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 3ms0_1_L DATA FIRST_RESID 4 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.299 177.300 -0.001 0.000 1.155 4 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 4 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 5 T N -2.129 112.424 114.554 -0.001 0.000 2.771 5 T HA 0.466 4.816 4.350 -0.000 0.000 0.290 5 T C 1.556 176.256 174.700 -0.001 0.000 1.005 5 T CA -0.472 61.628 62.100 -0.001 0.000 0.944 5 T CB 0.208 69.076 68.868 -0.001 0.000 1.147 5 T HN 0.321 nan 8.240 nan 0.000 0.534 6 I N 0.542 121.111 120.570 -0.001 0.000 2.233 6 I HA -0.086 4.084 4.170 -0.000 0.000 0.243 6 I C 2.833 178.950 176.117 -0.001 0.000 1.093 6 I CA 0.827 62.126 61.300 -0.001 0.000 1.380 6 I CB -0.616 37.383 38.000 -0.001 0.000 1.067 6 I HN 0.603 nan 8.210 nan 0.000 0.413 7 N N 0.981 119.681 118.700 -0.001 0.000 2.166 7 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 7 N C 1.909 177.419 175.510 -0.001 0.000 1.019 7 N CA 1.318 54.368 53.050 -0.001 0.000 0.856 7 N CB -0.153 38.334 38.487 -0.001 0.000 0.993 7 N HN 0.515 nan 8.380 nan 0.000 0.426 8 Q N 0.451 120.250 119.800 -0.001 0.000 2.135 8 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 8 Q C 2.206 178.206 176.000 -0.001 0.000 0.981 8 Q CA 0.891 56.694 55.803 -0.001 0.000 0.856 8 Q CB -0.064 28.674 28.738 -0.001 0.000 0.902 8 Q HN 0.426 nan 8.270 nan 0.000 0.425 9 L N -0.345 120.878 121.223 -0.001 0.000 2.072 9 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 9 L C 2.365 179.234 176.870 -0.001 0.000 1.079 9 L CA 0.628 55.468 54.840 -0.001 0.000 0.752 9 L CB -0.628 41.430 42.059 -0.001 0.000 0.906 9 L HN 0.055 nan 8.230 nan 0.000 0.436 10 V N 0.073 119.986 119.914 -0.001 0.000 2.392 10 V HA -0.266 3.853 4.120 -0.000 0.000 0.249 10 V C 2.546 178.639 176.094 -0.001 0.000 1.059 10 V CA 1.735 64.035 62.300 -0.001 0.000 1.051 10 V CB -0.660 31.163 31.823 -0.001 0.000 0.658 10 V HN 0.425 nan 8.190 nan 0.000 0.455 11 R N 0.036 120.536 120.500 -0.001 0.000 1.963 11 R HA 0.048 4.388 4.340 -0.000 0.000 0.193 11 R C 2.380 178.679 176.300 -0.001 0.000 1.437 11 R CA 0.717 56.816 56.100 -0.000 0.000 1.176 11 R CB -0.544 29.756 30.300 -0.000 0.000 0.864 11 R HN 0.207 nan 8.270 nan 0.000 0.495 12 K N 0.423 120.822 120.400 -0.001 0.000 2.103 12 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 12 K C 0.470 177.069 176.600 -0.001 0.000 1.048 12 K CA 1.161 57.448 56.287 -0.001 0.000 0.930 12 K CB -0.414 32.086 32.500 -0.001 0.000 0.716 12 K HN 0.534 nan 8.250 nan 0.000 0.444 13 G N 0.802 109.601 108.800 -0.001 0.000 2.901 13 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.654 13 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.654 13 G C -1.070 173.830 174.900 -0.001 0.000 1.550 13 G CA -0.486 44.614 45.100 -0.001 0.000 0.978 13 G HN 0.241 nan 8.290 nan 0.000 0.566 14 R N 0.602 121.101 120.500 -0.001 0.000 2.491 14 R HA 0.214 4.554 4.340 -0.000 0.000 0.283 14 R C 0.848 177.147 176.300 -0.001 0.000 1.072 14 R CA -0.272 55.827 56.100 -0.001 0.000 1.048 14 R CB 0.780 31.079 30.300 -0.002 0.000 0.983 14 R HN 0.776 nan 8.270 nan 0.000 0.450 15 E N 2.703 122.902 120.200 -0.002 0.000 2.257 15 E HA -0.010 4.340 4.350 -0.000 0.000 0.278 15 E C -0.405 176.194 176.600 -0.002 0.000 1.049 15 E CA -0.405 55.994 56.400 -0.002 0.000 0.876 15 E CB 0.685 30.384 29.700 -0.002 0.000 1.035 15 E HN 0.042 nan 8.360 nan 0.000 0.419 16 K N 3.915 124.314 120.400 -0.002 0.000 2.350 16 K HA 0.069 4.389 4.320 -0.000 0.000 0.279 16 K C -0.348 176.250 176.600 -0.003 0.000 1.027 16 K CA -0.252 56.034 56.287 -0.002 0.000 0.969 16 K CB 0.877 33.376 32.500 -0.002 0.000 0.954 16 K HN 0.496 nan 8.250 nan 0.000 0.474 17 V N 2.126 122.038 119.914 -0.003 0.000 2.811 17 V HA 0.419 4.539 4.120 -0.000 0.000 0.302 17 V C 0.131 176.223 176.094 -0.004 0.000 1.063 17 V CA -0.385 61.913 62.300 -0.004 0.000 1.088 17 V CB 0.820 32.640 31.823 -0.005 0.000 0.982 17 V HN 0.843 nan 8.190 nan 0.000 0.485 18 R N 3.414 123.912 120.500 -0.005 0.000 2.518 18 R HA 0.414 4.754 4.340 -0.000 0.000 0.287 18 R C -1.196 175.100 176.300 -0.006 0.000 1.135 18 R CA -0.661 55.437 56.100 -0.005 0.000 0.967 18 R CB 1.540 31.838 30.300 -0.003 0.000 1.212 18 R HN 0.996 nan 8.270 nan 0.000 0.422 19 K N 4.389 124.784 120.400 -0.008 