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 2ow8_1_m DATA FIRST_RESID 4 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.300 177.300 0.000 0.000 1.155 4 P CA 0.000 63.100 63.100 0.000 0.000 0.800 4 P CB 0.000 31.700 31.700 0.000 0.000 0.726 5 T N -0.065 114.489 114.554 0.000 0.000 2.872 5 T HA -0.053 4.298 4.350 0.000 0.000 0.292 5 T C 1.500 176.200 174.700 0.000 0.000 1.036 5 T CA 0.018 62.118 62.100 0.000 0.000 1.136 5 T CB 0.281 69.150 68.868 0.000 0.000 1.052 5 T HN 0.225 nan 8.240 nan 0.000 0.512 6 I N 2.381 122.951 120.570 0.000 0.000 2.182 6 I HA -0.270 3.900 4.170 0.000 0.000 0.248 6 I C 2.464 178.582 176.117 0.001 0.000 1.073 6 I CA 1.816 63.117 61.300 0.001 0.000 1.335 6 I CB -1.105 36.895 38.000 0.001 0.000 1.031 6 I HN 0.843 nan 8.210 nan 0.000 0.420 7 N N 0.522 119.222 118.700 0.000 0.000 2.027 7 N HA -0.223 4.517 4.740 0.000 0.000 0.185 7 N C 1.801 177.311 175.510 0.000 0.000 1.101 7 N CA 1.697 54.748 53.050 0.000 0.000 0.903 7 N CB -0.711 37.776 38.487 0.000 0.000 1.041 7 N HN 0.388 nan 8.380 nan 0.000 0.430 8 Q N 0.238 120.038 119.800 0.000 0.000 2.321 8 Q HA -0.302 4.038 4.340 0.000 0.000 0.226 8 Q C 2.149 178.149 176.000 0.000 0.000 1.090 8 Q CA 3.056 58.859 55.803 0.000 0.000 0.968 8 Q CB -0.949 27.789 28.738 0.000 0.000 1.036 8 Q HN 0.554 nan 8.270 nan 0.000 0.505 9 L N -0.710 120.513 121.223 0.000 0.000 2.071 9 L HA -0.258 4.082 4.340 0.000 0.000 0.244 9 L C 1.822 178.692 176.870 0.001 0.000 1.107 9 L CA 2.281 57.121 54.840 0.000 0.000 0.838 9 L CB -0.489 41.570 42.059 0.001 0.000 0.936 9 L HN 0.419 nan 8.230 nan 0.000 0.445 10 V N 1.408 121.322 119.914 0.001 0.000 3.272 10 V HA 0.030 4.150 4.120 0.000 0.000 0.361 10 V C 1.993 178.087 176.094 0.001 0.000 1.288 10 V CA 0.654 62.955 62.300 0.001 0.000 1.315 10 V CB -0.732 31.091 31.823 0.001 0.000 1.235 10 V HN 0.581 nan 8.190 nan 0.000 0.465 11 R N -0.467 120.033 120.500 0.001 0.000 2.075 11 R HA 0.010 4.350 4.340 0.000 0.000 0.226 11 R C 1.933 178.233 176.300 0.001 0.000 1.114 11 R CA 1.195 57.295 56.100 0.001 0.000 0.972 11 R CB -0.191 30.109 30.300 0.000 0.000 0.869 11 R HN 0.353 nan 8.270 nan 0.000 0.437 12 K N -0.180 120.220 120.400 0.001 0.000 2.225 12 K HA 0.254 4.574 4.320 0.000 0.000 0.204 12 K C -0.028 176.572 176.600 0.001 0.000 1.047 12 K CA 1.332 57.619 56.287 0.001 0.000 0.970 12 K CB 0.871 33.371 32.500 0.000 0.000 0.939 12 K HN 0.420 nan 8.250 nan 0.000 0.472 13 G N 0.767 109.567 108.800 0.001 0.000 2.409 13 G HA2 -0.046 3.914 3.960 0.000 0.000 0.231 13 G HA3 -0.046 3.914 3.960 0.000 0.000 0.231 13 G C -0.003 174.898 174.900 0.001 0.000 3.185 13 G CA -0.166 44.935 45.100 0.001 0.000 0.941 13 G HN 0.024 nan 8.290 nan 0.000 0.556 14 R N 0.272 120.773 120.500 0.001 0.000 2.305 14 R HA -0.256 4.085 4.340 0.000 0.000 0.226 14 R C 1.149 177.450 176.300 0.001 0.000 1.105 14 R CA 2.982 59.083 56.100 0.001 0.000 0.832 14 R CB -0.476 29.825 30.300 0.001 0.000 0.982 14 R HN 1.043 nan 8.270 nan 0.000 0.391 15 E N -2.661 117.540 120.200 0.001 0.000 7.387 15 E HA -0.090 4.260 4.350 0.000 0.000 0.443 15 E C -1.028 175.573 176.600 0.002 0.000 1.431 15 E CA 1.408 57.809 56.400 0.002 0.000 2.661 15 E CB -0.475 29.225 29.700 0.001 0.000 1.310 15 E HN 0.424 nan 8.360 nan 0.000 0.382 16 K N -1.179 119.222 120.400 0.002 0.000 2.617 16 K HA 0.680 5.000 4.320 0.000 0.000 0.293 16 K C -1.473 175.129 176.600 0.003 0.000 1.034 16 K CA -0.372 55.916 56.287 0.002 0.000 0.884 16 K CB 2.052 34.554 32.500 0.003 0.000 1.541 16 K HN 0.458 nan 8.250 nan 0.000 0.409 17 V N -1.024 118.892 119.914 0.003 0.000 2.735 17 V HA 0.599 4.719 4.120 0.000 0.000 0.310 17 V C -0.026 176.071 176.094 0.004 0.000 1.061 17 V CA -0.987 61.314 62.300 0.003 0.000 0.913 17 V CB 1.692 33.516 31.823 0.002 0.000 1.005 17 V HN 0.689 nan 8.190 nan 0.000 0.428 18 R N 1.766 122.269 120.500 0.004 0.000 2.743 18 R HA 0.572 4.912 4.340 0.000 0.000 0.167 18 R C -0.148 176.156 176.300 0.006 0.000 0.873 18 R CA -0.513 55.591 56.100 0.006 0.000 1.366 18 R CB 0.244 30.547 30.300 0.006 0.000 0.940 18 R HN 0.655 nan 8.270 nan 0.000 0.545 19 K N 0.577 120.982 120.400 0.007 0.000 2.378 19 K HA 0.283 4.603 4.320 0.000 0.000 0.244 19 K C -1.105 175.499 176.600 0.007 0.000 