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 1ibk_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 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 6 T N -1.401 113.153 114.554 -0.001 0.000 2.882 6 T HA 0.330 4.680 4.350 0.000 0.000 0.287 6 T C 1.281 175.980 174.700 -0.001 0.000 1.014 6 T CA -0.710 61.389 62.100 -0.001 0.000 1.049 6 T CB 0.472 69.340 68.868 -0.001 0.000 1.001 6 T HN 0.262 nan 8.240 nan 0.000 0.525 7 I N 1.627 122.197 120.570 -0.001 0.000 2.264 7 I HA -0.135 4.035 4.170 0.000 0.000 0.248 7 I C 2.476 178.593 176.117 -0.001 0.000 1.111 7 I CA 1.513 62.812 61.300 -0.001 0.000 1.382 7 I CB -1.558 36.441 38.000 -0.001 0.000 1.060 7 I HN 0.795 nan 8.210 nan 0.000 0.418 8 N N 1.016 119.715 118.700 -0.001 0.000 2.084 8 N HA -0.221 4.519 4.740 0.000 0.000 0.190 8 N C 1.864 177.373 175.510 -0.001 0.000 1.030 8 N CA 1.527 54.577 53.050 -0.001 0.000 0.849 8 N CB -0.069 38.417 38.487 -0.001 0.000 1.012 8 N HN 0.354 nan 8.380 nan 0.000 0.423 9 Q N -0.218 119.582 119.800 -0.001 0.000 2.096 9 Q HA -0.133 4.208 4.340 0.000 0.000 0.204 9 Q C 2.107 178.107 176.000 -0.001 0.000 0.982 9 Q CA 1.146 56.949 55.803 -0.001 0.000 0.850 9 Q CB -0.213 28.524 28.738 -0.001 0.000 0.901 9 Q HN 0.454 nan 8.270 nan 0.000 0.422 10 L N -0.010 121.213 121.223 -0.001 0.000 2.201 10 L HA -0.154 4.186 4.340 0.000 0.000 0.212 10 L C 2.203 179.072 176.870 -0.001 0.000 1.105 10 L CA 0.521 55.360 54.840 -0.001 0.000 0.775 10 L CB -0.118 41.940 42.059 -0.001 0.000 0.913 10 L HN 0.115 nan 8.230 nan 0.000 0.440 11 V N -0.433 119.480 119.914 -0.001 0.000 2.407 11 V HA -0.182 3.938 4.120 0.000 0.000 0.245 11 V C 2.490 178.583 176.094 -0.001 0.000 1.041 11 V CA 1.432 63.731 62.300 -0.001 0.000 1.040 11 V CB -0.441 31.382 31.823 -0.001 0.000 0.671 11 V HN 0.422 nan 8.190 nan 0.000 0.455 12 R N 0.241 120.740 120.500 -0.001 0.000 2.090 12 R HA -0.048 4.292 4.340 0.000 0.000 0.228 12 R C 1.979 178.278 176.300 -0.001 0.000 1.110 12 R CA 1.142 57.242 56.100 -0.001 0.000 0.973 12 R CB -0.119 30.181 30.300 -0.001 0.000 0.869 12 R HN 0.454 nan 8.270 nan 0.000 0.440 13 K N -0.821 119.579 120.400 -0.001 0.000 2.474 13 K HA 0.177 4.497 4.320 0.000 0.000 0.204 13 K C 0.675 177.275 176.600 -0.001 0.000 1.220 13 K CA 0.380 56.666 56.287 -0.001 0.000 0.966 13 K CB 1.313 33.812 32.500 -0.001 0.000 1.049 13 K HN 0.228 nan 8.250 nan 0.000 0.554 14 G N 2.434 111.234 108.800 -0.001 0.000 2.726 14 G HA2 -0.269 3.691 3.960 0.000 0.000 0.261 14 G HA3 -0.269 3.691 3.960 0.000 0.000 0.261 14 G C -0.653 174.246 174.900 -0.002 0.000 1.352 14 G CA -0.427 44.672 45.100 -0.001 0.000 0.906 14 G HN 0.073 nan 8.290 nan 0.000 0.566 15 R N 0.369 120.868 120.500 -0.002 0.000 2.553 15 R HA 0.559 4.899 4.340 0.000 0.000 0.263 15 R C 0.257 176.555 176.300 -0.002 0.000 1.066 15 R CA -0.546 55.553 56.100 -0.002 0.000 1.135 15 R CB 0.972 31.270 30.300 -0.003 0.000 1.148 15 R HN 0.773 nan 8.270 nan 0.000 0.558 16 E N 1.639 121.837 120.200 -0.002 0.000 2.155 16 E HA 0.165 4.515 4.350 0.000 0.000 0.264 16 E C -0.805 175.793 176.600 -0.003 0.000 0.886 16 E CA -0.609 55.789 56.400 -0.002 0.000 0.752 16 E CB 0.901 30.600 29.700 -0.002 0.000 1.133 16 E HN 0.139 nan 8.360 nan 0.000 0.414 17 K N 2.216 122.614 120.400 -0.003 0.000 2.295 17 K HA 0.187 4.508 4.320 0.000 0.000 0.270 17 K C -0.107 176.490 176.600 -0.004 0.000 1.011 17 K CA -0.394 55.890 56.287 -0.004 0.000 0.953 17 K CB 1.374 33.871 32.500 -0.004 0.000 0.956 17 K HN 0.320 nan 8.250 nan 0.000 0.477 18 V N 3.053 122.964 119.914 -0.006 0.000 2.881 18 V HA 0.206 4.326 4.120 0.000 0.000 0.303 18 V C 0.528 176.618 176.094 -0.007 0.000 1.070 18 V CA -0.410 61.887 62.300 -0.006 0.000 1.074 18 V CB 0.625 32.443 31.823 -0.007 0.000 1.012 18 V HN 0.781 nan 8.190 nan 0.000 0.482 19 R N 2.363 122.859 120.500 -0.007 0.000 2.500 19 R HA 0.560 4.900 4.340 0.000 0.000 0.299 19 R C -1.085 175.210 176.300 -0.008 0.000 1.038 19 R CA -0.852 55.244 56.100 -0.007 0.000 0.903 19 R CB 1.253 31.551 30.300 -0.005 0.000 1.177 19 R HN 0.544 nan 8.270 nan 0.000 0.455 20 K N 2.591 122.984 120.400 -0.012 0.000 2.118 20 K HA 0.281 4.601 4.320 0.000 0.000 0.264 20 K C -0.428 176.163 176.600 -0.014 0.000 1.000 20 K CA -0.721 55.557 56.287 -0.014 0.000 0.929 20 K CB 1.432 33.921 32.500 -0.018 0.000 1.021 20 K HN 0.400 nan 8.250 nan 0.000 0.463 21 K N 0.797 121.188 120.400 -0.015 0.000 2.143 21 K HA 0.120 4.440 4.320 0.000 0.000 0.272 21 K C -0.190 176.396 176.600 -0.024 0.000 1.001 21 K CA -0.372 55.907 56.287 -0.014 0.000 0.915 21 K CB 1.570 34.065 32.500 -0.009 0.000 1.047 21 K HN 0.332 nan 8.250 nan 0.000 0.458 22 S N 2.154 117.838 115.700 -0.025 0.000 2.422 22 S HA 0.064 4.534 4.470 0.000 0.000 0.283 22 S C 0.446 175.015 174.600 -0.051 0.000 1.163 22 S CA -0.590 57.586 58.200 -0.040 0.000 1.054 22 S CB 0.151 63.328 63.200 -0.038 0.000 0.967 22 S HN 0.459 nan 8.310 nan 0.000 0.499 23 K N 3.091 123.447 120.400 -0.074 0.000 2.664 23 K HA 0.046 4.366 4.320 0.000 0.000 0.193 23 K C -0.313 176.181 176.600 -0.176 0.000 1.028 23 K CA 0.320 56.544 56.287 -0.106 0.000 1.005 23 K CB -0.069 32.361 32.500 -0.116 0.000 0.815 23 K HN 0.387 nan 8.250 nan 0.000 0.496 24 V N 1.651 121.488 119.914 -0.128 0.000 2.670 24 V HA 0.134 4.254 4.120 0.000 0.000 0.258 24 V C -2.710 173.406 176.094 0.036 0.000 0.906 24 V CA -1.312 60.910 62.300 -0.130 0.000 0.887 24 V CB 1.301 33.033 31.823 -0.153 0.000 1.059 24 V HN -0.056 nan 8.190 nan 0.000 0.484 25 P HA 0.259 nan 4.420 nan 0.000 0.244 25 P C 0.733 177.956 177.300 -0.127 0.000 1.769 25 P CA 0.221 63.279 63.100 -0.070 0.000 1.102 25 P CB 0.666 32.285 31.700 -0.135 0.000 1.937 26 A N 3.124 125.946 122.820 0.004 0.000 2.327 26 A HA 0.192 4.512 4.320 0.000 0.000 0.228 26 A C 0.695 178.209 177.584 -0.116 0.000 1.275 26 A CA -0.126 51.906 52.037 -0.009 0.000 0.875 26 A CB -1.014 18.040 19.000 0.090 0.000 0.925 26 A HN 0.443 nan 8.150 nan 0.000 0.493 27 L N -1.680 119.417 121.223 -0.210 0.000 0.728 27 L HA -0.348 3.992 4.340 0.000 0.000 0.357 27 L C 1.052 177.878 176.870 -0.074 0.000 1.089 27 L CA 1.839 56.572 54.840 -0.179 0.000 1.221 27 L CB -0.439 41.489 42.059 -0.219 0.000 0.123 27 L HN 0.692 nan 8.230 nan 0.000 0.126 28 K N 0.414 120.791 120.400 -0.039 0.000 3.184 28 K HA -0.260 4.060 4.320 0.000 0.000 0.301 28 K C 0.974 177.560 176.600 -0.022 0.000 1.170 28 K CA 1.375 57.653 56.287 -0.015 0.000 0.897 28 K CB -1.966 30.534 32.500 -0.001 0.000 1.218 28 K HN 1.775 nan 8.250 nan 0.000 0.441 29 G N 0.230 109.007 108.800 -0.037 0.000 2.422 29 G HA2 -0.245 3.715 3.960 0.000 0.000 0.301 29 G HA3 -0.245 3.715 3.960 0.000 0.000 0.301 29 G C 0.239 175.112 174.900 -0.045 0.000 0.981 29 G CA 0.777 45.852 45.100 -0.041 0.000 0.994 29 G HN 0.748 nan 8.290 nan 0.000 0.514 30 A N -0.398 122.397 122.820 -0.042 0.000 2.246 30 A HA 0.841 5.161 4.320 0.000 0.000 0.291 30 A C -0.113 177.402 177.584 -0.114 0.000 1.103 30 A CA -0.579 51.432 52.037 -0.043 0.000 0.844 30 A CB 0.656 19.658 19.000 0.003 0.000 1.136 30 A HN 0.141 nan 8.150 nan 0.000 0.500 31 P HA 0.174 nan 4.420 nan 0.000 0.221 31 P C -0.591 176.164 177.300 -0.909 0.000 1.155 31 P CA 1.033 63.819 63.100 -0.523 0.000 0.812 31 P CB 0.070 31.511 31.700 -0.431 0.000 0.801 32 F N -2.619 117.353 119.950 0.038 0.000 2.745 32 F HA 0.619 5.146 4.527 0.000 0.000 0.316 32 F C -0.049 175.783 175.800 0.052 0.000 1.155 32 F CA -1.082 56.950 58.000 0.055 0.000 0.937 32 F CB 1.261 40.293 39.000 0.053 0.000 1.361 32 F HN -0.542 nan 8.300 nan 0.000 0.472 33 R N 0.700 121.366 120.500 0.277 0.000 2.651 33 R HA 0.478 4.818 4.340 0.000 0.000 0.278 33 R C -1.466 174.933 176.300 0.165 0.000 1.010 33 R CA -0.719 55.477 56.100 0.159 0.000 0.896 33 R CB 2.070 32.411 30.300 0.069 0.000 1.211 33 R HN 0.702 nan 8.270 nan 0.000 0.456 34 R N 1.756 122.335 120.500 0.132 0.000 2.349 34 R HA 0.683 5.023 4.340 0.000 0.000 0.299 34 R C -0.749 175.567 176.300 0.027 0.000 1.027 34 R CA -0.106 56.055 56.100 0.102 0.000 0.958 34 R CB 1.323 31.644 30.300 0.036 0.000 1.047 34 R HN 0.840 nan 8.270 nan 0.000 0.468 35 G N 1.211 110.014 108.800 0.005 0.000 2.687 35 G HA2 0.476 4.436 3.960 0.000 0.000 0.291 35 G HA3 0.476 4.436 3.960 0.000 0.000 0.291 35 G C -1.729 173.157 174.900 -0.023 0.000 1.420 35 G CA -0.467 44.628 45.100 -0.008 0.000 0.796 35 G HN 0.434 nan 8.290 nan 0.000 0.485 36 V N -0.408 119.502 119.914 -0.007 0.000 2.680 36 V HA 0.417 4.537 4.120 0.000 0.000 0.309 36 