0.000 2.244 19 K HA 0.404 4.724 4.320 -0.000 0.000 0.260 19 K C -0.984 175.610 176.600 -0.010 0.000 0.951 19 K CA -0.706 55.575 56.287 -0.010 0.000 0.826 19 K CB 2.161 34.653 32.500 -0.013 0.000 1.108 19 K HN 0.430 nan 8.250 nan 0.000 0.433 20 K N 1.080 121.474 120.400 -0.009 0.000 2.237 20 K HA 0.072 4.392 4.320 -0.000 0.000 0.270 20 K C 0.132 176.722 176.600 -0.017 0.000 1.015 20 K CA -0.341 55.941 56.287 -0.009 0.000 0.949 20 K CB 1.012 33.510 32.500 -0.004 0.000 0.976 20 K HN 0.698 nan 8.250 nan 0.000 0.472 21 S N 1.361 117.050 115.700 -0.018 0.000 2.533 21 S HA 0.014 4.484 4.470 -0.000 0.000 0.282 21 S C 0.709 175.285 174.600 -0.041 0.000 1.304 21 S CA -0.217 57.964 58.200 -0.031 0.000 1.063 21 S CB 0.390 63.572 63.200 -0.030 0.000 0.881 21 S HN 0.464 nan 8.310 nan 0.000 0.493 22 K N 2.594 122.959 120.400 -0.059 0.000 2.515 22 K HA 0.061 4.381 4.320 -0.000 0.000 0.196 22 K C -0.387 176.139 176.600 -0.122 0.000 1.038 22 K CA 0.476 56.714 56.287 -0.081 0.000 0.967 22 K CB 0.063 32.508 32.500 -0.092 0.000 0.780 22 K HN 0.365 nan 8.250 nan 0.000 0.483 23 V N 1.909 121.758 119.914 -0.107 0.000 2.577 23 V HA 0.137 4.257 4.120 -0.000 0.000 0.294 23 V C -2.646 173.437 176.094 -0.019 0.000 1.052 23 V CA -1.452 60.769 62.300 -0.132 0.000 0.891 23 V CB 1.960 33.648 31.823 -0.224 0.000 1.017 23 V HN -0.055 nan 8.190 nan 0.000 0.436 24 P HA 0.295 nan 4.420 nan 0.000 0.226 24 P C 0.820 178.071 177.300 -0.081 0.000 1.783 24 P CA 0.034 63.120 63.100 -0.023 0.000 0.980 24 P CB 0.757 32.433 31.700 -0.041 0.000 1.967 25 A N 1.225 124.056 122.820 0.018 0.000 1.873 25 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 25 A C 1.337 178.855 177.584 -0.110 0.000 1.186 25 A CA 1.422 53.462 52.037 0.005 0.000 0.616 25 A CB -0.386 18.650 19.000 0.061 0.000 0.823 25 A HN 0.407 nan 8.150 nan 0.000 0.442 26 L N -4.641 116.536 121.223 -0.076 0.000 1.807 26 L HA 0.255 4.595 4.340 -0.000 0.000 0.107 26 L C 0.218 177.079 176.870 -0.015 0.000 1.673 26 L CA 0.910 55.720 54.840 -0.050 0.000 1.001 26 L CB -0.417 41.630 42.059 -0.021 0.000 1.810 26 L HN 0.263 nan 8.230 nan 0.000 0.419 27 K N -1.318 119.077 120.400 -0.008 0.000 2.603 27 K HA 0.343 4.663 4.320 -0.000 0.000 0.216 27 K C 0.598 177.192 176.600 -0.010 0.000 1.562 27 K CA 0.825 57.111 56.287 -0.001 0.000 1.012 27 K CB 1.524 34.031 32.500 0.011 0.000 1.280 27 K HN 0.667 nan 8.250 nan 0.000 0.620 28 G N 0.666 109.454 108.800 -0.019 0.000 4.719 28 G HA2 0.139 4.099 3.960 -0.000 0.000 0.220 28 G HA3 0.139 4.099 3.960 -0.000 0.000 0.220 28 G C -0.497 174.376 174.900 -0.044 0.000 0.663 28 G CA 0.081 45.163 45.100 -0.030 0.000 0.969 28 G HN 0.199 nan 8.290 nan 0.000 0.716 29 A N 1.216 124.011 122.820 -0.041 0.000 2.404 29 A HA 0.674 4.994 4.320 -0.000 0.000 0.273 29 A C -0.428 177.075 177.584 -0.136 0.000 1.144 29 A CA -0.854 51.155 52.037 -0.048 0.000 0.806 29 A CB 0.644 19.642 19.000 -0.003 0.000 1.080 29 A HN 0.055 nan 8.150 nan 0.000 0.509 30 P HA 0.030 nan 4.420 nan 0.000 0.220 30 P C -0.408 176.278 177.300 -1.024 0.000 1.148 30 P CA 1.271 63.986 63.100 -0.642 0.000 0.803 30 P CB 0.038 31.321 31.700 -0.696 0.000 0.782 31 F N -2.747 117.224 119.950 0.035 0.000 2.662 31 F HA 0.616 5.143 4.527 -0.000 0.000 0.312 31 F C 0.126 175.950 175.800 0.039 0.000 1.113 31 F CA -1.270 56.758 58.000 0.045 0.000 0.951 31 F CB 1.538 40.568 39.000 0.049 0.000 1.344 31 F HN -0.546 nan 8.300 nan 0.000 0.462 32 R N 1.104 121.744 120.500 0.234 0.000 2.604 32 R HA 0.489 4.829 4.340 -0.000 0.000 0.281 32 R C -1.267 175.091 176.300 0.097 0.000 1.020 32 R CA -0.723 55.448 56.100 0.118 0.000 0.899 32 R CB 2.004 32.323 30.300 0.032 0.000 1.205 32 R HN 0.769 nan 8.270 nan 0.000 0.450 33 R N 1.564 122.102 120.500 0.064 0.000 2.560 33 R HA 0.718 5.058 4.340 -0.000 0.000 0.270 33 R C -0.741 175.535 176.300 -0.041 0.000 1.074 33 R CA 0.169 56.269 56.100 -0.001 0.000 1.140 33 R CB 1.097 31.358 30.300 -0.065 0.000 1.073 33 R HN 0.831 nan 8.270 nan 0.000 0.527 34 G N 0.660 109.411 108.800 -0.081 0.000 2.519 34 G HA2 0.281 4.241 3.960 -0.000 0.000 0.292 34 G HA3 0.281 4.241 3.960 -0.000 0.000 0.292 34 G C -1.838 173.015 174.900 -0.078 0.000 1.507 34 G CA -0.752 44.307 45.100 -0.068 0.000 0.806 34 G HN 0.476 nan 8.290 nan 0.000 0.523 35 V N 0.578 120.454 119.914 -0.063 