1.039 19 K CA -0.763 55.529 56.287 0.008 0.000 0.863 19 K CB 1.855 34.362 32.500 0.012 0.000 1.326 19 K HN 0.228 nan 8.250 nan 0.000 0.460 20 K N 1.308 121.712 120.400 0.007 0.000 2.562 20 K HA 0.145 4.465 4.320 0.000 0.000 0.206 20 K C -0.508 176.098 176.600 0.009 0.000 1.033 20 K CA -0.089 56.201 56.287 0.004 0.000 1.029 20 K CB 0.859 33.358 32.500 -0.001 0.000 1.393 20 K HN 0.592 nan 8.250 nan 0.000 0.539 21 S N 2.559 118.268 115.700 0.015 0.000 2.806 21 S HA -0.108 4.362 4.470 0.000 0.000 0.334 21 S C 1.227 175.845 174.600 0.031 0.000 1.226 21 S CA 0.296 58.511 58.200 0.026 0.000 1.017 21 S CB 0.443 63.660 63.200 0.028 0.000 0.712 21 S HN 0.596 nan 8.310 nan 0.000 0.491 22 K N 2.979 123.408 120.400 0.047 0.000 2.103 22 K HA 0.016 4.336 4.320 0.000 0.000 0.204 22 K C 0.568 177.230 176.600 0.104 0.000 1.052 22 K CA 0.739 57.065 56.287 0.064 0.000 0.945 22 K CB -0.572 31.974 32.500 0.076 0.000 0.722 22 K HN 0.602 nan 8.250 nan 0.000 0.443 23 V N 4.439 124.427 119.914 0.123 0.000 2.416 23 V HA -0.033 4.087 4.120 0.000 0.000 0.260 23 V C -1.639 174.531 176.094 0.126 0.000 1.018 23 V CA -0.710 61.706 62.300 0.193 0.000 1.120 23 V CB -0.305 31.591 31.823 0.123 0.000 1.081 23 V HN 0.086 nan 8.190 nan 0.000 0.474 24 P HA -0.276 nan 4.420 nan 0.000 0.225 24 P C 1.506 178.804 177.300 -0.004 0.000 0.928 24 P CA 1.926 64.979 63.100 -0.080 0.000 1.055 24 P CB 0.099 31.585 31.700 -0.357 0.000 0.635 25 A N -2.297 120.530 122.820 0.011 0.000 2.234 25 A HA -0.073 4.247 4.320 0.000 0.000 0.216 25 A C 1.036 178.657 177.584 0.062 0.000 1.167 25 A CA 1.176 53.246 52.037 0.054 0.000 0.698 25 A CB -1.172 17.889 19.000 0.101 0.000 0.779 25 A HN 0.263 nan 8.150 nan 0.000 0.475 26 L N -3.390 117.876 121.223 0.072 0.000 5.136 26 L HA -0.267 4.073 4.340 0.000 0.000 0.053 26 L C 0.507 177.385 176.870 0.013 0.000 3.515 26 L CA 1.950 56.818 54.840 0.047 0.000 1.179 26 L CB -1.173 40.900 42.059 0.024 0.000 3.204 26 L HN 0.482 nan 8.230 nan 0.000 1.035 27 K N 0.125 120.516 120.400 -0.016 0.000 4.132 27 K HA 0.052 4.372 4.320 0.000 0.000 0.335 27 K C 0.681 177.208 176.600 -0.122 0.000 1.113 27 K CA 1.468 57.716 56.287 -0.065 0.000 0.999 27 K CB -1.660 30.794 32.500 -0.077 0.000 1.483 27 K HN 1.415 nan 8.250 nan 0.000 0.434 28 G N 0.639 109.385 108.800 -0.090 0.000 3.156 28 G HA2 -0.027 3.933 3.960 0.000 0.000 0.352 28 G HA3 -0.027 3.933 3.960 0.000 0.000 0.352 28 G C 0.342 175.123 174.900 -0.199 0.000 0.772 28 G CA 1.182 46.220 45.100 -0.103 0.000 0.650 28 G HN 1.388 nan 8.290 nan 0.000 0.646 29 A N -1.177 121.444 122.820 -0.332 0.000 2.522 29 A HA 0.623 4.943 4.320 0.000 0.000 0.290 29 A C -2.726 174.364 177.584 -0.824 0.000 1.047 29 A CA -0.940 50.622 52.037 -0.791 0.000 0.935 29 A CB 1.296 19.761 19.000 -0.891 0.000 1.451 29 A HN -0.053 nan 8.150 nan 0.000 0.398 30 P HA 0.336 nan 4.420 nan 0.000 0.249 30 P C -1.135 176.270 177.300 0.176 0.000 1.686 30 P CA 0.682 63.712 63.100 -0.116 0.000 0.873 30 P CB -1.104 30.688 31.700 0.154 0.000 1.828 31 F N -2.667 117.236 119.950 -0.079 0.000 2.656 31 F HA 0.549 5.076 4.527 0.000 0.000 0.317 31 F C -0.418 175.341 175.800 -0.069 0.000 1.016 31 F CA -1.222 56.729 58.000 -0.081 0.000 1.097 31 F CB 0.587 39.556 39.000 -0.052 0.000 1.360 31 F HN -0.242 nan 8.300 nan 0.000 0.593 32 R N 1.131 121.613 120.500 -0.029 0.000 3.720 32 R HA 0.630 4.970 4.340 0.000 0.000 0.258 32 R C -1.311 174.929 176.300 -0.101 0.000 1.014 32 R CA -1.236 54.820 56.100 -0.074 0.000 0.849 32 R CB 1.423 31.646 30.300 -0.129 0.000 1.669 32 R HN 0.806 nan 8.270 nan 0.000 0.399 33 R N -0.715 119.730 120.500 -0.091 0.000 2.589 33 R HA 0.565 4.905 4.340 0.000 0.000 0.293 33 R C -1.001 175.242 176.300 -0.095 0.000 0.963 33 R CA -0.562 55.479 56.100 -0.099 0.000 0.905 33 R CB 2.125 32.428 30.300 0.004 0.000 1.144 33 R HN 0.682 nan 8.270 nan 0.000 0.459 34 G N 1.560 110.294 108.800 -0.110 0.000 2.564 34 G HA2 0.259 4.219 3.960 0.000 0.000 0.282 34 G HA3 0.259 4.219 3.960 0.000 0.000 0.282 34 G C -0.604 174.251 174.900 -0.074 0.000 1.469 34 G CA -0.505 44.545 45.100 -0.082 0.000 1.185 34 G HN 0.383 nan 8.290 nan 0.000 0.585 35 V N 1.451 121.326 119.914 -0.064 0.000 2.678 35 V HA -0.109 4.011 4.120 0.000 0.000 0.304 35 V C 1.600 