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 3kix_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 -0.876 113.678 114.554 -0.001 0.000 2.663 6 T HA 0.095 4.445 4.350 0.000 0.000 0.325 6 T C 1.170 175.869 174.700 -0.001 0.000 1.059 6 T CA -0.097 62.002 62.100 -0.001 0.000 1.039 6 T CB 0.685 69.552 68.868 -0.001 0.000 0.996 6 T HN 0.344 nan 8.240 nan 0.000 0.539 7 I N 1.071 121.640 120.570 -0.001 0.000 2.286 7 I HA -0.056 4.114 4.170 0.000 0.000 0.245 7 I C 2.381 178.497 176.117 -0.001 0.000 1.104 7 I CA 1.164 62.463 61.300 -0.001 0.000 1.397 7 I CB -1.018 36.981 38.000 -0.001 0.000 1.072 7 I HN 0.815 nan 8.210 nan 0.000 0.417 8 N N 0.488 119.187 118.700 -0.001 0.000 2.094 8 N HA -0.255 4.485 4.740 0.000 0.000 0.191 8 N C 1.832 177.342 175.510 -0.001 0.000 1.023 8 N CA 1.841 54.891 53.050 -0.001 0.000 0.857 8 N CB -0.124 38.363 38.487 -0.001 0.000 1.013 8 N HN 0.556 nan 8.380 nan 0.000 0.426 9 Q N 0.362 120.161 119.800 -0.001 0.000 2.002 9 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 9 Q C 2.440 178.439 176.000 -0.001 0.000 0.988 9 Q CA 1.457 57.260 55.803 -0.001 0.000 0.843 9 Q CB -0.273 28.464 28.738 -0.001 0.000 0.908 9 Q HN 0.370 nan 8.270 nan 0.000 0.420 10 L N 0.189 121.412 121.223 -0.001 0.000 2.089 10 L HA -0.273 4.067 4.340 0.000 0.000 0.213 10 L C 2.372 179.242 176.870 -0.001 0.000 1.079 10 L CA 0.991 55.831 54.840 -0.001 0.000 0.758 10 L CB -0.564 41.494 42.059 -0.001 0.000 0.891 10 L HN 0.125 nan 8.230 nan 0.000 0.433 11 V N -0.722 119.191 119.914 -0.001 0.000 2.244 11 V HA -0.270 3.850 4.120 0.000 0.000 0.244 11 V C 2.532 178.626 176.094 -0.001 0.000 1.042 11 V CA 1.740 64.040 62.300 -0.001 0.000 1.006 11 V CB -0.593 31.230 31.823 -0.001 0.000 0.641 11 V HN 0.377 nan 8.190 nan 0.000 0.446 12 R N 0.072 120.572 120.500 -0.001 0.000 2.107 12 R HA -0.169 4.171 4.340 0.000 0.000 0.223 12 R C 2.483 178.783 176.300 -0.001 0.000 1.138 12 R CA 1.786 57.886 56.100 -0.001 0.000 0.900 12 R CB -0.493 29.806 30.300 -0.000 0.000 0.814 12 R HN 0.236 nan 8.270 nan 0.000 0.437 13 K N -0.383 120.016 120.400 -0.001 0.000 2.044 13 K HA -0.086 4.234 4.320 0.000 0.000 0.210 13 K C 0.570 177.169 176.600 -0.001 0.000 1.049 13 K CA 1.389 57.675 56.287 -0.001 0.000 0.927 13 K CB -0.600 31.899 32.500 -0.001 0.000 0.713 13 K HN 0.577 nan 8.250 nan 0.000 0.443 14 G N -0.362 108.438 108.800 -0.001 0.000 2.758 14 G HA2 -0.204 3.756 3.960 0.000 0.000 0.686 14 G HA3 -0.204 3.756 3.960 0.000 0.000 0.686 14 G C -1.238 173.661 174.900 -0.001 0.000 1.389 14 G CA -0.608 44.491 45.100 -0.001 0.000 0.845 14 G HN 0.099 nan 8.290 nan 0.000 0.572 15 R N 0.940 121.440 120.500 -0.001 0.000 2.205 15 R HA 0.229 4.569 4.340 0.000 0.000 0.342 15 R C 0.792 177.091 176.300 -0.002 0.000 1.058 15 R CA -0.441 55.658 56.100 -0.002 0.000 0.904 15 R CB 0.807 31.106 30.300 -0.002 0.000 1.089 15 R HN 0.744 nan 8.270 nan 0.000 0.471 16 E N 3.521 123.720 120.200 -0.002 0.000 2.493 16 E HA -0.081 4.269 4.350 0.000 0.000 0.255 16 E C 0.329 176.928 176.600 -0.002 0.000 0.999 16 E CA 0.146 56.545 56.400 -0.002 0.000 0.934 16 E CB 0.607 30.306 29.700 -0.002 0.000 0.940 16 E HN 0.132 nan 8.360 nan 0.000 0.473 17 K N 2.404 122.803 120.400 -0.002 0.000 3.040 17 K HA 0.064 4.384 4.320 0.000 0.000 0.353 17 K C 0.649 177.247 176.600 -0.003 0.000 1.045 17 K CA 0.695 56.980 56.287 -0.003 0.000 1.127 17 K CB -0.123 32.375 32.500 -0.003 0.000 1.003 17 K HN 0.485 nan 8.250 nan 0.000 0.438 18 V N -3.100 116.812 119.914 -0.004 0.000 3.247 18 V HA 0.712 4.832 4.120 0.000 0.000 0.310 18 V C -1.115 174.976 176.094 -0.004 0.000 1.409 18 V CA -0.871 61.427 62.300 -0.004 0.000 1.013 18 V CB 1.813 33.632 31.823 -0.005 0.000 1.118 18 V HN 0.750 nan 8.190 nan 0.000 0.480 19 R N 0.992 121.489 120.500 -0.005 0.000 5.678 19 R HA 0.238 4.578 4.340 0.000 0.000 0.285 19 R C -1.625 174.671 176.300 -0.007 0.000 0.863 19 R CA -0.468 55.629 56.100 -0.005 0.000 1.511 19 R CB 0.757 31.055 30.300 -0.003 0.000 1.268 19 R HN 1.072 nan 8.270 nan 0.000 0.675 20 K N 3.853 124.247 120.400 -0.009 0.000 2.118 20 K HA 0.390 4.710 4.320 0.000 0.000 0.267 20 K C -0.952 175.641 176.600 -0.012 0.000 0.991 20 K CA -0.587 55.693 56.287 -0.012 0.000 0.916 20 