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 3e1a_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATVNQLVRKP RARKVAKSNV PALEACPQKR GVCTRVYTTT PKKPNSALRK DATA SEQUENCE VCRVRLTNGF EVTSYIGGEG HNLQEHSVIL IRGGRVKDLP GVRYHTVRGA DATA SEQUENCE LDCSGVKDRK QARSKYGVKR PKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 T N 0.944 115.496 114.554 -0.004 0.000 2.987 2 T HA 0.417 4.767 4.350 0.001 0.000 0.288 2 T C 1.260 175.957 174.700 -0.004 0.000 0.981 2 T CA 0.220 62.317 62.100 -0.004 0.000 1.031 2 T CB 0.115 68.980 68.868 -0.004 0.000 0.976 2 T HN 1.327 nan 8.240 nan 0.000 0.612 3 V N 1.908 121.820 119.914 -0.004 0.000 2.720 3 V HA -0.106 4.015 4.120 0.001 0.000 0.256 3 V C 2.220 178.311 176.094 -0.005 0.000 1.082 3 V CA 1.722 64.019 62.300 -0.005 0.000 1.101 3 V CB -1.320 30.500 31.823 -0.004 0.000 0.693 3 V HN 0.797 nan 8.190 nan 0.000 0.479 4 N N -0.355 118.342 118.700 -0.005 0.000 2.244 4 N HA -0.140 4.601 4.740 0.001 0.000 0.183 4 N C 2.017 177.524 175.510 -0.006 0.000 1.016 4 N CA 1.292 54.339 53.050 -0.006 0.000 0.866 4 N CB -0.055 38.429 38.487 -0.005 0.000 0.980 4 N HN 0.555 nan 8.380 nan 0.000 0.430 5 Q N -0.077 119.719 119.800 -0.006 0.000 2.107 5 Q HA -0.032 4.309 4.340 0.001 0.000 0.195 5 Q C 1.962 177.958 176.000 -0.007 0.000 0.964 5 Q CA 0.386 56.185 55.803 -0.006 0.000 0.833 5 Q CB -0.492 28.242 28.738 -0.006 0.000 0.910 5 Q HN 0.380 nan 8.270 nan 0.000 0.465 6 L N 0.928 122.147 121.223 -0.006 0.000 2.042 6 L HA -0.109 4.232 4.340 0.001 0.000 0.210 6 L C 2.248 179.114 176.870 -0.007 0.000 1.076 6 L CA 1.390 56.227 54.840 -0.006 0.000 0.749 6 L CB -0.873 41.183 42.059 -0.005 0.000 0.893 6 L HN 0.051 nan 8.230 nan 0.000 0.432 7 V N 0.847 120.757 119.914 -0.007 0.000 2.688 7 V HA -0.261 3.859 4.120 0.001 0.000 0.256 7 V C 2.752 178.841 176.094 -0.008 0.000 1.084 7 V CA 1.427 63.723 62.300 -0.007 0.000 1.103 7 V CB -0.481 31.338 31.823 -0.007 0.000 0.688 7 V HN 0.510 nan 8.190 nan 0.000 0.480 8 R N 0.751 121.246 120.500 -0.009 0.000 2.152 8 R HA -0.088 4.252 4.340 0.001 0.000 0.232 8 R C 1.639 177.933 176.300 -0.010 0.000 1.117 8 R CA 1.608 57.702 56.100 -0.010 0.000 0.981 8 R CB -0.139 30.155 30.300 -0.010 0.000 0.870 8 R HN 0.704 nan 8.270 nan 0.000 0.451 9 K N -2.061 118.333 120.400 -0.010 0.000 2.612 9 K HA 0.133 4.454 4.320 0.001 0.000 0.177 9 K C -1.860 174.735 176.600 -0.009 0.000 1.333 9 K CA -0.298 55.983 56.287 -0.010 0.000 1.120 9 K CB 0.202 32.696 32.500 -0.011 0.000 1.121 9 K HN -0.049 nan 8.250 nan 0.000 0.556 10 P HA -0.031 nan 4.420 nan 0.000 0.215 10 P C 0.913 178.209 177.300 -0.007 0.000 1.157 10 P CA 1.154 64.250 63.100 -0.007 0.000 0.859 10 P CB 0.249 31.945 31.700 -0.007 0.000 0.786 11 R N -2.296 118.200 120.500 -0.007 0.000 2.688 11 R HA 0.401 4.742 4.340 0.001 0.000 0.236 11 R C 0.578 176.873 176.300 -0.007 0.000 0.981 11 R CA 0.398 56.493 56.100 -0.007 0.000 1.139 11 R CB 0.110 30.407 30.300 -0.006 0.000 1.677 11 R HN 0.108 nan 8.270 nan 0.000 0.554 12 A N 1.512 124.327 122.820 -0.008 0.000 2.492 12 A HA 0.115 4.435 4.320 0.001 0.000 0.236 12 A C 0.591 178.170 177.584 -0.009 0.000 1.078 12 A CA 0.413 52.445 52.037 -0.008 0.000 0.773 12 A CB 0.221 19.215 19.000 -0.008 0.000 1.023 12 A HN 0.437 nan 8.150 nan 0.000 0.504 13 R N 0.205 120.699 120.500 -0.010 0.000 2.544 13 R HA 0.171 4.511 4.340 0.001 0.000 0.303 13 R C 0.607 176.900 176.300 -0.013 0.000 0.939 13 R CA 0.168 56.261 56.100 -0.011 0.000 1.102 13 R CB -0.326 29.968 30.300 -0.010 0.000 1.440 13 R HN 0.552 nan 8.270 nan 0.000 0.532 14 K N 2.194 122.586 120.400 -0.013 0.000 2.365 14 K HA 0.021 4.342 4.320 0.001 0.000 0.197 14 K C 0.496 177.087 176.600 -0.015 0.000 1.042 14 K CA 0.745 57.024 56.287 -0.014 0.000 0.987 14 K CB -0.170 32.323 32.500 -0.012 0.000 0.779 14 K HN 0.193 nan 8.250 nan 0.000 0.484 15 V N -0.501 119.405 119.914 -0.014 0.000 5.698 15 V HA -0.299 3.822 4.120 0.001 0.000 0.273 15 V C 1.019 177.105 176.094 -0.015 0.000 0.770 15 V CA 0.446 62.738 62.300 -0.014 0.000 0.993 15 V CB -2.236 29.578 31.823 -0.015 0.000 1.119 15 V HN 0.271 nan 8.190 nan 0.000 0.431 16 A N 3.095 125.908 122.820 -0.013 0.000 2.084 16 A HA -0.161 4.160 4.320 0.001 0.000 0.221 16 