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 2uu9_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA 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 31.700 31.700 -0.001 0.000 0.726 6 T N -0.378 114.176 114.554 -0.001 0.000 2.906 6 T HA 0.037 4.387 4.350 0.000 0.000 0.329 6 T C 1.505 176.205 174.700 -0.001 0.000 1.091 6 T CA -0.427 61.672 62.100 -0.001 0.000 1.127 6 T CB 0.493 69.360 68.868 -0.001 0.000 1.035 6 T HN 0.281 nan 8.240 nan 0.000 0.547 7 I N 1.914 122.484 120.570 -0.001 0.000 2.208 7 I HA -0.151 4.019 4.170 0.000 0.000 0.245 7 I C 2.559 178.676 176.117 -0.001 0.000 1.097 7 I CA 1.760 63.060 61.300 -0.001 0.000 1.363 7 I CB -1.621 36.379 38.000 -0.001 0.000 1.051 7 I HN 0.837 nan 8.210 nan 0.000 0.413 8 N N 0.910 119.609 118.700 -0.001 0.000 2.061 8 N HA -0.254 4.486 4.740 0.000 0.000 0.193 8 N C 1.868 177.378 175.510 -0.000 0.000 1.030 8 N CA 1.679 54.729 53.050 -0.000 0.000 0.856 8 N CB -0.036 38.451 38.487 -0.000 0.000 1.023 8 N HN 0.362 nan 8.380 nan 0.000 0.424 9 Q N -0.239 119.560 119.800 -0.000 0.000 2.096 9 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 9 Q C 2.197 178.196 176.000 -0.000 0.000 0.982 9 Q CA 1.249 57.052 55.803 -0.000 0.000 0.850 9 Q CB -0.208 28.530 28.738 -0.000 0.000 0.901 9 Q HN 0.457 nan 8.270 nan 0.000 0.422 10 L N -0.076 121.146 121.223 -0.001 0.000 2.042 10 L HA -0.217 4.123 4.340 0.000 0.000 0.210 10 L C 2.340 179.210 176.870 -0.001 0.000 1.076 10 L CA 0.829 55.668 54.840 -0.001 0.000 0.749 10 L CB -0.396 41.663 42.059 -0.001 0.000 0.893 10 L HN 0.126 nan 8.230 nan 0.000 0.432 11 V N -0.339 119.575 119.914 -0.001 0.000 2.261 11 V HA -0.294 3.826 4.120 0.000 0.000 0.246 11 V C 2.605 178.699 176.094 -0.000 0.000 1.047 11 V CA 1.765 64.064 62.300 -0.000 0.000 1.015 11 V CB -0.626 31.197 31.823 -0.000 0.000 0.642 11 V HN 0.421 nan 8.190 nan 0.000 0.446 12 R N 0.363 120.863 120.500 -0.000 0.000 2.082 12 R HA -0.168 4.172 4.340 0.000 0.000 0.234 12 R C 2.263 178.563 176.300 -0.000 0.000 1.136 12 R CA 1.753 57.853 56.100 -0.000 0.000 0.935 12 R CB -0.326 29.974 30.300 -0.000 0.000 0.842 12 R HN 0.508 nan 8.270 nan 0.000 0.430 13 K N -0.669 119.731 120.400 -0.000 0.000 2.335 13 K HA 0.154 4.474 4.320 0.000 0.000 0.195 13 K C 0.768 177.367 176.600 -0.000 0.000 1.058 13 K CA 0.497 56.784 56.287 -0.000 0.000 0.988 13 K CB 0.765 33.265 32.500 -0.000 0.000 0.880 13 K HN 0.306 nan 8.250 nan 0.000 0.513 14 G N 2.859 111.659 108.800 -0.000 0.000 2.955 14 G HA2 -0.250 3.710 3.960 0.000 0.000 0.604 14 G HA3 -0.250 3.710 3.960 0.000 0.000 0.604 14 G C -0.631 174.269 174.900 -0.001 0.000 1.572 14 G CA -0.639 44.461 45.100 -0.001 0.000 1.016 14 G HN 0.087 nan 8.290 nan 0.000 0.569 15 R N 0.489 120.989 120.500 -0.001 0.000 2.784 15 R HA 0.249 4.589 4.340 0.000 0.000 0.266 15 R C 0.704 177.004 176.300 -0.001 0.000 1.044 15 R CA -0.121 55.978 56.100 -0.001 0.000 1.151 15 R CB 0.362 30.661 30.300 -0.002 0.000 1.037 15 R HN 0.730 nan 8.270 nan 0.000 0.478 16 E N 2.293 122.492 120.200 -0.001 0.000 2.102 16 E HA 0.093 4.443 4.350 0.000 0.000 0.263 16 E C -0.801 175.798 176.600 -0.001 0.000 0.894 16 E CA -0.429 55.971 56.400 -0.001 0.000 0.746 16 E CB 0.650 30.350 29.700 -0.001 0.000 1.129 16 E HN 0.211 nan 8.360 nan 0.000 0.416 17 K N 2.771 123.170 120.400 -0.001 0.000 2.395 17 K HA 0.111 4.431 4.320 0.000 0.000 0.283 17 K C -0.238 176.361 176.600 -0.002 0.000 1.068 17 K CA -0.065 56.221 56.287 -0.002 0.000 1.039 17 K CB 0.717 33.216 32.500 -0.002 0.000 0.924 17 K HN 0.241 nan 8.250 nan 0.000 0.468 18 V N 4.433 124.346 119.914 -0.002 0.000 2.617 18 V HA 0.320 4.440 4.120 0.000 0.000 0.298 18 V C 0.559 176.652 176.094 -0.003 0.000 1.048 18 V CA -0.797 61.501 62.300 -0.002 0.000 0.964 18 V CB 1.349 33.171 31.823 -0.002 0.000 1.004 18 V HN 0.709 nan 8.190 nan 0.000 0.466 19 R N 2.501 123.000 120.500 -0.002 0.000 2.758 19 R HA 0.621 4.961 4.340 0.000 0.000 0.265 19 R C -0.964 175.334 176.300 -0.004 0.000 1.016 19 R CA -1.112 54.987 56.100 -0.003 0.000 1.040 19 R CB 1.384 31.683 30.300 -0.001 0.000 1.152 19 R HN 0.478 nan 8.270 nan 0.000 0.503 20 K N 1.615 122.012 120.400 -0.006 0.000 2.118 20 K HA 0.349 4.669 4.320 0.000 0.000 0.254 20 K C -0.436 176.161 176.600 -0.005 0.000 0.961 20 K CA -0.875 55.408 56.287 -0.007 0.000 0.876 20 K CB 1.613 34.106 32.500 -0.012 0.000 1.077 20 K HN 0.295 nan 8.250 nan 0.000 0.440 21 K N 0.407 120.804 120.400 -0.005 0.000 2.130 21 K HA 0.173 4.493 4.320 0.000 0.000 0.268 21 K C -0.083 176.513 176.600 -0.007 0.000 0.983 21 K CA -0.156 56.131 56.287 -0.000 0.000 0.893 21 K CB 1.388 33.891 32.500 0.005 0.000 1.066 21 K HN 0.509 nan 8.250 nan 0.000 0.450 22 S N 1.833 117.531 115.700 -0.004 0.000 2.549 22 S HA 0.038 4.508 4.470 0.000 0.000 0.283 22 S C 0.359 174.946 174.600 -0.022 0.000 1.320 22 S CA -0.028 58.163 58.200 -0.014 0.000 1.058 22 S CB 0.362 63.556 63.200 -0.010 0.000 0.882 22 S HN 0.542 nan 8.310 nan 0.000 0.498 23 K N 2.768 123.141 120.400 -0.046 0.000 2.444 23 K HA 0.179 4.499 4.320 0.000 0.000 0.193 23 K C -0.571 175.956 176.600 -0.121 0.000 1.024 23 K CA 0.169 56.410 56.287 -0.077 0.000 1.077 23 K CB 0.431 32.877 32.500 -0.090 0.000 0.833 23 K HN 0.404 nan 8.250 nan 0.000 0.517 24 V N 2.113 121.989 119.914 -0.063 0.000 2.564 24 V HA 0.148 4.268 4.120 0.000 0.000 0.259 24 V C -2.740 173.408 176.094 0.091 0.000 0.936 24 V CA -1.270 61.023 62.300 -0.012 0.000 0.867 24 V CB 1.201 33.018 31.823 -0.010 0.000 1.076 24 V HN -0.057 nan 8.190 nan 0.000 0.476 25 P HA 0.244 nan 4.420 nan 0.000 0.249 25 P C 0.417 177.528 177.300 -0.315 0.000 1.737 25 P CA 0.371 63.411 63.100 -0.101 0.000 1.128 25 P CB 0.344 31.997 31.700 -0.077 0.000 1.942 26 A N 2.824 125.552 122.820 -0.152 0.000 3.282 26 A HA 0.252 4.572 4.320 0.000 0.000 0.287 26 A C 1.046 178.517 177.584 -0.189 0.000 1.366 26 A CA -0.281 51.641 52.037 -0.192 0.000 1.069 26 A CB -1.046 17.931 19.000 -0.038 0.000 1.109 26 A HN 0.398 nan 8.150 nan 0.000 0.638 27 L N 0.039 121.073 121.223 -0.314 0.000 4.244 27 L HA -0.406 3.934 4.340 0.000 0.000 0.053 27 L C 1.827 178.655 176.870 -0.069 0.000 3.539 27 L CA 2.780 57.516 54.840 -0.173 0.000 1.401 27 L CB -0.662 41.348 42.059 -0.083 0.000 3.057 27 L HN 0.594 nan 8.230 nan 0.000 0.787 28 K N 0.957 121.337 120.400 -0.034 0.000 2.703 28 K HA -0.014 4.306 4.320 0.000 0.000 0.198 28 K C 0.931 177.515 176.600 -0.027 0.000 1.017 28 K CA 0.819 57.097 56.287 -0.016 0.000 0.961 28 K CB -1.380 31.119 32.500 -0.002 0.000 0.793 28 K HN 0.917 nan 8.250 nan 0.000 0.489 29 G N 0.292 109.065 108.800 -0.044 0.000 2.421 29 G HA2 -0.323 3.637 3.960 0.000 0.000 0.300 29 G HA3 -0.323 3.637 3.960 0.000 0.000 0.300 29 G C 0.155 175.024 174.900 -0.052 0.000 0.974 29 G CA 0.436 45.508 45.100 -0.047 0.000 1.062 29 G HN 0.607 nan 8.290 nan 0.000 0.514 30 A N 0.439 123.231 122.820 -0.047 0.000 2.296 30 A HA 0.773 5.093 4.320 0.000 0.000 0.264 30 A C 0.238 177.754 177.584 -0.113 0.000 1.097 30 A CA -0.436 51.574 52.037 -0.045 0.000 0.811 30 A CB 0.596 19.595 19.000 -0.001 0.000 1.072 30 A HN 0.241 nan 8.150 nan 0.000 0.495 31 P HA 0.114 nan 4.420 nan 0.000 0.231 31 P C -0.530 176.264 177.300 -0.844 0.000 1.168 31 P CA 0.995 63.794 63.100 -0.503 0.000 0.779 31 P CB 0.024 31.404 31.700 -0.534 0.000 0.844 32 F N -1.448 118.508 119.950 0.010 0.000 2.654 32 F HA 0.615 5.142 4.527 0.000 0.000 0.308 32 F C 0.104 175.911 175.800 0.012 0.000 1.108 32 F CA -1.044 56.964 58.000 0.014 0.000 0.957 32 F CB 1.445 40.449 39.000 0.006 0.000 1.309 32 F HN -0.436 nan 8.300 nan 0.000 0.446 33 R N 1.276 121.905 120.500 0.215 0.000 2.604 33 R HA 0.465 4.805 4.340 0.000 0.000 0.281 33 R C -1.174 175.197 176.300 0.119 0.000 1.020 33 R CA -0.872 55.296 56.100 0.114 0.000 0.899 33 R CB 1.958 32.266 30.300 0.012 0.000 1.205 33 R HN 0.766 nan 8.270 nan 0.000 0.450 34 R N 1.383 121.959 120.500 0.126 0.000 2.490 34 R HA 0.725 5.065 4.340 0.000 0.000 0.278 34 R C -0.472 175.862 176.300 0.056 0.000 1.069 34 R CA 0.064 56.248 56.100 0.140 0.000 1.080 34 R CB 0.945 31.323 30.300 0.131 0.000 1.030 34 R HN 0.792 nan 8.270 nan 0.000 0.491 35 G N 0.864 109.693 108.800 0.048 0.000 2.663 35 G HA2 0.466 4.426 3.960 0.000 0.000 0.299 35 G HA3 0.466 4.426 3.960 0.000 0.000 0.299 35 G C -1.785 173.123 174.900 0.013 0.000 1.372 35 G CA -0.580 44.531 45.100 0.018 0.000 0.781 35 G HN 0.471 nan 8.290 nan 0.000 0.491 36 V N -0.483 119.441 119.914 0.017 0.000 2.588 36 V HA 0.388 4.508 4.120 0.000 0.000 0.304 36 V C 0.155 176.268 176.094 0.032 0.000 1.042 36 V CA -0.927 61.391 62.300 0.029 0.000 0.877 36 V CB 1.220 33.068 31.823 0.042 0.000 0.996 36 V HN 0.966 nan 8.190 nan 0.000 0.425 37 C N 3.171 122.489 119.300 0.030 0.000 2.653 37 C HA 0.286 4.746 4.460 0.000 0.000 0.421 37 C C 1.896 176.876 174.990 -0.017 0.000 1.334 37 C CA 0.182 59.203 59.018 0.005 0.000 1.885 37 C CB 0.021 27.760 27.740 -0.001 0.000 2.645 37 C HN 1.055 nan 8.230 nan 0.000 0.601 38 T N 1.114 115.655 114.554 -0.021 0.000 3.038 38 T HA 0.182 4.532 4.350 0.000 0.000 0.244 38 T C 0.258 174.926 174.700 -0.054 0.000 1.016 38 T CA 0.606 62.687 62.100 -0.032 0.000 1.098 38 T CB 0.252 69.118 68.868 -0.004 0.000 0.954 38 T HN 0.558 nan 8.240 nan 0.000 0.469 39 V N 0.771 120.666 119.914 -0.033 0.000 3.120 39 V HA 0.485 4.605 4.120 0.000 0.000 0.303 39 V C -1.097 174.992 176.094 -0.007 0.000 1.238 39 V CA -0.900 61.384 62.300 -0.026 0.000 1.008 39 V CB 2.632 34.449 31.823 -0.009 0.000 1.064 39 V HN -0.087 nan 8.190 nan 0.000 0.434 40 V N 3.081 122.997 119.914 0.004 0.000 2.361 40 V HA 0.352 4.472 4.120 0.000 0.000 0.252 40 V C 0.547 176.668 176.094 0.044 0.000 0.986 40 V CA -0.238 62.087 62.300 0.041 0.000 1.033 40 V CB 0.581 32.456 31.823 0.086 0.000 1.282 40 V HN 0.830 nan 8.190 nan 0.000 0.514 41 R N 0.738 121.256 120.500 0.031 0.000 2.828 41 R HA 0.446 4.786 4.340 0.000 0.000 0.270 41 R C 0.110 176.434 176.300 0.040 0.000 1.244 41 R CA 0.181 56.298 56.100 0.029 0.000 1.143 41 R CB 0.873 31.189 30.300 0.026 0.000 1.128 41 R HN 0.482 nan 8.270 nan 0.000 0.587 42 T N 0.168 114.744 114.554 0.036 0.000 2.952 42 T HA 0.506 4.856 4.350 0.000 0.000 0.305 42 T C -1.580 173.147 174.700 0.045 0.000 1.064 42 T CA -0.664 61.462 62.100 0.043 0.000 1.008 42 T CB 1.268 70.156 68.868 0.033 0.000 1.078 42 T HN 0.211 nan 8.240 nan 0.000 0.459 43 V N 3.771 123.721 119.914 0.060 0.000 2.823 43 V HA 0.694 4.814 4.120 0.000 0.000 0.312 43 V C 0.524 176.651 176.094 0.055 0.000 1.072 43 V CA -0.993 61.340 62.300 0.056 0.000 0.937 43 V CB 2.238 34.100 31.823 0.065 0.000 1.013 43 V HN 1.078 nan 8.190 nan 0.000 0.430 44 T N 1.899 116.477 114.554 0.040 0.000 2.882 44 T HA 0.605 4.955 4.350 0.000 0.000 0.287 44 T C -2.353 172.365 174.700 0.030 0.000 0.992 44 T CA -1.595 60.526 62.100 0.034 0.000 1.076 44 T CB 1.447 70.330 68.868 0.025 0.000 0.961 44 T HN 0.446 nan 8.240 nan 0.000 0.490 45 P HA 0.256 nan 4.420 nan 0.000 0.275 45 P C -0.681 176.625 177.300 0.010 0.000 1.270 45 P CA -0.712 62.397 63.100 0.015 0.000 0.791 45 P CB 0.360 32.068 31.700 0.014 0.000 1.089 46 K N -0.259 120.142 120.400 0.003 0.000 2.182 46 K HA 0.400 4.720 4.320 0.000 0.000 0.262 46 K C 0.520 177.121 176.600 0.001 0.000 0.957 46 K CA -0.916 55.372 56.287 0.002 0.000 0.842 46 K CB 1.491 33.990 32.500 -0.001 0.000 1.099 46 K HN 0.072 nan 8.250 nan 0.000 0.438 47 K N 2.073 122.475 120.400 0.003 0.000 2.363 47 K HA -0.285 4.035 4.320 0.000 0.000 0.156 47 K C -1.192 175.410 176.600 0.002 0.000 0.818 47 K CA 2.821 59.110 56.287 0.002 0.000 0.554 47 K CB -2.028 30.473 32.500 0.001 0.000 0.683 47 K HN 0.853 nan 8.250 nan 0.000 0.838 48 P HA -0.240 nan 4.420 nan 0.000 0.224 48 P C -0.337 176.965 177.300 0.003 0.000 1.154 48 P CA 1.960 65.061 63.100 0.001 0.000 0.868 48 P CB -0.256 31.444 31.700 -0.001 0.000 0.782 49 N N -1.262 117.440 118.700 0.003 0.000 2.483 49 N HA 0.403 5.143 4.740 0.000 0.000 0.285 49 N C -0.760 174.755 175.510 0.009 0.000 1.210 49 N CA -0.576 52.478 53.050 0.006 0.000 0.931 49 N CB 1.366 39.856 38.487 0.004 0.000 1.220 49 N HN -0.104 nan 8.380 nan 0.000 0.542 50 S N 0.105 115.813 115.700 0.013 0.000 2.543 50 S HA 0.796 5.266 4.470 0.000 0.000 0.271 50 S C -1.735 172.878 174.600 0.021 0.000 1.148 50 S CA -0.211 57.999 58.200 0.016 0.000 0.914 50 S CB 1.153 64.361 63.200 0.013 0.000 1.096 50 S HN 0.867 nan 8.310 nan 0.000 0.471 51 A N 3.041 125.877 122.820 0.026 0.000 2.440 51 A HA 0.404 4.724 4.320 0.000 0.000 0.298 51 A C -2.307 175.301 177.584 0.041 0.000 0.955 51 A CA -0.815 51.242 52.037 0.033 0.000 0.581 51 A CB 0.005 19.029 19.000 0.040 0.000 1.424 51 A HN 0.892 nan 8.150 nan 0.000 0.484 52 L N 1.276 122.526 121.223 0.046 0.000 2.321 52 L HA 0.447 4.787 4.340 0.000 0.000 0.272 52 L C 0.470 177.384 176.870 0.074 0.000 1.050 52 L CA -0.428 54.442 54.840 0.050 