177.597 176.094 -0.162 0.000 1.086 35 V CA -0.131 62.106 62.300 -0.104 0.000 1.246 35 V CB 0.668 32.402 31.823 -0.149 0.000 0.861 35 V HN 0.853 nan 8.190 nan 0.000 0.491 36 C N 7.048 126.261 119.300 -0.144 0.000 2.887 36 C HA 0.036 4.496 4.460 0.000 0.000 0.392 36 C C 1.959 176.809 174.990 -0.233 0.000 1.191 36 C CA 0.452 59.396 59.018 -0.123 0.000 1.252 36 C CB -2.046 25.666 27.740 -0.046 0.000 1.926 36 C HN 1.131 nan 8.230 nan 0.000 0.589 37 T N 3.358 117.803 114.554 -0.183 0.000 2.453 37 T HA -0.057 4.293 4.350 0.000 0.000 0.243 37 T C 0.452 175.105 174.700 -0.079 0.000 1.254 37 T CA 1.049 63.048 62.100 -0.168 0.000 1.327 37 T CB -0.037 68.789 68.868 -0.071 0.000 0.885 37 T HN 0.463 nan 8.240 nan 0.000 0.391 38 V N 2.214 122.112 119.914 -0.027 0.000 2.443 38 V HA 0.441 4.561 4.120 0.000 0.000 0.293 38 V C 0.004 176.093 176.094 -0.009 0.000 1.021 38 V CA -0.835 61.466 62.300 0.002 0.000 0.848 38 V CB 1.621 33.454 31.823 0.016 0.000 0.998 38 V HN 0.257 nan 8.190 nan 0.000 0.424 39 V N 4.937 124.842 119.914 -0.015 0.000 3.441 39 V HA 0.751 4.871 4.120 0.000 0.000 0.300 39 V C 0.555 176.600 176.094 -0.082 0.000 1.062 39 V CA -0.139 62.126 62.300 -0.058 0.000 1.064 39 V CB 1.393 33.183 31.823 -0.055 0.000 1.197 39 V HN 1.037 nan 8.190 nan 0.000 0.451 40 R N -0.812 119.589 120.500 -0.165 0.000 4.027 40 R HA 0.034 4.374 4.340 0.000 0.000 0.221 40 R C -1.169 175.072 176.300 -0.097 0.000 0.761 40 R CA 0.273 56.294 56.100 -0.133 0.000 0.678 40 R CB -0.678 29.592 30.300 -0.051 0.000 1.629 40 R HN 0.897 nan 8.270 nan 0.000 0.411 41 T N 0.072 114.605 114.554 -0.035 0.000 2.977 41 T HA 0.578 4.928 4.350 0.000 0.000 0.345 41 T C -1.474 173.238 174.700 0.019 0.000 1.562 41 T CA 0.053 62.158 62.100 0.009 0.000 1.090 41 T CB 1.510 70.382 68.868 0.006 0.000 1.383 41 T HN 0.513 nan 8.240 nan 0.000 0.484 42 V N 1.935 121.869 119.914 0.034 0.000 5.269 42 V HA 0.973 5.093 4.120 0.000 0.000 0.294 42 V C -0.851 175.254 176.094 0.019 0.000 1.520 42 V CA 0.326 62.639 62.300 0.022 0.000 0.796 42 V CB 1.801 33.635 31.823 0.017 0.000 1.354 42 V HN 1.238 nan 8.190 nan 0.000 0.438 43 T N 1.350 115.910 114.554 0.008 0.000 3.395 43 T HA 0.638 4.988 4.350 0.000 0.000 0.330 43 T C -2.699 171.996 174.700 -0.008 0.000 1.076 43 T CA -0.611 61.491 62.100 0.003 0.000 1.070 43 T CB 1.531 70.402 68.868 0.004 0.000 1.119 43 T HN 0.578 nan 8.240 nan 0.000 0.462 44 P HA 0.611 nan 4.420 nan 0.000 0.311 44 P C -0.363 176.927 177.300 -0.018 0.000 1.395 44 P CA 0.047 63.132 63.100 -0.026 0.000 0.860 44 P CB 0.417 32.091 31.700 -0.043 0.000 2.148 45 K N -3.839 116.549 120.400 -0.019 0.000 2.441 45 K HA 0.367 4.688 4.320 0.000 0.000 0.288 45 K C -0.125 176.468 176.600 -0.012 0.000 0.692 45 K CA -0.683 55.596 56.287 -0.013 0.000 0.566 45 K CB -0.386 32.107 32.500 -0.012 0.000 1.286 45 K HN 0.045 nan 8.250 nan 0.000 0.371 46 K N 0.070 120.464 120.400 -0.010 0.000 8.640 46 K HA -0.207 4.113 4.320 0.000 0.000 0.409 46 K C -1.458 175.138 176.600 -0.006 0.000 0.538 46 K CA 2.723 59.005 56.287 -0.009 0.000 1.437 46 K CB -2.541 29.952 32.500 -0.011 0.000 0.799 46 K HN 0.755 nan 8.250 nan 0.000 1.060 47 P HA 0.063 nan 4.420 nan 0.000 0.227 47 P C -0.409 176.890 177.300 -0.002 0.000 1.161 47 P CA 1.053 64.151 63.100 -0.004 0.000 0.788 47 P CB 0.185 31.883 31.700 -0.004 0.000 0.822 48 N N 0.177 118.875 118.700 -0.003 0.000 2.609 48 N HA 0.072 4.812 4.740 0.000 0.000 0.268 48 N C -0.917 174.593 175.510 0.000 0.000 1.106 48 N CA -0.118 52.933 53.050 0.000 0.000 0.823 48 N CB 1.279 39.767 38.487 0.002 0.000 1.263 48 N HN -0.221 nan 8.380 nan 0.000 0.533 49 S N 2.053 117.754 115.700 0.002 0.000 4.117 49 S HA 0.487 4.957 4.470 0.000 0.000 0.191 49 S C -0.071 174.533 174.600 0.006 0.000 1.308 49 S CA -0.236 57.966 58.200 0.002 0.000 0.906 49 S CB -0.840 62.361 63.200 0.002 0.000 1.565 49 S HN 0.608 nan 8.310 nan 0.000 0.439 50 A N 2.789 125.613 122.820 0.007 0.000 2.533 50 A HA 0.818 5.138 4.320 0.000 0.000 0.293 50 A C -1.493 176.101 177.584 0.016 0.000 1.228 50 A CA -0.782 51.262 52.037 0.013 0.000 0.689 50 A CB 0.625 19.635 19.000 0.017 0.000 1.303 50 A HN 0.465 nan 8.150 nan 0.000 0.444 51 L N -0.194 121.043 121.223 0.024 0.000 2.358 51 L HA 0.885 5.225 4.340 