V C 0.468 176.578 176.094 0.026 0.000 1.052 36 V CA -0.729 61.576 62.300 0.008 0.000 0.908 36 V CB 1.271 33.103 31.823 0.014 0.000 1.001 36 V HN 1.041 nan 8.190 nan 0.000 0.431 37 C N 2.423 121.743 119.300 0.034 0.000 2.827 37 C HA 0.531 4.991 4.460 0.000 0.000 0.287 37 C C 1.717 176.726 174.990 0.031 0.000 1.497 37 C CA 0.330 59.361 59.018 0.021 0.000 2.161 37 C CB 0.601 28.345 27.740 0.007 0.000 2.120 37 C HN 1.106 nan 8.230 nan 0.000 0.676 38 T N -1.648 112.907 114.554 0.003 0.000 3.824 38 T HA 0.057 4.407 4.350 0.000 0.000 0.274 38 T C -0.688 173.994 174.700 -0.030 0.000 0.906 38 T CA 0.015 62.117 62.100 0.003 0.000 1.170 38 T CB -0.043 68.836 68.868 0.017 0.000 1.047 38 T HN 0.369 nan 8.240 nan 0.000 0.421 39 V N 3.372 123.275 119.914 -0.019 0.000 2.276 39 V HA 0.461 4.581 4.120 0.000 0.000 0.268 39 V C -0.194 175.888 176.094 -0.021 0.000 1.032 39 V CA -0.700 61.587 62.300 -0.022 0.000 0.810 39 V CB 1.150 32.967 31.823 -0.010 0.000 1.060 39 V HN 0.310 nan 8.190 nan 0.000 0.446 40 V N 5.659 125.559 119.914 -0.023 0.000 2.302 40 V HA 0.158 4.278 4.120 0.000 0.000 0.244 40 V C 1.095 177.188 176.094 -0.002 0.000 1.160 40 V CA 0.423 62.714 62.300 -0.014 0.000 1.127 40 V CB -0.377 31.460 31.823 0.022 0.000 1.253 40 V HN 0.800 nan 8.190 nan 0.000 0.496 41 R N 2.595 123.086 120.500 -0.014 0.000 2.502 41 R HA 0.515 4.856 4.340 0.000 0.000 0.188 41 R C -0.183 176.115 176.300 -0.004 0.000 1.063 41 R CA -0.312 55.785 56.100 -0.005 0.000 1.174 41 R CB 0.902 31.201 30.300 -0.003 0.000 1.531 41 R HN 0.514 nan 8.270 nan 0.000 0.525 42 T N 0.200 114.755 114.554 0.001 0.000 3.041 42 T HA 0.447 4.797 4.350 0.000 0.000 0.321 42 T C -1.554 173.155 174.700 0.015 0.000 1.184 42 T CA -0.584 61.520 62.100 0.006 0.000 1.050 42 T CB 1.742 70.618 68.868 0.013 0.000 1.159 42 T HN 0.256 nan 8.240 nan 0.000 0.469 43 V N 2.081 122.010 119.914 0.026 0.000 3.141 43 V HA 0.860 4.980 4.120 0.000 0.000 0.312 43 V C -0.052 176.066 176.094 0.039 0.000 1.157 43 V CA -1.034 61.286 62.300 0.034 0.000 1.041 43 V CB 2.389 34.241 31.823 0.048 0.000 1.071 43 V HN 1.039 nan 8.190 nan 0.000 0.441 44 T N -0.145 114.429 114.554 0.034 0.000 2.824 44 T HA 0.675 5.025 4.350 0.000 0.000 0.282 44 T C -2.722 171.996 174.700 0.030 0.000 0.993 44 T CA -1.989 60.130 62.100 0.031 0.000 0.967 44 T CB 1.653 70.535 68.868 0.023 0.000 0.960 44 T HN 0.425 nan 8.240 nan 0.000 0.441 45 P HA 0.192 nan 4.420 nan 0.000 0.271 45 P C 0.035 177.346 177.300 0.017 0.000 1.233 45 P CA -0.504 62.610 63.100 0.023 0.000 0.795 45 P CB 0.533 32.246 31.700 0.021 0.000 0.936 46 K N 0.548 120.955 120.400 0.012 0.000 2.632 46 K HA 0.179 4.499 4.320 0.000 0.000 0.267 46 K C 1.318 177.922 176.600 0.008 0.000 1.028 46 K CA -0.502 55.791 56.287 0.010 0.000 1.045 46 K CB 0.188 32.692 32.500 0.007 0.000 1.400 46 K HN 0.164 nan 8.250 nan 0.000 0.522 47 K N -0.537 119.867 120.400 0.006 0.000 2.298 47 K HA -0.247 4.073 4.320 0.000 0.000 0.206 47 K C -1.146 175.457 176.600 0.005 0.000 0.807 47 K CA 2.487 58.777 56.287 0.005 0.000 1.023 47 K CB -1.241 31.261 32.500 0.003 0.000 1.086 47 K HN 0.546 nan 8.250 nan 0.000 0.566 48 P HA 0.248 nan 4.420 nan 0.000 0.305 48 P C -1.107 176.197 177.300 0.007 0.000 1.600 48 P CA -0.013 63.090 63.100 0.005 0.000 1.319 48 P CB 0.425 32.127 31.700 0.004 0.000 1.608 49 N N -0.649 118.056 118.700 0.008 0.000 2.457 49 N HA 0.537 5.277 4.740 0.000 0.000 0.290 49 N C -1.172 174.347 175.510 0.014 0.000 1.232 49 N CA -0.610 52.446 53.050 0.011 0.000 0.852 49 N CB 1.642 40.136 38.487 0.011 0.000 1.313 49 N HN -0.190 nan 8.380 nan 0.000 0.522 50 S N 0.050 115.760 115.700 0.016 0.000 2.546 50 S HA 0.791 5.261 4.470 0.000 0.000 0.272 50 S C -1.983 172.631 174.600 0.023 0.000 1.140 50 S CA -0.306 57.905 58.200 0.018 0.000 0.920 50 S CB 1.211 64.420 63.200 0.014 0.000 1.083 50 S HN 0.815 nan 8.310 nan 0.000 0.476 51 A N 3.545 126.381 122.820 0.027 0.000 2.544 51 A HA 0.311 4.631 4.320 0.000 0.000 0.300 51 A C -1.679 175.928 177.584 0.038 0.000 0.963 51 A CA -0.841 51.215 52.037 0.032 0.000 0.771 51 A CB -0.025 18.999 19.000 0.039 0.000 1.125 51 A HN 0.858 nan 8.150 nan 0.000 0.377 52 L N 2.742 123.984 121.223 0.033 0.000 2.536 52 L HA 0.241 4.581 