K CB 1.740 34.231 32.500 -0.016 0.000 1.041 20 K HN 0.404 nan 8.250 nan 0.000 0.455 21 K N 1.145 121.537 120.400 -0.013 0.000 2.211 21 K HA 0.083 4.403 4.320 0.000 0.000 0.275 21 K C -0.247 176.341 176.600 -0.019 0.000 1.024 21 K CA -0.492 55.788 56.287 -0.011 0.000 0.887 21 K CB 1.497 33.993 32.500 -0.007 0.000 1.084 21 K HN 0.636 nan 8.250 nan 0.000 0.463 22 S N 3.148 118.836 115.700 -0.019 0.000 2.560 22 S HA -0.019 4.451 4.470 0.000 0.000 0.323 22 S C 0.689 175.264 174.600 -0.042 0.000 1.191 22 S CA -0.176 58.005 58.200 -0.032 0.000 1.231 22 S CB -0.135 63.049 63.200 -0.027 0.000 1.224 22 S HN 0.455 nan 8.310 nan 0.000 0.545 23 K N 2.873 123.238 120.400 -0.059 0.000 2.678 23 K HA -0.012 4.308 4.320 0.000 0.000 0.194 23 K C -0.341 176.182 176.600 -0.128 0.000 1.031 23 K CA 0.360 56.599 56.287 -0.079 0.000 0.961 23 K CB -0.187 32.261 32.500 -0.087 0.000 0.793 23 K HN 0.437 nan 8.250 nan 0.000 0.492 24 V N 1.834 121.679 119.914 -0.115 0.000 2.795 24 V HA 0.051 4.171 4.120 0.000 0.000 0.272 24 V C -2.565 173.508 176.094 -0.035 0.000 1.130 24 V CA -1.159 61.040 62.300 -0.169 0.000 0.931 24 V CB 2.126 33.749 31.823 -0.333 0.000 1.062 24 V HN 0.048 nan 8.190 nan 0.000 0.476 25 P HA 0.182 nan 4.420 nan 0.000 0.237 25 P C 0.679 177.981 177.300 0.003 0.000 1.788 25 P CA -0.058 63.039 63.100 -0.006 0.000 1.061 25 P CB 0.870 32.556 31.700 -0.023 0.000 1.967 26 A N 3.824 126.688 122.820 0.073 0.000 2.276 26 A HA 0.065 4.385 4.320 0.000 0.000 0.205 26 A C 0.620 178.174 177.584 -0.050 0.000 1.234 26 A CA 0.056 52.163 52.037 0.117 0.000 0.797 26 A CB -0.840 18.199 19.000 0.064 0.000 0.769 26 A HN 0.435 nan 8.150 nan 0.000 0.491 27 L N -1.505 119.618 121.223 -0.167 0.000 2.883 27 L HA -0.193 4.147 4.340 0.000 0.000 0.559 27 L C 0.833 177.642 176.870 -0.102 0.000 1.001 27 L CA 1.279 55.984 54.840 -0.226 0.000 1.291 27 L CB -2.492 39.406 42.059 -0.269 0.000 1.557 27 L HN 0.785 nan 8.230 nan 0.000 0.761 28 K N 1.707 122.061 120.400 -0.076 0.000 3.274 28 K HA -0.218 4.102 4.320 0.000 0.000 0.300 28 K C 1.116 177.689 176.600 -0.045 0.000 1.230 28 K CA 1.788 58.050 56.287 -0.041 0.000 0.884 28 K CB -1.190 31.295 32.500 -0.025 0.000 1.242 28 K HN 2.091 nan 8.250 nan 0.000 0.467 29 G N -0.345 108.421 108.800 -0.055 0.000 2.380 29 G HA2 -0.299 3.661 3.960 0.000 0.000 0.298 29 G HA3 -0.299 3.661 3.960 0.000 0.000 0.298 29 G C 0.302 175.156 174.900 -0.078 0.000 0.989 29 G CA 1.293 46.357 45.100 -0.061 0.000 0.836 29 G HN 0.985 nan 8.290 nan 0.000 0.511 30 A N -0.203 122.574 122.820 -0.072 0.000 2.406 30 A HA 0.656 4.976 4.320 0.000 0.000 0.243 30 A C 0.206 177.683 177.584 -0.179 0.000 1.082 30 A CA -0.167 51.819 52.037 -0.084 0.000 0.786 30 A CB 0.342 19.321 19.000 -0.035 0.000 1.029 30 A HN 0.172 nan 8.150 nan 0.000 0.495 31 P HA -0.144 nan 4.420 nan 0.000 0.216 31 P C -0.101 176.598 177.300 -1.000 0.000 1.167 31 P CA 1.672 64.356 63.100 -0.694 0.000 0.933 31 P CB -0.054 31.297 31.700 -0.581 0.000 0.793 32 F N -4.015 115.950 119.950 0.026 0.000 2.849 32 F HA 0.665 5.192 4.527 0.000 0.000 0.341 32 F C 0.247 176.067 175.800 0.033 0.000 1.185 32 F CA -1.027 56.994 58.000 0.034 0.000 1.007 32 F CB 0.984 39.996 39.000 0.020 0.000 1.454 32 F HN -0.472 nan 8.300 nan 0.000 0.518 33 R N 0.301 120.963 120.500 0.270 0.000 2.594 33 R HA 0.449 4.789 4.340 0.000 0.000 0.265 33 R C -1.376 175.018 176.300 0.156 0.000 1.070 33 R CA -0.817 55.378 56.100 0.159 0.000 0.909 33 R CB 2.158 32.501 30.300 0.072 0.000 1.243 33 R HN 0.758 nan 8.270 nan 0.000 0.455 34 R N 1.546 122.146 120.500 0.167 0.000 2.531 34 R HA 0.674 5.014 4.340 0.000 0.000 0.273 34 R C -0.751 175.617 176.300 0.113 0.000 1.070 34 R CA 0.252 56.474 56.100 0.203 0.000 1.112 34 R CB 1.153 31.571 30.300 0.197 0.000 1.049 34 R HN 0.758 nan 8.270 nan 0.000 0.508 35 G N 0.851 109.718 108.800 0.112 0.000 2.601 35 G HA2 0.431 4.391 3.960 0.000 0.000 0.291 35 G HA3 0.431 4.391 3.960 0.000 0.000 0.291 35 G C -1.899 173.041 174.900 0.067 0.000 1.456 35 G CA -0.643 44.496 45.100 0.064 0.000 0.804 35 G HN 0.499 nan 8.290 nan 0.000 0.499 36 V N -0.289 119.655 119.914 0.049 0.000 2.628 36 V HA 0.396 4.516 4.120 0.000 0.000 0.306 36 V C 0.278 176.393 176.094 0.034 