0.000 2.432 35 V HA 0.276 4.396 4.120 -0.000 0.000 0.275 35 V C 0.646 176.705 176.094 -0.059 0.000 1.043 35 V CA -0.617 61.651 62.300 -0.055 0.000 0.925 35 V CB 0.980 32.782 31.823 -0.035 0.000 0.985 35 V HN 0.919 nan 8.190 nan 0.000 0.466 36 C N 4.249 123.519 119.300 -0.051 0.000 2.648 36 C HA 0.257 4.717 4.460 -0.000 0.000 0.419 36 C C 1.871 176.802 174.990 -0.098 0.000 1.352 36 C CA 0.407 59.394 59.018 -0.053 0.000 1.816 36 C CB -0.067 27.659 27.740 -0.023 0.000 2.598 36 C HN 1.061 nan 8.230 nan 0.000 0.598 37 T N 2.075 116.574 114.554 -0.092 0.000 3.115 37 T HA 0.085 4.435 4.350 -0.000 0.000 0.235 37 T C 0.486 175.135 174.700 -0.084 0.000 0.999 37 T CA 0.652 62.678 62.100 -0.124 0.000 1.276 37 T CB 0.037 68.848 68.868 -0.094 0.000 0.967 37 T HN 0.430 nan 8.240 nan 0.000 0.420 38 V N 2.742 122.629 119.914 -0.045 0.000 2.509 38 V HA 0.574 4.694 4.120 -0.000 0.000 0.284 38 V C -0.519 175.575 176.094 -0.001 0.000 1.047 38 V CA -0.593 61.695 62.300 -0.019 0.000 0.952 38 V CB 1.406 33.224 31.823 -0.008 0.000 0.988 38 V HN 0.364 nan 8.190 nan 0.000 0.469 39 V N 6.197 126.122 119.914 0.019 0.000 2.409 39 V HA 0.684 4.804 4.120 -0.000 0.000 0.290 39 V C -0.053 176.077 176.094 0.061 0.000 1.017 39 V CA -0.525 61.802 62.300 0.046 0.000 0.841 39 V CB 1.472 33.347 31.823 0.087 0.000 1.003 39 V HN 0.912 nan 8.190 nan 0.000 0.426 40 R N 2.105 122.639 120.500 0.057 0.000 2.712 40 R HA 0.463 4.803 4.340 -0.000 0.000 0.272 40 R C -1.123 175.217 176.300 0.067 0.000 1.032 40 R CA -0.425 55.711 56.100 0.060 0.000 0.874 40 R CB 2.384 32.709 30.300 0.042 0.000 1.256 40 R HN 0.655 nan 8.270 nan 0.000 0.468 41 T N 0.957 115.552 114.554 0.069 0.000 2.882 41 T HA 0.562 4.912 4.350 -0.000 0.000 0.287 41 T C -0.485 174.249 174.700 0.056 0.000 0.992 41 T CA -0.382 61.763 62.100 0.075 0.000 1.076 41 T CB 0.569 69.484 68.868 0.078 0.000 0.961 41 T HN 0.373 nan 8.240 nan 0.000 0.490 42 V N 2.474 122.421 119.914 0.055 0.000 2.789 42 V HA 0.788 4.908 4.120 -0.000 0.000 0.311 42 V C 0.282 176.388 176.094 0.020 0.000 1.073 42 V CA -0.918 61.401 62.300 0.032 0.000 0.921 42 V CB 1.201 33.040 31.823 0.026 0.000 1.009 42 V HN 1.031 nan 8.190 nan 0.000 0.426 43 T N 2.386 116.947 114.554 0.011 0.000 2.884 43 T HA 0.565 4.915 4.350 -0.000 0.000 0.298 43 T C -1.886 172.807 174.700 -0.012 0.000 0.998 43 T CA -0.872 61.230 62.100 0.004 0.000 1.124 43 T CB 0.759 69.630 68.868 0.005 0.000 0.931 43 T HN 0.724 nan 8.240 nan 0.000 0.531 44 P HA 0.280 nan 4.420 nan 0.000 0.274 44 P C 0.553 177.836 177.300 -0.028 0.000 1.264 44 P CA -0.682 62.396 63.100 -0.037 0.000 0.795 44 P CB 0.590 32.268 31.700 -0.037 0.000 1.064 45 K N 0.219 120.599 120.400 -0.034 0.000 2.959 45 K HA 0.066 4.386 4.320 -0.000 0.000 0.336 45 K C 1.673 178.262 176.600 -0.018 0.000 0.984 45 K CA -0.317 55.955 56.287 -0.026 0.000 1.325 45 K CB -0.289 32.193 32.500 -0.030 0.000 1.390 45 K HN 0.315 nan 8.250 nan 0.000 0.615 46 K N 1.041 121.431 120.400 -0.017 0.000 1.991 46 K HA -0.106 4.214 4.320 -0.000 0.000 0.212 46 K C -0.875 175.719 176.600 -0.010 0.000 1.049 46 K CA 1.762 58.042 56.287 -0.012 0.000 0.932 46 K CB -1.050 31.443 32.500 -0.011 0.000 0.717 46 K HN 0.244 nan 8.250 nan 0.000 0.441 47 P HA 0.140 nan 4.420 nan 0.000 0.251 47 P C -0.732 176.563 177.300 -0.008 0.000 1.223 47 P CA 0.349 63.444 63.100 -0.008 0.000 0.796 47 P CB 0.235 31.930 31.700 -0.009 0.000 1.068 48 N N -0.687 118.006 118.700 -0.011 0.000 2.890 48 N HA 0.583 5.323 4.740 -0.000 0.000 0.317 48 N C -1.129 174.377 175.510 -0.007 0.000 1.355 48 N CA -0.753 52.291 53.050 -0.009 0.000 0.803 48 N CB 1.573 40.051 38.487 -0.016 0.000 1.465 48 N HN -0.201 nan 8.380 nan 0.000 0.591 49 S N -1.463 114.235 115.700 -0.003 0.000 2.354 49 S HA 0.566 5.036 4.470 -0.000 0.000 0.306 49 S C -1.048 173.558 174.600 0.009 0.000 0.900 49 S CA -0.796 57.405 58.200 0.001 0.000 0.921 49 S CB 0.414 63.616 63.200 0.003 0.000 1.209 49 S HN 0.800 nan 8.310 nan 0.000 0.433 50 A N 2.320 125.148 122.820 0.013 0.000 2.556 50 A HA 0.554 4.874 4.320 -0.000 0.000 0.208 50 A C 0.062 177.671 177.584 0.042 0.000 1.156 50 A CA -0.388 51.665 52.037 0.027 0.000 1.290 50 A CB -0.558 18.460 19.000 0.031 0.000 1.169 50 A HN 1.633 nan 8.150 nan 0.000 0.468 51 L N 0.302 121.547 121.223 0.036 0.000 3.760 51 L HA -0.191 4.149 4.340 -0.000 0.000 0.604 51 L C 0.338 177.259 176.870 0.084 0.000 1.108 51 L CA 0.701 55.572 54.840 0.051 0.000 0.941 51 L CB -1.702 40.389 42.059 0.053 0.000 1.244 51 L HN 0.545 nan 8.230 nan 0.000 0.789 52 R N 1.340 121.889 120.500 0.082 0.000 2.543 52 R HA 0.355 4.695 4.340 -0.000 0.000 0.277 52 R C 0.506 176.946 176.300 0.233 0.000 1.074 52 R CA -0.369 55.838 56.100 0.177 0.000 1.076 52 R CB 0.326 30.635 30.300 0.016 0.000 0.993 52 R HN 0.063 nan 8.270 nan 0.000 0.459 53 K N 2.011 122.599 120.400 0.314 0.000 2.183 53 K HA 0.229 4.549 4.320 -0.000 0.000 0.272 53 K C -0.687 175.976 176.600 0.105 0.000 1.113 53 K CA -0.077 56.291 56.287 0.135 0.000 0.949 53 K CB 0.436 32.947 32.500 0.018 0.000 1.365 53 K HN 0.262 nan 8.250 nan 0.000 0.420 54 V N 0.555 120.548 119.914 0.131 0.000 3.193 54 V HA 0.894 5.014 4.120 -0.000 0.000 0.320 54 V C -0.390 175.720 176.094 0.026 0.000 1.112 54 V CA -1.244 61.125 62.300 0.115 0.000 1.026 54 V CB 1.922 33.832 31.823 0.145 0.000 1.128 54 V HN 0.621 nan 8.190 nan 0.000 0.452 55 A N 1.158 123.988 122.820 0.018 0.000 2.512 55 A HA 0.563 4.883 4.320 -0.000 0.000 0.294 55 A C -0.846 176.739 177.584 0.001 0.000 1.054 55 A CA -0.806 51.231 52.037 0.000 0.000 0.756 55 A CB 1.048 20.033 19.000 -0.025 0.000 1.293 55 A HN 0.717 nan 8.150 nan 0.000 0.395 56 K N 0.767 121.165 120.400 -0.003 0.000 2.326 56 K HA 0.493 4.812 4.320 -0.000 0.000 0.275 56 K C -0.739 175.844 176.600 -0.030 0.000 1.018 56 K CA -0.112 56.167 56.287 -0.013 0.000 0.962 56 K CB 1.208 33.701 32.500 -0.011 0.000 0.953 56 K HN 0.374 nan 8.250 nan 0.000 0.475 57 V N 3.322 123.211 119.914 -0.040 0.000 2.524 57 V HA 0.204 4.324 4.120 -0.000 0.000 0.297 57 V C -0.230 175.835 176.094 -0.048 0.000 1.035 57 V CA -0.815 61.455 62.300 -0.049 0.000 0.867 57 V CB 1.438 33.230 31.823 -0.052 0.000 1.004 57 V HN 0.686 nan 8.190 nan 0.000 0.426 58 R N 5.114 125.589 120.500 -0.042 0.000 2.441 58 R HA 0.262 4.602 4.340 -0.000 0.000 0.300 58 R C -0.252 176.037 176.300 -0.018 0.000 1.284 58 R CA -0.559 55.526 56.100 -0.025 0.000 1.069 58 R CB 0.022 30.304 30.300 -0.030 0.000 1.087 58 R HN 0.510 nan 8.270 nan 0.000 0.519 59 L N 3.061 124.282 121.223 -0.004 0.000 2.516 59 L HA -0.066 4.274 4.340 -0.000 0.000 0.288 59 L C 2.076 178.956 176.870 0.016 0.000 1.246 59 L CA 0.909 55.749 54.840 0.000 0.000 0.844 59 L CB 0.486 42.553 42.059 0.012 0.000 1.106 59 L HN 0.706 nan 8.230 nan 0.000 0.509 60 T N -2.524 112.032 114.554 0.003 0.000 2.929 60 T HA -0.119 4.231 4.350 -0.000 0.000 0.271 60 T C 1.281 176.001 174.700 0.033 0.000 1.085 60 T CA 0.980 63.083 62.100 0.006 0.000 1.125 60 T CB -0.345 68.519 68.868 -0.008 0.000 0.874 60 T HN 0.636 nan 8.240 nan 0.000 0.494 61 S N 0.605 116.345 115.700 0.068 0.000 2.906 61 S HA 0.457 4.927 4.470 -0.000 0.000 0.234 61 S C 1.883 176.574 174.600 0.152 0.000 0.973 61 S CA 0.001 58.277 58.200 0.127 0.000 1.036 61 S CB -1.076 62.227 63.200 0.173 0.000 0.798 61 S HN 1.039 nan 8.310 nan 0.000 0.498 62 G N 0.007 108.843 108.800 0.059 0.000 2.322 62 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.264 62 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.264 62 G C 0.200 175.071 174.900 -0.049 0.000 0.992 62 G CA 0.717 45.806 45.100 -0.017 0.000 0.624 62 G HN 0.601 nan 8.290 nan 0.000 0.543 63 Y N 0.121 120.398 120.300 -0.039 0.000 2.262 63 Y HA 0.541 5.091 4.550 -0.000 0.000 0.402 63 Y C 1.216 177.081 175.900 -0.059 0.000 1.320 63 Y CA 0.800 58.870 58.100 -0.050 0.000 1.895 63 Y CB 0.412 38.832 38.460 -0.068 0.000 1.662 63 Y HN 0.116 nan 8.280 nan 0.000 0.671 64 E N 0.418 120.709 120.200 0.152 0.000 2.651 64 E HA 0.364 4.714 4.350 -0.000 0.000 0.360 64 E C -2.167 174.445 176.600 0.020 0.000 0.932 64 E CA -0.005 56.419 56.400 0.041 0.000 0.761 64 E CB 0.814 30.523 29.700 0.015 0.000 1.462 64 E HN 0.382 nan 8.360 nan 0.000 0.392 65 V N 0.930 120.815 119.914 -0.048 0.000 3.160 65 V HA 0.641 4.760 4.120 -0.000 0.000 0.310 65 V C 0.199 176.259 176.094 -0.056 0.000 1.181 65 V CA -0.991 61.260 62.300 -0.082 0.000 1.047 65 V CB 1.955 33.596 31.823 -0.303 0.000 1.068 65 V HN 0.693 nan 8.190 nan 0.000 0.441 66 T N -0.495 114.060 114.554 0.002 0.000 2.867 66 T HA 0.862 5.212 4.350 -0.000 0.000 0.282 66 T C -0.384 174.365 174.700 0.083 0.000 1.000 66 T