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 1ibm_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 -0.719 113.834 114.554 -0.001 0.000 2.900 6 T HA 0.195 4.545 4.350 0.000 0.000 0.307 6 T C 1.434 176.133 174.700 -0.001 0.000 1.065 6 T CA -0.636 61.463 62.100 -0.001 0.000 1.105 6 T CB 0.487 69.354 68.868 -0.001 0.000 0.979 6 T HN 0.248 nan 8.240 nan 0.000 0.544 7 I N 1.826 122.396 120.570 -0.001 0.000 2.145 7 I HA -0.202 3.968 4.170 0.000 0.000 0.244 7 I C 2.548 178.664 176.117 -0.001 0.000 1.075 7 I CA 1.735 63.034 61.300 -0.001 0.000 1.332 7 I CB -1.785 36.215 38.000 -0.001 0.000 1.033 7 I HN 0.811 nan 8.210 nan 0.000 0.410 8 N N 0.920 119.620 118.700 -0.001 0.000 2.037 8 N HA -0.250 4.490 4.740 0.000 0.000 0.196 8 N C 1.858 177.367 175.510 -0.001 0.000 1.034 8 N CA 1.818 54.868 53.050 -0.001 0.000 0.861 8 N CB -0.149 38.338 38.487 -0.001 0.000 1.039 8 N HN 0.404 nan 8.380 nan 0.000 0.427 9 Q N -0.186 119.614 119.800 -0.001 0.000 2.045 9 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 9 Q C 2.250 178.249 176.000 -0.001 0.000 0.991 9 Q CA 1.393 57.196 55.803 -0.001 0.000 0.851 9 Q CB -0.335 28.402 28.738 -0.001 0.000 0.911 9 Q HN 0.441 nan 8.270 nan 0.000 0.418 10 L N 0.135 121.357 121.223 -0.001 0.000 2.127 10 L HA -0.207 4.133 4.340 0.000 0.000 0.211 10 L C 2.268 179.138 176.870 -0.001 0.000 1.089 10 L CA 0.731 55.571 54.840 -0.001 0.000 0.757 10 L CB -0.230 41.828 42.059 -0.001 0.000 0.899 10 L HN 0.132 nan 8.230 nan 0.000 0.434 11 V N -0.621 119.292 119.914 -0.001 0.000 2.453 11 V HA -0.199 3.921 4.120 0.000 0.000 0.247 11 V C 2.490 178.583 176.094 -0.001 0.000 1.048 11 V CA 1.500 63.800 62.300 -0.001 0.000 1.049 11 V CB -0.483 31.340 31.823 -0.001 0.000 0.672 11 V HN 0.421 nan 8.190 nan 0.000 0.457 12 R N 0.080 120.580 120.500 -0.001 0.000 2.052 12 R HA -0.005 4.335 4.340 0.000 0.000 0.226 12 R C 2.372 178.672 176.300 -0.001 0.000 1.145 12 R CA 0.866 56.966 56.100 -0.001 0.000 0.952 12 R CB -0.288 30.012 30.300 -0.000 0.000 0.847 12 R HN 0.346 nan 8.270 nan 0.000 0.431 13 K N 0.099 120.499 120.400 -0.001 0.000 2.137 13 K HA 0.118 4.438 4.320 0.000 0.000 0.202 13 K C 1.176 177.775 176.600 -0.001 0.000 1.052 13 K CA 0.913 57.200 56.287 -0.001 0.000 0.961 13 K CB -0.295 32.204 32.500 -0.001 0.000 0.741 13 K HN 0.369 nan 8.250 nan 0.000 0.452 14 G N 2.049 110.849 108.800 -0.001 0.000 2.855 14 G HA2 -0.237 3.723 3.960 0.000 0.000 0.352 14 G HA3 -0.237 3.723 3.960 0.000 0.000 0.352 14 G C -0.926 173.974 174.900 -0.001 0.000 1.415 14 G CA -0.604 44.495 45.100 -0.001 0.000 0.871 14 G HN 0.119 nan 8.290 nan 0.000 0.543 15 R N 0.397 120.896 120.500 -0.002 0.000 2.474 15 R HA 0.424 4.764 4.340 0.000 0.000 0.295 15 R C 0.209 176.508 176.300 -0.002 0.000 0.980 15 R CA -0.719 55.380 56.100 -0.002 0.000 0.934 15 R CB 1.538 31.837 30.300 -0.002 0.000 1.101 15 R HN 0.763 nan 8.270 nan 0.000 0.469 16 E N 3.144 123.343 120.200 -0.002 0.000 2.105 16 E HA 0.082 4.432 4.350 0.000 0.000 0.285 16 E C -0.694 175.904 176.600 -0.003 0.000 1.055 16 E CA -0.333 56.066 56.400 -0.002 0.000 0.843 16 E CB 0.583 30.282 29.700 -0.002 0.000 1.067 16 E HN 0.186 nan 8.360 nan 0.000 0.398 17 K N 2.916 123.314 120.400 -0.003 0.000 2.368 17 K HA 0.155 4.475 4.320 0.000 0.000 0.282 17 K C -0.534 176.063 176.600 -0.004 0.000 1.035 17 K CA -0.416 55.868 56.287 -0.004 0.000 0.973 17 K CB 1.374 33.872 32.500 -0.004 0.000 0.957 17 K HN 0.309 nan 8.250 nan 0.000 0.474 18 V N 4.852 124.763 119.914 -0.005 0.000 2.432 18 V HA 0.166 4.286 4.120 0.000 0.000 0.271 18 V C 0.404 176.495 176.094 -0.006 0.000 1.046 18 V CA -0.604 61.693 62.300 -0.005 0.000 0.945 18 V CB 0.598 32.418 31.823 -0.006 0.000 0.992 18 V HN 0.668 nan 8.190 nan 0.000 0.471 19 R N 3.758 124.255 120.500 -0.005 0.000 2.410 19 R HA 0.457 4.797 4.340 0.000 0.000 0.288 19 R C -0.283 176.013 176.300 -0.007 0.000 1.051 19 R CA -0.602 55.495 56.100 -0.006 0.000 1.021 19 R CB 1.137 31.435 30.300 -0.003 0.000 1.032 19 R HN 0.594 nan 8.270 nan 0.000 0.481 20 K N 2.437 122.831 120.400 -0.010 0.000 2.174 20 K HA 0.186 4.506 4.320 0.000 0.000 0.275 20 K C -0.333 176.260 176.600 -0.012 0.000 1.015 20 K CA -0.425 55.854 56.287 -0.013 0.000 0.933 20 K