0.000 0.000 0.268 51 L C -0.144 176.756 176.870 0.050 0.000 1.032 51 L CA -0.134 54.725 54.840 0.031 0.000 0.805 51 L CB 1.208 43.285 42.059 0.030 0.000 1.253 51 L HN 0.776 nan 8.230 nan 0.000 0.452 52 R N -0.308 120.234 120.500 0.071 0.000 2.634 52 R HA 0.442 4.782 4.340 0.000 0.000 0.263 52 R C -1.437 174.970 176.300 0.178 0.000 1.060 52 R CA -1.085 55.094 56.100 0.130 0.000 0.898 52 R CB 0.420 30.804 30.300 0.139 0.000 1.253 52 R HN 0.090 nan 8.270 nan 0.000 0.461 53 K N 1.194 121.710 120.400 0.194 0.000 2.491 53 K HA 0.191 4.511 4.320 0.000 0.000 0.279 53 K C 0.186 176.920 176.600 0.223 0.000 1.026 53 K CA 0.023 56.377 56.287 0.112 0.000 1.070 53 K CB 0.010 32.506 32.500 -0.007 0.000 0.887 53 K HN 0.552 nan 8.250 nan 0.000 0.481 54 V N -0.686 119.297 119.914 0.116 0.000 3.181 54 V HA 0.982 5.102 4.120 0.000 0.000 0.314 54 V C -0.695 175.435 176.094 0.059 0.000 1.173 54 V CA -0.613 61.782 62.300 0.158 0.000 1.052 54 V CB 1.910 33.796 31.823 0.105 0.000 1.123 54 V HN 0.798 nan 8.190 nan 0.000 0.454 55 A N 0.741 123.604 122.820 0.071 0.000 2.574 55 A HA 0.695 5.015 4.320 0.000 0.000 0.298 55 A C -1.355 176.252 177.584 0.038 0.000 0.987 55 A CA -0.726 51.328 52.037 0.029 0.000 0.678 55 A CB 1.064 20.064 19.000 0.001 0.000 1.296 55 A HN 1.023 nan 8.150 nan 0.000 0.420 56 K N -0.001 120.410 120.400 0.019 0.000 2.110 56 K HA 0.691 5.011 4.320 0.000 0.000 0.263 56 K C -0.942 175.662 176.600 0.008 0.000 0.975 56 K CA -0.205 56.094 56.287 0.019 0.000 0.895 56 K CB 1.655 34.165 32.500 0.016 0.000 1.060 56 K HN 0.615 nan 8.250 nan 0.000 0.448 57 V N 4.278 124.203 119.914 0.019 0.000 2.350 57 V HA 0.367 4.487 4.120 0.000 0.000 0.285 57 V C -0.374 175.726 176.094 0.010 0.000 1.014 57 V CA -0.913 61.394 62.300 0.013 0.000 0.831 57 V CB 1.213 33.062 31.823 0.043 0.000 1.000 57 V HN 0.524 nan 8.190 nan 0.000 0.433 58 R N 4.512 124.996 120.500 -0.025 0.000 2.248 58 R HA 0.289 4.629 4.340 0.000 0.000 0.328 58 R C -0.325 175.962 176.300 -0.021 0.000 1.067 58 R CA -0.438 55.653 56.100 -0.016 0.000 0.924 58 R CB 0.391 30.656 30.300 -0.058 0.000 1.013 58 R HN 0.655 nan 8.270 nan 0.000 0.454 59 L N 4.106 125.326 121.223 -0.004 0.000 2.453 59 L HA 0.045 4.385 4.340 0.000 0.000 0.272 59 L C 0.299 177.060 176.870 -0.182 0.000 1.182 59 L CA 0.853 55.640 54.840 -0.088 0.000 0.858 59 L CB 0.968 42.961 42.059 -0.110 0.000 1.120 59 L HN 0.770 nan 8.230 nan 0.000 0.474 60 T N 2.913 117.364 114.554 -0.173 0.000 2.778 60 T HA -0.145 4.205 4.350 0.000 0.000 0.269 60 T C 1.588 176.156 174.700 -0.219 0.000 1.050 60 T CA 2.088 64.094 62.100 -0.157 0.000 1.137 60 T CB -0.020 68.770 68.868 -0.130 0.000 0.860 60 T HN 0.736 nan 8.240 nan 0.000 0.468 61 S N -0.160 115.295 115.700 -0.408 0.000 2.605 61 S HA 0.421 4.891 4.470 0.000 0.000 0.217 61 S C 1.192 175.499 174.600 -0.487 0.000 0.958 61 S CA 0.298 58.224 58.200 -0.455 0.000 0.919 61 S CB 0.311 63.187 63.200 -0.540 0.000 0.780 61 S HN 0.790 nan 8.310 nan 0.000 0.507 62 G N 1.033 109.597 108.800 -0.393 0.000 2.526 62 G HA2 -0.194 3.766 3.960 0.000 0.000 0.225 62 G HA3 -0.194 3.766 3.960 0.000 0.000 0.225 62 G C -0.229 174.785 174.900 0.190 0.000 1.120 62 G CA -0.458 44.586 45.100 -0.094 0.000 0.904 62 G HN 0.531 nan 8.290 nan 0.000 0.498 63 Y N -0.990 119.316 120.300 0.009 0.000 3.258 63 Y HA 0.680 5.230 4.550 0.000 0.000 0.311 63 Y C 1.345 177.250 175.900 0.008 0.000 1.587 63 Y CA -0.465 57.639 58.100 0.007 0.000 0.925 63 Y CB 0.572 39.034 38.460 0.003 0.000 1.323 63 Y HN 0.166 nan 8.280 nan 0.000 0.719 64 E N 0.011 120.339 120.200 0.214 0.000 2.801 64 E HA 0.124 4.474 4.350 0.000 0.000 0.212 64 E C -0.083 176.564 176.600 0.079 0.000 0.963 64 E CA -0.016 56.448 56.400 0.105 0.000 1.247 64 E CB -0.893 28.852 29.700 0.075 0.000 1.076 64 E HN 0.433 nan 8.360 nan 0.000 0.504 65 V N 1.167 121.142 119.914 0.102 0.000 3.772 65 V HA 0.146 4.266 4.120 0.000 0.000 0.283 65 V C 0.495 176.620 176.094 0.050 0.000 1.262 65 V CA 0.622 62.965 62.300 0.073 0.000 1.364 65 V CB -0.528 31.351 31.823 0.093 0.000 1.119 65 V HN 0.452 nan 8.190 nan 0.000 0.505 66 T N -1.072 113.508 114.554 0.043 0.000 2.886 66 T HA 0.890 5.240 4.350 0.000 0.000 0.292 66 T C -0.498 174.248 174.700 0.076 0.000 1.012 66 T CA 