CA -0.320 61.803 62.100 0.038 0.000 1.042 66 T CB 1.583 70.485 68.868 0.057 0.000 0.973 66 T HN 1.462 nan 8.240 nan 0.000 0.465 67 A N 2.443 125.307 122.820 0.073 0.000 2.408 67 A HA 0.581 4.901 4.320 -0.000 0.000 0.295 67 A C -1.218 176.439 177.584 0.121 0.000 1.040 67 A CA -0.932 51.172 52.037 0.112 0.000 0.707 67 A CB 1.021 20.072 19.000 0.085 0.000 1.235 67 A HN 0.880 nan 8.150 nan 0.000 0.418 68 Y N 2.525 122.819 120.300 -0.010 0.000 2.359 68 Y HA 0.523 5.073 4.550 -0.000 0.000 0.330 68 Y C -0.490 175.452 175.900 0.070 0.000 1.143 68 Y CA -0.608 57.491 58.100 -0.000 0.000 1.318 68 Y CB 0.504 38.928 38.460 -0.060 0.000 1.234 68 Y HN 0.497 nan 8.280 nan 0.000 0.522 69 I N 9.565 129.751 120.570 -0.640 0.000 2.304 69 I HA 0.330 4.499 4.170 -0.000 0.000 0.291 69 I C -2.071 173.456 176.117 -0.984 0.000 1.018 69 I CA -2.117 58.809 61.300 -0.624 0.000 1.260 69 I CB 0.832 38.545 38.000 -0.478 0.000 1.390 69 I HN 0.558 nan 8.210 nan 0.000 0.475 70 P HA 0.506 nan 4.420 nan 0.000 0.302 70 P C 0.202 177.496 177.300 -0.010 0.000 1.307 70 P CA -0.218 62.703 63.100 -0.299 0.000 0.754 70 P CB 0.454 31.995 31.700 -0.265 0.000 1.298 71 G N -0.765 108.227 108.800 0.321 0.000 2.804 71 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.230 71 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.230 71 G C -0.986 173.987 174.900 0.122 0.000 1.386 71 G CA -0.539 44.742 45.100 0.302 0.000 0.875 71 G HN 0.574 nan 8.290 nan 0.000 0.557 72 E N 0.860 121.102 120.200 0.071 0.000 2.167 72 E HA 0.494 4.844 4.350 -0.000 0.000 0.284 72 E C 0.894 177.539 176.600 0.075 0.000 1.016 72 E CA 0.225 56.659 56.400 0.057 0.000 0.817 72 E CB 0.963 30.675 29.700 0.020 0.000 1.080 72 E HN 1.897 nan 8.360 nan 0.000 0.397 73 G N 2.950 111.812 108.800 0.103 0.000 2.939 73 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.278 73 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.278 73 G C -0.277 174.741 174.900 0.196 0.000 1.487 73 G CA 0.190 45.366 45.100 0.126 0.000 0.935 73 G HN 0.861 nan 8.290 nan 0.000 0.553 74 H N -1.308 117.766 119.070 0.007 0.000 3.075 74 H HA 0.527 5.083 4.556 -0.000 0.000 0.263 74 H C 0.264 175.596 175.328 0.007 0.000 1.549 74 H CA 0.036 56.086 56.048 0.003 0.000 1.192 74 H CB 0.558 30.316 29.762 -0.006 0.000 1.898 74 H HN 1.155 nan 8.280 nan 0.000 0.696 75 N N 0.309 118.973 118.700 -0.061 0.000 2.162 75 N HA 0.092 4.832 4.740 -0.000 0.000 0.232 75 N C -0.960 174.574 175.510 0.040 0.000 1.361 75 N CA -0.262 52.731 53.050 -0.094 0.000 0.786 75 N CB 0.404 38.878 38.487 -0.022 0.000 1.290 75 N HN 0.183 nan 8.380 nan 0.000 0.505 76 L N 1.480 122.868 121.223 0.274 0.000 2.452 76 L HA 0.362 4.702 4.340 -0.000 0.000 0.267 76 L C 0.840 177.799 176.870 0.150 0.000 1.188 76 L CA 0.617 55.591 54.840 0.223 0.000 0.821 76 L CB 0.317 42.517 42.059 0.235 0.000 1.102 76 L HN 0.204 nan 8.230 nan 0.000 0.470 77 Q N 0.095 119.954 119.800 0.097 0.000 3.177 77 Q HA 0.247 4.587 4.340 -0.000 0.000 0.339 77 Q C 0.134 176.160 176.000 0.043 0.000 0.912 77 Q CA -0.790 55.056 55.803 0.073 0.000 0.818 77 Q CB 0.821 29.599 28.738 0.068 0.000 1.448 77 Q HN 0.576 nan 8.270 nan 0.000 0.489 78 E N -0.154 120.066 120.200 0.033 0.000 2.478 78 E HA -0.122 4.228 4.350 -0.000 0.000 0.198 78 E C 0.110 176.555 176.600 -0.258 0.000 1.046 78 E CA 0.776 57.131 56.400 -0.074 0.000 0.870 78 E CB 0.344 30.022 29.700 -0.035 0.000 0.818 78 E HN 0.377 nan 8.360 nan 0.000 0.527 79 H N -0.789 118.288 119.070 0.011 0.000 2.777 79 H HA 0.236 4.792 4.556 -0.000 0.000 0.244 79 H C -0.687 174.641 175.328 0.001 0.000 1.185 79 H CA -0.185 55.864 56.048 0.002 0.000 0.945 79 H CB 0.839 30.601 29.762 -0.001 0.000 1.994 79 H HN -0.094 nan 8.280 nan 0.000 0.638 80 S N 1.855 117.599 115.700 0.073 0.000 2.499 80 S HA 0.273 4.743 4.470 -0.000 0.000 0.279 80 S C 1.015 175.628 174.600 0.022 0.000 1.219 80 S CA -0.621 57.613 58.200 0.058 0.000 1.062 80 S CB 1.880 65.120 63.200 0.067 0.000 0.978 80 S HN 0.212 nan 8.310 nan 0.000 0.489 81 V N 2.151 122.067 119.914 0.003 0.000 3.385 81 V HA 0.866 4.986 4.120 -0.000 0.000 0.301 81 V C 0.513 176.609 176.094 0.004 0.000 1.082 81 V CA -0.452 61.806 62.300 -0.070 0.000 1.085 81 V CB 0.751 32.437 31.823 -0.228 0.000 1.152 81 V HN 0.680 nan 8.190 nan 0.000 0.465 82 V N 0.671 120.575 119.914 -0.015 0.000 3.143 82 V HA 0.336 4.456 4.120 -0.000 0.000 0.264 82 V C -1.201 174.985 176.094 0.153 0.000 1.874 82 V CA -0.551 61.846 62.300 0.162 0.000 0.968 82 V CB 1.916 33.791 31.823 0.087 0.000 1.351 82 V HN 0.970 nan 8.190 nan 0.000 0.459 83 L N 2.269 123.613 121.223 0.200 0.000 2.416 83 L HA 0.674 5.014 4.340 -0.000 0.000 0.263 83 L C -0.952 175.990 176.870 0.119 0.000 1.065 83 L CA -0.857 54.075 54.840 0.153 0.000 0.798 83 L CB 1.730 43.844 42.059 0.092 0.000 1.267 83 L HN 0.509 nan 8.230 nan 0.000 0.467 84 I N 0.091 120.770 120.570 0.181 0.000 2.465 84 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 84 I C 0.703 177.052 176.117 0.386 0.000 1.014 84 I CA -0.071 61.359 61.300 0.217 0.000 1.093 84 I CB 1.729 39.817 38.000 0.147 0.000 1.267 84 I HN 0.455 nan 8.210 nan 0.000 0.431 85 R N 4.095 124.814 120.500 0.365 0.000 2.140 85 R HA 0.292 4.632 4.340 -0.000 0.000 0.213 85 R C 0.358 176.810 176.300 0.254 0.000 1.059 85 R CA 0.808 57.174 56.100 0.443 0.000 1.000 85 R CB 0.182 30.669 30.300 0.311 0.000 0.910 85 R HN 0.944 nan 8.270 nan 0.000 0.455 86 G N -0.627 108.313 108.800 0.234 0.000 3.421 86 G HA2 0.111 4.071 3.960 -0.000 0.000 0.656 86 G HA3 0.111 4.071 3.960 -0.000 0.000 0.656 86 G C -0.209 174.706 174.900 0.026 0.000 1.007 86 G CA -0.226 44.924 45.100 0.083 0.000 0.811 86 G HN 0.687 nan 8.290 nan 0.000 0.433 87 G N 2.349 111.120 108.800 -0.049 0.000 1.834 87 G HA2 0.638 4.598 3.960 -0.000 0.000 0.247 87 G HA3 0.638 4.598 3.960 -0.000 0.000 0.247 87 G C -0.066 174.769 174.900 -0.108 0.000 1.691 87 G CA 0.169 45.261 45.100 -0.013 0.000 0.922 87 G HN 1.538 nan 8.290 nan 0.000 0.682 88 R N 0.198 120.605 120.500 -0.155 0.000 2.738 88 R HA 0.654 4.994 4.340 -0.000 0.000 0.275 88 R C -0.911 175.284 176.300 -0.176 0.000 1.121 88 R CA -0.469 55.518 56.100 -0.188 0.000 1.207 88 R CB 0.972 31.177 30.300 -0.158 0.000 1.141 88 R HN 0.330 nan 8.270 nan 0.000 0.571 89 V N 2.260 122.063 119.914 -0.185 0.000 2.357 89 V HA 0.120 4.240 4.120 -0.000 0.000 0.281 89 V C 0.751 176.767 176.094 -0.130 0.000 1.015 89 V CA -0.756 61.438 62.300 -0.177 0.000 0.827 89 V CB 1.336 32.984 31.823 -0.291 0.000 1.018 89 V HN 0.778 nan 8.190 nan 0.000 0.432 90 K N 1.740 122.087 120.400 -0.088 0.000 2.362 90 K HA -0.161 4.159 4.320 -0.000 0.000 0.202 90 K C 1.389 177.947 176.600 -0.071 0.000 1.045 90 K CA 1.226 57.472 56.287 -0.067 0.000 0.936 90 K CB 0.070 32.543 32.500 -0.045 0.000 0.747 90 K HN 0.693 nan 8.250 nan 0.000 0.467 91 D N -0.284 120.059 120.400 -0.095 0.000 2.348 91 D HA 0.036 4.676 4.640 -0.000 0.000 0.211 91 D C -0.158 176.081 176.300 -0.102 0.000 0.998 91 D CA 0.221 54.166 54.000 -0.092 0.000 0.873 91 D CB 0.414 41.153 40.800 -0.103 0.000 0.925 91 D HN 0.047 nan 8.370 nan 0.000 0.524 92 L N 1.527 122.676 121.223 -0.123 0.000 2.343 92 L HA 0.443 4.783 4.340 -0.000 0.000 0.278 92 L C -2.359 174.468 176.870 -0.072 0.000 0.996 92 L CA -2.070 52.706 54.840 -0.106 0.000 0.831 92 L CB 2.046 44.015 42.059 -0.151 0.000 1.232 92 L HN -0.277 nan 8.230 nan 0.000 0.413 93 P HA 0.134 nan 4.420 nan 0.000 0.268 93 P C 0.929 178.218 177.300 -0.017 0.000 1.204 93 P CA 0.475 63.557 63.100 -0.029 0.000 0.768 93 P CB 1.081 32.770 31.700 -0.019 0.000 0.842 94 G N 1.595 110.389 108.800 -0.011 0.000 2.284 94 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.261 94 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.261 94 G C 0.150 175.067 174.900 0.029 0.000 0.997 94 G CA 0.118 45.226 45.100 0.012 0.000 0.621 94 G HN 0.533 nan 8.290 nan 0.000 0.534 95 V N 1.444 121.359 119.914 0.003 0.000 2.370 95 V HA 0.400 4.520 4.120 -0.000 0.000 0.257 95 V C 1.222 177.290 176.094 -0.043 0.000 1.064 95 V CA 0.423 62.733 62.300 0.016 0.000 0.975 95 V CB 0.751 32.562 31.823 -0.019 0.000 1.067 95 V HN 0.401 nan 8.190 nan 0.000 0.485 96 R N 3.634 124.117 120.500 -0.029 0.000 2.700 96 R HA 0.372 4.712 4.340 -0.000 0.000 0.377 96 R C -1.268 174.634 176.300 -0.664 0.000 1.130 96 R CA -0.100 55.805 56.100 -0.325 0.000 1.055 96 R CB 0.481 30.535 30.300 -0.410 0.000 1.387 96 R HN 0.663 nan 8.270 nan 0.000 0.580 97 Y N -1.325 118.934 120.300 -0.069 0.000 2.442 97 Y HA 0.279 4.829 4.550 -0.000 0.000 0.330 97 Y C -0.187 175.693 175.900 -0.033 0.000 1.100 97 Y CA -1.032 57.051 58.100 -0.028 0.000 1.034 97 Y