0.000 1.045 36 V CA -0.732 61.599 62.300 0.052 0.000 0.905 36 V CB 1.710 33.571 31.823 0.063 0.000 0.997 36 V HN 1.002 nan 8.190 nan 0.000 0.436 37 C N 2.719 122.034 119.300 0.025 0.000 2.648 37 C HA 0.241 4.701 4.460 0.000 0.000 0.419 37 C C 1.935 176.895 174.990 -0.050 0.000 1.352 37 C CA 0.412 59.426 59.018 -0.007 0.000 1.816 37 C CB 0.160 27.895 27.740 -0.008 0.000 2.598 37 C HN 1.074 nan 8.230 nan 0.000 0.598 38 T N 1.700 116.229 114.554 -0.043 0.000 3.046 38 T HA 0.185 4.536 4.350 0.000 0.000 0.242 38 T C 0.326 174.979 174.700 -0.078 0.000 1.018 38 T CA 0.829 62.892 62.100 -0.061 0.000 1.131 38 T CB 0.239 69.095 68.868 -0.021 0.000 0.904 38 T HN 0.541 nan 8.240 nan 0.000 0.459 39 V N 1.095 120.983 119.914 -0.042 0.000 3.049 39 V HA 0.662 4.782 4.120 0.000 0.000 0.309 39 V C -1.273 174.817 176.094 -0.006 0.000 1.148 39 V CA -0.966 61.316 62.300 -0.030 0.000 0.990 39 V CB 2.355 34.172 31.823 -0.011 0.000 1.039 39 V HN -0.022 nan 8.190 nan 0.000 0.430 40 V N 3.494 123.413 119.914 0.008 0.000 2.524 40 V HA 0.686 4.806 4.120 0.000 0.000 0.297 40 V C -0.177 175.949 176.094 0.053 0.000 1.035 40 V CA -0.445 61.883 62.300 0.046 0.000 0.867 40 V CB 1.699 33.569 31.823 0.078 0.000 1.004 40 V HN 0.911 nan 8.190 nan 0.000 0.426 41 R N 1.980 122.513 120.500 0.055 0.000 2.846 41 R HA 0.657 4.997 4.340 0.000 0.000 0.263 41 R C -1.005 175.327 176.300 0.055 0.000 1.080 41 R CA -0.460 55.670 56.100 0.051 0.000 0.961 41 R CB 2.402 32.724 30.300 0.036 0.000 1.231 41 R HN 0.654 nan 8.270 nan 0.000 0.465 42 T N 0.857 115.441 114.554 0.051 0.000 2.772 42 T HA 0.477 4.827 4.350 0.000 0.000 0.288 42 T C -0.640 174.087 174.700 0.044 0.000 0.994 42 T CA -0.534 61.596 62.100 0.051 0.000 0.951 42 T CB 0.392 69.290 68.868 0.049 0.000 0.933 42 T HN 0.375 nan 8.240 nan 0.000 0.447 43 V N 3.201 123.145 119.914 0.050 0.000 2.555 43 V HA 0.846 4.966 4.120 0.000 0.000 0.302 43 V C 0.354 176.466 176.094 0.030 0.000 1.038 43 V CA -0.758 61.565 62.300 0.038 0.000 0.887 43 V CB 1.215 33.063 31.823 0.041 0.000 0.991 43 V HN 1.010 nan 8.190 nan 0.000 0.434 44 T N 3.128 117.694 114.554 0.021 0.000 2.919 44 T HA 0.510 4.860 4.350 0.000 0.000 0.302 44 T C -2.091 172.612 174.700 0.005 0.000 1.031 44 T CA -0.917 61.191 62.100 0.014 0.000 1.127 44 T CB 0.565 69.440 68.868 0.011 0.000 0.952 44 T HN 0.745 nan 8.240 nan 0.000 0.540 45 P HA 0.190 nan 4.420 nan 0.000 0.272 45 P C 0.818 178.109 177.300 -0.014 0.000 1.248 45 P CA -0.655 62.435 63.100 -0.016 0.000 0.799 45 P CB 0.592 32.282 31.700 -0.016 0.000 0.997 46 K N 0.392 120.779 120.400 -0.022 0.000 2.401 46 K HA -0.053 4.267 4.320 0.000 0.000 0.176 46 K C 1.635 178.227 176.600 -0.012 0.000 1.109 46 K CA 0.579 56.855 56.287 -0.018 0.000 1.146 46 K CB -0.304 32.182 32.500 -0.024 0.000 1.600 46 K HN 0.176 nan 8.250 nan 0.000 0.474 47 K N 0.434 120.826 120.400 -0.013 0.000 2.074 47 K HA 0.040 4.360 4.320 0.000 0.000 0.214 47 K C -1.202 175.394 176.600 -0.008 0.000 1.029 47 K CA 1.121 57.402 56.287 -0.009 0.000 0.966 47 K CB -1.303 31.191 32.500 -0.009 0.000 0.945 47 K HN 0.320 nan 8.250 nan 0.000 0.453 48 P HA 0.017 nan 4.420 nan 0.000 0.252 48 P C -0.996 176.301 177.300 -0.005 0.000 1.265 48 P CA 0.479 63.576 63.100 -0.006 0.000 0.775 48 P CB -0.342 31.355 31.700 -0.006 0.000 1.128 49 N N -0.382 118.314 118.700 -0.007 0.000 2.321 49 N HA 0.350 5.090 4.740 0.000 0.000 0.299 49 N C -1.047 174.461 175.510 -0.004 0.000 1.048 49 N CA -0.520 52.526 53.050 -0.007 0.000 0.836 49 N CB 1.507 39.986 38.487 -0.013 0.000 1.269 49 N HN -0.161 nan 8.380 nan 0.000 0.486 50 S N 1.079 116.779 115.700 0.000 0.000 2.521 50 S HA 0.904 5.374 4.470 0.000 0.000 0.295 50 S C -0.883 173.722 174.600 0.008 0.000 1.098 50 S CA -0.146 58.056 58.200 0.004 0.000 0.999 50 S CB 1.267 64.470 63.200 0.005 0.000 1.034 50 S HN 0.800 nan 8.310 nan 0.000 0.483 51 A N 3.392 126.219 122.820 0.012 0.000 4.887 51 A HA 0.588 4.908 4.320 0.000 0.000 0.228 51 A C -2.149 175.449 177.584 0.024 0.000 0.933 51 A CA -0.605 51.444 52.037 0.019 0.000 0.598 51 A CB 0.056 19.068 19.000 0.021 0.000 1.909 51 A HN 0.871 nan 8.150 nan 0.000 0.946 52 L N 0.455 121.699 121.223 0.034 0.000 2.392 52 L HA 0.315 4.655 4.340 0.000 0.000 