A C 1.474 179.049 177.584 -0.014 0.000 1.161 16 A CA 1.614 53.644 52.037 -0.012 0.000 0.653 16 A CB -0.281 18.713 19.000 -0.010 0.000 0.802 16 A HN 1.163 nan 8.150 nan 0.000 0.457 17 K N 1.139 121.529 120.400 -0.016 0.000 2.405 17 K HA 0.029 4.349 4.320 0.001 0.000 0.273 17 K C 0.835 177.422 176.600 -0.022 0.000 1.116 17 K CA 0.748 57.024 56.287 -0.018 0.000 1.155 17 K CB 0.116 32.605 32.500 -0.019 0.000 0.858 17 K HN 0.443 nan 8.250 nan 0.000 0.477 18 S N 2.730 118.416 115.700 -0.023 0.000 2.733 18 S HA -0.034 4.437 4.470 0.001 0.000 0.247 18 S C 0.083 174.661 174.600 -0.037 0.000 1.043 18 S CA -0.381 57.802 58.200 -0.029 0.000 1.066 18 S CB -0.201 62.985 63.200 -0.023 0.000 1.045 18 S HN 0.859 nan 8.310 nan 0.000 0.586 19 N N 1.762 120.442 118.700 -0.035 0.000 2.696 19 N HA -0.171 4.569 4.740 0.001 0.000 0.306 19 N C -0.338 175.140 175.510 -0.054 0.000 1.240 19 N CA 1.074 54.100 53.050 -0.041 0.000 0.704 19 N CB -0.206 38.256 38.487 -0.042 0.000 1.027 19 N HN 0.715 nan 8.380 nan 0.000 0.544 20 V N 2.489 122.375 119.914 -0.046 0.000 2.320 20 V HA 0.443 4.563 4.120 0.001 0.000 0.257 20 V C -1.306 174.770 176.094 -0.030 0.000 0.996 20 V CA -1.307 60.959 62.300 -0.056 0.000 0.928 20 V CB 0.655 32.452 31.823 -0.043 0.000 1.169 20 V HN 0.457 nan 8.190 nan 0.000 0.475 21 P HA 0.629 nan 4.420 nan 0.000 0.275 21 P C 0.221 177.538 177.300 0.028 0.000 1.270 21 P CA 0.746 63.842 63.100 -0.007 0.000 0.791 21 P CB 0.929 32.617 31.700 -0.019 0.000 1.089 22 A N -1.248 121.600 122.820 0.047 0.000 2.435 22 A HA -0.076 4.245 4.320 0.001 0.000 0.686 22 A C -0.265 177.370 177.584 0.084 0.000 0.139 22 A CA 0.367 52.452 52.037 0.080 0.000 0.032 22 A CB -1.413 17.660 19.000 0.122 0.000 3.974 22 A HN 0.593 nan 8.150 nan 0.000 0.548 23 L N 0.250 121.515 121.223 0.071 0.000 3.485 23 L HA 0.399 4.740 4.340 0.001 0.000 0.175 23 L C 1.565 178.464 176.870 0.048 0.000 1.195 23 L CA 1.935 56.811 54.840 0.060 0.000 0.874 23 L CB -1.016 41.069 42.059 0.043 0.000 1.680 23 L HN 1.411 nan 8.230 nan 0.000 0.599 24 E N -0.469 119.753 120.200 0.036 0.000 3.812 24 E HA -0.267 4.084 4.350 0.001 0.000 0.321 24 E C 0.424 177.034 176.600 0.017 0.000 0.674 24 E CA 1.601 58.017 56.400 0.027 0.000 1.113 24 E CB -0.964 28.754 29.700 0.031 0.000 1.602 24 E HN 0.710 nan 8.360 nan 0.000 0.440 25 A N -2.188 120.641 122.820 0.016 0.000 1.717 25 A HA 0.498 4.818 4.320 0.001 0.000 0.130 25 A C -0.460 177.130 177.584 0.010 0.000 1.521 25 A CA 0.157 52.199 52.037 0.008 0.000 2.623 25 A CB 0.389 19.388 19.000 -0.001 0.000 2.723 25 A HN 0.785 nan 8.150 nan 0.000 1.296 26 C N -1.999 117.304 119.300 0.005 0.000 3.090 26 C HA 0.847 5.308 4.460 0.001 0.000 0.305 26 C C -1.908 173.083 174.990 0.001 0.000 1.292 26 C CA -0.536 58.485 59.018 0.005 0.000 1.482 26 C CB 1.150 28.888 27.740 -0.005 0.000 1.897 26 C HN 0.530 nan 8.230 nan 0.000 0.469 27 P HA 0.044 nan 4.420 nan 0.000 0.218 27 P C 0.081 177.363 177.300 -0.029 0.000 1.151 27 P CA 1.101 64.216 63.100 0.025 0.000 0.850 27 P CB 0.145 31.888 31.700 0.071 0.000 0.801 28 Q N 0.954 120.738 119.800 -0.027 0.000 2.348 28 Q HA 0.242 4.582 4.340 0.001 0.000 0.251 28 Q C -0.174 175.789 176.000 -0.062 0.000 1.113 28 Q CA 0.575 56.351 55.803 -0.045 0.000 0.902 28 Q CB 0.607 29.327 28.738 -0.030 0.000 1.333 28 Q HN 0.048 nan 8.270 nan 0.000 0.457 29 K N 1.161 121.506 120.400 -0.091 0.000 2.439 29 K HA 0.451 4.771 4.320 0.001 0.000 0.260 29 K C -1.175 175.370 176.600 -0.091 0.000 1.032 29 K CA -0.788 55.441 56.287 -0.096 0.000 0.882 29 K CB 1.417 33.835 32.500 -0.136 0.000 1.420 29 K HN 0.189 nan 8.250 nan 0.000 0.455 30 R N 0.125 120.578 120.500 -0.079 0.000 2.349 30 R HA 0.550 4.891 4.340 0.001 0.000 0.299 30 R C -0.499 175.751 176.300 -0.084 0.000 1.027 30 R CA -0.646 55.412 56.100 -0.070 0.000 0.958 30 R CB 1.139 31.409 30.300 -0.050 0.000 1.047 30 R HN 0.754 nan 8.270 nan 0.000 0.468 31 G N 1.610 110.364 108.800 -0.078 0.000 2.760 31 G HA2 0.346 4.307 3.960 0.001 0.000 0.285 31 G HA3 0.346 4.307 3.960 0.001 0.000 0.285 31 G C -0.283 174.582 174.900 -0.058 0.000 1.496 31 G CA -0.591 44.461 45.100 -0.081 0.000 1.026 31 G HN 0.410 nan 8.290 nan 0.000 0.536 32 V N 0.443 120.323 119.914 -0.057 0.000 2.694 32 V HA 0.084 4.205 4.120 0.001 0.000 0.306 32 V C 1.193 177.254 176.094 -0.055 0.000 1.054 32 V CA -0.293 61.974 62.300 -0.055 0.000 1.161 32 V CB 0.485 32.271 31.823 -0.062 0.000 0.916 32 V HN 0.677 nan 8.190 nan 0.000 0.490 33 C N 3.458 122.729 119.300 -0.049 0.000 2.539 33 C HA 0.060 4.520 4.460 0.001 0.000 0.271 33 C C 2.268 177.214 174.990 -0.073 0.000 1.412 33 C CA 0.870 59.858 59.018 -0.051 0.000 1.729 33 C CB -2.265 25.459 27.740 -0.026 0.000 1.739 33 C HN 1.281 nan 8.230 nan 0.000 0.570 34 T N 0.505 115.012 114.554 -0.078 0.000 12.383 34 T HA -0.355 3.996 4.350 0.001 0.000 0.419 34 T C 0.547 175.194 174.700 -0.087 0.000 1.441 34 T CA 2.511 64.559 62.100 -0.087 0.000 2.385 34 T CB -0.488 68.329 68.868 -0.086 0.000 2.852 34 T HN 0.584 nan 8.240 nan 0.000 0.818 35 R N 0.443 120.864 120.500 -0.132 0.000 2.792 35 R HA 0.584 4.925 4.340 0.001 0.000 0.285 35 R C -1.331 174.787 176.300 -0.303 0.000 1.207 35 R CA -0.254 55.752 56.100 -0.156 0.000 1.091 35 R CB 0.785 31.013 30.300 -0.120 0.000 1.263 35 R HN 0.319 nan 8.270 nan 0.000 0.403 36 V N 6.230 126.045 119.914 -0.165 0.000 2.740 36 V HA 0.359 4.480 4.120 0.001 0.000 0.303 36 V C -0.775 175.272 176.094 -0.078 0.000 1.054 36 V CA 0.681 62.897 62.300 -0.140 0.000 1.106 36 V CB 0.207 32.021 31.823 -0.015 0.000 0.957 36 V HN 0.702 nan 8.190 nan 0.000 0.486 37 Y N 3.258 123.578 120.300 0.034 0.000 2.602 37 Y HA 0.538 5.089 4.550 0.001 0.000 0.342 37 Y C 0.750 176.671 175.900 0.034 0.000 1.029 37 Y CA -0.781 57.340 58.100 0.034 0.000 1.080 37 Y CB 2.365 40.847 38.460 0.037 0.000 1.284 37 Y HN 0.382 nan 8.280 nan 0.000 0.485 38 T N -0.711 113.978 114.554 0.225 0.000 3.326 38 T HA 0.031 4.381 4.350 0.001 0.000 0.302 38 T C 0.032 174.787 174.700 0.092 0.000 0.908 38 T CA 0.055 62.235 62.100 0.133 0.000 0.933 38 T CB -0.002 68.925 68.868 0.099 0.000 1.194 38 T HN 0.739 nan 8.240 nan 0.000 0.585 39 T N 1.685 116.281 114.554 0.069 0.000 2.766 39 T HA 0.429 4.779 4.350 0.001 0.000 0.295 39 T C -0.539 174.162 174.700 0.003 0.000 1.024 39 T CA 1.293 63.394 62.100 0.002 0.000 1.018 39 T CB 0.111 68.931 68.868 -0.081 0.000 1.002 39 T HN 0.418 nan 8.240 nan 0.000 0.532 40 T N 2.901 117.447 114.554 -0.014 0.000 3.156 40 T HA -0.040 4.311 4.350 0.001 0.000 0.439 40 T C -2.760 171.945 174.700 0.008 0.000 0.776 40 T CA -1.021 61.074 62.100 -0.007 0.000 2.320 40 T CB -1.320 67.549 68.868 0.001 0.000 1.723 40 T HN 0.734 nan 8.240 nan 0.000 0.714 41 P HA 0.192 nan 4.420 nan 0.000 0.255 41 P C 0.022 177.327 177.300 0.008 0.000 1.151 41 P CA 0.493 63.597 63.100 0.006 0.000 0.767 41 P CB 0.451 32.153 31.700 0.002 0.000 0.736 42 K N 2.525 122.931 120.400 0.011 0.000 2.399 42 K HA 0.307 4.627 4.320 0.001 0.000 0.260 42 K C 1.036 177.641 176.600 0.007 0.000 1.049 42 K CA -0.867 55.426 56.287 0.009 0.000 0.890 42 K CB 1.284 33.792 32.500 0.014 0.000 1.430 42 K HN -0.013 nan 8.250 nan 0.000 0.459 43 K N 0.687 121.089 120.400 0.003 0.000 1.984 43 K HA 0.021 4.342 4.320 0.001 0.000 0.209 43 K C -1.330 175.271 176.600 0.001 0.000 1.046 43 K CA 1.040 57.328 56.287 0.001 0.000 0.934 43 K CB -1.450 31.049 32.500 -0.003 0.000 0.717 43 K HN 0.523 nan 8.250 nan 0.000 0.438 44 P HA 0.031 nan 4.420 nan 0.000 0.259 44 P C -0.754 176.554 177.300 0.012 0.000 1.211 44 P CA 0.118 63.220 63.100 0.003 0.000 0.810 44 P CB -0.147 31.552 31.700 -0.002 0.000 0.815 45 N N 2.157 120.864 118.700 0.012 0.000 2.670 45 N HA 0.018 4.758 4.740 0.001 0.000 0.296 45 N C -0.152 175.372 175.510 0.023 0.000 1.216 45 N CA 0.423 53.483 53.050 0.017 0.000 1.123 45 N CB -0.225 38.270 38.487 0.013 0.000 1.459 45 N HN 0.263 nan 8.380 nan 0.000 0.509 46 S N 0.988 116.708 115.700 0.033 0.000 2.465 46 S HA 0.283 4.753 4.470 0.001 0.000 0.280 46 S C 0.493 175.117 174.600 0.041 0.000 1.232 46 S CA -0.673 57.556 58.200 0.048 0.000 1.066 46 S CB 0.535 63.778 63.200 0.071 0.000 0.929 46 S HN 0.493 nan 8.310 nan 0.000 0.494 47 A N 3.618 126.457 122.820 0.031 0.000 2.292 47 A HA 0.698 5.018 4.320 0.001 0.000 0.319 47 A C 1.032 178.611 177.584 -0.009 0.000 1.206 47 A CA -0.724 51.322 52.037 0.016 0.000 0.835 47 A CB -0.108 18.898 19.000 0.011 0.000 1.164 47 A HN 1.009 nan 