0.000 0.893 52 L CB 0.796 42.876 42.059 0.035 0.000 1.272 52 L HN 0.689 nan 8.230 nan 0.000 0.435 53 R N 1.593 122.156 120.500 0.104 0.000 2.539 53 R HA 0.230 4.570 4.340 0.000 0.000 0.275 53 R C -0.365 176.009 176.300 0.123 0.000 1.077 53 R CA -0.330 55.876 56.100 0.176 0.000 1.097 53 R CB 0.723 31.179 30.300 0.261 0.000 1.018 53 R HN 0.197 nan 8.270 nan 0.000 0.483 54 K N 1.454 121.880 120.400 0.043 0.000 2.201 54 K HA 0.382 4.702 4.320 0.000 0.000 0.278 54 K C -0.813 175.697 176.600 -0.150 0.000 1.027 54 K CA -0.232 56.015 56.287 -0.067 0.000 0.909 54 K CB 1.443 33.873 32.500 -0.116 0.000 1.062 54 K HN 0.215 nan 8.250 nan 0.000 0.465 55 V N 0.356 120.243 119.914 -0.046 0.000 3.167 55 V HA 0.898 5.018 4.120 0.000 0.000 0.310 55 V C -1.269 174.811 176.094 -0.025 0.000 1.207 55 V CA -1.190 61.096 62.300 -0.022 0.000 1.059 55 V CB 2.271 34.129 31.823 0.060 0.000 1.079 55 V HN 0.737 nan 8.190 nan 0.000 0.446 56 A N 1.333 124.148 122.820 -0.009 0.000 2.491 56 A HA 0.726 5.046 4.320 0.000 0.000 0.293 56 A C -1.182 176.410 177.584 0.014 0.000 1.047 56 A CA -0.690 51.343 52.037 -0.005 0.000 0.735 56 A CB 1.550 20.530 19.000 -0.035 0.000 1.281 56 A HN 0.691 nan 8.150 nan 0.000 0.398 57 K N 1.848 122.257 120.400 0.015 0.000 2.338 57 K HA 0.482 4.802 4.320 0.000 0.000 0.290 57 K C -0.766 175.842 176.600 0.013 0.000 1.069 57 K CA 0.253 56.552 56.287 0.021 0.000 0.941 57 K CB 0.327 32.837 32.500 0.017 0.000 1.023 57 K HN 0.454 nan 8.250 nan 0.000 0.477 58 V N 5.411 125.333 119.914 0.014 0.000 2.547 58 V HA 0.445 4.565 4.120 0.000 0.000 0.299 58 V C 0.145 176.245 176.094 0.010 0.000 1.040 58 V CA -0.894 61.410 62.300 0.007 0.000 0.913 58 V CB 1.683 33.503 31.823 -0.005 0.000 0.992 58 V HN 0.651 nan 8.190 nan 0.000 0.449 59 R N 3.666 124.175 120.500 0.016 0.000 2.239 59 R HA 0.452 4.792 4.340 0.000 0.000 0.332 59 R C -1.168 175.144 176.300 0.021 0.000 0.988 59 R CA -0.734 55.380 56.100 0.023 0.000 0.859 59 R CB 0.791 31.106 30.300 0.025 0.000 1.148 59 R HN 0.430 nan 8.270 nan 0.000 0.482 60 L N 2.316 123.556 121.223 0.028 0.000 2.418 60 L HA 0.123 4.463 4.340 0.000 0.000 0.265 60 L C 2.069 178.962 176.870 0.038 0.000 1.143 60 L CA 0.476 55.330 54.840 0.024 0.000 0.809 60 L CB 1.151 43.213 42.059 0.005 0.000 1.124 60 L HN 0.688 nan 8.230 nan 0.000 0.456 61 T N -2.741 111.829 114.554 0.028 0.000 2.929 61 T HA -0.137 4.213 4.350 0.000 0.000 0.271 61 T C 1.545 176.273 174.700 0.047 0.000 1.085 61 T CA 1.134 63.251 62.100 0.028 0.000 1.125 61 T CB -0.266 68.615 68.868 0.022 0.000 0.874 61 T HN 0.625 nan 8.240 nan 0.000 0.494 62 S N 0.652 116.387 115.700 0.059 0.000 2.603 62 S HA 0.336 4.806 4.470 0.000 0.000 0.229 62 S C 1.999 176.721 174.600 0.204 0.000 0.972 62 S CA 0.516 58.775 58.200 0.097 0.000 0.935 62 S CB -1.023 62.192 63.200 0.025 0.000 0.769 62 S HN 1.293 nan 8.310 nan 0.000 0.536 63 G N -0.566 108.322 108.800 0.147 0.000 2.199 63 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 63 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 63 G C -0.120 174.846 174.900 0.110 0.000 0.982 63 G CA 0.321 45.486 45.100 0.108 0.000 0.632 63 G HN 0.551 nan 8.290 nan 0.000 0.529 64 Y N 0.654 120.942 120.300 -0.020 0.000 2.335 64 Y HA 0.600 5.150 4.550 0.000 0.000 0.323 64 Y C 0.688 176.568 175.900 -0.035 0.000 1.224 64 Y CA -0.711 57.374 58.100 -0.025 0.000 1.241 64 Y CB 1.273 39.709 38.460 -0.040 0.000 1.235 64 Y HN 0.201 nan 8.280 nan 0.000 0.492 65 E N 2.713 122.981 120.200 0.114 0.000 2.267 65 E HA 0.555 4.905 4.350 0.000 0.000 0.248 65 E C -1.823 174.821 176.600 0.073 0.000 0.899 65 E CA -0.637 55.800 56.400 0.061 0.000 0.764 65 E CB 0.770 30.487 29.700 0.030 0.000 1.227 65 E HN 0.499 nan 8.360 nan 0.000 0.421 66 V N 1.040 120.981 119.914 0.046 0.000 3.001 66 V HA 0.682 4.802 4.120 0.000 0.000 0.314 66 V C 0.086 176.216 176.094 0.060 0.000 1.099 66 V CA -0.597 61.742 62.300 0.065 0.000 0.989 66 V CB 1.448 33.280 31.823 0.015 0.000 1.040 66 V HN 0.631 nan 8.190 nan 0.000 0.434 67 T N 1.064 115.686 114.554 0.114 0.000 2.897 67 T HA 0.800 5.150 4.350 0.000 0.000 0.294 67 T C -0.076 174.718 174.700 0.157 0.000 1.004 67 T CA 0.268 62.432 62.100 0.106 0.000 1.106 67 T CB 1.031 69.960 68.868 0.102 0.000 0.949 67 T HN 2.140 nan 8.240 nan 0.000 