CB 1.137 33.627 32.500 -0.018 0.000 1.025 20 K HN 0.285 nan 8.250 nan 0.000 0.463 21 K N 1.204 121.597 120.400 -0.012 0.000 2.172 21 K HA 0.146 4.466 4.320 0.000 0.000 0.276 21 K C 0.103 176.692 176.600 -0.019 0.000 1.013 21 K CA -0.385 55.895 56.287 -0.010 0.000 0.913 21 K CB 1.725 34.221 32.500 -0.006 0.000 1.055 21 K HN 0.446 nan 8.250 nan 0.000 0.461 22 S N 1.189 116.877 115.700 -0.020 0.000 2.617 22 S HA 0.119 4.589 4.470 0.000 0.000 0.259 22 S C 0.347 174.920 174.600 -0.045 0.000 1.301 22 S CA 0.012 58.191 58.200 -0.035 0.000 0.984 22 S CB 0.483 63.662 63.200 -0.034 0.000 0.954 22 S HN 0.513 nan 8.310 nan 0.000 0.572 23 K N 0.448 120.804 120.400 -0.072 0.000 2.536 23 K HA 0.406 4.726 4.320 0.000 0.000 0.203 23 K C -1.214 175.286 176.600 -0.166 0.000 1.063 23 K CA 0.055 56.281 56.287 -0.101 0.000 1.063 23 K CB 1.141 33.578 32.500 -0.105 0.000 0.843 23 K HN 0.279 nan 8.250 nan 0.000 0.521 24 V N 1.558 121.396 119.914 -0.126 0.000 2.666 24 V HA 0.222 4.342 4.120 0.000 0.000 0.261 24 V C -2.622 173.467 176.094 -0.008 0.000 0.892 24 V CA -1.193 61.025 62.300 -0.137 0.000 0.937 24 V CB 1.333 33.080 31.823 -0.127 0.000 1.063 24 V HN -0.059 nan 8.190 nan 0.000 0.494 25 P HA 0.184 nan 4.420 nan 0.000 0.235 25 P C 1.022 178.181 177.300 -0.235 0.000 1.720 25 P CA 0.347 63.381 63.100 -0.111 0.000 1.003 25 P CB 0.353 31.980 31.700 -0.121 0.000 1.968 26 A N 1.753 124.548 122.820 -0.041 0.000 2.238 26 A HA 0.152 4.472 4.320 0.000 0.000 0.208 26 A C 0.783 178.285 177.584 -0.137 0.000 1.177 26 A CA -0.009 51.994 52.037 -0.056 0.000 0.804 26 A CB -0.892 18.159 19.000 0.085 0.000 0.823 26 A HN 0.464 nan 8.150 nan 0.000 0.482 27 L N -2.613 118.520 121.223 -0.149 0.000 0.587 27 L HA -0.325 4.015 4.340 0.000 0.000 0.356 27 L C 0.775 177.626 176.870 -0.032 0.000 0.984 27 L CA 0.963 55.756 54.840 -0.079 0.000 1.223 27 L CB -0.439 41.591 42.059 -0.049 0.000 0.012 27 L HN 0.578 nan 8.230 nan 0.000 0.092 28 K N 1.680 122.075 120.400 -0.008 0.000 3.377 28 K HA -0.264 4.056 4.320 0.000 0.000 0.314 28 K C 1.032 177.619 176.600 -0.021 0.000 1.246 28 K CA 1.923 58.208 56.287 -0.005 0.000 0.961 28 K CB -1.534 30.968 32.500 0.004 0.000 1.233 28 K HN 2.183 nan 8.250 nan 0.000 0.428 29 G N -0.937 107.844 108.800 -0.032 0.000 2.219 29 G HA2 -0.350 3.610 3.960 0.000 0.000 0.271 29 G HA3 -0.350 3.610 3.960 0.000 0.000 0.271 29 G C 0.425 175.286 174.900 -0.064 0.000 0.991 29 G CA 1.201 46.273 45.100 -0.046 0.000 0.685 29 G HN 1.117 nan 8.290 nan 0.000 0.531 30 A N 0.292 123.081 122.820 -0.052 0.000 2.645 30 A HA 0.363 4.683 4.320 0.000 0.000 0.233 30 A C 0.181 177.673 177.584 -0.154 0.000 1.100 30 A CA 0.831 52.828 52.037 -0.065 0.000 0.793 30 A CB 0.148 19.138 19.000 -0.017 0.000 1.028 30 A HN 0.241 nan 8.150 nan 0.000 0.516 31 P HA 0.123 nan 4.420 nan 0.000 0.218 31 P C -0.309 176.366 177.300 -1.042 0.000 1.152 31 P CA 1.107 63.829 63.100 -0.630 0.000 0.826 31 P CB 0.077 31.430 31.700 -0.579 0.000 0.790 32 F N -2.896 117.071 119.950 0.027 0.000 2.715 32 F HA 0.676 5.203 4.527 0.000 0.000 0.318 32 F C 0.005 175.831 175.800 0.043 0.000 1.141 32 F CA -1.022 57.002 58.000 0.040 0.000 0.950 32 F CB 1.131 40.149 39.000 0.030 0.000 1.374 32 F HN -0.548 nan 8.300 nan 0.000 0.477 33 R N 0.736 121.394 120.500 0.264 0.000 2.604 33 R HA 0.432 4.772 4.340 0.000 0.000 0.270 33 R C -1.399 174.997 176.300 0.159 0.000 1.052 33 R CA -0.903 55.290 56.100 0.155 0.000 0.902 33 R CB 2.064 32.400 30.300 0.059 0.000 1.233 33 R HN 0.742 nan 8.270 nan 0.000 0.455 34 R N 1.351 121.939 120.500 0.145 0.000 2.410 34 R HA 0.733 5.073 4.340 0.000 0.000 0.288 34 R C -0.515 175.815 176.300 0.050 0.000 1.051 34 R CA -0.078 56.100 56.100 0.131 0.000 1.021 34 R CB 1.008 31.352 30.300 0.072 0.000 1.032 34 R HN 0.771 nan 8.270 nan 0.000 0.481 35 G N 1.170 109.992 108.800 0.036 0.000 2.788 35 G HA2 0.521 4.481 3.960 0.000 0.000 0.293 35 G HA3 0.521 4.481 3.960 0.000 0.000 0.293 35 G C -1.738 173.163 174.900 0.002 0.000 1.392 35 G CA -0.531 44.576 45.100 0.011 0.000 0.810 35 G HN 0.454 nan 8.290 nan 0.000 0.508 36 V N -0.301 119.616 119.914 0.005 0.000 2.577 36 V HA 0.319 4.439 4.120 0.000 0.000 0.303 36 V C -0.006 176.095 176.094 0.011 0.000 1.042 