8.150 nan 0.000 0.505 48 L N 0.236 121.448 121.223 -0.017 0.000 5.359 48 L HA -0.290 4.051 4.340 0.001 0.000 0.419 48 L C 1.208 178.003 176.870 -0.125 0.000 0.881 48 L CA 1.446 56.236 54.840 -0.083 0.000 1.682 48 L CB -1.171 40.766 42.059 -0.204 0.000 1.375 48 L HN 0.852 nan 8.230 nan 0.000 0.618 49 R N 2.606 123.060 120.500 -0.077 0.000 3.346 49 R HA -0.034 4.307 4.340 0.001 0.000 0.279 49 R C 0.643 176.934 176.300 -0.014 0.000 1.205 49 R CA 0.519 56.586 56.100 -0.054 0.000 0.957 49 R CB -0.326 30.005 30.300 0.053 0.000 1.058 49 R HN 0.362 nan 8.270 nan 0.000 0.460 50 K N 0.161 120.548 120.400 -0.021 0.000 1.925 50 K HA 0.033 4.353 4.320 0.001 0.000 0.216 50 K C -0.279 176.312 176.600 -0.015 0.000 1.159 50 K CA -0.115 56.181 56.287 0.015 0.000 1.219 50 K CB 0.197 32.717 32.500 0.033 0.000 1.143 50 K HN 0.038 nan 8.250 nan 0.000 0.258 51 V N 4.102 124.033 119.914 0.028 0.000 2.381 51 V HA -0.026 4.095 4.120 0.001 0.000 0.257 51 V C 0.878 177.001 176.094 0.048 0.000 1.057 51 V CA -0.912 61.417 62.300 0.048 0.000 1.013 51 V CB -1.065 30.844 31.823 0.144 0.000 1.069 51 V HN 0.928 nan 8.190 nan 0.000 0.484 52 C N 5.594 124.873 119.300 -0.035 0.000 2.347 52 C HA 0.847 5.307 4.460 0.001 0.000 0.366 52 C C 0.504 175.425 174.990 -0.115 0.000 1.241 52 C CA -1.248 57.675 59.018 -0.158 0.000 2.360 52 C CB 0.880 28.531 27.740 -0.149 0.000 2.290 52 C HN 0.978 nan 8.230 nan 0.000 0.587 53 R N 0.970 121.340 120.500 -0.217 0.000 2.536 53 R HA 0.789 5.130 4.340 0.001 0.000 0.279 53 R C -1.468 174.792 176.300 -0.067 0.000 1.001 53 R CA -0.458 55.584 56.100 -0.097 0.000 1.027 53 R CB 0.871 31.093 30.300 -0.130 0.000 1.096 53 R HN 0.653 nan 8.270 nan 0.000 0.502 54 V N 2.475 122.382 119.914 -0.012 0.000 2.555 54 V HA 0.321 4.442 4.120 0.001 0.000 0.302 54 V C 0.076 176.157 176.094 -0.020 0.000 1.038 54 V CA -1.085 61.200 62.300 -0.024 0.000 0.887 54 V CB 1.486 33.295 31.823 -0.023 0.000 0.991 54 V HN 0.755 nan 8.190 nan 0.000 0.434 55 R N 3.860 124.338 120.500 -0.037 0.000 4.556 55 R HA 0.321 4.662 4.340 0.001 0.000 0.197 55 R C -0.565 175.714 176.300 -0.034 0.000 1.791 55 R CA 0.056 56.135 56.100 -0.035 0.000 1.526 55 R CB -1.203 29.071 30.300 -0.043 0.000 1.410 55 R HN 0.697 nan 8.270 nan 0.000 0.826 56 L N 1.867 123.075 121.223 -0.025 0.000 2.361 56 L HA 0.192 4.533 4.340 0.001 0.000 0.278 56 L C 0.159 177.028 176.870 -0.002 0.000 1.113 56 L CA -0.081 54.746 54.840 -0.022 0.000 0.849 56 L CB 1.181 43.227 42.059 -0.021 0.000 1.155 56 L HN 0.298 nan 8.230 nan 0.000 0.452 57 T N 3.066 117.615 114.554 -0.008 0.000 2.855 57 T HA 0.151 4.501 4.350 0.001 0.000 0.290 57 T C 0.724 175.435 174.700 0.019 0.000 0.941 57 T CA 0.095 62.196 62.100 0.001 0.000 1.030 57 T CB -0.280 68.584 68.868 -0.006 0.000 0.935 57 T HN 0.619 nan 8.240 nan 0.000 0.564 58 N N 1.071 119.796 118.700 0.042 0.000 2.036 58 N HA 0.279 5.020 4.740 0.001 0.000 0.228 58 N C 1.399 176.963 175.510 0.090 0.000 1.368 58 N CA 0.053 53.143 53.050 0.068 0.000 0.846 58 N CB 1.029 39.574 38.487 0.096 0.000 1.145 58 N HN 0.720 nan 8.380 nan 0.000 0.502 59 G N 0.757 109.608 108.800 0.085 0.000 2.217 59 G HA2 -0.265 3.696 3.960 0.001 0.000 0.246 59 G HA3 -0.265 3.696 3.960 0.001 0.000 0.246 59 G C -0.170 174.858 174.900 0.213 0.000 0.990 59 G CA 0.115 45.283 45.100 0.114 0.000 0.627 59 G HN 0.285 nan 8.290 nan 0.000 0.522 60 F N 0.399 120.370 119.950 0.034 0.000 2.711 60 F HA 0.609 5.136 4.527 0.000 0.000 0.313 60 F C -0.106 175.723 175.800 0.047 0.000 1.141 60 F CA -0.928 57.094 58.000 0.037 0.000 0.941 60 F CB 1.114 40.135 39.000 0.036 0.000 1.349 60 F HN 0.048 nan 8.300 nan 0.000 0.464 61 E N 1.513 121.648 120.200 -0.108 0.000 2.398 61 E HA 0.476 4.827 4.350 0.001 0.000 0.263 61 E C -1.134 175.619 176.600 0.256 0.000 1.046 61 E CA -0.001 56.428 56.400 0.048 0.000 0.908 61 E CB 1.235 30.885 29.700 -0.084 0.000 0.963 61 E HN 0.444 nan 8.360 nan 0.000 0.431 62 V N -0.879 119.146 119.914 0.186 0.000 3.216 62 V HA 0.732 4.852 4.120 0.001 0.000 0.302 62 V C -0.567 175.637 176.094 0.183 0.000 1.286 62 V CA -0.954 61.475 62.300 0.215 0.000 1.048 62 V CB 1.965 33.961 31.823 0.289 0.000 1.081 62 V HN 0.786 nan 8.190 nan 0.000 0.442 63 T N -0.890 