4.340 0.000 0.000 0.282 52 L C 0.578 177.474 176.870 0.044 0.000 1.147 52 L CA -0.198 54.662 54.840 0.032 0.000 0.936 52 L CB -0.298 41.774 42.059 0.022 0.000 1.279 52 L HN 0.601 nan 8.230 nan 0.000 0.461 53 R N 2.676 123.214 120.500 0.063 0.000 2.296 53 R HA 0.150 4.490 4.340 0.000 0.000 0.323 53 R C -0.281 176.027 176.300 0.014 0.000 1.067 53 R CA -0.396 55.766 56.100 0.102 0.000 0.946 53 R CB 0.167 30.580 30.300 0.188 0.000 0.991 53 R HN 0.204 nan 8.270 nan 0.000 0.448 54 K N 1.722 122.066 120.400 -0.095 0.000 2.383 54 K HA 0.276 4.596 4.320 0.000 0.000 0.286 54 K C -0.452 175.952 176.600 -0.327 0.000 1.051 54 K CA 0.030 56.206 56.287 -0.186 0.000 0.974 54 K CB 0.814 33.194 32.500 -0.200 0.000 0.968 54 K HN 0.208 nan 8.250 nan 0.000 0.475 55 V N 1.107 120.904 119.914 -0.195 0.000 3.078 55 V HA 0.829 4.949 4.120 0.000 0.000 0.311 55 V C -1.150 174.869 176.094 -0.124 0.000 1.138 55 V CA -1.076 61.131 62.300 -0.155 0.000 1.007 55 V CB 2.294 34.098 31.823 -0.032 0.000 1.045 55 V HN 0.772 nan 8.190 nan 0.000 0.432 56 A N 2.685 125.448 122.820 -0.095 0.000 2.422 56 A HA 0.800 5.120 4.320 0.000 0.000 0.302 56 A C -0.752 176.818 177.584 -0.023 0.000 1.041 56 A CA -0.775 51.225 52.037 -0.062 0.000 0.708 56 A CB 1.565 20.516 19.000 -0.083 0.000 1.257 56 A HN 0.578 nan 8.150 nan 0.000 0.414 57 K N 0.416 120.808 120.400 -0.012 0.000 2.219 57 K HA 0.562 4.882 4.320 0.000 0.000 0.258 57 K C -0.552 176.047 176.600 -0.002 0.000 1.008 57 K CA -0.098 56.189 56.287 -0.000 0.000 0.928 57 K CB 1.249 33.751 32.500 0.003 0.000 0.983 57 K HN 0.514 nan 8.250 nan 0.000 0.484 58 V N 1.616 121.529 119.914 -0.002 0.000 2.711 58 V HA 0.271 4.391 4.120 0.000 0.000 0.304 58 V C -0.495 175.599 176.094 0.000 0.000 1.097 58 V CA -1.058 61.241 62.300 -0.003 0.000 0.906 58 V CB 1.928 33.741 31.823 -0.016 0.000 1.015 58 V HN 0.678 nan 8.190 nan 0.000 0.427 59 R N 4.459 124.965 120.500 0.008 0.000 2.254 59 R HA 0.629 4.969 4.340 0.000 0.000 0.318 59 R C -1.046 175.263 176.300 0.014 0.000 1.031 59 R CA -0.233 55.874 56.100 0.012 0.000 0.905 59 R CB 0.661 30.968 30.300 0.012 0.000 1.050 59 R HN 0.594 nan 8.270 nan 0.000 0.456 60 L N 3.344 124.587 121.223 0.033 0.000 2.358 60 L HA 0.318 4.658 4.340 0.000 0.000 0.268 60 L C 1.600 178.496 176.870 0.042 0.000 1.032 60 L CA -0.130 54.733 54.840 0.038 0.000 0.805 60 L CB 1.645 43.739 42.059 0.058 0.000 1.253 60 L HN 1.026 nan 8.230 nan 0.000 0.452 61 T N -2.835 111.739 114.554 0.033 0.000 2.821 61 T HA -0.132 4.218 4.350 0.000 0.000 0.267 61 T C 1.491 176.223 174.700 0.054 0.000 1.046 61 T CA 1.217 63.334 62.100 0.029 0.000 1.139 61 T CB -0.328 68.554 68.868 0.022 0.000 0.871 61 T HN 0.617 nan 8.240 nan 0.000 0.454 62 S N 1.140 116.885 115.700 0.075 0.000 2.805 62 S HA 0.310 4.780 4.470 0.000 0.000 0.230 62 S C 1.829 176.558 174.600 0.215 0.000 0.968 62 S CA 0.331 58.601 58.200 0.117 0.000 0.976 62 S CB -1.458 61.785 63.200 0.072 0.000 0.787 62 S HN 1.347 nan 8.310 nan 0.000 0.533 63 G N -0.389 108.493 108.800 0.136 0.000 2.168 63 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 63 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 63 G C -0.208 174.726 174.900 0.057 0.000 0.997 63 G CA 0.500 45.650 45.100 0.083 0.000 0.708 63 G HN 0.604 nan 8.290 nan 0.000 0.520 64 Y N 0.241 120.527 120.300 -0.023 0.000 2.361 64 Y HA 0.583 5.133 4.550 0.000 0.000 0.332 64 Y C 0.275 176.148 175.900 -0.046 0.000 1.101 64 Y CA -1.003 57.077 58.100 -0.033 0.000 1.137 64 Y CB 1.579 40.011 38.460 -0.047 0.000 1.207 64 Y HN 0.125 nan 8.280 nan 0.000 0.463 65 E N 2.517 122.740 120.200 0.039 0.000 2.102 65 E HA 0.532 4.882 4.350 0.000 0.000 0.263 65 E C -1.231 175.388 176.600 0.031 0.000 0.894 65 E CA -0.555 55.855 56.400 0.015 0.000 0.746 65 E CB 1.114 30.803 29.700 -0.017 0.000 1.129 65 E HN 0.381 nan 8.360 nan 0.000 0.416 66 V N -0.415 119.501 119.914 0.003 0.000 3.049 66 V HA 0.654 4.774 4.120 0.000 0.000 0.309 66 V C -0.134 175.955 176.094 -0.010 0.000 1.148 66 V CA -0.999 61.295 62.300 -0.010 0.000 0.990 66 V CB 2.194 33.942 31.823 -0.126 0.000 1.039 66 V HN 0.442 nan 8.190 nan 0.000 0.430 67 T N 3.417 117.996 114.554 0.043 0.000 2.761 67 T HA 0.718 5.068 4.350 0.000 0.000 0.296 67 T C 