CB 1.201 39.658 38.460 -0.004 0.000 1.285 97 Y HN 0.036 nan 8.280 nan 0.000 0.440 98 H N 2.298 121.476 119.070 0.180 0.000 2.482 98 H HA 0.549 5.105 4.556 -0.000 0.000 0.344 98 H C -0.714 174.677 175.328 0.105 0.000 1.151 98 H CA -0.589 55.538 56.048 0.131 0.000 1.300 98 H CB 1.524 31.335 29.762 0.082 0.000 1.494 98 H HN 0.615 nan 8.280 nan 0.000 0.542 99 I N 2.763 123.454 120.570 0.202 0.000 2.437 99 I HA 0.193 4.363 4.170 -0.000 0.000 0.298 99 I C -0.752 175.373 176.117 0.014 0.000 0.984 99 I CA -0.834 60.515 61.300 0.082 0.000 1.214 99 I CB 0.910 38.918 38.000 0.013 0.000 1.365 99 I HN 0.266 nan 8.210 nan 0.000 0.469 100 V N 7.665 127.577 119.914 -0.002 0.000 2.488 100 V HA 0.330 4.450 4.120 -0.000 0.000 0.277 100 V C 0.376 176.416 176.094 -0.089 0.000 1.046 100 V CA -0.646 61.604 62.300 -0.083 0.000 0.986 100 V CB 0.762 32.487 31.823 -0.164 0.000 0.989 100 V HN 0.647 nan 8.190 nan 0.000 0.475 101 R N 3.033 123.463 120.500 -0.115 0.000 2.528 101 R HA 0.479 4.819 4.340 -0.000 0.000 0.271 101 R C 1.361 177.606 176.300 -0.090 0.000 1.056 101 R CA 0.088 56.139 56.100 -0.082 0.000 1.117 101 R CB 0.292 30.549 30.300 -0.072 0.000 1.085 101 R HN 1.076 nan 8.270 nan 0.000 0.530 102 G N -0.284 108.480 108.800 -0.060 0.000 2.168 102 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.263 102 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.263 102 G C -0.212 174.613 174.900 -0.125 0.000 0.977 102 G CA 0.490 45.546 45.100 -0.073 0.000 0.659 102 G HN 0.364 nan 8.290 nan 0.000 0.533 103 V N -0.001 119.823 119.914 -0.151 0.000 2.540 103 V HA 0.732 4.852 4.120 -0.000 0.000 0.302 103 V C 0.719 176.708 176.094 -0.175 0.000 1.035 103 V CA -0.440 61.680 62.300 -0.301 0.000 0.873 103 V CB 0.834 32.397 31.823 -0.433 0.000 0.992 103 V HN 0.604 nan 8.190 nan 0.000 0.428 104 Y N 1.528 121.809 120.300 -0.032 0.000 2.910 104 Y HA -0.353 4.196 4.550 -0.000 0.000 0.465 104 Y C 1.507 177.402 175.900 -0.007 0.000 1.206 104 Y CA 0.842 58.931 58.100 -0.017 0.000 2.474 104 Y CB -0.997 37.454 38.460 -0.015 0.000 1.242 104 Y HN 0.605 nan 8.280 nan 0.000 0.634 105 D N 0.876 121.404 120.400 0.214 0.000 2.351 105 D HA 0.098 4.738 4.640 -0.000 0.000 0.216 105 D C 0.518 176.873 176.300 0.091 0.000 0.968 105 D CA 1.272 55.340 54.000 0.114 0.000 0.899 105 D CB -0.460 40.395 40.800 0.091 0.000 0.907 105 D HN 0.559 nan 8.370 nan 0.000 0.514 106 A N 0.738 123.615 122.820 0.095 0.000 2.437 106 A HA 0.549 4.869 4.320 -0.000 0.000 0.303 106 A C 0.526 178.130 177.584 0.033 0.000 1.324 106 A CA -0.364 51.710 52.037 0.061 0.000 0.983 106 A CB 0.055 19.082 19.000 0.045 0.000 1.142 106 A HN 0.121 nan 8.150 nan 0.000 0.541 107 A N 2.713 125.557 122.820 0.040 0.000 2.332 107 A HA 0.643 4.963 4.320 -0.000 0.000 0.258 107 A C 1.022 178.620 177.584 0.023 0.000 1.087 107 A CA 0.215 52.267 52.037 0.025 0.000 0.802 107 A CB 0.045 19.062 19.000 0.028 0.000 1.042 107 A HN 1.396 nan 8.150 nan 0.000 0.489 108 G N -0.893 107.915 108.800 0.014 0.000 2.611 108 G HA2 0.456 4.416 3.960 -0.000 0.000 0.273 108 G HA3 0.456 4.416 3.960 -0.000 0.000 0.273 108 G C -0.130 174.795 174.900 0.041 0.000 1.305 108 G CA -0.324 44.790 45.100 0.023 0.000 1.010 108 G HN 0.862 nan 8.290 nan 0.000 0.509 109 V N 0.000 119.949 119.914 0.058 0.000 2.649 109 V HA 0.282 4.402 4.120 -0.000 0.000 0.292 109 V C 0.580 176.687 176.094 0.021 0.000 1.055 109 V CA -0.504 61.827 62.300 0.051 0.000 1.023 109 V CB 1.287 33.149 31.823 0.065 0.000 0.992 109 V HN 0.702 nan 8.190 nan 0.000 0.480 110 K N 2.440 122.847 120.400 0.012 0.000 2.143 110 K HA 0.285 4.605 4.320 -0.000 0.000 0.272 110 K C 0.103 176.698 176.600 -0.010 0.000 1.001 110 K CA -0.288 56.000 56.287 0.001 0.000 0.915 110 K CB 0.645 33.146 32.500 0.002 0.000 1.047 110 K HN 0.816 nan 8.250 nan 0.000 0.458 111 D N 0.261 120.654 120.400 -0.012 0.000 2.705 111 D HA -0.226 4.414 4.640 -0.000 0.000 0.187 111 D C -0.033 176.250 176.300 -0.029 0.000 1.015 111 D CA 1.116 55.105 54.000 -0.018 0.000 1.030 111 D CB -0.718 40.072 40.800 -0.017 0.000 1.100 111 D HN 0.715 nan 8.370 nan 0.000 0.439 112 R N 1.099 121.576 120.500 -0.038 0.000 2.623 112 R HA 0.064 4.404 4.340 -0.000 0.000 0.271 112 R C 1.149 177.420 176.300 -0.049 0.000 1.043 112 R CA 0.408 56.469 56.100 -0.065 0.000 1.083 112 R CB 0.651 30.893 