0.262 52 L C -0.674 176.233 176.870 0.062 0.000 1.498 52 L CA -0.711 54.154 54.840 0.041 0.000 0.820 52 L CB 1.198 43.281 42.059 0.039 0.000 0.990 52 L HN 0.595 nan 8.230 nan 0.000 0.520 53 R N 1.164 121.709 120.500 0.075 0.000 2.570 53 R HA 0.139 4.479 4.340 0.000 0.000 0.277 53 R C -0.183 176.210 176.300 0.154 0.000 1.039 53 R CA 0.068 56.262 56.100 0.156 0.000 1.065 53 R CB 0.130 30.503 30.300 0.121 0.000 0.964 53 R HN 0.068 nan 8.270 nan 0.000 0.428 54 K N 2.334 122.808 120.400 0.125 0.000 2.267 54 K HA 0.298 4.618 4.320 0.000 0.000 0.282 54 K C -0.501 176.036 176.600 -0.104 0.000 1.078 54 K CA -0.352 55.894 56.287 -0.069 0.000 0.903 54 K CB 0.816 33.125 32.500 -0.319 0.000 1.111 54 K HN 0.449 nan 8.250 nan 0.000 0.475 55 V N -0.897 119.012 119.914 -0.009 0.000 3.156 55 V HA 0.990 5.110 4.120 0.000 0.000 0.311 55 V C -0.839 175.261 176.094 0.010 0.000 1.208 55 V CA -1.447 60.870 62.300 0.030 0.000 1.063 55 V CB 1.966 33.869 31.823 0.133 0.000 1.098 55 V HN 0.587 nan 8.190 nan 0.000 0.452 56 A N 0.581 123.418 122.820 0.028 0.000 2.513 56 A HA 0.719 5.039 4.320 0.000 0.000 0.296 56 A C -0.899 176.702 177.584 0.029 0.000 1.052 56 A CA -0.807 51.245 52.037 0.025 0.000 0.714 56 A CB 1.387 20.398 19.000 0.017 0.000 1.279 56 A HN 0.849 nan 8.150 nan 0.000 0.397 57 K N 1.040 121.453 120.400 0.021 0.000 2.276 57 K HA 0.539 4.859 4.320 0.000 0.000 0.283 57 K C -0.648 175.955 176.600 0.004 0.000 1.044 57 K CA -0.158 56.139 56.287 0.016 0.000 0.944 57 K CB 1.525 34.034 32.500 0.014 0.000 1.012 57 K HN 0.386 nan 8.250 nan 0.000 0.472 58 V N 3.105 123.017 119.914 -0.004 0.000 2.628 58 V HA 0.336 4.456 4.120 0.000 0.000 0.306 58 V C -0.473 175.620 176.094 -0.003 0.000 1.045 58 V CA -0.916 61.381 62.300 -0.005 0.000 0.905 58 V CB 1.730 33.545 31.823 -0.014 0.000 0.997 58 V HN 0.589 nan 8.190 nan 0.000 0.436 59 R N 4.964 125.471 120.500 0.012 0.000 2.205 59 R HA 0.417 4.757 4.340 0.000 0.000 0.342 59 R C -0.779 175.538 176.300 0.028 0.000 1.058 59 R CA -0.264 55.850 56.100 0.023 0.000 0.904 59 R CB -0.157 30.161 30.300 0.029 0.000 1.089 59 R HN 0.537 nan 8.270 nan 0.000 0.471 60 L N 3.133 124.375 121.223 0.033 0.000 2.466 60 L HA 0.171 4.511 4.340 0.000 0.000 0.257 60 L C 1.761 178.660 176.870 0.048 0.000 1.189 60 L CA 0.444 55.303 54.840 0.032 0.000 0.813 60 L CB 0.889 42.958 42.059 0.016 0.000 1.118 60 L HN 0.924 nan 8.230 nan 0.000 0.471 61 T N -2.829 111.751 114.554 0.043 0.000 2.821 61 T HA -0.108 4.242 4.350 0.000 0.000 0.267 61 T C 1.199 175.933 174.700 0.057 0.000 1.046 61 T CA 1.045 63.171 62.100 0.043 0.000 1.139 61 T CB -0.366 68.526 68.868 0.040 0.000 0.871 61 T HN 0.589 nan 8.240 nan 0.000 0.454 62 S N 1.003 116.742 115.700 0.065 0.000 2.967 62 S HA 0.463 4.933 4.470 0.000 0.000 0.254 62 S C 1.862 176.602 174.600 0.234 0.000 1.089 62 S CA -0.066 58.198 58.200 0.107 0.000 1.183 62 S CB -1.173 62.045 63.200 0.030 0.000 0.848 62 S HN 1.038 nan 8.310 nan 0.000 0.477 63 G N 0.392 109.282 108.800 0.149 0.000 2.494 63 G HA2 -0.379 3.581 3.960 0.000 0.000 0.252 63 G HA3 -0.379 3.581 3.960 0.000 0.000 0.252 63 G C 0.066 175.036 174.900 0.117 0.000 1.025 63 G CA 0.738 45.907 45.100 0.114 0.000 0.638 63 G HN 0.614 nan 8.290 nan 0.000 0.544 64 Y N 0.997 121.288 120.300 -0.016 0.000 2.379 64 Y HA 0.511 5.061 4.550 0.000 0.000 0.337 64 Y C 0.918 176.792 175.900 -0.043 0.000 1.238 64 Y CA 0.025 58.108 58.100 -0.029 0.000 1.405 64 Y CB 0.755 39.190 38.460 -0.042 0.000 1.310 64 Y HN 0.262 nan 8.280 nan 0.000 0.569 65 E N 2.451 122.710 120.200 0.100 0.000 2.279 65 E HA 0.562 4.912 4.350 0.000 0.000 0.252 65 E C -1.913 174.704 176.600 0.028 0.000 0.894 65 E CA -0.576 55.846 56.400 0.038 0.000 0.785 65 E CB 0.763 30.472 29.700 0.015 0.000 1.237 65 E HN 0.477 nan 8.360 nan 0.000 0.418 66 V N 0.621 120.523 119.914 -0.021 0.000 3.001 66 V HA 0.644 4.764 4.120 0.000 0.000 0.314 66 V C 0.247 176.327 176.094 -0.022 0.000 1.099 66 V CA -0.985 61.295 62.300 -0.034 0.000 0.989 66 V CB 1.366 33.085 31.823 -0.173 0.000 1.040 66 V HN 0.648 nan 8.190 nan 0.000 0.434 67 T N 0.203 114.789 114.554 0.053 0.000 2.907 67 T HA 0.779 5.129 4.350 0.000 0.000 0.298 67 T C -0.020 174.763 174.700 0.138 0.000 1.017 67 T