0.214 174.973 174.700 0.099 0.000 0.934 67 T CA 0.556 62.691 62.100 0.059 0.000 1.091 67 T CB 0.835 69.748 68.868 0.075 0.000 0.896 67 T HN 1.427 nan 8.240 nan 0.000 0.515 68 A N 3.408 126.271 122.820 0.072 0.000 2.356 68 A HA 0.706 5.026 4.320 0.000 0.000 0.323 68 A C -1.126 176.510 177.584 0.087 0.000 1.119 68 A CA -0.809 51.300 52.037 0.120 0.000 0.790 68 A CB 0.909 19.966 19.000 0.094 0.000 1.273 68 A HN 0.784 nan 8.150 nan 0.000 0.452 69 Y N 0.791 121.054 120.300 -0.062 0.000 2.307 69 Y HA 0.596 5.146 4.550 0.000 0.000 0.324 69 Y C -0.215 175.595 175.900 -0.151 0.000 1.238 69 Y CA -0.395 57.599 58.100 -0.178 0.000 1.280 69 Y CB 0.822 39.021 38.460 -0.436 0.000 1.248 69 Y HN 0.471 nan 8.280 nan 0.000 0.508 70 I N 8.262 128.269 120.570 -0.939 0.000 2.460 70 I HA 0.269 4.439 4.170 0.000 0.000 0.277 70 I C -2.339 173.370 176.117 -0.680 0.000 1.057 70 I CA -2.063 58.873 61.300 -0.607 0.000 1.179 70 I CB 0.974 38.602 38.000 -0.619 0.000 1.329 70 I HN 0.438 nan 8.210 nan 0.000 0.478 71 P HA 0.375 nan 4.420 nan 0.000 0.274 71 P C 0.137 177.486 177.300 0.082 0.000 1.231 71 P CA 0.502 63.768 63.100 0.277 0.000 0.790 71 P CB 1.599 33.661 31.700 0.603 0.000 0.951 72 G N 1.345 110.111 108.800 -0.057 0.000 2.440 72 G HA2 -0.114 3.846 3.960 0.000 0.000 0.684 72 G HA3 -0.114 3.846 3.960 0.000 0.000 0.684 72 G C 0.334 175.131 174.900 -0.173 0.000 1.309 72 G CA -0.478 44.441 45.100 -0.303 0.000 0.931 72 G HN 0.381 nan 8.290 nan 0.000 0.612 73 E N -0.066 120.023 120.200 -0.185 0.000 1.998 73 E HA 0.135 4.485 4.350 0.000 0.000 0.196 73 E C 1.556 178.131 176.600 -0.041 0.000 1.003 73 E CA 1.779 58.122 56.400 -0.096 0.000 0.829 73 E CB -0.472 29.174 29.700 -0.090 0.000 0.777 73 E HN 1.174 nan 8.360 nan 0.000 0.460 74 G N 0.317 109.099 108.800 -0.030 0.000 2.571 74 G HA2 0.474 4.434 3.960 0.000 0.000 0.304 74 G HA3 0.474 4.434 3.960 0.000 0.000 0.304 74 G C -0.600 174.321 174.900 0.035 0.000 1.314 74 G CA -0.526 44.571 45.100 -0.004 0.000 0.975 74 G HN 0.239 nan 8.290 nan 0.000 0.485 75 H N -0.471 118.564 119.070 -0.058 0.000 3.315 75 H HA 0.535 5.091 4.556 0.000 0.000 0.280 75 H C -0.660 174.649 175.328 -0.032 0.000 1.664 75 H CA -0.652 55.370 56.048 -0.045 0.000 1.531 75 H CB 1.609 31.338 29.762 -0.055 0.000 1.673 75 H HN 0.503 nan 8.280 nan 0.000 0.857 76 N N 0.333 119.046 118.700 0.023 0.000 2.595 76 N HA 0.146 4.886 4.740 0.000 0.000 0.291 76 N C -1.274 174.293 175.510 0.094 0.000 1.706 76 N CA -0.223 52.806 53.050 -0.035 0.000 0.867 76 N CB -0.081 38.407 38.487 0.001 0.000 1.414 76 N HN 0.387 nan 8.380 nan 0.000 0.492 77 L N 1.014 122.433 121.223 0.328 0.000 2.272 77 L HA 0.409 4.749 4.340 0.000 0.000 0.289 77 L C 0.516 177.457 176.870 0.118 0.000 1.032 77 L CA -0.448 54.525 54.840 0.222 0.000 0.810 77 L CB 1.461 43.635 42.059 0.192 0.000 1.205 77 L HN 0.045 nan 8.230 nan 0.000 0.422 78 Q N 1.229 121.053 119.800 0.040 0.000 2.448 78 Q HA 0.174 4.514 4.340 0.000 0.000 0.192 78 Q C 0.767 176.732 176.000 -0.057 0.000 1.001 78 Q CA -0.678 55.116 55.803 -0.016 0.000 1.018 78 Q CB 1.263 29.981 28.738 -0.033 0.000 1.290 78 Q HN 0.593 nan 8.270 nan 0.000 0.517 79 E N 0.030 120.133 120.200 -0.162 0.000 2.031 79 E HA -0.201 4.149 4.350 0.000 0.000 0.193 79 E C 0.957 177.411 176.600 -0.243 0.000 0.994 79 E CA 1.147 57.380 56.400 -0.278 0.000 0.800 79 E CB 0.123 29.505 29.700 -0.530 0.000 0.752 79 E HN 0.483 nan 8.360 nan 0.000 0.447 80 H N 0.441 119.513 119.070 0.003 0.000 2.538 80 H HA 0.163 4.719 4.556 0.000 0.000 0.286 80 H C 0.028 175.353 175.328 -0.004 0.000 1.035 80 H CA 0.427 56.473 56.048 -0.004 0.000 1.169 80 H CB -0.261 29.497 29.762 -0.007 0.000 1.417 80 H HN 0.048 nan 8.280 nan 0.000 0.567 81 S N 0.360 116.106 115.700 0.075 0.000 2.565 81 S HA 0.275 4.745 4.470 0.000 0.000 0.276 81 S C 0.520 175.148 174.600 0.046 0.000 1.326 81 S CA -0.751 57.485 58.200 0.060 0.000 1.045 81 S CB 2.065 65.298 63.200 0.055 0.000 0.918 81 S HN -0.033 nan 8.310 nan 0.000 0.505 82 V N 3.526 123.456 119.914 0.027 0.000 2.465 82 V HA 0.522 4.642 4.120 0.000 0.000 0.279 82 V C 0.255 176.397 176.094 0.079 0.000 1.045 82 V CA -0.292 61.995 62.300 -0.021 0.000 0.938 82 V CB 1.271 32.993 31.823 -0.169 0.000 0.986 82 V HN 