30.300 -0.096 0.000 0.974 112 R HN -0.142 nan 8.270 nan 0.000 0.436 113 K N 3.087 123.453 120.400 -0.056 0.000 2.324 113 K HA 0.134 4.454 4.320 -0.000 0.000 0.222 113 K C 0.043 176.621 176.600 -0.036 0.000 1.107 113 K CA 0.662 56.926 56.287 -0.038 0.000 0.873 113 K CB -0.136 32.345 32.500 -0.032 0.000 1.270 113 K HN 0.494 nan 8.250 nan 0.000 0.456 114 K N 1.988 122.359 120.400 -0.048 0.000 2.382 114 K HA 0.089 4.409 4.320 -0.000 0.000 0.275 114 K C -0.136 176.443 176.600 -0.034 0.000 1.009 114 K CA 0.324 56.589 56.287 -0.036 0.000 0.970 114 K CB 0.516 32.993 32.500 -0.037 0.000 0.934 114 K HN 0.209 nan 8.250 nan 0.000 0.479 115 S N 1.180 116.884 115.700 0.007 0.000 3.749 115 S HA -0.156 4.314 4.470 -0.000 0.000 0.348 115 S C 0.806 175.463 174.600 0.095 0.000 1.045 115 S CA 0.679 58.914 58.200 0.058 0.000 1.051 115 S CB -1.125 62.130 63.200 0.093 0.000 0.898 115 S HN 0.691 nan 8.310 nan 0.000 0.472 116 R N 0.951 121.482 120.500 0.051 0.000 2.193 116 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 116 R C 2.501 178.844 176.300 0.072 0.000 1.110 116 R CA 1.434 57.568 56.100 0.057 0.000 0.988 116 R CB -0.265 30.049 30.300 0.023 0.000 0.871 116 R HN 0.555 nan 8.270 nan 0.000 0.458 117 S N 1.108 116.843 115.700 0.058 0.000 2.354 117 S HA -0.175 4.295 4.470 -0.000 0.000 0.219 117 S C 1.714 176.329 174.600 0.025 0.000 1.035 117 S CA 1.265 59.484 58.200 0.031 0.000 1.037 117 S CB 0.035 63.249 63.200 0.023 0.000 0.956 117 S HN 0.217 nan 8.310 nan 0.000 0.428 118 K N -0.363 120.066 120.400 0.049 0.000 2.074 118 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 118 K C 1.401 177.886 176.600 -0.192 0.000 1.048 118 K CA 1.571 57.815 56.287 -0.072 0.000 0.926 118 K CB -0.405 32.054 32.500 -0.069 0.000 0.713 118 K HN 0.565 nan 8.250 nan 0.000 0.444 119 Y N 0.441 120.711 120.300 -0.050 0.000 2.532 119 Y HA 0.219 4.769 4.550 -0.000 0.000 0.283 119 Y C 0.820 176.690 175.900 -0.049 0.000 1.181 119 Y CA -0.216 57.853 58.100 -0.052 0.000 1.256 119 Y CB 0.113 38.549 38.460 -0.040 0.000 1.112 119 Y HN 0.165 nan 8.280 nan 0.000 0.521 120 G N 1.707 110.533 108.800 0.043 0.000 2.290 120 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.270 120 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.270 120 G C -0.202 174.710 174.900 0.019 0.000 0.891 120 G CA 0.715 45.815 45.100 0.001 0.000 1.321 120 G HN 0.264 nan 8.290 nan 0.000 0.425 121 T N 1.525 116.095 114.554 0.027 0.000 2.890 121 T HA 0.381 4.731 4.350 -0.000 0.000 0.295 121 T C 0.277 174.980 174.700 0.005 0.000 0.993 121 T CA -0.737 61.373 62.100 0.017 0.000 0.979 121 T CB 1.476 70.358 68.868 0.024 0.000 0.967 121 T HN 0.607 nan 8.240 nan 0.000 0.441 122 K N 2.891 123.288 120.400 -0.004 0.000 2.447 122 K HA 0.077 4.397 4.320 -0.000 0.000 0.281 122 K C 0.474 177.071 176.600 -0.005 0.000 1.031 122 K CA -0.236 56.047 56.287 -0.008 0.000 1.019 122 K CB 0.453 32.946 32.500 -0.011 0.000 0.918 122 K HN 0.440 nan 8.250 nan 0.000 0.476 123 K N 5.821 126.218 120.400 -0.005 0.000 2.453 123 K HA 0.028 4.348 4.320 -0.000 0.000 0.280 123 K C -2.032 174.565 176.600 -0.005 0.000 1.045 123 K CA -1.192 55.093 56.287 -0.004 0.000 1.059 123 K CB 0.299 32.797 32.500 -0.004 0.000 0.901 123 K HN 0.382 nan 8.250 nan 0.000 0.475 124 P HA 0.098 nan 4.420 nan 0.000 0.282 124 P C -1.352 175.945 177.300 -0.006 0.000 1.286 124 P CA -0.336 62.761 63.100 -0.006 0.000 0.777 124 P CB 0.392 32.088 31.700 -0.007 0.000 1.184 125 K N 0.395 120.791 120.400 -0.005 0.000 2.604 125 K HA 0.166 4.486 4.320 -0.000 0.000 0.247 125 K C 0.606 177.203 176.600 -0.005 0.000 0.956 125 K CA -0.128 56.156 56.287 -0.005 0.000 0.896 125 K CB 0.549 33.046 32.500 -0.005 0.000 1.131 125 K HN 0.171 nan 8.250 nan 0.000 0.440 126 E N 2.571 122.768 120.200 -0.005 0.000 2.031 126 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 126 E C 0.538 177.136 176.600 -0.004 0.000 0.994 126 E CA 1.270 57.667 56.400 -0.005 0.000 0.800 126 E CB -0.533 29.164 29.700 -0.005 0.000 0.752 126 E HN 0.814 nan 8.360 nan 0.000 0.447 127 A N 0.000 122.818 122.820 -0.004 0.000 2.254 127 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 127 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 127 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 127 A HN 0.000 nan 8.150 nan 0.000 0.486