0.520 68 A N 2.915 125.803 122.820 0.113 0.000 2.449 68 A HA 0.609 4.929 4.320 0.000 0.000 0.302 68 A C -1.204 176.427 177.584 0.079 0.000 1.048 68 A CA -0.931 51.190 52.037 0.140 0.000 0.708 68 A CB 1.071 20.136 19.000 0.108 0.000 1.274 68 A HN 0.912 nan 8.150 nan 0.000 0.410 69 Y N 1.372 121.609 120.300 -0.106 0.000 2.336 69 Y HA 0.528 5.078 4.550 0.000 0.000 0.331 69 Y C -0.006 175.774 175.900 -0.200 0.000 1.211 69 Y CA -0.211 57.750 58.100 -0.231 0.000 1.346 69 Y CB 0.654 38.790 38.460 -0.541 0.000 1.271 69 Y HN 0.481 nan 8.280 nan 0.000 0.538 70 I N 8.606 128.608 120.570 -0.947 0.000 2.503 70 I HA 0.244 4.414 4.170 0.000 0.000 0.277 70 I C -2.191 173.500 176.117 -0.709 0.000 1.078 70 I CA -1.998 58.914 61.300 -0.646 0.000 1.184 70 I CB 0.524 38.162 38.000 -0.604 0.000 1.353 70 I HN 0.453 nan 8.210 nan 0.000 0.490 71 P HA 0.231 nan 4.420 nan 0.000 0.271 71 P C 0.287 177.683 177.300 0.160 0.000 1.233 71 P CA 0.543 63.745 63.100 0.170 0.000 0.789 71 P CB 0.932 32.947 31.700 0.526 0.000 0.951 72 G N 0.674 109.582 108.800 0.180 0.000 2.690 72 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 72 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 72 G C 0.389 175.261 174.900 -0.046 0.000 1.277 72 G CA -0.039 45.030 45.100 -0.051 0.000 0.799 72 G HN 0.478 nan 8.290 nan 0.000 0.613 73 E N 0.230 120.376 120.200 -0.089 0.000 2.033 73 E HA 0.136 4.486 4.350 0.000 0.000 0.189 73 E C 2.369 178.968 176.600 -0.001 0.000 0.979 73 E CA 1.053 57.430 56.400 -0.039 0.000 0.802 73 E CB -0.272 29.394 29.700 -0.057 0.000 0.763 73 E HN 0.920 nan 8.360 nan 0.000 0.449 74 G N -0.505 108.295 108.800 -0.001 0.000 2.335 74 G HA2 -0.059 3.901 3.960 0.000 0.000 0.285 74 G HA3 -0.059 3.901 3.960 0.000 0.000 0.285 74 G C -0.516 174.458 174.900 0.123 0.000 1.448 74 G CA 0.573 45.695 45.100 0.036 0.000 1.070 74 G HN 0.580 nan 8.290 nan 0.000 0.564 75 H N -1.008 118.048 119.070 -0.024 0.000 5.600 75 H HA -0.059 4.497 4.556 0.000 0.000 0.796 75 H C -1.310 174.007 175.328 -0.019 0.000 1.966 75 H CA -0.247 55.785 56.048 -0.027 0.000 1.500 75 H CB -0.458 29.276 29.762 -0.047 0.000 4.284 75 H HN 0.658 nan 8.280 nan 0.000 0.615 76 N N 6.749 125.669 118.700 0.366 0.000 2.757 76 N HA 0.218 4.958 4.740 0.000 0.000 0.296 76 N C -1.314 174.330 175.510 0.223 0.000 1.874 76 N CA -0.488 52.670 53.050 0.180 0.000 0.885 76 N CB 0.627 39.165 38.487 0.086 0.000 1.242 76 N HN 0.341 nan 8.380 nan 0.000 0.488 77 L N 0.593 122.050 121.223 0.390 0.000 2.341 77 L HA 0.481 4.821 4.340 0.000 0.000 0.278 77 L C 0.009 176.983 176.870 0.173 0.000 1.005 77 L CA -0.532 54.464 54.840 0.261 0.000 0.818 77 L CB 2.016 44.196 42.059 0.201 0.000 1.259 77 L HN 0.161 nan 8.230 nan 0.000 0.418 78 Q N 0.606 120.451 119.800 0.076 0.000 2.633 78 Q HA 0.227 4.567 4.340 0.000 0.000 0.292 78 Q C 0.274 176.251 176.000 -0.038 0.000 1.089 78 Q CA -0.832 54.980 55.803 0.015 0.000 0.811 78 Q CB 1.935 30.679 28.738 0.010 0.000 1.472 78 Q HN 0.489 nan 8.270 nan 0.000 0.464 79 E N -0.008 120.110 120.200 -0.136 0.000 2.448 79 E HA -0.232 4.118 4.350 0.000 0.000 0.203 79 E C 0.091 176.377 176.600 -0.523 0.000 1.046 79 E CA 1.070 57.270 56.400 -0.332 0.000 0.871 79 E CB 0.219 29.642 29.700 -0.462 0.000 0.790 79 E HN 0.418 nan 8.360 nan 0.000 0.545 80 H N -1.587 117.492 119.070 0.015 0.000 3.007 80 H HA 0.198 4.754 4.556 0.000 0.000 0.251 80 H C -0.248 175.083 175.328 0.006 0.000 1.188 80 H CA -0.196 55.855 56.048 0.006 0.000 1.017 80 H CB 0.564 30.326 29.762 0.000 0.000 1.805 80 H HN -0.113 nan 8.280 nan 0.000 0.659 81 S N 1.664 117.420 115.700 0.093 0.000 2.537 81 S HA 0.142 4.612 4.470 0.000 0.000 0.286 81 S C 0.838 175.475 174.600 0.061 0.000 1.299 81 S CA -0.281 57.964 58.200 0.075 0.000 1.067 81 S CB 1.410 64.650 63.200 0.068 0.000 0.864 81 S HN 0.016 nan 8.310 nan 0.000 0.494 82 V N 4.240 124.180 119.914 0.044 0.000 2.649 82 V HA 0.606 4.726 4.120 0.000 0.000 0.292 82 V C 0.363 176.525 176.094 0.114 0.000 1.055 82 V CA -0.267 62.031 62.300 -0.004 0.000 1.023 82 V CB 1.249 32.977 31.823 -0.158 0.000 0.992 82 V HN 0.656 nan 8.190 nan 0.000 0.480 83 V N 4.790 124.807 119.914 0.172 0.000 3.242 83 V HA 0.584 4.704 4.120 0.000 0.000 0.298 83 V C -1.704 174.607 176.094 0.362 0.000 1.352 83 V CA -0.724 61.765 