CA 0.202 62.352 62.100 0.084 0.000 1.118 67 T CB 1.161 70.089 68.868 0.100 0.000 0.948 67 T HN 1.827 nan 8.240 nan 0.000 0.531 68 A N 2.285 125.184 122.820 0.130 0.000 2.435 68 A HA 0.638 4.958 4.320 0.000 0.000 0.304 68 A C -1.304 176.406 177.584 0.211 0.000 1.064 68 A CA -0.989 51.163 52.037 0.192 0.000 0.727 68 A CB 1.242 20.316 19.000 0.124 0.000 1.284 68 A HN 0.868 nan 8.150 nan 0.000 0.415 69 Y N 1.518 121.910 120.300 0.154 0.000 2.335 69 Y HA 0.676 5.226 4.550 0.000 0.000 0.323 69 Y C -0.358 175.533 175.900 -0.015 0.000 1.224 69 Y CA -1.006 57.156 58.100 0.103 0.000 1.241 69 Y CB 0.910 39.519 38.460 0.249 0.000 1.235 69 Y HN 0.504 nan 8.280 nan 0.000 0.492 70 I N 7.877 127.817 120.570 -1.050 0.000 2.405 70 I HA 0.323 4.493 4.170 0.000 0.000 0.280 70 I C -2.411 172.935 176.117 -1.285 0.000 1.027 70 I CA -2.053 58.700 61.300 -0.913 0.000 1.161 70 I CB 1.204 38.794 38.000 -0.683 0.000 1.300 70 I HN 0.468 nan 8.210 nan 0.000 0.463 71 P HA 0.245 nan 4.420 nan 0.000 0.274 71 P C 0.479 177.393 177.300 -0.643 0.000 1.264 71 P CA 0.414 63.043 63.100 -0.784 0.000 0.795 71 P CB 0.467 31.691 31.700 -0.793 0.000 1.064 72 G N -0.395 108.038 108.800 -0.612 0.000 2.796 72 G HA2 -0.178 3.782 3.960 0.000 0.000 0.226 72 G HA3 -0.178 3.782 3.960 0.000 0.000 0.226 72 G C -1.165 173.655 174.900 -0.134 0.000 1.381 72 G CA -0.602 44.294 45.100 -0.341 0.000 0.867 72 G HN 0.537 nan 8.290 nan 0.000 0.552 73 E N 0.563 120.745 120.200 -0.029 0.000 2.149 73 E HA 0.535 4.885 4.350 0.000 0.000 0.255 73 E C 0.355 176.967 176.600 0.020 0.000 0.888 73 E CA 0.047 56.451 56.400 0.006 0.000 0.742 73 E CB 1.080 30.804 29.700 0.039 0.000 1.164 73 E HN 2.143 nan 8.360 nan 0.000 0.422 74 G N 3.479 112.306 108.800 0.046 0.000 3.209 74 G HA2 -0.110 3.850 3.960 0.000 0.000 0.686 74 G HA3 -0.110 3.850 3.960 0.000 0.000 0.686 74 G C -0.911 174.070 174.900 0.135 0.000 1.065 74 G CA -0.839 44.320 45.100 0.097 0.000 0.812 74 G HN 0.665 nan 8.290 nan 0.000 0.573 75 H N 0.580 119.610 119.070 -0.066 0.000 2.961 75 H HA 0.648 5.204 4.556 0.000 0.000 0.371 75 H C 0.155 175.453 175.328 -0.050 0.000 1.190 75 H CA -1.084 54.919 56.048 -0.073 0.000 1.138 75 H CB 1.505 31.204 29.762 -0.105 0.000 1.816 75 H HN 0.589 nan 8.280 nan 0.000 0.551 76 N N 2.511 121.162 118.700 -0.081 0.000 2.451 76 N HA 0.122 4.862 4.740 0.000 0.000 0.264 76 N C -0.759 174.692 175.510 -0.098 0.000 1.167 76 N CA -0.307 52.670 53.050 -0.121 0.000 0.898 76 N CB 0.110 38.568 38.487 -0.049 0.000 1.176 76 N HN 0.453 nan 8.380 nan 0.000 0.507 77 L N 1.012 122.155 121.223 -0.133 0.000 2.264 77 L HA 0.303 4.643 4.340 0.000 0.000 0.287 77 L C 0.614 177.458 176.870 -0.042 0.000 1.039 77 L CA -0.374 54.470 54.840 0.006 0.000 0.829 77 L CB 1.103 43.282 42.059 0.201 0.000 1.211 77 L HN 0.072 nan 8.230 nan 0.000 0.427 78 Q N 1.272 121.052 119.800 -0.033 0.000 2.547 78 Q HA 0.211 4.551 4.340 0.000 0.000 0.181 78 Q C 0.682 176.653 176.000 -0.048 0.000 1.005 78 Q CA -0.907 54.872 55.803 -0.039 0.000 1.005 78 Q CB 1.154 29.878 28.738 -0.024 0.000 1.574 78 Q HN 0.463 nan 8.270 nan 0.000 0.499 79 E N 0.882 121.030 120.200 -0.086 0.000 1.998 79 E HA -0.209 4.141 4.350 0.000 0.000 0.221 79 E C 1.181 177.585 176.600 -0.326 0.000 1.018 79 E CA 1.755 58.004 56.400 -0.253 0.000 0.891 79 E CB -0.387 29.116 29.700 -0.329 0.000 0.807 79 E HN 0.457 nan 8.360 nan 0.000 0.523 80 H N -0.183 118.889 119.070 0.005 0.000 2.770 80 H HA 0.227 4.783 4.556 0.000 0.000 0.315 80 H C -0.179 175.154 175.328 0.008 0.000 1.127 80 H CA -0.200 55.851 56.048 0.006 0.000 1.155 80 H CB -0.183 29.578 29.762 -0.001 0.000 1.397 80 H HN -0.108 nan 8.280 nan 0.000 0.538 81 S N 0.988 116.727 115.700 0.066 0.000 2.549 81 S HA 0.093 4.563 4.470 0.000 0.000 0.286 81 S C 0.411 175.054 174.600 0.072 0.000 1.314 81 S CA -0.521 57.716 58.200 0.062 0.000 1.062 81 S CB 0.843 64.068 63.200 0.043 0.000 0.865 81 S HN 0.168 nan 8.310 nan 0.000 0.498 82 V N 4.820 124.782 119.914 0.080 0.000 2.406 82 V HA 0.366 4.486 4.120 0.000 0.000 0.272 82 V C 0.297 176.508 176.094 0.195 0.000 1.043 82 V CA -0.389 61.969 62.300 0.097 0.000 0.915 82 V CB 0.723 32.557 31.823 0.019 0.000 0.988 82 V HN 0.669 nan 8.190 nan 0.000 0.466 83 V