2.290 121 D HA 0.396 5.047 4.640 0.017 0.000 0.224 121 D C -0.350 175.802 176.300 -0.246 0.000 0.967 121 D CA 1.148 54.959 54.000 -0.315 0.000 0.893 121 D CB 0.428 41.148 40.800 -0.133 0.000 1.037 121 D HN 0.634 nan 8.370 nan 0.000 0.477 122 A N -1.153 121.386 122.820 -0.467 0.000 2.489 122 A HA 0.532 4.862 4.320 0.017 0.000 0.293 122 A C -1.304 176.161 177.584 -0.199 0.000 1.004 122 A CA -0.304 51.630 52.037 -0.172 0.000 0.626 122 A CB 0.442 19.407 19.000 -0.058 0.000 1.345 122 A HN 0.182 nan 8.150 nan 0.000 0.447 123 S N -0.593 115.137 115.700 0.050 0.000 2.568 123 S HA 0.906 5.387 4.470 0.017 0.000 0.302 123 S C -0.470 174.172 174.600 0.070 0.000 1.082 123 S CA -0.179 58.075 58.200 0.091 0.000 1.009 123 S CB 1.530 64.848 63.200 0.197 0.000 1.069 123 S HN 2.315 nan 8.310 nan 0.000 0.500 124 V N 0.000 119.970 119.914 0.094 0.000 2.409 124 V HA 0.000 4.130 4.120 0.017 0.000 0.244 124 V CA 0.000 62.350 62.300 0.083 0.000 1.235 124 V CB 0.000 31.839 31.823 0.027 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556