113.787 114.554 0.206 0.000 2.906 63 T HA 0.835 5.185 4.350 0.001 0.000 0.295 63 T C -0.450 174.396 174.700 0.243 0.000 1.075 63 T CA -0.663 61.544 62.100 0.178 0.000 1.005 63 T CB 1.807 70.774 68.868 0.166 0.000 1.136 63 T HN 1.045 nan 8.240 nan 0.000 0.498 64 S N 0.280 116.102 115.700 0.203 0.000 2.536 64 S HA 0.573 5.043 4.470 0.001 0.000 0.287 64 S C -1.642 173.084 174.600 0.209 0.000 1.101 64 S CA -0.725 57.623 58.200 0.246 0.000 0.950 64 S CB 1.163 64.469 63.200 0.177 0.000 1.056 64 S HN 0.687 nan 8.310 nan 0.000 0.481 65 Y N 3.102 123.489 120.300 0.145 0.000 2.301 65 Y HA 0.286 4.837 4.550 0.001 0.000 0.328 65 Y C 1.289 177.267 175.900 0.129 0.000 1.242 65 Y CA -0.468 57.705 58.100 0.122 0.000 1.323 65 Y CB 0.537 39.069 38.460 0.119 0.000 1.266 65 Y HN 0.650 nan 8.280 nan 0.000 0.527 66 I N 1.243 121.325 120.570 -0.814 0.000 3.291 66 I HA 0.199 4.370 4.170 0.001 0.000 0.279 66 I C 1.613 177.606 176.117 -0.207 0.000 1.294 66 I CA 0.510 61.517 61.300 -0.488 0.000 1.428 66 I CB -1.056 36.630 38.000 -0.522 0.000 1.070 66 I HN 0.873 nan 8.210 nan 0.000 0.478 67 G N -0.127 108.676 108.800 0.005 0.000 2.228 67 G HA2 -0.055 3.906 3.960 0.001 0.000 0.270 67 G HA3 -0.055 3.906 3.960 0.001 0.000 0.270 67 G C 0.648 175.746 174.900 0.329 0.000 0.976 67 G CA 0.388 45.712 45.100 0.374 0.000 0.636 67 G HN 1.481 nan 8.290 nan 0.000 0.542 68 G N -1.134 107.803 108.800 0.229 0.000 2.340 68 G HA2 0.633 4.593 3.960 0.001 0.000 0.298 68 G HA3 0.633 4.593 3.960 0.001 0.000 0.298 68 G C -0.286 174.681 174.900 0.112 0.000 1.498 68 G CA 0.367 45.634 45.100 0.278 0.000 0.847 68 G HN 1.087 nan 8.290 nan 0.000 0.594 69 E N -0.501 119.734 120.200 0.058 0.000 2.563 69 E HA 0.440 4.791 4.350 0.001 0.000 0.260 69 E C 0.674 177.251 176.600 -0.038 0.000 1.391 69 E CA 0.069 56.461 56.400 -0.014 0.000 1.079 69 E CB 0.408 30.085 29.700 -0.038 0.000 0.984 69 E HN 2.354 nan 8.360 nan 0.000 0.563 70 G N 0.459 109.243 108.800 -0.026 0.000 3.405 70 G HA2 -0.219 3.742 3.960 0.001 0.000 0.676 70 G HA3 -0.219 3.742 3.960 0.001 0.000 0.676 70 G C 0.067 174.996 174.900 0.048 0.000 1.039 70 G CA 0.114 45.215 45.100 0.002 0.000 0.855 70 G HN 0.731 nan 8.290 nan 0.000 0.443 71 H N 2.152 121.206 119.070 -0.027 0.000 2.389 71 H HA -0.005 4.552 4.556 0.001 0.000 0.299 71 H C 1.373 176.685 175.328 -0.025 0.000 1.081 71 H CA 1.582 57.616 56.048 -0.023 0.000 1.345 71 H CB 0.315 30.067 29.762 -0.016 0.000 1.393 71 H HN 0.555 nan 8.280 nan 0.000 0.520 72 N N 1.190 119.964 118.700 0.123 0.000 2.402 72 N HA 0.019 4.759 4.740 0.001 0.000 0.252 72 N C -1.106 174.426 175.510 0.037 0.000 1.118 72 N CA -0.102 52.979 53.050 0.051 0.000 0.945 72 N CB 0.174 38.658 38.487 -0.005 0.000 1.147 72 N HN 0.145 nan 8.380 nan 0.000 0.495 73 L N 4.477 125.723 121.223 0.038 0.000 2.488 73 L HA 0.269 4.609 4.340 0.001 0.000 0.250 73 L C -0.022 176.856 176.870 0.013 0.000 1.280 73 L CA -0.418 54.431 54.840 0.015 0.000 0.929 73 L CB 0.715 42.773 42.059 -0.001 0.000 1.200 73 L HN 0.517 nan 8.230 nan 0.000 0.495 74 Q N 0.644 120.453 119.800 0.014 0.000 2.535 74 Q HA -0.031 4.310 4.340 0.001 0.000 0.228 74 Q C 0.703 176.724 176.000 0.035 0.000 1.062 74 Q CA 0.381 56.195 55.803 0.017 0.000 0.967 74 Q CB 1.120 29.861 28.738 0.006 0.000 1.273 74 Q HN 0.711 nan 8.270 nan 0.000 0.554 75 E N 0.604 120.839 120.200 0.059 0.000 2.338 75 E HA -0.157 4.194 4.350 0.001 0.000 0.197 75 E C 1.008 177.702 176.600 0.157 0.000 1.007 75 E CA 0.518 56.969 56.400 0.086 0.000 0.849 75 E CB 0.169 29.927 29.700 0.096 0.000 0.774 75 E HN 0.563 nan 8.360 nan 0.000 0.506 76 H N -0.875 118.180 119.070 -0.025 0.000 2.548 76 H HA 0.106 4.663 4.556 0.001 0.000 0.265 76 H C 0.965 176.279 175.328 -0.024 0.000 0.969 76 H CA -0.410 55.624 56.048 -0.023 0.000 1.155 76 H CB 0.629 30.380 29.762 -0.019 0.000 1.394 76 H HN -0.004 nan 8.280 nan 0.000 0.570 77 S N 0.543 116.285 115.700 0.069 0.000 2.641 77 S HA 0.235 4.706 4.470 0.001 0.000 0.261 77 S C -0.006 174.591 174.600 -0.005 0.000 1.257 77 S CA -0.407 57.809 58.200 0.027 0.000 0.983 77 S CB 1.293 64.504 63.200 0.019 0.000 0.990 77 S HN 0.104 nan 8.310 nan 0.000 0.572 78 V N 4.260 124.168 119.914 -0.010 0.000 2.881 78 V HA 0.319 