36 V CA -0.882 61.425 62.300 0.012 0.000 0.872 36 V CB 1.269 33.106 31.823 0.024 0.000 0.998 36 V HN 0.976 nan 8.190 nan 0.000 0.423 37 C N 3.664 122.968 119.300 0.006 0.000 2.653 37 C HA 0.347 4.807 4.460 0.000 0.000 0.421 37 C C 1.991 176.952 174.990 -0.048 0.000 1.334 37 C CA 0.531 59.536 59.018 -0.021 0.000 1.885 37 C CB 0.007 27.731 27.740 -0.026 0.000 2.645 37 C HN 1.091 nan 8.230 nan 0.000 0.601 38 T N 0.016 114.537 114.554 -0.055 0.000 3.087 38 T HA 0.221 4.571 4.350 0.000 0.000 0.237 38 T C 0.409 175.046 174.700 -0.106 0.000 0.990 38 T CA 0.848 62.901 62.100 -0.078 0.000 1.160 38 T CB -0.272 68.576 68.868 -0.034 0.000 0.923 38 T HN 0.864 nan 8.240 nan 0.000 0.442 39 V N -0.872 119.001 119.914 -0.070 0.000 2.962 39 V HA 0.861 4.981 4.120 0.000 0.000 0.313 39 V C -0.830 175.232 176.094 -0.054 0.000 1.099 39 V CA -1.102 61.161 62.300 -0.063 0.000 0.971 39 V CB 2.430 34.228 31.823 -0.042 0.000 1.028 39 V HN 0.067 nan 8.190 nan 0.000 0.430 40 V N 3.627 123.515 119.914 -0.044 0.000 2.454 40 V HA 0.425 4.545 4.120 0.000 0.000 0.255 40 V C 0.762 176.838 176.094 -0.030 0.000 1.009 40 V CA -0.286 61.989 62.300 -0.041 0.000 1.149 40 V CB 0.041 31.866 31.823 0.003 0.000 1.418 40 V HN 1.019 nan 8.190 nan 0.000 0.567 41 R N 1.025 121.504 120.500 -0.036 0.000 3.271 41 R HA 0.268 4.608 4.340 0.000 0.000 0.245 41 R C -0.281 176.001 176.300 -0.031 0.000 1.112 41 R CA 0.561 56.646 56.100 -0.025 0.000 1.102 41 R CB 0.373 30.661 30.300 -0.019 0.000 0.928 41 R HN 0.436 nan 8.270 nan 0.000 0.497 42 T N 0.958 115.500 114.554 -0.020 0.000 3.262 42 T HA 0.219 4.569 4.350 0.000 0.000 0.336 42 T C -0.739 173.958 174.700 -0.005 0.000 0.911 42 T CA -0.608 61.480 62.100 -0.019 0.000 1.154 42 T CB 1.046 69.912 68.868 -0.004 0.000 1.007 42 T HN 0.261 nan 8.240 nan 0.000 0.488 43 V N 2.781 122.694 119.914 -0.002 0.000 3.441 43 V HA 0.613 4.733 4.120 0.000 0.000 0.300 43 V C 1.156 177.266 176.094 0.027 0.000 1.091 43 V CA -0.529 61.781 62.300 0.016 0.000 1.099 43 V CB 1.127 32.967 31.823 0.029 0.000 1.138 43 V HN 0.933 nan 8.190 nan 0.000 0.471 44 T N -0.330 114.241 114.554 0.029 0.000 2.912 44 T HA 0.634 4.984 4.350 0.000 0.000 0.288 44 T C -2.760 171.961 174.700 0.036 0.000 1.030 44 T CA -2.047 60.071 62.100 0.031 0.000 1.020 44 T CB 1.764 70.645 68.868 0.023 0.000 1.056 44 T HN 0.447 nan 8.240 nan 0.000 0.480 45 P HA 0.278 nan 4.420 nan 0.000 0.271 45 P C 0.162 177.477 177.300 0.025 0.000 1.244 45 P CA -0.708 62.412 63.100 0.033 0.000 0.793 45 P CB 0.656 32.375 31.700 0.032 0.000 0.984 46 K N 0.905 121.318 120.400 0.021 0.000 2.879 46 K HA 0.155 4.475 4.320 0.000 0.000 0.287 46 K C 1.312 177.920 176.600 0.013 0.000 0.988 46 K CA -0.298 55.999 56.287 0.016 0.000 1.528 46 K CB -0.109 32.399 32.500 0.015 0.000 2.046 46 K HN 0.106 nan 8.250 nan 0.000 0.785 47 K N 0.231 120.637 120.400 0.010 0.000 2.471 47 K HA -0.208 4.112 4.320 0.000 0.000 0.228 47 K C -1.060 175.545 176.600 0.008 0.000 0.710 47 K CA 2.242 58.534 56.287 0.008 0.000 0.900 47 K CB -1.108 31.395 32.500 0.006 0.000 0.385 47 K HN 0.519 nan 8.250 nan 0.000 0.972 48 P HA 0.096 nan 4.420 nan 0.000 0.258 48 P C -0.864 176.441 177.300 0.010 0.000 1.416 48 P CA 0.342 63.447 63.100 0.008 0.000 0.927 48 P CB 0.052 31.756 31.700 0.006 0.000 1.444 49 N N -0.265 118.442 118.700 0.012 0.000 2.443 49 N HA 0.423 5.163 4.740 0.000 0.000 0.293 49 N C -0.998 174.523 175.510 0.018 0.000 1.159 49 N CA -0.414 52.645 53.050 0.015 0.000 0.904 49 N CB 1.181 39.678 38.487 0.017 0.000 1.214 49 N HN -0.133 nan 8.380 nan 0.000 0.513 50 S N 0.557 116.269 115.700 0.020 0.000 2.562 50 S HA 0.753 5.223 4.470 0.000 0.000 0.274 50 S C -1.837 172.778 174.600 0.024 0.000 1.160 50 S CA -0.297 57.916 58.200 0.021 0.000 0.933 50 S CB 1.026 64.236 63.200 0.016 0.000 1.100 50 S HN 0.851 nan 8.310 nan 0.000 0.468 51 A N 3.304 126.141 122.820 0.028 0.000 2.529 51 A HA 0.395 4.715 4.320 0.000 0.000 0.300 51 A C -2.119 175.485 177.584 0.034 0.000 0.942 51 A CA -0.860 51.195 52.037 0.030 0.000 0.614 51 A CB 0.117 19.139 19.000 0.037 0.000 1.367 51 A HN 0.881 nan 8.150 nan 0.000 0.443 52 L N 1.679 122.921 121.223 0.030 0.000 2.334 52 L HA 0.424 4.764 4.340 0.000 0.000 0.286 52 L C 