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 3pys_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 0.126 114.680 114.554 -0.001 0.000 2.785 5 T HA 0.046 4.396 4.350 0.000 0.000 0.341 5 T C 1.588 176.288 174.700 -0.001 0.000 1.093 5 T CA 0.381 62.481 62.100 -0.001 0.000 1.103 5 T CB 0.417 69.284 68.868 -0.001 0.000 1.011 5 T HN 0.222 nan 8.240 nan 0.000 0.549 6 I N 1.850 122.419 120.570 -0.001 0.000 2.179 6 I HA 0.002 4.172 4.170 0.000 0.000 0.242 6 I C 2.587 178.704 176.117 -0.001 0.000 1.088 6 I CA 1.571 62.870 61.300 -0.001 0.000 1.357 6 I CB -1.552 36.447 38.000 -0.001 0.000 1.051 6 I HN 0.747 nan 8.210 nan 0.000 0.409 7 N N 0.696 119.395 118.700 -0.001 0.000 2.091 7 N HA -0.249 4.491 4.740 0.000 0.000 0.193 7 N C 1.874 177.383 175.510 -0.001 0.000 1.021 7 N CA 1.657 54.706 53.050 -0.001 0.000 0.862 7 N CB -0.150 38.337 38.487 -0.001 0.000 1.018 7 N HN 0.493 nan 8.380 nan 0.000 0.429 8 Q N -0.236 119.563 119.800 -0.001 0.000 2.014 8 Q HA -0.196 4.144 4.340 0.000 0.000 0.207 8 Q C 2.226 178.225 176.000 -0.001 0.000 0.993 8 Q CA 1.579 57.381 55.803 -0.001 0.000 0.850 8 Q CB -0.412 28.325 28.738 -0.001 0.000 0.916 8 Q HN 0.410 nan 8.270 nan 0.000 0.417 9 L N 0.325 121.547 121.223 -0.001 0.000 2.081 9 L HA -0.223 4.117 4.340 0.000 0.000 0.212 9 L C 2.427 179.296 176.870 -0.001 0.000 1.080 9 L CA 1.119 55.959 54.840 -0.001 0.000 0.754 9 L CB -0.571 41.488 42.059 -0.001 0.000 0.893 9 L HN 0.107 nan 8.230 nan 0.000 0.433 10 V N -1.348 118.566 119.914 -0.001 0.000 2.358 10 V HA -0.214 3.906 4.120 0.000 0.000 0.246 10 V C 2.451 178.545 176.094 -0.001 0.000 1.047 10 V CA 1.446 63.746 62.300 -0.001 0.000 1.035 10 V CB -0.852 30.970 31.823 -0.001 0.000 0.658 10 V HN 0.361 nan 8.190 nan 0.000 0.452 11 R N 0.897 121.397 120.500 -0.001 0.000 2.104 11 R HA -0.065 4.275 4.340 0.000 0.000 0.219 11 R C 2.459 178.759 176.300 -0.001 0.000 1.150 11 R CA 1.593 57.693 56.100 -0.001 0.000 0.900 11 R CB -0.478 29.822 30.300 -0.001 0.000 0.804 11 R HN 0.456 nan 8.270 nan 0.000 0.448 12 K N -0.187 120.213 120.400 -0.001 0.000 1.967 12 K HA 0.023 4.343 4.320 0.000 0.000 0.212 12 K C 1.032 177.632 176.600 -0.001 0.000 1.044 12 K CA 1.082 57.368 56.287 -0.001 0.000 0.942 12 K CB -0.346 32.154 32.500 -0.001 0.000 0.726 12 K HN 0.505 nan 8.250 nan 0.000 0.440 13 G N 0.645 109.444 108.800 -0.001 0.000 2.612 13 G HA2 -0.135 3.825 3.960 0.000 0.000 0.686 13 G HA3 -0.135 3.825 3.960 0.000 0.000 0.686 13 G C -1.340 173.559 174.900 -0.001 0.000 1.274 13 G CA -0.955 44.145 45.100 -0.001 0.000 0.849 13 G HN 0.076 nan 8.290 nan 0.000 0.595 14 R N 0.628 121.127 120.500 -0.002 0.000 2.265 14 R HA 0.272 4.612 4.340 0.000 0.000 0.314 14 R C 0.636 176.934 176.300 -0.002 0.000 1.053 14 R CA -0.543 55.556 56.100 -0.002 0.000 0.931 14 R CB 1.119 31.417 30.300 -0.002 0.000 1.024 14 R HN 0.762 nan 8.270 nan 0.000 0.457 15 E N 3.289 123.488 120.200 -0.002 0.000 2.292 15 E HA -0.072 4.278 4.350 0.000 0.000 0.265 15 E C -0.300 176.298 176.600 -0.002 0.000 1.093 15 E CA -0.208 56.190 56.400 -0.002 0.000 0.922 15 E CB 0.503 30.201 29.700 -0.002 0.000 1.001 15 E HN 0.006 nan 8.360 nan 0.000 0.444 16 K N 4.728 125.127 120.400 -0.002 0.000 2.405 