N 5.344 125.380 119.914 0.203 0.000 3.158 83 V HA 0.576 4.696 4.120 0.000 0.000 0.315 83 V C -0.460 175.770 176.094 0.227 0.000 1.148 83 V CA -0.913 61.495 62.300 0.180 0.000 1.042 83 V CB 2.449 34.315 31.823 0.071 0.000 1.101 83 V HN 0.725 nan 8.190 nan 0.000 0.448 84 L N 2.147 123.372 121.223 0.003 0.000 2.343 84 L HA 0.627 4.967 4.340 0.000 0.000 0.278 84 L C -1.053 175.803 176.870 -0.024 0.000 0.996 84 L CA -0.591 54.213 54.840 -0.060 0.000 0.831 84 L CB 1.376 43.162 42.059 -0.455 0.000 1.232 84 L HN 0.586 nan 8.230 nan 0.000 0.413 85 I N 4.602 125.218 120.570 0.077 0.000 2.474 85 I HA 0.236 4.406 4.170 0.000 0.000 0.287 85 I C 1.049 177.326 176.117 0.267 0.000 1.048 85 I CA 0.460 61.839 61.300 0.132 0.000 1.383 85 I CB 1.307 39.363 38.000 0.094 0.000 1.412 85 I HN 0.724 nan 8.210 nan 0.000 0.531 86 R N 4.573 125.254 120.500 0.302 0.000 2.103 86 R HA 0.299 4.639 4.340 0.000 0.000 0.212 86 R C 0.183 176.702 176.300 0.364 0.000 1.107 86 R CA 0.692 57.072 56.100 0.467 0.000 1.025 86 R CB 0.124 30.618 30.300 0.323 0.000 0.929 86 R HN 0.880 nan 8.270 nan 0.000 0.456 87 G N -0.432 108.537 108.800 0.281 0.000 3.269 87 G HA2 0.106 4.066 3.960 0.000 0.000 0.668 87 G HA3 0.106 4.066 3.960 0.000 0.000 0.668 87 G C -0.363 174.506 174.900 -0.051 0.000 1.100 87 G CA -0.337 44.819 45.100 0.093 0.000 0.940 87 G HN 0.649 nan 8.290 nan 0.000 0.438 88 G N 1.804 110.479 108.800 -0.208 0.000 2.139 88 G HA2 0.716 4.676 3.960 0.000 0.000 0.315 88 G HA3 0.716 4.676 3.960 0.000 0.000 0.315 88 G C -0.067 174.576 174.900 -0.427 0.000 1.599 88 G CA 0.250 45.179 45.100 -0.284 0.000 0.960 88 G HN 1.649 nan 8.290 nan 0.000 0.615 89 R N -0.062 120.246 120.500 -0.319 0.000 2.980 89 R HA 0.553 4.893 4.340 0.000 0.000 0.285 89 R C -0.603 175.540 176.300 -0.262 0.000 1.072 89 R CA -0.283 55.658 56.100 -0.266 0.000 1.203 89 R CB 0.459 30.645 30.300 -0.189 0.000 1.163 89 R HN 0.447 nan 8.270 nan 0.000 0.545 90 V N 1.210 121.016 119.914 -0.179 0.000 2.516 90 V HA 0.123 4.243 4.120 0.000 0.000 0.271 90 V C 0.566 176.589 176.094 -0.118 0.000 0.992 90 V CA -0.732 61.472 62.300 -0.160 0.000 0.857 90 V CB 0.972 32.676 31.823 -0.199 0.000 1.047 90 V HN 0.928 nan 8.190 nan 0.000 0.455 91 K N 2.364 122.707 120.400 -0.094 0.000 2.318 91 K HA -0.231 4.089 4.320 0.000 0.000 0.204 91 K C 0.927 177.488 176.600 -0.066 0.000 1.044 91 K CA 2.241 58.487 56.287 -0.069 0.000 0.932 91 K CB 0.040 32.507 32.500 -0.054 0.000 0.734 91 K HN 0.601 nan 8.250 nan 0.000 0.473 92 D N -0.900 119.448 120.400 -0.086 0.000 2.395 92 D HA 0.219 4.859 4.640 0.000 0.000 0.213 92 D C -0.800 175.454 176.300 -0.077 0.000 1.110 92 D CA 0.121 54.075 54.000 -0.076 0.000 0.835 92 D CB 0.364 41.114 40.800 -0.082 0.000 0.965 92 D HN 0.123 nan 8.370 nan 0.000 0.505 93 L N 1.122 122.297 121.223 -0.079 0.000 2.457 93 L HA 0.395 4.735 4.340 0.000 0.000 0.266 93 L C -2.485 174.369 176.870 -0.026 0.000 0.979 93 L CA -1.922 52.886 54.840 -0.052 0.000 0.857 93 L CB 2.308 44.327 42.059 -0.068 0.000 1.213 93 L HN -0.313 nan 8.230 nan 0.000 0.418 94 P HA 0.033 nan 4.420 nan 0.000 0.264 94 P C 0.922 178.231 177.300 0.016 0.000 1.183 94 P CA 0.592 63.691 63.100 -0.001 0.000 0.763 94 P CB 0.700 32.402 31.700 0.003 0.000 0.807 95 G N 1.777 110.589 108.800 0.020 0.000 2.233 95 G HA2 -0.226 3.734 3.960 0.000 0.000 0.270 95 G HA3 -0.226 3.734 3.960 0.000 0.000 0.270 95 G C 0.009 174.957 174.900 0.079 0.000 1.011 95 G CA 0.030 45.159 45.100 0.048 0.000 0.762 95 G HN 0.505 nan 8.290 nan 0.000 0.511 96 V N 0.274 120.221 119.914 0.055 0.000 2.257 96 V HA 0.402 4.522 4.120 0.000 0.000 0.269 96 V C 0.979 177.095 176.094 0.035 0.000 1.040 96 V CA -0.504 61.853 62.300 0.095 0.000 0.813 96 V CB 0.962 32.831 31.823 0.076 0.000 1.065 96 V HN 0.417 nan 8.190 nan 0.000 0.457 97 R N 2.546 123.078 120.500 0.052 0.000 2.546 97 R HA 0.374 4.714 4.340 0.000 0.000 0.320 97 R C -0.986 174.971 176.300 -0.571 0.000 1.021 97 R CA -0.020 55.917 56.100 -0.272 0.000 1.088 97 R CB 0.441 30.513 30.300 -0.381 0.000 1.278 97 R HN 0.587 nan 8.270 nan 0.000 0.557 98 Y N -1.085 119.210 120.300 -0.009 0.000 2.562 98 Y HA 0.398 4.948 4.550 -0.000 0.000 0.345 98 Y C -0.088 175.890 175.900 0.130 0.000 1.045 98 