0.712 177.601 176.870 0.031 0.000 1.108 52 L CA -0.346 54.510 54.840 0.026 0.000 0.875 52 L CB 0.339 42.409 42.059 0.017 0.000 1.246 52 L HN 0.682 nan 8.230 nan 0.000 0.439 53 R N 2.021 122.546 120.500 0.042 0.000 2.582 53 R HA 0.273 4.613 4.340 0.000 0.000 0.271 53 R C -0.518 175.744 176.300 -0.063 0.000 1.078 53 R CA -0.326 55.802 56.100 0.047 0.000 1.127 53 R CB 0.664 31.053 30.300 0.148 0.000 1.038 53 R HN 0.204 nan 8.270 nan 0.000 0.500 54 K N 1.555 121.822 120.400 -0.220 0.000 2.316 54 K HA 0.330 4.650 4.320 0.000 0.000 0.267 54 K C -0.998 175.335 176.600 -0.444 0.000 1.025 54 K CA -0.337 55.779 56.287 -0.284 0.000 0.896 54 K CB 1.309 33.654 32.500 -0.259 0.000 1.124 54 K HN 0.282 nan 8.250 nan 0.000 0.451 55 V N 0.065 119.818 119.914 -0.268 0.000 3.204 55 V HA 0.951 5.071 4.120 0.000 0.000 0.316 55 V C -0.552 175.433 176.094 -0.182 0.000 1.160 55 V CA -1.423 60.742 62.300 -0.225 0.000 1.044 55 V CB 1.901 33.667 31.823 -0.094 0.000 1.136 55 V HN 0.653 nan 8.190 nan 0.000 0.455 56 A N 0.612 123.360 122.820 -0.120 0.000 2.513 56 A HA 0.683 5.003 4.320 0.000 0.000 0.296 56 A C -1.054 176.504 177.584 -0.044 0.000 1.052 56 A CA -0.790 51.193 52.037 -0.089 0.000 0.714 56 A CB 1.511 20.443 19.000 -0.113 0.000 1.279 56 A HN 0.565 nan 8.150 nan 0.000 0.397 57 K N 1.037 121.417 120.400 -0.033 0.000 2.218 57 K HA 0.612 4.932 4.320 0.000 0.000 0.276 57 K C -0.412 176.176 176.600 -0.020 0.000 1.022 57 K CA -0.221 56.056 56.287 -0.016 0.000 0.946 57 K CB 1.523 34.016 32.500 -0.012 0.000 1.000 57 K HN 0.529 nan 8.250 nan 0.000 0.468 58 V N 1.968 121.873 119.914 -0.016 0.000 2.789 58 V HA 0.379 4.499 4.120 0.000 0.000 0.311 58 V C -0.300 175.790 176.094 -0.006 0.000 1.073 58 V CA -1.139 61.151 62.300 -0.016 0.000 0.921 58 V CB 1.987 33.793 31.823 -0.028 0.000 1.009 58 V HN 0.591 nan 8.190 nan 0.000 0.426 59 R N 3.634 124.136 120.500 0.003 0.000 2.230 59 R HA 0.478 4.818 4.340 0.000 0.000 0.337 59 R C -0.854 175.456 176.300 0.016 0.000 1.063 59 R CA -0.298 55.810 56.100 0.013 0.000 0.935 59 R CB 0.033 30.342 30.300 0.015 0.000 1.121 59 R HN 0.573 nan 8.270 nan 0.000 0.486 60 L N 3.132 124.372 121.223 0.029 0.000 2.436 60 L HA 0.179 4.519 4.340 0.000 0.000 0.265 60 L C 1.643 178.542 176.870 0.047 0.000 1.168 60 L CA 0.511 55.370 54.840 0.032 0.000 0.815 60 L CB 1.340 43.417 42.059 0.031 0.000 1.109 60 L HN 0.886 nan 8.230 nan 0.000 0.462 61 T N -2.801 111.775 114.554 0.038 0.000 2.995 61 T HA -0.102 4.248 4.350 0.000 0.000 0.269 61 T C 1.477 176.213 174.700 0.060 0.000 1.091 61 T CA 0.891 63.014 62.100 0.037 0.000 1.128 61 T CB -0.207 68.678 68.868 0.029 0.000 0.891 61 T HN 0.620 nan 8.240 nan 0.000 0.492 62 S N 1.018 116.764 115.700 0.078 0.000 2.723 62 S HA 0.322 4.792 4.470 0.000 0.000 0.231 62 S C 1.706 176.442 174.600 0.227 0.000 0.967 62 S CA 0.177 58.448 58.200 0.118 0.000 0.958 62 S CB -1.353 61.883 63.200 0.060 0.000 0.778 62 S HN 1.356 nan 8.310 nan 0.000 0.537 63 G N -0.104 108.787 108.800 0.152 0.000 2.246 63 G HA2 -0.266 3.694 3.960 0.000 0.000 0.273 63 G HA3 -0.266 3.694 3.960 0.000 0.000 0.273 63 G C -0.304 174.645 174.900 0.082 0.000 1.055 63 G CA 0.339 45.496 45.100 0.097 0.000 0.851 63 G HN 0.578 nan 8.290 nan 0.000 0.500 64 Y N -1.041 119.246 120.300 -0.021 0.000 2.602 64 Y HA 0.612 5.162 4.550 0.000 0.000 0.342 64 Y C 0.094 175.970 175.900 -0.040 0.000 1.029 64 Y CA -1.234 56.849 58.100 -0.029 0.000 1.080 64 Y CB 2.002 40.436 38.460 -0.044 0.000 1.284 64 Y HN 0.091 nan 8.280 nan 0.000 0.485 65 E N 1.277 121.549 120.200 0.119 0.000 3.108 65 E HA 0.379 4.729 4.350 0.000 0.000 0.228 65 E C -1.290 175.348 176.600 0.064 0.000 1.176 65 E CA -0.392 56.040 56.400 0.053 0.000 0.881 65 E CB 0.774 30.482 29.700 0.013 0.000 1.354 65 E HN 0.383 nan 8.360 nan 0.000 0.400 66 V N -1.479 118.457 119.914 0.036 0.000 2.881 66 V HA 0.717 4.837 4.120 0.000 0.000 0.316 66 V C 0.289 176.384 176.094 0.002 0.000 1.070 66 V CA -0.901 61.412 62.300 0.022 0.000 0.976 66 V CB 2.035 33.820 31.823 -0.064 0.000 1.038 66 V HN 0.338 nan 8.190 nan 0.000 0.446 67 T N 2.327 116.917 114.554 0.060 0.000 2.743 67 T HA 0.721 5.071 4.350 0.000 0.000 0.293 67 T C -0.122 174.646 174.700 0.114 0.000 0.945 67 T CA 