62.300 0.314 0.000 1.052 83 V CB 2.481 34.380 31.823 0.127 0.000 1.101 83 V HN 0.754 nan 8.190 nan 0.000 0.446 84 L N 4.297 125.658 121.223 0.229 0.000 2.296 84 L HA 0.647 4.987 4.340 0.000 0.000 0.286 84 L C -0.391 176.536 176.870 0.095 0.000 1.023 84 L CA 0.184 55.101 54.840 0.128 0.000 0.812 84 L CB 1.244 43.217 42.059 -0.144 0.000 1.223 84 L HN 0.576 nan 8.230 nan 0.000 0.421 85 I N 5.116 125.766 120.570 0.133 0.000 2.472 85 I HA 0.320 4.490 4.170 0.000 0.000 0.290 85 I C 1.012 177.305 176.117 0.293 0.000 1.016 85 I CA -0.199 61.192 61.300 0.151 0.000 1.348 85 I CB 1.256 39.276 38.000 0.033 0.000 1.417 85 I HN 0.760 nan 8.210 nan 0.000 0.521 86 R N 3.971 124.672 120.500 0.336 0.000 2.419 86 R HA 0.389 4.729 4.340 0.000 0.000 0.235 86 R C 0.444 176.873 176.300 0.215 0.000 0.899 86 R CA 0.272 56.616 56.100 0.406 0.000 1.048 86 R CB 0.587 31.173 30.300 0.477 0.000 1.182 86 R HN 0.779 nan 8.270 nan 0.000 0.544 87 G N -0.280 108.709 108.800 0.315 0.000 2.850 87 G HA2 0.283 4.243 3.960 0.000 0.000 0.686 87 G HA3 0.283 4.243 3.960 0.000 0.000 0.686 87 G C 0.024 174.971 174.900 0.078 0.000 1.164 87 G CA -0.382 44.853 45.100 0.225 0.000 0.826 87 G HN 1.026 nan 8.290 nan 0.000 0.586 88 G N 1.056 109.860 108.800 0.006 0.000 2.693 88 G HA2 0.595 4.555 3.960 0.000 0.000 0.290 88 G HA3 0.595 4.555 3.960 0.000 0.000 0.290 88 G C -0.241 174.720 174.900 0.100 0.000 1.378 88 G CA 0.388 45.471 45.100 -0.030 0.000 1.120 88 G HN 2.161 nan 8.290 nan 0.000 0.609 89 R N 0.273 120.769 120.500 -0.007 0.000 2.580 89 R HA 0.781 5.121 4.340 0.000 0.000 0.267 89 R C -0.256 176.082 176.300 0.064 0.000 1.125 89 R CA -0.765 55.342 56.100 0.011 0.000 1.188 89 R CB 0.589 30.841 30.300 -0.079 0.000 1.155 89 R HN 0.512 nan 8.270 nan 0.000 0.586 90 V N 1.955 121.855 119.914 -0.023 0.000 2.370 90 V HA 0.186 4.306 4.120 0.000 0.000 0.283 90 V C 1.079 177.122 176.094 -0.085 0.000 1.023 90 V CA -0.695 61.534 62.300 -0.118 0.000 0.857 90 V CB 1.405 33.060 31.823 -0.281 0.000 0.985 90 V HN 0.818 nan 8.190 nan 0.000 0.443 91 K N 2.474 122.830 120.400 -0.074 0.000 2.148 91 K HA -0.119 4.201 4.320 0.000 0.000 0.204 91 K C 0.999 177.570 176.600 -0.048 0.000 1.050 91 K CA 1.509 57.764 56.287 -0.053 0.000 0.942 91 K CB 0.141 32.615 32.500 -0.043 0.000 0.724 91 K HN 0.683 nan 8.250 nan 0.000 0.446 92 D N -0.163 120.201 120.400 -0.061 0.000 2.349 92 D HA 0.083 4.723 4.640 0.000 0.000 0.215 92 D C -0.134 176.147 176.300 -0.032 0.000 1.016 92 D CA 0.299 54.273 54.000 -0.043 0.000 0.870 92 D CB 0.351 41.126 40.800 -0.043 0.000 0.917 92 D HN 0.109 nan 8.370 nan 0.000 0.524 93 L N 1.441 122.639 121.223 -0.042 0.000 2.366 93 L HA 0.398 4.738 4.340 0.000 0.000 0.266 93 L C -2.452 174.414 176.870 -0.008 0.000 1.010 93 L CA -1.876 52.955 54.840 -0.015 0.000 0.879 93 L CB 1.806 43.861 42.059 -0.006 0.000 1.228 93 L HN -0.365 nan 8.230 nan 0.000 0.439 94 P HA 0.121 nan 4.420 nan 0.000 0.268 94 P C 0.922 178.232 177.300 0.017 0.000 1.205 94 P CA 0.556 63.657 63.100 0.002 0.000 0.771 94 P CB 0.923 32.626 31.700 0.005 0.000 0.858 95 G N 1.007 109.817 108.800 0.018 0.000 2.157 95 G HA2 -0.182 3.778 3.960 0.000 0.000 0.248 95 G HA3 -0.182 3.778 3.960 0.000 0.000 0.248 95 G C -0.147 174.791 174.900 0.062 0.000 0.979 95 G CA -0.070 45.055 45.100 0.042 0.000 0.650 95 G HN 0.503 nan 8.290 nan 0.000 0.529 96 V N 0.152 120.089 119.914 0.038 0.000 2.284 96 V HA 0.543 4.663 4.120 0.000 0.000 0.274 96 V C 0.843 176.936 176.094 -0.002 0.000 1.023 96 V CA -0.509 61.830 62.300 0.064 0.000 0.808 96 V CB 1.059 32.916 31.823 0.057 0.000 1.035 96 V HN 0.326 nan 8.190 nan 0.000 0.445 97 R N 2.218 122.674 120.500 -0.073 0.000 2.472 97 R HA 0.374 4.714 4.340 0.000 0.000 0.279 97 R C -0.858 175.116 176.300 -0.543 0.000 0.953 97 R CA 0.108 55.989 56.100 -0.365 0.000 1.088 97 R CB 0.535 30.483 30.300 -0.586 0.000 1.197 97 R HN 0.657 nan 8.270 nan 0.000 0.536 98 Y N -1.457 118.907 120.300 0.107 0.000 2.492 98 Y HA 0.419 4.969 4.550 0.000 0.000 0.346 98 Y C -0.117 175.904 175.900 0.201 0.000 0.997 98 Y CA -1.492 56.694 58.100 0.144 0.000 1.025 98 Y CB 1.066 39.582 38.460 0.094 0.000 1.263 98 Y HN -0.110 nan 8.280 nan 0.000 0.454 99 H N 1.384 120.601 119.070 0.245 0.000 2.502 99 H HA 0.575 5.131 4.556 0.000 0.000 