Y CA -1.092 57.024 58.100 0.028 0.000 1.028 98 Y CB 1.411 39.906 38.460 0.058 0.000 1.297 98 Y HN -0.059 nan 8.280 nan 0.000 0.463 99 H N 1.410 120.618 119.070 0.230 0.000 2.529 99 H HA 0.589 5.145 4.556 0.000 0.000 0.348 99 H C -0.901 174.483 175.328 0.093 0.000 1.152 99 H CA -1.019 55.123 56.048 0.157 0.000 1.202 99 H CB 1.936 31.776 29.762 0.130 0.000 1.562 99 H HN 0.476 nan 8.280 nan 0.000 0.515 100 I N 3.280 123.908 120.570 0.096 0.000 2.325 100 I HA 0.019 4.189 4.170 0.000 0.000 0.291 100 I C -0.137 175.929 176.117 -0.086 0.000 1.019 100 I CA -0.548 60.743 61.300 -0.015 0.000 1.302 100 I CB 1.158 39.106 38.000 -0.087 0.000 1.401 100 I HN 0.263 nan 8.210 nan 0.000 0.485 101 V N 7.866 127.721 119.914 -0.097 0.000 2.425 101 V HA 0.052 4.172 4.120 0.000 0.000 0.276 101 V C 0.772 176.759 176.094 -0.177 0.000 1.017 101 V CA -0.338 61.862 62.300 -0.168 0.000 1.062 101 V CB -0.424 31.219 31.823 -0.300 0.000 0.997 101 V HN 0.567 nan 8.190 nan 0.000 0.476 102 R N 3.775 124.178 120.500 -0.162 0.000 2.491 102 R HA 0.364 4.704 4.340 0.000 0.000 0.283 102 R C 1.243 177.476 176.300 -0.112 0.000 1.072 102 R CA 0.626 56.643 56.100 -0.139 0.000 1.048 102 R CB 0.389 30.601 30.300 -0.147 0.000 0.983 102 R HN 1.117 nan 8.270 nan 0.000 0.450 103 G N 0.653 109.396 108.800 -0.093 0.000 2.142 103 G HA2 -0.220 3.740 3.960 0.000 0.000 0.225 103 G HA3 -0.220 3.740 3.960 0.000 0.000 0.225 103 G C -0.451 174.379 174.900 -0.118 0.000 1.015 103 G CA -0.023 45.029 45.100 -0.079 0.000 0.716 103 G HN 0.411 nan 8.290 nan 0.000 0.508 104 V N 0.177 119.990 119.914 -0.168 0.000 2.686 104 V HA 0.716 4.836 4.120 0.000 0.000 0.306 104 V C 0.836 176.823 176.094 -0.177 0.000 1.065 104 V CA -0.413 61.708 62.300 -0.297 0.000 0.894 104 V CB 1.004 32.475 31.823 -0.587 0.000 1.004 104 V HN 0.662 nan 8.190 nan 0.000 0.424 105 Y N 1.430 121.712 120.300 -0.029 0.000 2.896 105 Y HA -0.351 4.199 4.550 0.000 0.000 0.466 105 Y C 1.173 177.064 175.900 -0.015 0.000 1.197 105 Y CA 0.602 58.691 58.100 -0.018 0.000 2.513 105 Y CB -0.789 37.662 38.460 -0.015 0.000 1.232 105 Y HN 0.611 nan 8.280 nan 0.000 0.632 106 D N 1.639 122.159 120.400 0.200 0.000 2.338 106 D HA 0.255 4.895 4.640 0.000 0.000 0.239 106 D C 0.139 176.475 176.300 0.059 0.000 1.095 106 D CA 0.998 55.055 54.000 0.095 0.000 0.888 106 D CB -0.262 40.583 40.800 0.076 0.000 0.899 106 D HN 0.479 nan 8.370 nan 0.000 0.525 107 A N 0.921 123.769 122.820 0.047 0.000 2.316 107 A HA 0.587 4.907 4.320 0.000 0.000 0.311 107 A C 0.526 178.099 177.584 -0.018 0.000 1.339 107 A CA -0.546 51.489 52.037 -0.004 0.000 0.960 107 A CB 0.370 19.338 19.000 -0.053 0.000 1.152 107 A HN 0.141 nan 8.150 nan 0.000 0.547 108 A N 2.496 125.310 122.820 -0.009 0.000 2.332 108 A HA 0.647 4.967 4.320 0.000 0.000 0.258 108 A C 0.958 178.529 177.584 -0.021 0.000 1.087 108 A CA 0.244 52.274 52.037 -0.011 0.000 0.802 108 A CB 0.115 19.113 19.000 -0.005 0.000 1.042 108 A HN 1.410 nan 8.150 nan 0.000 0.489 109 G N -0.812 107.980 108.800 -0.013 0.000 2.616 109 G HA2 0.454 4.414 3.960 0.000 0.000 0.268 109 G HA3 0.454 4.414 3.960 0.000 0.000 0.268 109 G C -0.180 174.724 174.900 0.007 0.000 1.213 109 G CA -0.441 44.656 45.100 -0.005 0.000 0.926 109 G HN 0.907 nan 8.290 nan 0.000 0.523 110 V N 0.895 120.830 119.914 0.035 0.000 2.479 110 V HA 0.111 4.231 4.120 0.000 0.000 0.281 110 V C 0.927 177.045 176.094 0.040 0.000 1.031 110 V CA -0.401 61.927 62.300 0.046 0.000 1.038 110 V CB 0.671 32.567 31.823 0.121 0.000 0.981 110 V HN 0.714 nan 8.190 nan 0.000 0.478 111 K N 4.317 124.732 120.400 0.026 0.000 2.416 111 K HA 0.018 4.338 4.320 0.000 0.000 0.283 111 K C 0.179 176.794 176.600 0.023 0.000 1.037 111 K CA 0.053 56.352 56.287 0.019 0.000 0.995 111 K CB 0.064 32.571 32.500 0.012 0.000 0.938 111 K HN 0.814 nan 8.250 nan 0.000 0.475 112 D N 0.961 121.372 120.400 0.018 0.000 2.981 112 D HA -0.171 4.469 4.640 0.000 0.000 0.223 112 D C -0.283 176.029 176.300 0.019 0.000 1.151 112 D CA 0.912 54.921 54.000 0.016 0.000 0.827 112 D CB -0.646 40.162 40.800 0.014 0.000 1.101 112 D HN 0.611 nan 8.370 nan 0.000 0.426 113 R N 0.617 121.132 120.500 0.025 0.000 2.649 113 R HA 0.502 4.842 4.340 0.000 0.000 0.270 113 R C 1.324 