0.341 62.477 62.100 0.060 0.000 1.030 67 T CB 0.125 69.030 68.868 0.062 0.000 0.912 67 T HN 1.587 nan 8.240 nan 0.000 0.483 68 A N 4.921 127.787 122.820 0.075 0.000 2.340 68 A HA 0.642 4.962 4.320 0.000 0.000 0.331 68 A C -0.943 176.679 177.584 0.063 0.000 1.140 68 A CA -0.827 51.288 52.037 0.131 0.000 0.801 68 A CB 0.746 19.814 19.000 0.114 0.000 1.234 68 A HN 0.928 nan 8.150 nan 0.000 0.469 69 Y N 1.303 121.555 120.300 -0.080 0.000 2.326 69 Y HA 0.526 5.076 4.550 0.000 0.000 0.333 69 Y C -0.078 175.704 175.900 -0.197 0.000 1.240 69 Y CA -0.013 57.965 58.100 -0.203 0.000 1.365 69 Y CB 0.609 38.812 38.460 -0.428 0.000 1.289 69 Y HN 0.491 nan 8.280 nan 0.000 0.548 70 I N 8.014 128.105 120.570 -0.799 0.000 2.460 70 I HA 0.262 4.432 4.170 0.000 0.000 0.277 70 I C -2.238 173.710 176.117 -0.281 0.000 1.057 70 I CA -2.119 58.924 61.300 -0.429 0.000 1.179 70 I CB 0.701 38.401 38.000 -0.499 0.000 1.329 70 I HN 0.449 nan 8.210 nan 0.000 0.478 71 P HA 0.201 nan 4.420 nan 0.000 0.271 71 P C 0.337 177.851 177.300 0.357 0.000 1.244 71 P CA 0.613 64.023 63.100 0.516 0.000 0.793 71 P CB 0.894 32.922 31.700 0.547 0.000 0.984 72 G N 0.509 109.510 108.800 0.335 0.000 2.746 72 G HA2 -0.153 3.807 3.960 0.000 0.000 0.685 72 G HA3 -0.153 3.807 3.960 0.000 0.000 0.685 72 G C 0.425 175.313 174.900 -0.020 0.000 1.350 72 G CA -0.356 44.729 45.100 -0.025 0.000 0.837 72 G HN 0.477 nan 8.290 nan 0.000 0.564 73 E N 0.270 120.412 120.200 -0.097 0.000 1.949 73 E HA 0.093 4.443 4.350 0.000 0.000 0.205 73 E C 1.690 178.295 176.600 0.009 0.000 0.957 73 E CA 1.455 57.829 56.400 -0.043 0.000 0.886 73 E CB -0.751 28.909 29.700 -0.066 0.000 0.824 73 E HN 1.193 nan 8.360 nan 0.000 0.555 74 G N 0.993 109.793 108.800 0.001 0.000 2.379 74 G HA2 0.387 4.347 3.960 0.000 0.000 0.327 74 G HA3 0.387 4.347 3.960 0.000 0.000 0.327 74 G C -0.172 174.747 174.900 0.032 0.000 1.145 74 G CA -0.441 44.663 45.100 0.008 0.000 0.905 74 G HN 0.313 nan 8.290 nan 0.000 0.466 75 H N 0.322 119.375 119.070 -0.029 0.000 3.209 75 H HA 0.485 5.041 4.556 0.000 0.000 0.225 75 H C -0.527 174.792 175.328 -0.015 0.000 1.599 75 H CA -0.514 55.523 56.048 -0.019 0.000 1.691 75 H CB 1.394 31.138 29.762 -0.030 0.000 1.473 75 H HN 0.505 nan 8.280 nan 0.000 0.981 76 N N 0.240 118.929 118.700 -0.020 0.000 2.609 76 N HA 0.147 4.887 4.740 0.000 0.000 0.251 76 N C -1.494 174.079 175.510 0.105 0.000 1.526 76 N CA -0.215 52.797 53.050 -0.064 0.000 0.931 76 N CB -0.308 38.165 38.487 -0.023 0.000 1.460 76 N HN 0.414 nan 8.380 nan 0.000 0.526 77 L N 0.768 122.190 121.223 0.332 0.000 2.322 77 L HA 0.493 4.833 4.340 0.000 0.000 0.281 77 L C 0.292 177.237 176.870 0.125 0.000 1.014 77 L CA -0.639 54.328 54.840 0.212 0.000 0.815 77 L CB 1.808 43.973 42.059 0.176 0.000 1.247 77 L HN 0.109 nan 8.230 nan 0.000 0.421 78 Q N 1.267 121.099 119.800 0.054 0.000 2.527 78 Q HA 0.296 4.636 4.340 0.000 0.000 0.220 78 Q C 0.170 176.130 176.000 -0.068 0.000 1.014 78 Q CA -0.871 54.935 55.803 0.005 0.000 0.978 78 Q CB 1.151 29.897 28.738 0.014 0.000 1.245 78 Q HN 0.468 nan 8.270 nan 0.000 0.513 79 E N 0.202 120.304 120.200 -0.163 0.000 2.463 79 E HA -0.144 4.206 4.350 0.000 0.000 0.201 79 E C 0.032 176.193 176.600 -0.732 0.000 1.045 79 E CA 0.730 56.882 56.400 -0.413 0.000 0.872 79 E CB 0.075 29.474 29.700 -0.501 0.000 0.797 79 E HN 0.358 nan 8.360 nan 0.000 0.538 80 H N -1.064 118.010 119.070 0.007 0.000 3.038 80 H HA 0.226 4.782 4.556 0.000 0.000 0.238 80 H C -0.522 174.807 175.328 0.001 0.000 1.246 80 H CA -0.270 55.778 56.048 -0.000 0.000 0.966 80 H CB 0.410 30.169 29.762 -0.004 0.000 2.394 80 H HN -0.117 nan 8.280 nan 0.000 0.633 81 S N 1.278 117.018 115.700 0.067 0.000 2.545 81 S HA 0.214 4.684 4.470 0.000 0.000 0.275 81 S C 0.795 175.422 174.600 0.045 0.000 1.299 81 S CA -0.414 57.822 58.200 0.060 0.000 1.048 81 S CB 2.052 65.286 63.200 0.057 0.000 0.938 81 S HN 0.052 nan 8.310 nan 0.000 0.496 82 V N 4.614 124.548 119.914 0.032 0.000 2.488 82 V HA 0.350 4.470 4.120 0.000 0.000 0.277 82 V C 0.293 176.433 176.094 0.075 0.000 1.046 82 V CA 0.014 62.306 62.300 -0.013 0.000 0.986 82 V CB 1.269 33.015 31.823 -0.128 0.000 0.989 82 V HN 0.659 nan 8.190 nan 0.000 0.475 83 V N 6.226 126.200 