16 K HA -0.021 4.299 4.320 0.000 0.000 0.276 16 K C -0.005 176.593 176.600 -0.003 0.000 1.099 16 K CA 0.064 56.350 56.287 -0.003 0.000 1.120 16 K CB -0.159 32.340 32.500 -0.002 0.000 0.877 16 K HN 0.475 nan 8.250 nan 0.000 0.472 17 V N 2.236 122.148 119.914 -0.004 0.000 3.524 17 V HA 0.208 4.328 4.120 0.000 0.000 0.303 17 V C 0.456 176.547 176.094 -0.005 0.000 1.130 17 V CA -0.143 62.154 62.300 -0.005 0.000 1.225 17 V CB 0.207 32.026 31.823 -0.006 0.000 1.056 17 V HN 0.874 nan 8.190 nan 0.000 0.495 18 R N 0.863 121.359 120.500 -0.005 0.000 2.664 18 R HA 0.515 4.855 4.340 0.000 0.000 0.260 18 R C -1.756 174.539 176.300 -0.007 0.000 1.062 18 R CA -0.823 55.274 56.100 -0.005 0.000 0.902 18 R CB 1.600 31.898 30.300 -0.003 0.000 1.258 18 R HN 1.047 nan 8.270 nan 0.000 0.465 19 K N 3.092 123.487 120.400 -0.008 0.000 2.427 19 K HA 0.457 4.777 4.320 0.000 0.000 0.252 19 K C -1.082 175.512 176.600 -0.011 0.000 0.931 19 K CA -0.942 55.339 56.287 -0.011 0.000 0.793 19 K CB 1.967 34.459 32.500 -0.015 0.000 1.211 19 K HN 0.327 nan 8.250 nan 0.000 0.426 20 K N 0.879 121.271 120.400 -0.012 0.000 2.168 20 K HA 0.118 4.438 4.320 0.000 0.000 0.258 20 K C -0.171 176.417 176.600 -0.020 0.000 1.010 20 K CA -0.364 55.916 56.287 -0.011 0.000 0.929 20 K CB 1.149 33.644 32.500 -0.009 0.000 0.998 20 K HN 0.712 nan 8.250 nan 0.000 0.479 21 S N 1.922 117.610 115.700 -0.020 0.000 2.409 21 S HA 0.094 4.564 4.470 0.000 0.000 0.308 21 S C 0.641 175.209 174.600 -0.054 0.000 1.080 21 S CA -0.488 57.692 58.200 -0.034 0.000 1.081 21 S CB 0.069 63.255 63.200 -0.024 0.000 1.009 21 S HN 0.368 nan 8.310 nan 0.000 0.502 22 K N 2.676 123.031 120.400 -0.075 0.000 2.589 22 K HA 0.006 4.326 4.320 0.000 0.000 0.195 22 K C -0.300 176.194 176.600 -0.176 0.000 1.040 22 K CA 0.481 56.704 56.287 -0.107 0.000 0.950 22 K CB -0.065 32.370 32.500 -0.108 0.000 0.781 22 K HN 0.389 nan 8.250 nan 0.000 0.486 23 V N 1.551 121.369 119.914 -0.159 0.000 2.671 23 V HA 0.122 4.242 4.120 0.000 0.000 0.292 23 V C -2.716 173.346 176.094 -0.053 0.000 1.115 23 V CA -1.326 60.841 62.300 -0.222 0.000 0.918 23 V CB 2.190 33.817 31.823 -0.327 0.000 1.036 23 V HN -0.047 nan 8.190 nan 0.000 0.445 24 P HA 0.413 nan 4.420 nan 0.000 0.225 24 P C 0.550 177.805 177.300 -0.075 0.000 1.830 24 P CA -0.039 63.054 63.100 -0.012 0.000 1.051 24 P CB 1.223 32.900 31.700 -0.038 0.000 1.929 25 A N 2.419 125.269 122.820 0.051 0.000 1.878 25 A HA 0.247 4.567 4.320 0.000 0.000 0.213 25 A C 0.668 178.237 177.584 -0.025 0.000 1.192 25 A CA 1.125 53.183 52.037 0.036 0.000 0.619 25 A CB -0.082 18.990 19.000 0.119 0.000 0.837 25 A HN 0.454 nan 8.150 nan 0.000 0.446 26 L N -2.727 118.503 121.223 0.011 0.000 3.055 26 L HA 0.162 4.502 4.340 0.000 0.000 0.260 26 L C 0.477 177.366 176.870 0.031 0.000 0.986 26 L CA -0.144 54.718 54.840 0.036 0.000 1.009 26 L CB 0.829 42.912 42.059 0.040 0.000 1.508 26 L HN 0.356 nan 8.230 nan 0.000 0.407 27 K N 1.041 121.465 120.400 0.041 0.000 2.227 27 K HA -0.201 4.119 4.320 0.000 0.000 0.208 27 K C 0.840 177.448 176.600 0.013 0.000 1.045 27 K CA 2.550 58.855 56.287 0.030 0.000 0.931 27 K CB 0.033 32.551 32.500 0.030 0.000 0.721 27 K HN 0.889 nan 8.250 nan 0.000 0.469 28 G