0.828 nan 8.190 nan 0.000 0.467 83 V N 6.487 126.463 119.914 0.103 0.000 3.155 83 V HA 0.730 4.850 4.120 0.000 0.000 0.313 83 V C -1.357 174.923 176.094 0.311 0.000 1.162 83 V CA -0.872 61.557 62.300 0.215 0.000 1.048 83 V CB 2.367 34.255 31.823 0.110 0.000 1.092 83 V HN 0.717 nan 8.190 nan 0.000 0.447 84 L N 3.601 124.991 121.223 0.278 0.000 2.349 84 L HA 0.639 4.979 4.340 0.000 0.000 0.278 84 L C -0.543 176.434 176.870 0.178 0.000 0.996 84 L CA 0.085 55.065 54.840 0.232 0.000 0.825 84 L CB 1.316 43.414 42.059 0.065 0.000 1.243 84 L HN 0.615 nan 8.230 nan 0.000 0.412 85 I N 4.771 125.466 120.570 0.207 0.000 2.532 85 I HA 0.367 4.537 4.170 0.000 0.000 0.292 85 I C 0.960 177.320 176.117 0.406 0.000 1.014 85 I CA -0.123 61.321 61.300 0.240 0.000 1.340 85 I CB 1.065 39.147 38.000 0.136 0.000 1.422 85 I HN 0.761 nan 8.210 nan 0.000 0.528 86 R N 3.254 124.001 120.500 0.411 0.000 2.541 86 R HA 0.387 4.727 4.340 0.000 0.000 0.332 86 R C 0.315 176.735 176.300 0.199 0.000 0.951 86 R CA 0.077 56.431 56.100 0.424 0.000 1.136 86 R CB 0.512 31.138 30.300 0.543 0.000 1.449 86 R HN 0.790 nan 8.270 nan 0.000 0.531 87 G N -0.161 108.820 108.800 0.302 0.000 3.000 87 G HA2 0.247 4.207 3.960 0.000 0.000 0.686 87 G HA3 0.247 4.207 3.960 0.000 0.000 0.686 87 G C 0.038 174.942 174.900 0.007 0.000 1.114 87 G CA -0.297 44.888 45.100 0.142 0.000 0.902 87 G HN 0.987 nan 8.290 nan 0.000 0.564 88 G N 2.083 110.860 108.800 -0.039 0.000 1.956 88 G HA2 0.514 4.474 3.960 0.000 0.000 0.189 88 G HA3 0.514 4.474 3.960 0.000 0.000 0.189 88 G C -0.070 174.888 174.900 0.098 0.000 1.568 88 G CA -0.024 45.034 45.100 -0.069 0.000 1.002 88 G HN 0.812 nan 8.290 nan 0.000 0.653 89 R N -0.314 120.175 120.500 -0.019 0.000 2.919 89 R HA 0.508 4.848 4.340 0.000 0.000 0.284 89 R C -0.162 176.185 176.300 0.077 0.000 1.104 89 R CA -0.236 55.871 56.100 0.013 0.000 1.207 89 R CB 0.626 30.898 30.300 -0.046 0.000 1.162 89 R HN 0.293 nan 8.270 nan 0.000 0.561 90 V N 1.669 121.586 119.914 0.006 0.000 2.419 90 V HA 0.044 4.164 4.120 0.000 0.000 0.287 90 V C 0.845 176.906 176.094 -0.054 0.000 1.017 90 V CA -0.613 61.646 62.300 -0.069 0.000 0.844 90 V CB 1.323 32.997 31.823 -0.248 0.000 1.011 90 V HN 0.753 nan 8.190 nan 0.000 0.429 91 K N 3.602 123.976 120.400 -0.043 0.000 2.044 91 K HA -0.273 4.047 4.320 0.000 0.000 0.224 91 K C 1.324 177.910 176.600 -0.023 0.000 1.056 91 K CA 2.853 59.123 56.287 -0.030 0.000 0.962 91 K CB -0.005 32.478 32.500 -0.028 0.000 0.730 91 K HN 0.717 nan 8.250 nan 0.000 0.453 92 D N -0.251 120.132 120.400 -0.029 0.000 2.312 92 D HA -0.045 4.595 4.640 0.000 0.000 0.211 92 D C 0.075 176.375 176.300 0.000 0.000 0.964 92 D CA 0.772 54.765 54.000 -0.013 0.000 0.877 92 D CB 0.053 40.847 40.800 -0.010 0.000 0.924 92 D HN 0.268 nan 8.370 nan 0.000 0.515 93 L N 2.058 123.279 121.223 -0.003 0.000 2.321 93 L HA 0.319 4.659 4.340 0.000 0.000 0.272 93 L C -2.363 174.524 176.870 0.028 0.000 1.050 93 L CA -1.871 52.983 54.840 0.024 0.000 0.893 93 L CB 1.085 43.172 42.059 0.046 0.000 1.272 93 L HN -0.380 nan 8.230 nan 0.000 0.435 94 P HA 0.037 nan 4.420 nan 0.000 0.265 94 P C 1.015 178.342 177.300 0.045 0.000 1.187 94 P CA 0.747 63.865 63.100 0.029 0.000 0.766 94 P CB 0.880 32.595 31.700 0.025 0.000 0.820 95 G N 0.741 109.573 108.800 0.053 0.000 2.320 95 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 95 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 95 G C 0.050 175.017 174.900 0.111 0.000 1.033 95 G CA 0.074 45.220 45.100 0.077 0.000 0.620 95 G HN 0.555 nan 8.290 nan 0.000 0.517 96 V N 1.377 121.351 119.914 0.100 0.000 2.432 96 V HA 0.554 4.674 4.120 0.000 0.000 0.271 96 V C 1.238 177.407 176.094 0.125 0.000 1.046 96 V CA 0.340 62.723 62.300 0.139 0.000 0.945 96 V CB 1.280 33.171 31.823 0.113 0.000 0.992 96 V HN 0.414 nan 8.190 nan 0.000 0.471 97 R N 2.579 123.204 120.500 0.208 0.000 2.531 97 R HA 0.287 4.627 4.340 0.000 0.000 0.316 97 R C -1.013 175.127 176.300 -0.266 0.000 0.955 97 R CA 0.026 56.081 56.100 -0.076 0.000 1.120 97 R CB 0.874 30.995 30.300 -0.298 0.000 1.361 97 R HN 0.681 nan 8.270 nan 0.000 0.534 98 Y N -1.184 119.197 120.300 0.135 0.000 2.562 98 Y HA 0.423 4.973 4.550 0.000 0.000 0.345 98 Y C -0.087 