119.914 0.099 0.000 3.155 83 V HA 0.709 4.829 4.120 0.000 0.000 0.313 83 V C -1.239 175.041 176.094 0.309 0.000 1.162 83 V CA -0.847 61.570 62.300 0.195 0.000 1.048 83 V CB 2.460 34.340 31.823 0.096 0.000 1.092 83 V HN 0.692 nan 8.190 nan 0.000 0.447 84 L N 2.682 124.052 121.223 0.245 0.000 2.406 84 L HA 0.674 5.014 4.340 0.000 0.000 0.272 84 L C -1.018 175.935 176.870 0.138 0.000 0.980 84 L CA 0.022 54.980 54.840 0.197 0.000 0.831 84 L CB 1.505 43.569 42.059 0.009 0.000 1.253 84 L HN 0.535 nan 8.230 nan 0.000 0.406 85 I N 4.556 125.226 120.570 0.165 0.000 2.428 85 I HA 0.466 4.636 4.170 0.000 0.000 0.296 85 I C 0.998 177.312 176.117 0.328 0.000 0.985 85 I CA 0.151 61.563 61.300 0.187 0.000 1.260 85 I CB 1.472 39.502 38.000 0.050 0.000 1.389 85 I HN 0.758 nan 8.210 nan 0.000 0.484 86 R N 3.901 124.623 120.500 0.370 0.000 2.531 86 R HA 0.475 4.815 4.340 0.000 0.000 0.316 86 R C 0.331 176.774 176.300 0.239 0.000 0.955 86 R CA 0.105 56.450 56.100 0.408 0.000 1.120 86 R CB 0.293 30.901 30.300 0.513 0.000 1.361 86 R HN 0.754 nan 8.270 nan 0.000 0.534 87 G N -0.072 108.928 108.800 0.333 0.000 3.379 87 G HA2 0.182 4.142 3.960 0.000 0.000 0.653 87 G HA3 0.182 4.142 3.960 0.000 0.000 0.653 87 G C -0.076 174.809 174.900 -0.025 0.000 0.872 87 G CA -0.267 44.903 45.100 0.117 0.000 0.754 87 G HN 0.799 nan 8.290 nan 0.000 0.467 88 G N 2.897 111.678 108.800 -0.031 0.000 1.984 88 G HA2 0.605 4.565 3.960 0.000 0.000 0.313 88 G HA3 0.605 4.565 3.960 0.000 0.000 0.313 88 G C -0.037 174.905 174.900 0.070 0.000 1.632 88 G CA -0.708 44.314 45.100 -0.129 0.000 0.963 88 G HN 0.684 nan 8.290 nan 0.000 0.595 89 R N 0.102 120.583 120.500 -0.033 0.000 2.863 89 R HA 0.401 4.741 4.340 0.000 0.000 0.273 89 R C -0.199 176.140 176.300 0.066 0.000 1.057 89 R CA -0.194 55.906 56.100 0.000 0.000 1.191 89 R CB 0.916 31.188 30.300 -0.047 0.000 1.104 89 R HN 0.399 nan 8.270 nan 0.000 0.519 90 V N 2.514 122.443 119.914 0.025 0.000 2.538 90 V HA 0.044 4.164 4.120 0.000 0.000 0.265 90 V C 0.693 176.774 176.094 -0.022 0.000 0.977 90 V CA -0.558 61.724 62.300 -0.029 0.000 0.852 90 V CB 1.282 33.044 31.823 -0.102 0.000 1.058 90 V HN 0.622 nan 8.190 nan 0.000 0.462 91 K N 1.923 122.309 120.400 -0.024 0.000 2.108 91 K HA -0.258 4.062 4.320 0.000 0.000 0.219 91 K C 1.514 178.112 176.600 -0.003 0.000 1.054 91 K CA 2.611 58.890 56.287 -0.014 0.000 0.945 91 K CB -0.152 32.337 32.500 -0.017 0.000 0.728 91 K HN 0.731 nan 8.250 nan 0.000 0.462 92 D N 0.237 120.636 120.400 -0.003 0.000 2.127 92 D HA -0.123 4.517 4.640 0.000 0.000 0.206 92 D C 0.613 176.929 176.300 0.026 0.000 0.989 92 D CA 1.240 55.249 54.000 0.014 0.000 0.877 92 D CB -0.703 40.110 40.800 0.022 0.000 1.042 92 D HN 0.305 nan 8.370 nan 0.000 0.455 93 L N 0.636 121.885 121.223 0.043 0.000 2.433 93 L HA 0.347 4.687 4.340 0.000 0.000 0.275 93 L C -2.459 174.439 176.870 0.047 0.000 1.128 93 L CA -1.566 53.306 54.840 0.054 0.000 0.875 93 L CB -0.086 42.024 42.059 0.084 0.000 1.171 93 L HN -0.172 nan 8.230 nan 0.000 0.463 94 P HA 0.307 nan 4.420 nan 0.000 0.278 94 P C 0.842 178.171 177.300 0.048 0.000 1.266 94 P CA 0.003 63.123 63.100 0.035 0.000 0.807 94 P CB 1.240 32.955 31.700 0.026 0.000 1.094 95 G N -1.088 107.742 108.800 0.050 0.000 2.189 95 G HA2 -0.197 3.763 3.960 0.000 0.000 0.267 95 G HA3 -0.197 3.763 3.960 0.000 0.000 0.267 95 G C -0.164 174.796 174.900 0.100 0.000 0.975 95 G CA 0.189 45.332 45.100 0.071 0.000 0.644 95 G HN 0.486 nan 8.290 nan 0.000 0.537 96 V N 0.559 120.528 119.914 0.092 0.000 2.257 96 V HA 0.437 4.557 4.120 0.000 0.000 0.269 96 V C 1.287 177.444 176.094 0.105 0.000 1.040 96 V CA -0.282 62.095 62.300 0.128 0.000 0.813 96 V CB 0.844 32.743 31.823 0.127 0.000 1.065 96 V HN 0.362 nan 8.190 nan 0.000 0.457 97 R N 1.931 122.502 120.500 0.118 0.000 2.189 97 R HA 0.229 4.569 4.340 0.000 0.000 0.203 97 R C -0.236 175.902 176.300 -0.269 0.000 1.012 97 R CA 0.689 56.697 56.100 -0.153 0.000 1.015 97 R CB 0.312 30.357 30.300 -0.426 0.000 0.938 97 R HN 0.599 nan 8.270 nan 0.000 0.472 98 Y N -1.236 119.144 120.300 0.132 0.000 2.650 98 Y HA 0.438 4.988 4.550 0.000 0.000 0.331 98 Y C 0.062 176.141 175.900 0.297 0.000 1.082 98 Y CA -1.359 56.850 58.100 