0.013 62.140 62.100 0.045 0.000 0.982 66 T CB 1.460 70.342 68.868 0.023 0.000 1.018 66 T HN 2.090 nan 8.240 nan 0.000 0.451 67 A N 1.985 124.864 122.820 0.099 0.000 2.564 67 A HA 0.830 5.150 4.320 0.000 0.000 0.288 67 A C -1.988 175.719 177.584 0.205 0.000 1.164 67 A CA -1.023 51.107 52.037 0.155 0.000 0.712 67 A CB 1.341 20.426 19.000 0.143 0.000 1.303 67 A HN 1.012 nan 8.150 nan 0.000 0.418 68 Y N -0.104 120.255 120.300 0.099 0.000 2.509 68 Y HA 0.733 5.283 4.550 0.000 0.000 0.341 68 Y C -0.844 175.117 175.900 0.102 0.000 1.038 68 Y CA -1.494 56.667 58.100 0.101 0.000 1.089 68 Y CB 1.323 39.870 38.460 0.145 0.000 1.241 68 Y HN 0.501 nan 8.280 nan 0.000 0.468 69 I N 8.523 128.709 120.570 -0.639 0.000 2.347 69 I HA 0.258 4.428 4.170 0.000 0.000 0.283 69 I C -1.731 173.638 176.117 -1.246 0.000 1.058 69 I CA -1.904 58.989 61.300 -0.678 0.000 1.202 69 I CB 1.527 39.364 38.000 -0.272 0.000 1.386 69 I HN 0.553 nan 8.210 nan 0.000 0.475 70 P HA -0.075 nan 4.420 nan 0.000 0.215 70 P C 1.358 178.588 177.300 -0.117 0.000 1.157 70 P CA 1.027 63.834 63.100 -0.489 0.000 0.856 70 P CB 0.402 32.032 31.700 -0.117 0.000 0.786 71 G N -0.297 108.472 108.800 -0.052 0.000 2.887 71 G HA2 -0.104 3.856 3.960 0.000 0.000 0.189 71 G HA3 -0.104 3.856 3.960 0.000 0.000 0.189 71 G C 0.470 175.385 174.900 0.025 0.000 1.467 71 G CA 1.333 46.450 45.100 0.028 0.000 0.818 71 G HN 0.346 nan 8.290 nan 0.000 0.641 72 E N -3.604 116.614 120.200 0.030 0.000 0.626 72 E HA 0.313 4.663 4.350 0.000 0.000 0.131 72 E C 0.614 177.274 176.600 0.099 0.000 2.466 72 E CA -0.276 56.161 56.400 0.062 0.000 1.457 72 E CB -0.793 28.940 29.700 0.056 0.000 0.705 72 E HN 0.644 nan 8.360 nan 0.000 0.881 73 G N 3.328 112.174 108.800 0.076 0.000 2.246 73 G HA2 -0.277 3.683 3.960 0.000 0.000 0.296 73 G HA3 -0.277 3.683 3.960 0.000 0.000 0.296 73 G C 0.709 175.582 174.900 -0.046 0.000 0.505 73 G CA 1.447 46.557 45.100 0.015 0.000 1.301 73 G HN 0.491 nan 8.290 nan 0.000 0.412 74 H N 1.925 120.979 119.070 -0.027 0.000 3.479 74 H HA -0.146 4.410 4.556 0.000 0.000 0.303 74 H C 1.350 176.658 175.328 -0.034 0.000 0.983 74 H CA 1.852 57.876 56.048 -0.041 0.000 0.975 74 H CB -0.238 29.502 29.762 -0.037 0.000 1.701 74 H HN 0.607 nan 8.280 nan 0.000 1.018 75 N N -0.588 117.843 118.700 -0.448 0.000 2.627 75 N HA -0.010 4.730 4.740 0.000 0.000 0.389 75 N C 0.438 175.882 175.510 -0.110 0.000 0.580 75 N CA 0.442 53.337 53.050 -0.257 0.000 1.927 75 N CB 0.295 38.735 38.487 -0.078 0.000 0.888 75 N HN 0.401 nan 8.380 nan 0.000 2.000 76 L N -0.187 121.072 121.223 0.061 0.000 2.603 76 L HA 0.657 4.997 4.340 0.000 0.000 0.173 76 L C -0.271 176.690 176.870 0.152 0.000 1.087 76 L CA -0.198 54.693 54.840 0.085 0.000 1.011 76 L CB -0.833 41.268 42.059 0.070 0.000 1.695 76 L HN 0.615 nan 8.230 nan 0.000 0.494 77 Q N -2.346 117.518 119.800 0.107 0.000 2.394 77 Q HA 0.419 4.759 4.340 0.000 0.000 0.273 77 Q C 0.272 176.323 176.000 0.084 0.000 1.089 77 Q CA -0.310 55.552 55.803 0.099 0.000 0.812 77 Q CB 1.289 30.076 28.738 0.082 0.000 1.353 77 Q HN 0.775 nan 8.270 nan 0.000 0.438 78 E N 0.209 120.449 120.200 0.067 0.000 3.083 78 E HA -0.437 3.913 4.350 0.000 0.000 0.249 78 E C 0.054 176.705 176.600 0.084 0.000 0.926 78 E CA 2.207 58.647 56.400 0.066 0.000 1.459 78 E CB -0.943 28.805 29.700 0.081 0.000 1.494 78 E HN 0.759 nan 8.360 nan 0.000 0.424 79 H N 1.701 120.787 119.070 0.027 0.000 2.818 79 H HA 0.400 4.956 4.556 0.000 0.000 0.269 79 H C -0.737 174.609 175.328 0.030 0.000 1.277 79 H CA 0.267 56.332 56.048 0.028 0.000 1.290 79 H CB 0.317 30.093 29.762 0.024 0.000 1.479 79 H HN 0.379 nan 8.280 nan 0.000 0.507 80 S N 3.143 118.910 115.700 0.112 0.000 4.333 80 S HA 0.547 5.017 4.470 0.000 0.000 0.203 80 S C -0.020 174.613 174.600 0.054 0.000 1.107 80 S CA 0.148 58.426 58.200 0.130 0.000 1.753 80 S CB 0.753 64.003 63.200 0.083 0.000 1.009 80 S HN 0.435 nan 8.310 nan 0.000 0.779 81 V N -1.438 118.507 119.914 0.052 0.000 3.098 81 V HA 0.974 5.094 4.120 0.000 0.000 0.294 81 V C -0.969 175.203 176.094 0.130 0.000 1.351 81 V CA -0.607 61.737 62.300 0.073 0.000 0.999 81 V CB 1.074 32.968 31.823 0.117 0.000 1.104 81 V HN 0.751 nan 8.190 nan 0.000 0.438 82 V N 2.366 122.361 119.914 0.135 0.000 