0.338 99 H C -0.681 174.750 175.328 0.171 0.000 1.155 99 H CA -0.680 55.497 56.048 0.216 0.000 1.237 99 H CB 1.283 31.148 29.762 0.173 0.000 1.534 99 H HN 0.572 nan 8.280 nan 0.000 0.523 100 I N 2.570 123.255 120.570 0.191 0.000 2.331 100 I HA 0.105 4.275 4.170 0.000 0.000 0.292 100 I C -0.261 175.908 176.117 0.088 0.000 0.998 100 I CA -0.736 60.626 61.300 0.102 0.000 1.267 100 I CB 1.182 39.186 38.000 0.007 0.000 1.386 100 I HN 0.185 nan 8.210 nan 0.000 0.476 101 V N 7.736 127.677 119.914 0.045 0.000 2.521 101 V HA 0.166 4.286 4.120 0.000 0.000 0.286 101 V C 0.600 176.660 176.094 -0.058 0.000 1.034 101 V CA -0.303 61.980 62.300 -0.028 0.000 1.045 101 V CB 0.357 32.085 31.823 -0.157 0.000 0.974 101 V HN 0.655 nan 8.190 nan 0.000 0.480 102 R N 3.336 123.815 120.500 -0.035 0.000 2.349 102 R HA 0.569 4.909 4.340 0.000 0.000 0.299 102 R C 1.076 177.346 176.300 -0.050 0.000 1.027 102 R CA 0.255 56.344 56.100 -0.018 0.000 0.958 102 R CB 1.252 31.584 30.300 0.053 0.000 1.047 102 R HN 1.057 nan 8.270 nan 0.000 0.468 103 G N 0.873 109.643 108.800 -0.050 0.000 2.179 103 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 103 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 103 G C -0.303 174.523 174.900 -0.123 0.000 0.990 103 G CA -0.368 44.694 45.100 -0.064 0.000 0.646 103 G HN 0.420 nan 8.290 nan 0.000 0.517 104 V N 1.100 120.902 119.914 -0.186 0.000 2.531 104 V HA 0.749 4.869 4.120 0.000 0.000 0.301 104 V C 0.642 176.582 176.094 -0.256 0.000 1.034 104 V CA -0.333 61.745 62.300 -0.371 0.000 0.865 104 V CB 0.603 32.038 31.823 -0.647 0.000 0.995 104 V HN 0.613 nan 8.190 nan 0.000 0.424 105 Y N 1.611 121.893 120.300 -0.031 0.000 2.928 105 Y HA -0.303 4.247 4.550 0.000 0.000 0.464 105 Y C 0.991 176.887 175.900 -0.007 0.000 1.218 105 Y CA 0.137 58.226 58.100 -0.018 0.000 2.424 105 Y CB -0.742 37.707 38.460 -0.018 0.000 1.255 105 Y HN 0.612 nan 8.280 nan 0.000 0.636 106 D N 1.252 121.776 120.400 0.207 0.000 2.368 106 D HA 0.255 4.895 4.640 0.000 0.000 0.250 106 D C 0.080 176.433 176.300 0.089 0.000 1.142 106 D CA 1.222 55.289 54.000 0.112 0.000 0.925 106 D CB -0.408 40.444 40.800 0.087 0.000 0.896 106 D HN 0.569 nan 8.370 nan 0.000 0.525 107 A N 0.592 123.461 122.820 0.081 0.000 2.399 107 A HA 0.646 4.966 4.320 0.000 0.000 0.327 107 A C 0.509 178.110 177.584 0.028 0.000 1.367 107 A CA -0.666 51.397 52.037 0.043 0.000 0.842 107 A CB 0.488 19.498 19.000 0.016 0.000 1.142 107 A HN 0.129 nan 8.150 nan 0.000 0.495 108 A N 1.721 124.565 122.820 0.040 0.000 2.448 108 A HA 0.544 4.864 4.320 0.000 0.000 0.239 108 A C 0.873 178.476 177.584 0.032 0.000 1.080 108 A CA 0.462 52.519 52.037 0.033 0.000 0.779 108 A CB 0.114 19.137 19.000 0.038 0.000 1.026 108 A HN 1.542 nan 8.150 nan 0.000 0.499 109 G N -0.407 108.412 108.800 0.030 0.000 2.348 109 G HA2 0.482 4.442 3.960 0.000 0.000 0.312 109 G HA3 0.482 4.442 3.960 0.000 0.000 0.312 109 G C -0.155 174.778 174.900 0.055 0.000 1.126 109 G CA -0.523 44.606 45.100 0.049 0.000 0.865 109 G HN 0.926 nan 8.290 nan 0.000 0.474 110 V N 1.776 121.734 119.914 0.074 0.000 2.800 110 V HA -0.130 3.990 4.120 0.000 0.000 0.299 110 V C 0.951 177.059 176.094 0.022 0.000 1.151 110 V CA 0.751 63.072 62.300 0.035 0.000 1.297 110 V CB -0.288 31.530 31.823 -0.010 0.000 0.835 110 V HN 0.723 nan 8.190 nan 0.000 0.484 111 K N 3.638 124.044 120.400 0.010 0.000 2.144 111 K HA 0.351 4.671 4.320 0.000 0.000 0.270 111 K C 0.485 177.083 176.600 -0.003 0.000 1.005 111 K CA -0.192 56.099 56.287 0.007 0.000 0.932 111 K CB 0.559 33.064 32.500 0.007 0.000 1.021 111 K HN 0.744 nan 8.250 nan 0.000 0.462 112 D N 0.343 120.743 120.400 -0.000 0.000 3.090 112 D HA -0.185 4.455 4.640 0.000 0.000 0.215 112 D C -0.716 175.578 176.300 -0.010 0.000 1.140 112 D CA 0.666 54.663 54.000 -0.005 0.000 0.937 112 D CB -0.448 40.347 40.800 -0.009 0.000 1.108 112 D HN 0.323 nan 8.370 nan 0.000 0.420 113 R N 0.794 121.290 120.500 -0.007 0.000 2.296 113 R HA 0.193 4.533 4.340 0.000 0.000 0.323 113 R C 1.187 177.494 176.300 0.012 0.000 1.067 113 R CA 0.233 56.325 56.100 -0.012 0.000 0.946 113 R CB 0.502 30.803 30.300 0.003 0.000 0.991 113 R HN 0.226 nan 8.270 nan 0.000 0.448 114 K N 2.280 122.685 120.400 0.008 0.000 2.360 114 K HA 0.117 4.437 4.320 0.000 