0.182 0.000 1.171 98 Y CB 0.700 39.229 38.460 0.115 0.000 1.326 98 Y HN -0.163 nan 8.280 nan 0.000 0.513 99 H N -0.429 118.799 119.070 0.264 0.000 2.771 99 H HA 0.634 5.190 4.556 0.000 0.000 0.367 99 H C -0.953 174.489 175.328 0.190 0.000 1.172 99 H CA -0.921 55.262 56.048 0.225 0.000 1.186 99 H CB 1.513 31.375 29.762 0.166 0.000 1.790 99 H HN 0.487 nan 8.280 nan 0.000 0.556 100 I N 0.947 121.663 120.570 0.243 0.000 2.525 100 I HA 0.167 4.337 4.170 0.000 0.000 0.301 100 I C -0.117 176.081 176.117 0.135 0.000 0.992 100 I CA -0.987 60.403 61.300 0.150 0.000 1.162 100 I CB 1.797 39.840 38.000 0.070 0.000 1.332 100 I HN 0.229 nan 8.210 nan 0.000 0.458 101 V N 5.915 125.867 119.914 0.063 0.000 2.071 101 V HA 0.137 4.257 4.120 0.000 0.000 0.254 101 V C 0.621 176.708 176.094 -0.011 0.000 1.456 101 V CA -0.621 61.673 62.300 -0.011 0.000 1.383 101 V CB -1.116 30.616 31.823 -0.151 0.000 1.433 101 V HN 0.565 nan 8.190 nan 0.000 0.499 102 R N 3.180 123.714 120.500 0.056 0.000 3.236 102 R HA 0.051 4.391 4.340 0.000 0.000 0.350 102 R C 1.305 177.625 176.300 0.034 0.000 0.770 102 R CA 0.865 57.013 56.100 0.081 0.000 1.049 102 R CB -0.713 29.695 30.300 0.180 0.000 0.909 102 R HN 0.941 nan 8.270 nan 0.000 0.381 103 G N 0.401 109.199 108.800 -0.003 0.000 2.902 103 G HA2 -0.165 3.795 3.960 0.000 0.000 0.215 103 G HA3 -0.165 3.795 3.960 0.000 0.000 0.215 103 G C -0.445 174.395 174.900 -0.099 0.000 0.976 103 G CA -0.299 44.780 45.100 -0.035 0.000 0.794 103 G HN 0.330 nan 8.290 nan 0.000 0.557 104 V N 1.333 121.157 119.914 -0.149 0.000 2.588 104 V HA 0.773 4.893 4.120 0.000 0.000 0.304 104 V C 0.459 176.437 176.094 -0.192 0.000 1.042 104 V CA -0.785 61.324 62.300 -0.318 0.000 0.877 104 V CB 0.494 31.965 31.823 -0.587 0.000 0.996 104 V HN 0.558 nan 8.190 nan 0.000 0.425 105 Y N 1.112 121.402 120.300 -0.017 0.000 2.926 105 Y HA -0.344 4.206 4.550 0.000 0.000 0.464 105 Y C 1.479 177.383 175.900 0.007 0.000 1.226 105 Y CA 0.159 58.257 58.100 -0.004 0.000 2.406 105 Y CB -0.826 37.632 38.460 -0.004 0.000 1.271 105 Y HN 0.635 nan 8.280 nan 0.000 0.634 106 D N 0.443 120.973 120.400 0.216 0.000 2.280 106 D HA -0.092 4.548 4.640 0.000 0.000 0.206 106 D C 0.810 177.172 176.300 0.104 0.000 0.988 106 D CA 1.642 55.713 54.000 0.119 0.000 0.886 106 D CB -0.500 40.352 40.800 0.088 0.000 0.914 106 D HN 0.578 nan 8.370 nan 0.000 0.473 107 A N 0.621 123.510 122.820 0.115 0.000 2.666 107 A HA 0.503 4.823 4.320 0.000 0.000 0.301 107 A C 0.621 178.248 177.584 0.071 0.000 1.470 107 A CA -0.107 51.984 52.037 0.091 0.000 1.159 107 A CB -0.400 18.648 19.000 0.081 0.000 1.116 107 A HN 0.154 nan 8.150 nan 0.000 0.548 108 A N 2.409 125.270 122.820 0.067 0.000 2.507 108 A HA 0.490 4.811 4.320 0.000 0.000 0.235 108 A C 1.069 178.688 177.584 0.057 0.000 1.070 108 A CA 0.442 52.509 52.037 0.051 0.000 0.768 108 A CB -0.073 18.951 19.000 0.040 0.000 1.011 108 A HN 1.434 nan 8.150 nan 0.000 0.502 109 G N -0.588 108.241 108.800 0.048 0.000 2.599 109 G HA2 0.461 4.421 3.960 0.000 0.000 0.264 109 G HA3 0.461 4.421 3.960 0.000 0.000 0.264 109 G C 0.004 174.944 174.900 0.067 0.000 1.200 109 G CA -0.464 44.676 45.100 0.066 0.000 0.896 109 G HN 0.852 nan 8.290 nan 0.000 0.536 110 V N 0.455 120.423 119.914 0.089 0.000 2.843 110 V HA 0.111 4.231 4.120 0.000 0.000 0.305 110 V C 0.527 176.634 176.094 0.022 0.000 1.065 110 V CA 0.281 62.606 62.300 0.041 0.000 1.116 110 V CB 0.874 32.694 31.823 -0.006 0.000 0.968 110 V HN 0.626 nan 8.190 nan 0.000 0.487 111 K N 2.590 122.989 120.400 -0.001 0.000 2.182 111 K HA 0.443 4.763 4.320 0.000 0.000 0.262 111 K C -0.615 175.977 176.600 -0.013 0.000 0.957 111 K CA -0.657 55.629 56.287 -0.003 0.000 0.842 111 K CB 0.967 33.463 32.500 -0.006 0.000 1.099 111 K HN 0.696 nan 8.250 nan 0.000 0.438 112 D N 1.638 122.034 120.400 -0.007 0.000 2.767 112 D HA -0.145 4.495 4.640 0.000 0.000 0.239 112 D C -0.887 175.404 176.300 -0.014 0.000 1.103 112 D CA 0.778 54.773 54.000 -0.010 0.000 0.710 112 D CB -0.426 40.365 40.800 -0.015 0.000 1.084 112 D HN 0.339 nan 8.370 nan 0.000 0.435 113 R N 0.885 121.383 120.500 -0.003 0.000 2.337 113 R HA 0.215 4.555 4.340 0.000 0.000 0.319 113 R C 1.112 177.425 176.300 0.021 0.000 0.954 