3.252 82 V HA 0.658 4.778 4.120 0.000 0.000 0.294 82 V C -2.050 173.774 176.094 -0.450 0.000 1.661 82 V CA -0.480 61.850 62.300 0.050 0.000 1.030 82 V CB 2.200 34.017 31.823 -0.011 0.000 1.131 82 V HN 1.321 nan 8.190 nan 0.000 0.480 83 L N 3.601 124.428 121.223 -0.661 0.000 2.296 83 L HA 0.682 5.022 4.340 0.000 0.000 0.286 83 L C -0.470 176.195 176.870 -0.341 0.000 1.023 83 L CA -0.330 54.020 54.840 -0.817 0.000 0.812 83 L CB 1.519 43.036 42.059 -0.903 0.000 1.223 83 L HN 0.559 nan 8.230 nan 0.000 0.421 84 I N 2.212 122.624 120.570 -0.262 0.000 2.385 84 I HA 0.536 4.706 4.170 0.000 0.000 0.294 84 I C 0.325 176.395 176.117 -0.079 0.000 0.988 84 I CA -0.640 60.581 61.300 -0.131 0.000 1.265 84 I CB 0.949 38.886 38.000 -0.105 0.000 1.388 84 I HN 0.754 nan 8.210 nan 0.000 0.480 85 R N 5.162 125.638 120.500 -0.041 0.000 1.776 85 R HA 0.748 5.088 4.340 0.000 0.000 0.146 85 R C 0.259 176.455 176.300 -0.174 0.000 2.057 85 R CA 0.751 56.843 56.100 -0.013 0.000 1.641 85 R CB -0.573 29.780 30.300 0.089 0.000 1.256 85 R HN 1.141 nan 8.270 nan 0.000 0.478 86 G N -1.918 106.820 108.800 -0.103 0.000 2.402 86 G HA2 0.424 4.384 3.960 0.000 0.000 0.666 86 G HA3 0.424 4.384 3.960 0.000 0.000 0.666 86 G C -0.549 174.125 174.900 -0.375 0.000 1.402 86 G CA -0.269 44.447 45.100 -0.640 0.000 0.920 86 G HN 1.221 nan 8.290 nan 0.000 0.651 87 G N 0.679 109.420 108.800 -0.099 0.000 1.980 87 G HA2 0.550 4.510 3.960 0.000 0.000 0.198 87 G HA3 0.550 4.510 3.960 0.000 0.000 0.198 87 G C -0.257 174.521 174.900 -0.203 0.000 1.587 87 G CA -0.493 44.477 45.100 -0.217 0.000 0.975 87 G HN 0.749 nan 8.290 nan 0.000 0.682 88 R N 0.081 120.569 120.500 -0.021 0.000 2.756 88 R HA 0.475 4.815 4.340 0.000 0.000 0.264 88 R C -0.101 176.173 176.300 -0.044 0.000 1.026 88 R CA -0.058 55.996 56.100 -0.078 0.000 1.121 88 R CB 1.032 31.284 30.300 -0.080 0.000 0.999 88 R HN 0.333 nan 8.270 nan 0.000 0.449 89 V N 1.679 121.566 119.914 -0.046 0.000 3.012 89 V HA 0.223 4.343 4.120 0.000 0.000 0.307 89 V C -0.106 175.963 176.094 -0.042 0.000 1.166 89 V CA -1.032 61.253 62.300 -0.025 0.000 0.974 89 V CB 2.408 34.219 31.823 -0.021 0.000 1.040 89 V HN 0.684 nan 8.190 nan 0.000 0.428 90 K N 0.705 121.088 120.400 -0.028 0.000 2.386 90 K HA 0.274 4.594 4.320 0.000 0.000 0.249 90 K C 0.688 177.258 176.600 -0.049 0.000 1.055 90 K CA 0.110 56.379 56.287 -0.031 0.000 0.930 90 K CB 0.057 32.548 32.500 -0.015 0.000 1.230 90 K HN 0.818 nan 8.250 nan 0.000 0.507 91 D N -0.890 119.487 120.400 -0.039 0.000 2.614 91 D HA -0.191 4.449 4.640 0.000 0.000 0.182 91 D C -0.645 175.625 176.300 -0.050 0.000 1.067 91 D CA 2.010 55.984 54.000 -0.043 0.000 1.053 91 D CB -0.468 40.299 40.800 -0.055 0.000 1.117 91 D HN 0.358 nan 8.370 nan 0.000 0.438 92 L N -4.241 116.947 121.223 -0.058 0.000 2.439 92 L HA 0.452 4.792 4.340 0.000 0.000 0.264 92 L C -2.645 174.193 176.870 -0.053 0.000 1.531 92 L CA -1.257 53.548 54.840 -0.059 0.000 0.727 92 L CB 1.050 43.058 42.059 -0.084 0.000 0.952 92 L HN -0.354 nan 8.230 nan 0.000 0.521 93 P HA 0.080 nan 4.420 nan 0.000 0.261 93 P C 1.068 178.344 177.300 -0.041 0.000 1.463 93 P CA 1.141 64.219 63.100 -0.037 0.000 0.834 93 P CB -0.087 31.596 31.700 -0.029 0.000 1.715 94 G N -1.834 106.937 108.800 -0.048 0.000 2.613 94 G HA2 0.038 3.998 3.960 0.000 0.000 0.208 94 G HA3 0.038 3.998 3.960 0.000 0.000 0.208 94 G C 0.150 175.012 174.900 -0.063 0.000 1.318 94 G CA 0.003 45.073 45.100 -0.050 0.000 0.559 94 G HN 0.120 nan 8.290 nan 0.000 1.015 95 V N 1.237 121.113 119.914 -0.064 0.000 3.061 95 V HA 0.130 4.250 4.120 0.000 0.000 0.306 95 V C 1.503 177.530 176.094 -0.112 0.000 1.118 95 V CA 0.641 62.900 62.300 -0.069 0.000 1.231 95 V CB 1.209 33.002 31.823 -0.050 0.000 0.956 95 V HN 0.278 nan 8.190 nan 0.000 0.499 96 R N 0.727 121.130 120.500 -0.162 0.000 2.365 96 R HA 0.414 4.754 4.340 0.000 0.000 0.223 96 R C -0.566 175.467 176.300 -0.445 0.000 0.899 96 R CA 0.300 56.187 56.100 -0.354 0.000 1.059 96 R CB 0.213 30.230 30.300 -0.473 0.000 1.086 96 R HN 0.795 nan 8.270 nan 0.000 0.522 97 Y N -2.351 117.867 120.300 -0.137 0.000 2.814 97 Y HA 0.140 4.690 4.550 0.000 0.000 0.348 97 Y C -0.066 175.724 175.900 -0.184 0.000 1.245 97 Y CA -1.475 56.476 58.100 -0.248 