4.440 4.120 0.001 0.000 0.254 78 V C -0.573 175.509 176.094 -0.021 0.000 0.880 78 V CA -0.676 61.611 62.300 -0.023 0.000 0.926 78 V CB 0.505 32.312 31.823 -0.027 0.000 1.033 78 V HN 0.772 nan 8.190 nan 0.000 0.501 79 I N 2.589 123.145 120.570 -0.022 0.000 3.468 79 I HA 0.574 4.745 4.170 0.001 0.000 0.299 79 I C -0.383 175.715 176.117 -0.032 0.000 1.141 79 I CA -0.530 60.760 61.300 -0.018 0.000 0.950 79 I CB 0.963 38.959 38.000 -0.006 0.000 1.522 79 I HN 0.249 nan 8.210 nan 0.000 0.699 80 L N 2.321 123.527 121.223 -0.029 0.000 2.375 80 L HA 0.392 4.732 4.340 0.001 0.000 0.271 80 L C 0.017 176.847 176.870 -0.067 0.000 1.107 80 L CA -0.381 54.431 54.840 -0.047 0.000 0.806 80 L CB 1.098 43.135 42.059 -0.036 0.000 1.146 80 L HN 0.396 nan 8.230 nan 0.000 0.447 81 I N 3.243 123.753 120.570 -0.099 0.000 2.474 81 I HA 0.532 4.702 4.170 0.001 0.000 0.294 81 I C 0.015 176.058 176.117 -0.123 0.000 1.005 81 I CA -0.653 60.568 61.300 -0.131 0.000 1.113 81 I CB 1.856 39.713 38.000 -0.238 0.000 1.289 81 I HN 0.655 nan 8.210 nan 0.000 0.436 82 R N 2.710 123.144 120.500 -0.110 0.000 2.663 82 R HA 0.715 5.056 4.340 0.001 0.000 0.267 82 R C -0.311 175.997 176.300 0.012 0.000 1.038 82 R CA -0.902 55.148 56.100 -0.083 0.000 0.886 82 R CB 0.757 30.947 30.300 -0.184 0.000 1.249 82 R HN 0.616 nan 8.270 nan 0.000 0.463 83 G N -0.226 108.638 108.800 0.107 0.000 2.647 83 G HA2 0.354 4.315 3.960 0.001 0.000 0.234 83 G HA3 0.354 4.315 3.960 0.001 0.000 0.234 83 G C 0.478 175.517 174.900 0.232 0.000 1.252 83 G CA -0.042 45.151 45.100 0.154 0.000 0.846 83 G HN 1.434 nan 8.290 nan 0.000 0.589 84 G N 0.074 109.006 108.800 0.219 0.000 2.565 84 G HA2 -0.023 3.938 3.960 0.001 0.000 0.229 84 G HA3 -0.023 3.938 3.960 0.001 0.000 0.229 84 G C -0.036 174.921 174.900 0.095 0.000 1.242 84 G CA -0.543 44.681 45.100 0.207 0.000 1.055 84 G HN 0.713 nan 8.290 nan 0.000 0.604 85 R N 1.885 122.393 120.500 0.014 0.000 2.870 85 R HA 0.404 4.744 4.340 0.001 0.000 0.254 85 R C 0.714 176.961 176.300 -0.087 0.000 1.392 85 R CA -0.225 55.849 56.100 -0.044 0.000 1.322 85 R CB 0.093 30.355 30.300 -0.063 0.000 1.205 85 R HN 0.282 nan 8.270 nan 0.000 0.597 86 V N 5.752 125.578 119.914 -0.146 0.000 2.901 86 V HA -0.138 3.982 4.120 0.001 0.000 0.307 86 V C 2.050 178.070 176.094 -0.123 0.000 1.084 86 V CA 0.200 62.409 62.300 -0.152 0.000 1.184 86 V CB 0.730 32.419 31.823 -0.222 0.000 0.941 86 V HN 0.636 nan 8.190 nan 0.000 0.493 87 K N 2.738 123.082 120.400 -0.092 0.000 2.242 87 K HA -0.271 4.050 4.320 0.001 0.000 0.206 87 K C 1.098 177.656 176.600 -0.070 0.000 1.045 87 K CA 2.338 58.583 56.287 -0.070 0.000 0.930 87 K CB -0.592 31.875 32.500 -0.056 0.000 0.726 87 K HN 0.714 nan 8.250 nan 0.000 0.462 88 D N 0.622 120.967 120.400 -0.092 0.000 2.149 88 D HA -0.077 4.564 4.640 0.001 0.000 0.198 88 D C 0.375 176.634 176.300 -0.068 0.000 0.990 88 D CA 0.745 54.694 54.000 -0.085 0.000 0.839 88 D CB 0.024 40.746 40.800 -0.129 0.000 0.948 88 D HN 0.131 nan 8.370 nan 0.000 0.460 89 L N 2.148 123.321 121.223 -0.083 0.000 2.257 89 L HA 0.313 4.653 4.340 0.001 0.000 0.290 89 L C -2.104 174.754 176.870 -0.019 0.000 1.044 89 L CA -1.636 53.179 54.840 -0.041 0.000 0.810 89 L CB 0.981 43.008 42.059 -0.053 0.000 1.193 89 L HN -0.091 nan 8.230 nan 0.000 0.425 90 P HA 0.313 nan 4.420 nan 0.000 0.279 90 P C 0.640 177.954 177.300 0.023 0.000 1.239 90 P CA 0.284 63.388 63.100 0.007 0.000 0.789 90 P CB 1.961 33.669 31.700 0.012 0.000 0.933 91 G N 1.855 110.662 108.800 0.012 0.000 3.444 91 G HA2 -0.286 3.675 3.960 0.001 0.000 0.222 91 G HA3 -0.286 3.675 3.960 0.001 0.000 0.222 91 G C 0.072 174.986 174.900 0.024 0.000 1.358 91 G CA 0.216 45.334 45.100 0.030 0.000 0.880 91 G HN 0.591 nan 8.290 nan 0.000 0.555 92 V N 2.380 122.320 119.914 0.044 0.000 2.843 92 V HA 0.236 4.357 4.120 0.001 0.000 0.305 92 V C 1.376 177.415 176.094 -0.092 0.000 1.120 92 V CA 1.346 63.664 62.300 0.031 0.000 1.254 92 V CB 1.008 32.888 31.823 0.095 0.000 0.901 92 V HN 0.557 nan 8.190 nan 0.000 0.503 93 R N 2.841 123.169 120.500 -0.286 0.000 2.600 93 R HA 0.310 4.650 4.340 0.001 0.000 0.392 93 R C -1.072 174.764 176.300 -0.774 0.000 1.032 93 R CA -0.011 55.760 56.100 -0.549 