113 R CA -0.560 55.541 56.100 0.001 0.000 0.840 113 R CB 1.166 31.473 30.300 0.011 0.000 1.164 113 R HN -0.107 nan 8.270 nan 0.000 0.472 114 K N 1.749 122.160 120.400 0.018 0.000 2.276 114 K HA 0.116 4.436 4.320 0.000 0.000 0.198 114 K C 0.984 177.604 176.600 0.034 0.000 1.052 114 K CA 0.501 56.801 56.287 0.022 0.000 0.984 114 K CB 0.575 33.084 32.500 0.014 0.000 0.836 114 K HN 0.326 nan 8.250 nan 0.000 0.490 115 K N 1.349 121.774 120.400 0.042 0.000 3.237 115 K HA 0.137 4.457 4.320 0.000 0.000 0.182 115 K C 0.925 177.575 176.600 0.083 0.000 1.145 115 K CA 0.081 56.401 56.287 0.055 0.000 1.470 115 K CB -0.673 31.859 32.500 0.053 0.000 2.031 115 K HN -0.173 nan 8.250 nan 0.000 0.521 116 S N 2.845 118.616 115.700 0.118 0.000 3.737 116 S HA -0.001 4.469 4.470 0.000 0.000 0.182 116 S C 1.250 175.958 174.600 0.181 0.000 1.072 116 S CA 0.185 58.466 58.200 0.135 0.000 1.014 116 S CB -0.665 62.639 63.200 0.174 0.000 1.471 116 S HN 0.238 nan 8.310 nan 0.000 0.447 117 R N 1.086 121.662 120.500 0.125 0.000 2.092 117 R HA -0.076 4.264 4.340 0.000 0.000 0.231 117 R C 2.619 178.959 176.300 0.066 0.000 1.119 117 R CA 1.176 57.352 56.100 0.126 0.000 0.970 117 R CB -0.611 29.736 30.300 0.078 0.000 0.864 117 R HN 0.533 nan 8.270 nan 0.000 0.440 118 S N 1.219 116.930 115.700 0.018 0.000 2.378 118 S HA -0.189 4.281 4.470 0.000 0.000 0.229 118 S C 0.484 175.042 174.600 -0.070 0.000 1.052 118 S CA 1.458 59.645 58.200 -0.022 0.000 1.084 118 S CB -0.063 63.120 63.200 -0.028 0.000 0.950 118 S HN 0.248 nan 8.310 nan 0.000 0.440 119 K N -0.459 119.852 120.400 -0.148 0.000 2.174 119 K HA 0.366 4.686 4.320 0.000 0.000 0.275 119 K C -0.287 176.076 176.600 -0.395 0.000 1.015 119 K CA -0.104 55.965 56.287 -0.363 0.000 0.933 119 K CB 0.361 32.530 32.500 -0.552 0.000 1.025 119 K HN 0.494 nan 8.250 nan 0.000 0.463 120 Y N -0.383 119.937 120.300 0.033 0.000 4.950 120 Y HA -0.226 4.324 4.550 0.000 0.000 0.263 120 Y C 1.033 176.941 175.900 0.014 0.000 0.909 120 Y CA 0.093 58.213 58.100 0.034 0.000 1.862 120 Y CB -1.970 36.513 38.460 0.037 0.000 1.328 120 Y HN 1.066 nan 8.280 nan 0.000 0.547 121 G N 2.266 111.105 108.800 0.066 0.000 2.379 121 G HA2 -0.215 3.745 3.960 0.000 0.000 0.281 121 G HA3 -0.215 3.745 3.960 0.000 0.000 0.281 121 G C 0.308 175.236 174.900 0.047 0.000 0.855 121 G CA 1.128 46.246 45.100 0.029 0.000 1.105 121 G HN 0.978 nan 8.290 nan 0.000 0.482 122 T N -1.900 112.696 114.554 0.069 0.000 2.829 122 T HA 0.633 4.983 4.350 0.000 0.000 0.282 122 T C 0.419 175.139 174.700 0.033 0.000 0.990 122 T CA -1.038 61.094 62.100 0.054 0.000 1.028 122 T CB 2.258 71.166 68.868 0.068 0.000 0.951 122 T HN 0.206 nan 8.240 nan 0.000 0.460 123 K N 1.766 122.179 120.400 0.021 0.000 2.219 123 K HA 0.196 4.516 4.320 0.000 0.000 0.258 123 K C 0.380 176.989 176.600 0.016 0.000 1.008 123 K CA -0.709 55.587 56.287 0.014 0.000 0.928 123 K CB 0.582 33.087 32.500 0.009 0.000 0.983 123 K HN 0.647 nan 8.250 nan 0.000 0.484 124 K N 3.622 124.029 120.400 0.012 0.000 2.491 124 K HA -0.009 4.311 4.320 0.000 0.000 0.279 124 K C -2.066 174.541 176.600 0.012 0.000 1.026 124 K CA -0.700 55.594 56.287 0.013 0.000 1.070 124 K CB -0.141 32.364 32.500 0.009 0.000 0.887 124 K HN 0.310 nan 8.250 nan 0.000 0.481 125 P HA -0.087 nan 4.420 nan 0.000 0.267 125 P C -0.538 176.766 177.300 0.008 0.000 1.195 125 P CA 0.048 63.154 63.100 0.010 0.000 0.773 125 P CB 0.600 32.306 31.700 0.010 0.000 0.837 126 K N 0.450 120.854 120.400 0.006 0.000 2.283 126 K HA -0.104 4.216 4.320 0.000 0.000 0.202 126 K C 0.452 177.054 176.600 0.004 0.000 1.048 126 K CA 0.627 56.917 56.287 0.005 0.000 0.948 126 K CB -0.792 31.710 32.500 0.004 0.000 0.742 126 K HN 0.671 nan 8.250 nan 0.000 0.458 127 E N 0.337 120.540 120.200 0.005 0.000 0.910 127 E HA -0.252 4.098 4.350 0.000 0.000 0.355 127 E C -0.203 176.399 176.600 0.003 0.000 0.593 127 E CA 0.105 56.507 56.400 0.004 0.000 1.336 127 E CB -0.561 29.142 29.700 0.005 0.000 0.397 127 E HN 0.217 nan 8.360 nan 0.000 0.365 128 A N 0.000 122.822 122.820 0.003 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.038 52.037 0.002 0.000 0.836 128 A CB 0.000 19.001 19.000 0.002 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486