0.000 1.086 97 Y CB 1.066 39.458 38.460 -0.113 0.000 1.373 97 Y HN -0.012 nan 8.280 nan 0.000 0.451 98 H N 0.430 119.678 119.070 0.296 0.000 5.016 98 H HA 0.785 5.341 4.556 0.000 0.000 0.159 98 H C -0.996 174.413 175.328 0.135 0.000 1.363 98 H CA -0.390 55.827 56.048 0.282 0.000 0.657 98 H CB 0.700 30.670 29.762 0.346 0.000 1.535 98 H HN 0.449 nan 8.280 nan 0.000 0.340 99 I N -1.510 119.262 120.570 0.337 0.000 3.383 99 I HA 0.475 4.645 4.170 0.000 0.000 0.322 99 I C -1.759 174.410 176.117 0.086 0.000 1.296 99 I CA -1.015 60.357 61.300 0.120 0.000 0.933 99 I CB 2.256 40.265 38.000 0.015 0.000 1.286 99 I HN 0.419 nan 8.210 nan 0.000 0.464 100 V N 3.766 123.679 119.914 -0.001 0.000 2.567 100 V HA 0.601 4.721 4.120 0.000 0.000 0.298 100 V C -1.033 174.931 176.094 -0.218 0.000 1.047 100 V CA -0.462 61.839 62.300 0.002 0.000 0.880 100 V CB 1.509 33.345 31.823 0.022 0.000 1.009 100 V HN 0.602 nan 8.190 nan 0.000 0.429 101 R N 4.825 124.922 120.500 -0.672 0.000 2.316 101 R HA 0.637 4.977 4.340 0.000 0.000 0.314 101 R C 0.309 176.225 176.300 -0.640 0.000 1.069 101 R CA 0.488 56.010 56.100 -0.963 0.000 0.959 101 R CB 1.167 30.468 30.300 -1.664 0.000 0.987 101 R HN 1.290 nan 8.270 nan 0.000 0.446 102 G N 0.965 109.587 108.800 -0.297 0.000 2.957 102 G HA2 0.130 4.090 3.960 0.000 0.000 0.636 102 G HA3 0.130 4.090 3.960 0.000 0.000 0.636 102 G C -0.411 174.482 174.900 -0.012 0.000 1.401 102 G CA -0.597 44.426 45.100 -0.127 0.000 0.941 102 G HN 0.547 nan 8.290 nan 0.000 0.610 103 V N 1.530 121.463 119.914 0.032 0.000 0.679 103 V HA -0.266 3.854 4.120 0.000 0.000 0.092 103 V C 1.613 177.796 176.094 0.148 0.000 0.970 103 V CA 1.238 63.607 62.300 0.114 0.000 3.137 103 V CB -2.178 29.791 31.823 0.244 0.000 0.298 103 V HN 1.728 nan 8.190 nan 0.000 0.261 104 Y N 1.972 122.248 120.300 -0.040 0.000 2.905 104 Y HA -0.020 4.530 4.550 0.000 0.000 0.501 104 Y C 1.562 177.439 175.900 -0.039 0.000 0.945 104 Y CA 1.494 59.574 58.100 -0.033 0.000 2.115 104 Y CB -0.662 37.781 38.460 -0.030 0.000 1.666 104 Y HN 0.650 nan 8.280 nan 0.000 0.709 105 D N 0.380 120.888 120.400 0.180 0.000 3.008 105 D HA 0.413 5.053 4.640 0.000 0.000 0.242 105 D C -0.950 175.366 176.300 0.026 0.000 1.222 105 D CA 0.302 54.344 54.000 0.071 0.000 0.883 105 D CB -0.613 40.226 40.800 0.065 0.000 1.110 105 D HN 0.484 nan 8.370 nan 0.000 0.455 106 A N 0.619 123.444 122.820 0.008 0.000 2.569 106 A HA 0.694 5.014 4.320 0.000 0.000 0.282 106 A C 0.349 177.879 177.584 -0.091 0.000 1.165 106 A CA -0.726 51.271 52.037 -0.067 0.000 0.747 106 A CB 0.684 19.616 19.000 -0.114 0.000 1.215 106 A HN 0.248 nan 8.150 nan 0.000 0.431 107 A N 1.342 124.107 122.820 -0.091 0.000 2.325 107 A HA 0.610 4.930 4.320 0.000 0.000 0.260 107 A C 0.905 178.417 177.584 -0.119 0.000 1.133 107 A CA 0.273 52.262 52.037 -0.081 0.000 0.801 107 A CB 0.034 18.997 19.000 -0.063 0.000 1.092 107 A HN 1.817 nan 8.150 nan 0.000 0.504 108 G N -0.530 108.228 108.800 -0.070 0.000 2.475 108 G HA2 0.502 4.462 3.960 0.000 0.000 0.322 108 G HA3 0.502 4.462 3.960 0.000 0.000 0.322 108 G C -0.125 174.773 174.900 -0.004 0.000 1.044 108 G CA -0.160 44.915 45.100 -0.043 0.000 1.047 108 G HN 1.306 nan 8.290 nan 0.000 0.436 109 V N 1.023 120.945 119.914 0.013 0.000 3.489 109 V HA -0.239 3.881 4.120 0.000 0.000 0.291 109 V C 1.147 177.259 176.094 0.030 0.000 1.655 109 V CA 0.629 62.967 62.300 0.063 0.000 1.642 109 V CB -0.812 31.104 31.823 0.154 0.000 1.010 109 V HN 1.011 nan 8.190 nan 0.000 0.387 110 K N 4.600 125.008 120.400 0.014 0.000 2.511 110 K HA -0.050 4.270 4.320 0.000 0.000 0.277 110 K C 0.222 176.828 176.600 0.010 0.000 1.025 110 K CA 0.941 57.230 56.287 0.004 0.000 1.112 110 K CB -0.459 32.042 32.500 0.001 0.000 0.859 110 K HN 0.825 nan 8.250 nan 0.000 0.485 111 D N 2.490 122.892 120.400 0.004 0.000 3.163 111 D HA -0.212 4.428 4.640 0.000 0.000 0.207 111 D C -0.775 175.531 176.300 0.012 0.000 1.209 111 D CA 0.801 54.804 54.000 0.005 0.000 0.905 111 D CB -0.106 40.696 40.800 0.003 0.000 0.832 111 D HN 0.287 nan 8.370 nan 0.000 0.387 112 R N 1.968 122.476 120.500 0.014 0.000 2.196 112 R HA 0.245 4.585 4.340 0.000 0.000 0.340 112 R C 1.069 177.377 176.300 0.013 0.000 1.043 112 R CA -0.124 55.988 56.100 0.020 