0.000 0.196 114 K C 0.833 177.450 176.600 0.027 0.000 1.049 114 K CA 0.232 56.529 56.287 0.017 0.000 1.049 114 K CB 0.904 33.410 32.500 0.009 0.000 0.881 114 K HN 0.357 nan 8.250 nan 0.000 0.542 115 K N 0.538 120.960 120.400 0.036 0.000 3.216 115 K HA 0.180 4.500 4.320 0.000 0.000 0.207 115 K C 0.773 177.422 176.600 0.081 0.000 1.115 115 K CA 0.095 56.412 56.287 0.049 0.000 1.370 115 K CB 0.048 32.573 32.500 0.042 0.000 1.892 115 K HN -0.249 nan 8.250 nan 0.000 0.473 116 S N 2.784 118.560 115.700 0.127 0.000 3.613 116 S HA 0.074 4.544 4.470 0.000 0.000 0.220 116 S C 0.956 175.679 174.600 0.205 0.000 1.261 116 S CA 0.180 58.477 58.200 0.161 0.000 1.143 116 S CB -0.494 62.843 63.200 0.229 0.000 1.315 116 S HN 0.220 nan 8.310 nan 0.000 0.450 117 R N 1.502 122.085 120.500 0.138 0.000 2.103 117 R HA -0.152 4.188 4.340 0.000 0.000 0.242 117 R C 2.636 178.986 176.300 0.084 0.000 1.142 117 R CA 1.804 57.980 56.100 0.127 0.000 0.960 117 R CB -0.572 29.771 30.300 0.072 0.000 0.858 117 R HN 0.659 nan 8.270 nan 0.000 0.439 118 S N 0.871 116.591 115.700 0.033 0.000 2.400 118 S HA -0.147 4.323 4.470 0.000 0.000 0.232 118 S C 0.633 175.202 174.600 -0.052 0.000 1.025 118 S CA 0.904 59.099 58.200 -0.008 0.000 0.993 118 S CB -0.136 63.054 63.200 -0.017 0.000 0.808 118 S HN 0.202 nan 8.310 nan 0.000 0.478 119 K N 0.399 120.735 120.400 -0.107 0.000 2.144 119 K HA 0.396 4.716 4.320 0.000 0.000 0.270 119 K C -0.527 175.889 176.600 -0.307 0.000 1.005 119 K CA -0.329 55.751 56.287 -0.346 0.000 0.932 119 K CB 0.286 32.435 32.500 -0.585 0.000 1.021 119 K HN 0.357 nan 8.250 nan 0.000 0.462 120 Y N -0.506 119.805 120.300 0.018 0.000 4.929 120 Y HA -0.242 4.308 4.550 0.000 0.000 0.252 120 Y C 0.932 176.830 175.900 -0.004 0.000 0.950 120 Y CA 0.337 58.446 58.100 0.014 0.000 1.935 120 Y CB -2.189 36.285 38.460 0.023 0.000 1.440 120 Y HN 1.054 nan 8.280 nan 0.000 0.567 121 G N 1.558 110.394 108.800 0.060 0.000 2.396 121 G HA2 -0.173 3.787 3.960 0.000 0.000 0.288 121 G HA3 -0.173 3.787 3.960 0.000 0.000 0.288 121 G C -0.086 174.839 174.900 0.042 0.000 0.926 121 G CA 0.984 46.098 45.100 0.023 0.000 1.211 121 G HN 0.540 nan 8.290 nan 0.000 0.496 122 T N 1.262 115.853 114.554 0.061 0.000 2.788 122 T HA 0.435 4.785 4.350 0.000 0.000 0.296 122 T C 0.661 175.379 174.700 0.031 0.000 1.009 122 T CA -0.717 61.412 62.100 0.048 0.000 0.949 122 T CB 1.472 70.377 68.868 0.062 0.000 0.946 122 T HN 0.491 nan 8.240 nan 0.000 0.453 123 K N 1.947 122.358 120.400 0.018 0.000 2.344 123 K HA 0.076 4.396 4.320 0.000 0.000 0.260 123 K C 0.589 177.197 176.600 0.014 0.000 0.988 123 K CA -0.100 56.194 56.287 0.012 0.000 0.909 123 K CB 0.596 33.100 32.500 0.007 0.000 0.968 123 K HN 0.435 nan 8.250 nan 0.000 0.505 124 K N 3.335 123.741 120.400 0.011 0.000 2.383 124 K HA 0.098 4.418 4.320 0.000 0.000 0.286 124 K C -1.945 174.660 176.600 0.009 0.000 1.051 124 K CA -1.370 54.924 56.287 0.011 0.000 0.974 124 K CB 0.428 32.933 32.500 0.009 0.000 0.968 124 K HN 0.353 nan 8.250 nan 0.000 0.475 125 P HA 0.110 nan 4.420 nan 0.000 0.276 125 P C -1.517 175.786 177.300 0.006 0.000 1.252 125 P CA -0.606 62.499 63.100 0.007 0.000 0.802 125 P CB 0.664 32.368 31.700 0.007 0.000 1.035 126 K N 0.328 120.730 120.400 0.005 0.000 2.322 126 K HA 0.248 4.568 4.320 0.000 0.000 0.283 126 K C 0.354 176.957 176.600 0.004 0.000 1.042 126 K CA -0.257 56.033 56.287 0.004 0.000 0.958 126 K CB 0.177 32.679 32.500 0.003 0.000 0.984 126 K HN 0.497 nan 8.250 nan 0.000 0.473 127 E N 1.660 121.862 120.200 0.004 0.000 2.191 127 E HA 0.733 5.083 4.350 0.000 0.000 0.278 127 E C -0.657 175.945 176.600 0.003 0.000 0.972 127 E CA -1.342 55.060 56.400 0.004 0.000 0.804 127 E CB 1.448 31.150 29.700 0.004 0.000 1.110 127 E HN 0.714 nan 8.360 nan 0.000 0.394 128 A N 1.314 124.135 122.820 0.003 0.000 2.330 128 A HA 0.738 5.058 4.320 0.000 0.000 0.294 128 A C -1.637 175.948 177.584 0.002 0.000 1.004 128 A CA -0.322 51.717 52.037 0.002 0.000 0.569 128 A CB 0.266 19.267 19.000 0.002 0.000 1.464 128 A HN 1.477 nan 8.150 nan 0.000 0.565 129 A N 0.000 122.821 122.820 0.002 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 nan 52.037 nan 0.000 0.836 129 A CB 0.000 19.000 19.000 0.000 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486