0.000 1.139 93 R CB 0.399 30.306 30.300 -0.655 0.000 1.400 93 R HN 0.795 nan 8.270 nan 0.000 0.566 94 Y N -0.808 119.552 120.300 0.099 0.000 2.638 94 Y HA 0.399 4.949 4.550 0.001 0.000 0.335 94 Y C 0.592 176.619 175.900 0.212 0.000 1.155 94 Y CA -1.417 56.751 58.100 0.114 0.000 1.046 94 Y CB 0.960 39.456 38.460 0.059 0.000 1.303 94 Y HN -0.002 nan 8.280 nan 0.000 0.460 95 H N -0.683 118.546 119.070 0.266 0.000 2.858 95 H HA 0.890 5.446 4.556 0.001 0.000 0.318 95 H C -1.372 174.060 175.328 0.174 0.000 1.419 95 H CA -0.575 55.626 56.048 0.254 0.000 1.373 95 H CB 1.985 31.899 29.762 0.255 0.000 1.915 95 H HN 0.719 nan 8.280 nan 0.000 0.704 96 T N -1.550 113.093 114.554 0.149 0.000 2.993 96 T HA 0.297 4.647 4.350 0.001 0.000 0.312 96 T C -0.841 173.912 174.700 0.087 0.000 1.115 96 T CA -0.878 61.245 62.100 0.038 0.000 1.027 96 T CB 1.315 70.216 68.868 0.055 0.000 1.116 96 T HN 0.474 nan 8.240 nan 0.000 0.464 97 V N 4.484 124.415 119.914 0.029 0.000 2.222 97 V HA 0.397 4.518 4.120 0.001 0.000 0.253 97 V C 0.576 176.728 176.094 0.095 0.000 1.210 97 V CA -0.644 61.706 62.300 0.083 0.000 1.079 97 V CB -0.928 30.912 31.823 0.027 0.000 1.265 97 V HN 0.847 nan 8.190 nan 0.000 0.494 98 R N 3.587 124.159 120.500 0.121 0.000 2.978 98 R HA 0.415 4.756 4.340 0.001 0.000 0.298 98 R C 1.017 177.348 176.300 0.051 0.000 1.296 98 R CA 0.240 56.380 56.100 0.067 0.000 1.181 98 R CB -0.302 30.027 30.300 0.049 0.000 1.348 98 R HN 0.454 nan 8.270 nan 0.000 0.585 99 G N -0.677 108.157 108.800 0.057 0.000 3.393 99 G HA2 0.392 4.352 3.960 0.001 0.000 0.255 99 G HA3 0.392 4.352 3.960 0.001 0.000 0.255 99 G C 0.329 175.242 174.900 0.022 0.000 1.097 99 G CA 0.027 45.144 45.100 0.030 0.000 0.780 99 G HN 0.551 nan 8.290 nan 0.000 0.540 100 A N -0.300 122.534 122.820 0.022 0.000 2.455 100 A HA 0.602 4.923 4.320 0.001 0.000 0.244 100 A C 1.365 178.954 177.584 0.008 0.000 1.099 100 A CA 0.542 52.587 52.037 0.013 0.000 0.786 100 A CB 0.197 19.203 19.000 0.010 0.000 1.051 100 A HN 0.878 nan 8.150 nan 0.000 0.508 101 L N -1.827 119.399 121.223 0.006 0.000 5.495 101 L HA -0.350 3.991 4.340 0.001 0.000 0.053 101 L C 0.820 177.692 176.870 0.003 0.000 3.054 101 L CA 1.761 56.603 54.840 0.005 0.000 1.426 101 L CB -0.973 41.090 42.059 0.006 0.000 3.005 101 L HN 0.797 nan 8.230 nan 0.000 0.998 102 D N -1.472 118.930 120.400 0.003 0.000 2.500 102 D HA 0.210 4.851 4.640 0.001 0.000 0.217 102 D C 1.264 177.562 176.300 -0.003 0.000 1.159 102 D CA 0.851 54.850 54.000 -0.002 0.000 0.828 102 D CB 0.256 41.054 40.800 -0.004 0.000 1.039 102 D HN 0.478 nan 8.370 nan 0.000 0.512 103 C N 0.546 119.847 119.300 0.000 0.000 2.522 103 C HA 0.103 4.564 4.460 0.001 0.000 0.271 103 C C 2.205 177.193 174.990 -0.003 0.000 1.425 103 C CA 0.309 59.328 59.018 0.001 0.000 1.751 103 C CB -0.881 26.863 27.740 0.006 0.000 1.775 103 C HN 0.441 nan 8.230 nan 0.000 0.557 104 S N 0.240 115.936 115.700 -0.007 0.000 1.988 104 S HA -0.312 4.159 4.470 0.001 0.000 0.231 104 S C 1.543 176.121 174.600 -0.038 0.000 0.994 104 S CA 3.183 61.372 58.200 -0.019 0.000 1.876 104 S CB -1.594 61.593 63.200 -0.022 0.000 2.008 104 S HN 2.111 nan 8.310 nan 0.000 0.530 105 G N 0.760 109.533 108.800 -0.045 0.000 3.127 105 G HA2 -0.303 3.658 3.960 0.001 0.000 0.280 105 G HA3 -0.303 3.658 3.960 0.001 0.000 0.280 105 G C 0.218 175.018 174.900 -0.166 0.000 1.491 105 G CA 0.605 45.654 45.100 -0.085 0.000 1.029 105 G HN 1.733 nan 8.290 nan 0.000 0.582 106 V N 2.203 121.943 119.914 -0.291 0.000 2.425 106 V HA 0.420 4.540 4.120 0.001 0.000 0.276 106 V C 0.416 176.419 176.094 -0.152 0.000 1.017 106 V CA 0.799 62.915 62.300 -0.306 0.000 1.062 106 V CB 0.931 32.494 31.823 -0.433 0.000 0.997 106 V HN 0.499 nan 8.190 nan 0.000 0.476 107 K N 4.062 124.401 120.400 -0.101 0.000 2.299 107 K HA 0.386 4.707 4.320 0.001 0.000 0.268 107 K C 0.249 176.821 176.600 -0.047 0.000 1.075 107 K CA -0.273 55.979 56.287 -0.058 0.000 0.936 107 K CB 0.487 32.964 32.500 -0.038 0.000 1.228 107 K HN 0.642 nan 8.250 nan 0.000 0.454 108 D N 0.471 120.847 120.400 -0.040 0.000 3.077 108 D HA -0.240 4.401 4.640 0.001 0.000 0.217 108 D C -0.089 176.199 176.300 -0.020 0.000 1.162 108 D CA 0.724 54.709 54.000 -0.024 0.000 0.943 108 D CB -0.508 40.282 40.800 -0.017 0.000 1.122 108 D HN 0.530 nan 8.370 nan 0.000 0.413 109 R N 1.766 122.248 120.500 -0.031 0.000 3.097 109 R HA -0.076 4.265 4.340 0.001 0.000 0.212 109 R C 2.011 178.310 176.300 -0.001 0.000 1.651 109 R CA 0.183 56.272 56.100 -0.019 0.000 1.134 109 R CB 0.178 30.455 30.300 -0.038 0.000 1.241 109 R HN 0.127 nan 8.270 nan 0.000 0.640 110 K N 1.898 122.301 120.400 0.005 0.000 2.293 110 K HA -0.252 4.069 4.320 0.001 0.000 0.204 110 K C 0.612 177.226 176.600 0.024 0.000 1.045 110 K CA 1.604 57.898 56.287 0.013 0.000 0.933 110 K CB 0.052 32.558 32.500 0.010 0.000 0.736 110 K HN 0.518 nan 8.250 nan 0.000 0.463 111 Q N 0.495 120.314 119.800 0.031 0.000 2.389 111 Q HA 0.201 4.542 4.340 0.001 0.000 0.204 111 Q C 2.064 178.103 176.000 0.065 0.000 0.944 111 Q CA 1.073 56.901 55.803 0.042 0.000 0.908 111 Q CB -0.049 28.714 28.738 0.042 0.000 1.002 111 Q HN 0.505 nan 8.270 nan 0.000 0.493 112 A N 0.814 123.686 122.820 0.086 0.000 2.178 112 A HA -0.179 4.141 4.320 0.001 0.000 0.218 112 A C 1.569 179.246 177.584 0.155 0.000 1.157 112 A CA 0.877 53.011 52.037 0.162 0.000 0.689 112 A CB -0.431 18.657 19.000 0.146 0.000 0.787 112 A HN 0.221 nan 8.150 nan 0.000 0.465 113 R N 1.000 121.556 120.500 0.092 0.000 2.726 113 R HA -0.329 4.011 4.340 0.001 0.000 0.325 113 R C 2.186 178.531 176.300 0.075 0.000 0.806 113 R CA 3.183 59.324 56.100 0.068 0.000 0.460 113 R CB -1.248 29.079 30.300 0.046 0.000 0.632 113 R HN 0.633 nan 8.270 nan 0.000 0.272 114 S N -0.556 115.176 115.700 0.053 0.000 2.522 114 S HA 0.001 4.471 4.470 0.001 0.000 0.227 114 S C 1.837 176.457 174.600 0.033 0.000 0.986 114 S CA 1.100 59.324 58.200 0.041 0.000 0.929 114 S CB -0.102 63.112 63.200 0.023 0.000 0.769 114 S HN 0.481 nan 8.310 nan 0.000 0.529 115 K N -0.304 120.116 120.400 0.033 0.000 2.097 115 K HA -0.039 4.282 4.320 0.001 0.000 0.205 115 K C 0.795 177.328 176.600 -0.113 0.000 1.050 115 K CA 1.353 57.610 56.287 -0.051 0.000 0.938 115 K CB -0.081 32.386 32.500 -0.055 0.000 0.718 115 K HN 0.572 nan 8.250 nan 0.000 0.442 116 Y N -1.541 118.775 120.300 0.027 0.000 2.452 116 Y HA 0.245 4.796 4.550 0.001 0.000 0.262 116 Y C 0.367 176.279 175.900 0.019 0.000 1.089 116 Y CA 0.244 58.360 58.100 0.026 0.000 1.262 116 Y CB 1.824 40.300 38.460 0.027 0.000 1.236 116 Y HN 0.144 nan 8.280 nan 0.000 0.512 117 G N 1.634 110.540 108.800 0.177 0.000 2.963 117 G HA2 0.045 4.005 3.960 0.001 0.000 0.262 117 G HA3 0.045 4.005 3.960 0.001 0.000 0.262 117 G C -0.746 174.201 174.900 0.078 0.000 1.043 117 G CA -0.129 45.033 45.100 0.102 0.000 1.223 117 G HN 0.610 nan 8.290 nan 0.000 0.574 118 V N -0.853 119.101 119.914 0.066 0.000 3.001 118 V HA 0.967 5.088 4.120 0.001 0.000 0.314 118 V C 0.476 176.588 176.094 0.030 0.000 1.099 118 V CA -0.789 61.533 62.300 0.037 0.000 0.989 118 V CB 2.165 34.004 31.823 0.027 0.000 1.040 118 V HN 1.000 nan 8.190 nan 0.000 0.434 119 K N 2.674 123.086 120.400 0.019 0.000 2.155 119 K HA 0.439 4.760 4.320 0.001 0.000 0.237 119 K C -0.184 176.425 176.600 0.014 0.000 1.040 119 K CA -0.344 55.953 56.287 0.016 0.000 0.912 119 K CB 0.629 33.135 32.500 0.011 0.000 1.137 119 K HN 0.861 nan 8.250 nan 0.000 0.498 120 R N 0.601 121.108 120.500 0.012 0.000 2.531 120 R HA 0.262 4.603 4.340 0.001 0.000 0.273 120 R C -1.474 174.831 176.300 0.009 0.000 1.070 120 R CA -1.389 54.718 56.100 0.011 0.000 1.112 120 R CB 0.208 30.514 30.300 0.010 0.000 1.049 120 R HN 0.684 nan 8.270 nan 0.000 0.508 121 P HA 0.158 nan 4.420 nan 0.000 0.344 121 P C -0.790 176.514 177.300 0.006 0.000 1.321 121 P CA -0.392 62.712 63.100 0.007 0.000 0.773 121 P CB 0.571 32.276 31.700 0.007 0.000 1.723 122 K N 0.155 120.558 120.400 0.005 0.000 3.226 122 K HA 0.439 4.759 4.320 0.001 0.000 0.268 122 K C 0.740 177.343 176.600 0.005 0.000 1.217 122 K CA -0.195 56.094 56.287 0.004 0.000 1.242 122 K CB -0.842 31.660 32.500 0.004 0.000 1.389 122 K HN 0.559 nan 8.250 nan 0.000 0.406 123 A N 0.000 122.823 122.820 0.005 0.000 2.254 123 A HA 0.000 4.321 4.320 0.001 0.000 0.244 123 A CA 0.000 52.040 52.037 0.006 0.000 0.836 123 A CB 0.000 19.003 19.000 0.005 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486