0.000 0.883 112 R CB 0.792 31.110 30.300 0.030 0.000 1.078 112 R HN 0.374 nan 8.270 nan 0.000 0.462 113 K N 1.124 121.530 120.400 0.011 0.000 2.402 113 K HA 0.181 4.501 4.320 0.000 0.000 0.203 113 K C 0.348 176.951 176.600 0.005 0.000 1.077 113 K CA -0.100 56.191 56.287 0.007 0.000 1.051 113 K CB 0.804 33.307 32.500 0.005 0.000 0.907 113 K HN 0.120 nan 8.250 nan 0.000 0.554 114 K N 0.728 121.131 120.400 0.006 0.000 2.450 114 K HA 0.183 4.503 4.320 0.000 0.000 0.248 114 K C -0.014 176.585 176.600 -0.001 0.000 1.056 114 K CA -0.641 55.647 56.287 0.001 0.000 0.974 114 K CB 0.960 33.460 32.500 0.000 0.000 1.334 114 K HN -0.180 nan 8.250 nan 0.000 0.516 115 S N 1.659 117.352 115.700 -0.011 0.000 3.864 115 S HA -0.184 4.286 4.470 0.000 0.000 0.350 115 S C 0.730 175.324 174.600 -0.011 0.000 0.583 115 S CA 0.281 58.469 58.200 -0.021 0.000 1.690 115 S CB -0.495 62.680 63.200 -0.042 0.000 1.356 115 S HN 0.316 nan 8.310 nan 0.000 0.468 116 R N 2.430 122.928 120.500 -0.003 0.000 2.362 116 R HA 0.002 4.342 4.340 0.000 0.000 0.204 116 R C 1.574 177.881 176.300 0.012 0.000 1.088 116 R CA 0.753 56.858 56.100 0.009 0.000 1.121 116 R CB -0.262 30.042 30.300 0.006 0.000 0.954 116 R HN 0.536 nan 8.270 nan 0.000 0.478 117 S N 0.087 115.785 115.700 -0.003 0.000 2.692 117 S HA -0.010 4.460 4.470 0.000 0.000 0.269 117 S C 1.403 175.973 174.600 -0.050 0.000 1.080 117 S CA -0.410 57.786 58.200 -0.007 0.000 1.058 117 S CB 0.303 63.490 63.200 -0.021 0.000 0.982 117 S HN 0.363 nan 8.310 nan 0.000 0.534 118 K N 0.317 120.652 120.400 -0.110 0.000 2.444 118 K HA -0.095 4.225 4.320 0.000 0.000 0.200 118 K C -0.342 175.964 176.600 -0.489 0.000 1.045 118 K CA 1.479 57.593 56.287 -0.288 0.000 0.934 118 K CB -0.376 31.984 32.500 -0.232 0.000 0.756 118 K HN 0.668 nan 8.250 nan 0.000 0.477 119 Y N -0.378 119.906 120.300 -0.026 0.000 3.369 119 Y HA 0.092 4.642 4.550 0.000 0.000 0.191 119 Y C 0.048 175.938 175.900 -0.018 0.000 0.645 119 Y CA -0.571 57.514 58.100 -0.025 0.000 1.090 119 Y CB 0.548 38.991 38.460 -0.028 0.000 1.144 119 Y HN 0.364 nan 8.280 nan 0.000 0.554 120 G N 1.135 110.015 108.800 0.134 0.000 2.954 120 G HA2 0.037 3.997 3.960 0.000 0.000 0.672 120 G HA3 0.037 3.997 3.960 0.000 0.000 0.672 120 G C -0.470 174.459 174.900 0.049 0.000 1.598 120 G CA 0.447 45.590 45.100 0.071 0.000 1.063 120 G HN 0.427 nan 8.290 nan 0.000 0.584 121 T N 0.976 115.547 114.554 0.029 0.000 2.886 121 T HA 0.543 4.893 4.350 0.000 0.000 0.341 121 T C -0.812 173.894 174.700 0.011 0.000 1.839 121 T CA -0.461 61.651 62.100 0.019 0.000 1.052 121 T CB 1.566 70.446 68.868 0.019 0.000 1.715 121 T HN 0.918 nan 8.240 nan 0.000 0.504 122 K N 0.784 121.188 120.400 0.008 0.000 2.399 122 K HA 0.764 5.084 4.320 0.000 0.000 0.260 122 K C -1.246 175.356 176.600 0.003 0.000 1.049 122 K CA -1.162 55.127 56.287 0.004 0.000 0.890 122 K CB 0.844 33.346 32.500 0.003 0.000 1.430 122 K HN 0.106 nan 8.250 nan 0.000 0.459 123 K N 2.198 122.599 120.400 0.001 0.000 2.293 123 K HA 0.333 4.653 4.320 0.000 0.000 0.267 123 K C -1.955 174.645 176.600 -0.000 0.000 1.010 123 K CA -1.763 54.525 56.287 0.001 0.000 0.875 123 K CB 1.026 33.526 32.500 0.000 0.000 1.106 123 K HN 0.522 nan 8.250 nan 0.000 0.450 124 P HA 0.062 nan 4.420 nan 0.000 0.224 124 P C -0.680 176.620 177.300 -0.001 0.000 1.190 124 P CA 0.242 63.342 63.100 -0.001 0.000 0.644 124 P CB 0.369 32.068 31.700 -0.001 0.000 0.895 125 K N 0.747 121.146 120.400 -0.001 0.000 2.484 125 K HA 0.195 4.515 4.320 0.000 0.000 0.226 125 K C 0.583 177.183 176.600 -0.001 0.000 1.031 125 K CA -0.293 55.993 56.287 -0.001 0.000 1.026 125 K CB 0.705 33.204 32.500 -0.001 0.000 1.412 125 K HN 0.298 nan 8.250 nan 0.000 0.492 126 E N 1.006 121.205 120.200 -0.001 0.000 4.034 126 E HA 0.718 5.068 4.350 0.000 0.000 0.297 126 E C -0.172 176.428 176.600 -0.001 0.000 1.372 126 E CA -1.035 55.364 56.400 -0.001 0.000 1.555 126 E CB 0.493 30.193 29.700 -0.000 0.000 1.488 126 E HN 0.230 nan 8.360 nan 0.000 0.782 127 A N 0.000 122.820 122.820 -0.001 0.000 2.254 127 A HA 0.000 4.320 4.320 0.000 0.000 0.244 127 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 127 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 127 A HN 0.000 nan 8.150 nan 0.000 0.486