175.974 175.900 0.269 0.000 1.045 98 Y CA -1.524 56.684 58.100 0.180 0.000 1.028 98 Y CB 0.820 39.354 38.460 0.124 0.000 1.297 98 Y HN -0.131 nan 8.280 nan 0.000 0.463 99 H N 0.713 119.943 119.070 0.266 0.000 2.525 99 H HA 0.605 5.161 4.556 0.000 0.000 0.340 99 H C -0.543 174.920 175.328 0.225 0.000 1.168 99 H CA -0.758 55.443 56.048 0.256 0.000 1.247 99 H CB 1.219 31.108 29.762 0.213 0.000 1.568 99 H HN 0.564 nan 8.280 nan 0.000 0.536 100 I N 1.364 122.103 120.570 0.281 0.000 2.488 100 I HA 0.150 4.320 4.170 0.000 0.000 0.299 100 I C -0.364 175.860 176.117 0.179 0.000 0.984 100 I CA -0.836 60.571 61.300 0.178 0.000 1.250 100 I CB 1.414 39.457 38.000 0.073 0.000 1.389 100 I HN 0.139 nan 8.210 nan 0.000 0.488 101 V N 6.847 126.833 119.914 0.121 0.000 2.385 101 V HA 0.304 4.424 4.120 0.000 0.000 0.269 101 V C 0.320 176.435 176.094 0.034 0.000 1.043 101 V CA -0.620 61.716 62.300 0.059 0.000 0.906 101 V CB 0.715 32.504 31.823 -0.058 0.000 0.995 101 V HN 0.638 nan 8.190 nan 0.000 0.467 102 R N 3.341 123.881 120.500 0.067 0.000 2.357 102 R HA 0.563 4.903 4.340 0.000 0.000 0.296 102 R C 1.136 177.447 176.300 0.019 0.000 1.052 102 R CA 0.335 56.474 56.100 0.066 0.000 0.988 102 R CB 1.091 31.470 30.300 0.133 0.000 1.025 102 R HN 1.045 nan 8.270 nan 0.000 0.469 103 G N 0.899 109.698 108.800 -0.002 0.000 2.184 103 G HA2 -0.221 3.739 3.960 0.000 0.000 0.206 103 G HA3 -0.221 3.739 3.960 0.000 0.000 0.206 103 G C -0.298 174.540 174.900 -0.103 0.000 0.995 103 G CA -0.395 44.685 45.100 -0.034 0.000 0.651 103 G HN 0.432 nan 8.290 nan 0.000 0.511 104 V N 1.135 120.960 119.914 -0.148 0.000 2.483 104 V HA 0.737 4.857 4.120 0.000 0.000 0.297 104 V C 0.546 176.493 176.094 -0.245 0.000 1.027 104 V CA -0.341 61.751 62.300 -0.347 0.000 0.855 104 V CB 0.499 32.000 31.823 -0.536 0.000 0.995 104 V HN 0.629 nan 8.190 nan 0.000 0.424 105 Y N 1.776 122.066 120.300 -0.017 0.000 2.930 105 Y HA -0.324 4.226 4.550 0.000 0.000 0.464 105 Y C 1.311 177.214 175.900 0.005 0.000 1.220 105 Y CA 0.217 58.314 58.100 -0.005 0.000 2.415 105 Y CB -0.772 37.686 38.460 -0.004 0.000 1.259 105 Y HN 0.614 nan 8.280 nan 0.000 0.637 106 D N 0.625 121.157 120.400 0.219 0.000 2.389 106 D HA 0.042 4.682 4.640 0.000 0.000 0.221 106 D C 0.516 176.874 176.300 0.098 0.000 0.974 106 D CA 1.426 55.498 54.000 0.119 0.000 0.923 106 D CB -0.443 40.411 40.800 0.090 0.000 0.892 106 D HN 0.574 nan 8.370 nan 0.000 0.518 107 A N 0.609 123.491 122.820 0.104 0.000 2.506 107 A HA 0.586 4.906 4.320 0.000 0.000 0.320 107 A C 0.671 178.291 177.584 0.060 0.000 1.424 107 A CA -0.444 51.642 52.037 0.081 0.000 1.044 107 A CB -0.007 19.038 19.000 0.074 0.000 1.140 107 A HN 0.129 nan 8.150 nan 0.000 0.538 108 A N 2.396 125.250 122.820 0.057 0.000 2.455 108 A HA 0.494 4.814 4.320 0.000 0.000 0.244 108 A C 1.337 178.949 177.584 0.046 0.000 1.099 108 A CA 0.417 52.479 52.037 0.041 0.000 0.786 108 A CB -0.326 18.693 19.000 0.032 0.000 1.051 108 A HN 1.385 nan 8.150 nan 0.000 0.508 109 G N -1.199 107.625 108.800 0.040 0.000 2.679 109 G HA2 0.401 4.361 3.960 0.000 0.000 0.158 109 G HA3 0.401 4.361 3.960 0.000 0.000 0.158 109 G C -0.261 174.676 174.900 0.061 0.000 1.702 109 G CA 0.742 45.876 45.100 0.056 0.000 1.041 109 G HN 1.282 nan 8.290 nan 0.000 0.507 110 V N 0.156 120.106 119.914 0.059 0.000 2.569 110 V HA 0.321 4.441 4.120 0.000 0.000 0.301 110 V C -0.445 175.658 176.094 0.015 0.000 1.044 110 V CA -0.990 61.325 62.300 0.026 0.000 0.874 110 V CB 1.706 33.526 31.823 -0.005 0.000 1.002 110 V HN 0.565 nan 8.190 nan 0.000 0.424 111 K N 2.098 122.498 120.400 -0.000 0.000 2.326 111 K HA 0.309 4.629 4.320 0.000 0.000 0.275 111 K C 0.361 176.958 176.600 -0.005 0.000 1.018 111 K CA 0.186 56.472 56.287 -0.001 0.000 0.962 111 K CB 0.260 32.755 32.500 -0.008 0.000 0.953 111 K HN 0.846 nan 8.250 nan 0.000 0.475 112 D N -0.075 120.327 120.400 0.002 0.000 3.006 112 D HA -0.199 4.441 4.640 0.000 0.000 0.208 112 D C -0.286 176.018 176.300 0.007 0.000 1.116 112 D CA 1.003 55.005 54.000 0.003 0.000 0.998 112 D CB -0.298 40.500 40.800 -0.004 0.000 1.124 112 D HN 0.313 nan 8.370 nan 0.000 0.413 113 R N 0.930 121.437 120.500 0.012 0.000 2.404 113 R HA 0.115 4.455 4.340 0.000 0.000 0.315 