177.623 176.300 -0.000 0.000 1.105 113 R CA 0.258 56.371 56.100 0.022 0.000 1.193 113 R CB 0.679 31.004 30.300 0.043 0.000 1.120 113 R HN 0.034 nan 8.270 nan 0.000 0.561 114 K N -0.160 120.228 120.400 -0.019 0.000 2.937 114 K HA 0.172 4.492 4.320 0.000 0.000 0.194 114 K C 0.355 176.928 176.600 -0.045 0.000 1.589 114 K CA -0.416 55.856 56.287 -0.025 0.000 1.303 114 K CB 0.210 32.700 32.500 -0.018 0.000 1.864 114 K HN 0.232 nan 8.250 nan 0.000 0.608 115 K N 1.850 122.212 120.400 -0.064 0.000 3.065 115 K HA 0.111 4.431 4.320 0.000 0.000 0.355 115 K C 0.179 176.706 176.600 -0.122 0.000 1.026 115 K CA 0.547 56.782 56.287 -0.086 0.000 1.177 115 K CB -0.488 31.954 32.500 -0.097 0.000 1.076 115 K HN 0.056 nan 8.250 nan 0.000 0.456 116 S N 2.149 117.747 115.700 -0.170 0.000 2.752 116 S HA 0.001 4.471 4.470 0.000 0.000 0.329 116 S C 0.917 175.369 174.600 -0.247 0.000 1.204 116 S CA 0.245 58.327 58.200 -0.197 0.000 1.252 116 S CB -0.219 62.836 63.200 -0.240 0.000 1.053 116 S HN 0.286 nan 8.310 nan 0.000 0.533 117 R N 1.624 122.048 120.500 -0.127 0.000 2.308 117 R HA 0.103 4.443 4.340 0.000 0.000 0.202 117 R C 2.356 178.645 176.300 -0.018 0.000 0.898 117 R CA 0.465 56.524 56.100 -0.068 0.000 1.046 117 R CB -0.170 30.112 30.300 -0.030 0.000 1.026 117 R HN 0.622 nan 8.270 nan 0.000 0.512 118 S N 1.662 117.345 115.700 -0.029 0.000 2.351 118 S HA -0.117 4.353 4.470 0.000 0.000 0.220 118 S C 0.609 175.232 174.600 0.039 0.000 1.035 118 S CA 1.255 59.455 58.200 0.000 0.000 1.031 118 S CB 0.049 63.246 63.200 -0.004 0.000 0.928 118 S HN 0.152 nan 8.310 nan 0.000 0.433 119 K N 0.459 120.888 120.400 0.048 0.000 2.322 119 K HA 0.193 4.513 4.320 0.000 0.000 0.283 119 K C -0.602 176.244 176.600 0.410 0.000 1.042 119 K CA -0.005 56.405 56.287 0.205 0.000 0.958 119 K CB 0.288 32.899 32.500 0.185 0.000 0.984 119 K HN 0.454 nan 8.250 nan 0.000 0.473 120 Y N -0.572 119.698 120.300 -0.050 0.000 4.948 120 Y HA -0.171 4.379 4.550 0.000 0.000 0.269 120 Y C 0.759 176.625 175.900 -0.056 0.000 0.887 120 Y CA 0.578 58.643 58.100 -0.058 0.000 1.818 120 Y CB -2.389 36.044 38.460 -0.045 0.000 1.265 120 Y HN 1.031 nan 8.280 nan 0.000 0.536 121 G N 1.933 110.788 108.800 0.093 0.000 2.376 121 G HA2 0.002 3.962 3.960 0.000 0.000 0.226 121 G HA3 0.002 3.962 3.960 0.000 0.000 0.226 121 G C 0.062 174.977 174.900 0.024 0.000 0.268 121 G CA 1.337 46.451 45.100 0.024 0.000 1.066 121 G HN 0.588 nan 8.290 nan 0.000 0.474 122 T N 3.743 118.311 114.554 0.023 0.000 2.971 122 T HA 0.394 4.744 4.350 0.000 0.000 0.304 122 T C 0.121 174.824 174.700 0.004 0.000 1.038 122 T CA -1.079 61.031 62.100 0.016 0.000 1.007 122 T CB 1.674 70.558 68.868 0.027 0.000 1.055 122 T HN 0.466 nan 8.240 nan 0.000 0.451 123 K N 1.756 122.158 120.400 0.002 0.000 2.469 123 K HA 0.116 4.436 4.320 0.000 0.000 0.274 123 K C 0.366 176.964 176.600 -0.002 0.000 0.983 123 K CA -0.475 55.811 56.287 -0.001 0.000 0.974 123 K CB 0.459 32.958 32.500 -0.001 0.000 0.913 123 K HN 0.393 nan 8.250 nan 0.000 0.493 124 K N 4.704 125.101 120.400 -0.004 0.000 2.351 124 K HA 0.042 4.362 4.320 0.000 0.000 0.287 124 K C -2.067 174.531 176.600 -0.004 0.000 1.068 124 K CA -1.330 54.954 56.287 -0.006 0.000 0.998 124 K CB -0.250 32.246 32.500 -0.006 0.000 0.968 124 K HN 0.277 nan 8.250 nan 0.000 0.464 125 P HA -0.070 nan 4.420 nan 0.000 0.256 125 P C -0.857 176.441 177.300 -0.003 0.000 1.189 125 P CA -0.102 62.997 63.100 -0.003 0.000 0.808 125 P CB 0.390 32.088 31.700 -0.004 0.000 0.793 126 K N 3.935 124.333 120.400 -0.002 0.000 2.430 126 K HA -0.025 4.295 4.320 0.000 0.000 0.280 126 K C 0.070 176.668 176.600 -0.002 0.000 1.063 126 K CA 0.425 56.711 56.287 -0.002 0.000 1.071 126 K CB -0.088 32.411 32.500 -0.001 0.000 0.899 126 K HN 0.378 nan 8.250 nan 0.000 0.473 127 E N 2.714 122.912 120.200 -0.003 0.000 2.223 127 E HA 0.347 4.697 4.350 0.000 0.000 0.282 127 E C -0.607 175.992 176.600 -0.002 0.000 1.046 127 E CA -0.436 55.962 56.400 -0.003 0.000 0.857 127 E CB 1.178 30.876 29.700 -0.004 0.000 1.055 127 E HN 0.681 nan 8.360 nan 0.000 0.409 128 A N 0.000 122.819 122.820 -0.002 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 128 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486