113 R C 0.440 176.769 176.300 0.048 0.000 1.032 113 R CA 0.621 56.737 56.100 0.027 0.000 0.992 113 R CB 0.403 30.730 30.300 0.045 0.000 0.959 113 R HN 0.287 nan 8.270 nan 0.000 0.428 114 K N 2.997 123.423 120.400 0.044 0.000 2.455 114 K HA 0.161 4.481 4.320 0.000 0.000 0.206 114 K C 0.417 177.046 176.600 0.049 0.000 1.027 114 K CA -0.058 56.254 56.287 0.042 0.000 1.113 114 K CB 0.936 33.453 32.500 0.027 0.000 0.850 114 K HN 0.393 nan 8.250 nan 0.000 0.503 115 K N -0.088 120.356 120.400 0.073 0.000 4.355 115 K HA 0.214 4.534 4.320 0.000 0.000 0.265 115 K C 0.373 177.020 176.600 0.079 0.000 1.289 115 K CA -0.329 56.001 56.287 0.071 0.000 1.755 115 K CB 0.141 32.686 32.500 0.074 0.000 2.770 115 K HN -0.259 nan 8.250 nan 0.000 0.626 116 S N 3.393 119.156 115.700 0.105 0.000 3.797 116 S HA 0.032 4.502 4.470 0.000 0.000 0.187 116 S C 1.028 175.656 174.600 0.047 0.000 1.165 116 S CA 0.201 58.437 58.200 0.059 0.000 1.013 116 S CB -0.610 62.622 63.200 0.054 0.000 1.456 116 S HN 0.236 nan 8.310 nan 0.000 0.442 117 R N 0.922 121.458 120.500 0.061 0.000 2.105 117 R HA -0.094 4.246 4.340 0.000 0.000 0.239 117 R C 2.255 178.556 176.300 0.001 0.000 1.135 117 R CA 1.360 57.499 56.100 0.066 0.000 0.967 117 R CB -0.620 29.712 30.300 0.052 0.000 0.861 117 R HN 0.385 nan 8.270 nan 0.000 0.442 118 S N 1.109 116.786 115.700 -0.039 0.000 2.368 118 S HA -0.152 4.318 4.470 0.000 0.000 0.226 118 S C 0.584 175.115 174.600 -0.116 0.000 1.044 118 S CA 1.477 59.639 58.200 -0.062 0.000 1.062 118 S CB -0.119 63.044 63.200 -0.062 0.000 0.931 118 S HN 0.260 nan 8.310 nan 0.000 0.440 119 K N 0.148 120.404 120.400 -0.240 0.000 2.249 119 K HA 0.367 4.687 4.320 0.000 0.000 0.280 119 K C -0.254 176.029 176.600 -0.529 0.000 1.033 119 K CA -0.100 55.921 56.287 -0.443 0.000 0.946 119 K CB 0.072 32.159 32.500 -0.688 0.000 1.005 119 K HN 0.392 nan 8.250 nan 0.000 0.469 120 Y N -0.631 119.693 120.300 0.040 0.000 4.883 120 Y HA -0.231 4.319 4.550 0.000 0.000 0.252 120 Y C 0.979 176.889 175.900 0.017 0.000 0.990 120 Y CA -0.112 58.009 58.100 0.036 0.000 2.028 120 Y CB -2.001 36.483 38.460 0.040 0.000 1.513 120 Y HN 0.956 nan 8.280 nan 0.000 0.645 121 G N 2.724 111.572 108.800 0.080 0.000 2.020 121 G HA2 -0.096 3.864 3.960 0.000 0.000 0.237 121 G HA3 -0.096 3.864 3.960 0.000 0.000 0.237 121 G C 0.322 175.251 174.900 0.048 0.000 0.652 121 G CA 1.200 46.320 45.100 0.035 0.000 1.014 121 G HN 0.868 nan 8.290 nan 0.000 0.383 122 T N -0.826 113.765 114.554 0.060 0.000 2.779 122 T HA 0.609 4.959 4.350 0.000 0.000 0.280 122 T C 0.331 175.049 174.700 0.030 0.000 0.987 122 T CA -1.213 60.916 62.100 0.049 0.000 0.966 122 T CB 2.233 71.142 68.868 0.067 0.000 0.933 122 T HN 0.235 nan 8.240 nan 0.000 0.442 123 K N 1.913 122.324 120.400 0.018 0.000 2.397 123 K HA 0.090 4.410 4.320 0.000 0.000 0.265 123 K C 0.427 177.035 176.600 0.014 0.000 0.982 123 K CA -0.415 55.878 56.287 0.011 0.000 0.931 123 K CB 0.415 32.919 32.500 0.007 0.000 0.943 123 K HN 0.753 nan 8.250 nan 0.000 0.501 124 K N 3.863 124.269 120.400 0.010 0.000 2.436 124 K HA 0.024 4.344 4.320 0.000 0.000 0.282 124 K C -2.080 174.526 176.600 0.011 0.000 1.044 124 K CA -0.913 55.380 56.287 0.011 0.000 1.028 124 K CB -0.034 32.471 32.500 0.007 0.000 0.919 124 K HN 0.284 nan 8.250 nan 0.000 0.474 125 P HA 0.002 nan 4.420 nan 0.000 0.266 125 P C -1.275 176.030 177.300 0.008 0.000 1.215 125 P CA -0.349 62.758 63.100 0.011 0.000 0.763 125 P CB 0.352 32.060 31.700 0.013 0.000 0.806 126 K N 3.071 123.475 120.400 0.007 0.000 1.948 126 K HA -0.020 4.300 4.320 0.000 0.000 0.231 126 K C 0.662 177.265 176.600 0.005 0.000 1.136 126 K CA 0.097 56.387 56.287 0.005 0.000 1.185 126 K CB -1.081 31.421 32.500 0.004 0.000 1.090 126 K HN 0.528 nan 8.250 nan 0.000 0.302 127 E N 0.975 121.178 120.200 0.005 0.000 2.481 127 E HA 0.213 4.563 4.350 0.000 0.000 0.263 127 E C -0.368 176.234 176.600 0.004 0.000 0.992 127 E CA -0.195 56.208 56.400 0.005 0.000 0.938 127 E CB 0.561 30.264 29.700 0.005 0.000 0.933 127 E HN 0.528 nan 8.360 nan 0.000 0.453 128 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 0.003 0.000 0.836 128 A CB 0.000 19.002 19.000 0.003 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486