N -1.851 106.952 108.800 0.005 0.000 4.260 28 G HA2 0.253 4.213 3.960 0.000 0.000 0.204 28 G HA3 0.253 4.213 3.960 0.000 0.000 0.204 28 G C -0.385 174.498 174.900 -0.029 0.000 0.952 28 G CA 0.064 45.156 45.100 -0.013 0.000 0.815 28 G HN 0.412 nan 8.290 nan 0.000 0.465 29 A N 1.250 124.060 122.820 -0.016 0.000 2.531 29 A HA 0.543 4.864 4.320 0.000 0.000 0.236 29 A C -0.203 177.318 177.584 -0.106 0.000 1.062 29 A CA -0.033 51.990 52.037 -0.023 0.000 0.760 29 A CB 0.607 19.620 19.000 0.022 0.000 0.995 29 A HN 0.116 nan 8.150 nan 0.000 0.501 30 P HA 0.153 nan 4.420 nan 0.000 0.219 30 P C -0.259 176.449 177.300 -0.986 0.000 1.154 30 P CA 0.963 63.711 63.100 -0.587 0.000 0.826 30 P CB 0.106 31.428 31.700 -0.629 0.000 0.795 31 F N -2.159 117.815 119.950 0.039 0.000 2.754 31 F HA 0.713 5.240 4.527 0.000 0.000 0.320 31 F C 0.030 175.858 175.800 0.047 0.000 1.156 31 F CA -1.253 56.776 58.000 0.049 0.000 0.950 31 F CB 0.911 39.935 39.000 0.042 0.000 1.388 31 F HN -0.481 nan 8.300 nan 0.000 0.485 32 R N 0.314 120.976 120.500 0.270 0.000 2.626 32 R HA 0.483 4.823 4.340 0.000 0.000 0.274 32 R C -1.544 174.842 176.300 0.143 0.000 1.031 32 R CA -0.780 55.413 56.100 0.155 0.000 0.898 32 R CB 2.092 32.433 30.300 0.068 0.000 1.222 32 R HN 0.728 nan 8.270 nan 0.000 0.455 33 R N 1.737 122.313 120.500 0.127 0.000 2.234 33 R HA 0.532 4.872 4.340 0.000 0.000 0.324 33 R C -0.535 175.789 176.300 0.040 0.000 1.054 33 R CA 0.027 56.196 56.100 0.115 0.000 0.912 33 R CB 0.859 31.208 30.300 0.082 0.000 1.030 33 R HN 0.794 nan 8.270 nan 0.000 0.455 34 G N 1.651 110.470 108.800 0.032 0.000 2.735 34 G HA2 0.578 4.538 3.960 0.000 0.000 0.301 34 G HA3 0.578 4.538 3.960 0.000 0.000 0.301 34 G C -1.492 173.402 174.900 -0.010 0.000 1.279 34 G CA -0.472 44.626 45.100 -0.003 0.000 1.019 34 G HN 0.460 nan 8.290 nan 0.000 0.497 35 V N -0.702 119.203 119.914 -0.015 0.000 2.760 35 V HA 0.329 4.449 4.120 0.000 0.000 0.309 35 V C -0.149 175.931 176.094 -0.023 0.000 1.077 35 V CA -0.741 61.553 62.300 -0.011 0.000 0.910 35 V CB 1.726 33.549 31.823 0.001 0.000 1.008 35 V HN 1.016 nan 8.190 nan 0.000 0.424 36 C N 3.354 122.638 119.300 -0.028 0.000 2.652 36 C HA 0.476 4.936 4.460 0.000 0.000 0.412 36 C C 1.757 176.683 174.990 -0.107 0.000 1.294 36 C CA 0.504 59.487 59.018 -0.057 0.000 2.127 36 C CB 0.383 28.093 27.740 -0.050 0.000 2.691 36 C HN 1.094 nan 8.230 nan 0.000 0.615 37 T N -0.594 113.899 114.554 -0.102 0.000 3.330 37 T HA 0.213 4.563 4.350 0.000 0.000 0.240 37 T C 0.222 174.855 174.700 -0.112 0.000 0.988 37 T CA 0.249 62.273 62.100 -0.127 0.000 1.253 37 T CB -0.369 68.453 68.868 -0.077 0.000 1.163 37 T HN 0.410 nan 8.240 nan 0.000 0.382 38 V N 1.356 121.228 119.914 -0.069 0.000 2.850 38 V HA 0.822 4.942 4.120 0.000 0.000 0.315 38 V C -0.765 175.301 176.094 -0.047 0.000 1.064 38 V CA -0.825 61.445 62.300 -0.051 0.000 0.979 38 V CB 1.938 33.743 31.823 -0.030 0.000 1.039 38 V HN 0.440 nan 8.190 nan 0.000 0.452 39 V N 3.554 123.449 119.914 -0.032 0.000 2.697 39 V HA 0.769 4.889 4.120 0.000 0.000 0.300 39 V C -0.555 175.535 176.094 -0.008 0.000 1.115 39 V CA -0.474 61.802 62.300 -0.039 0.000 0.912 39 V CB 1.812 33.626 31.823 -0.016 0.000 1.024 39 V HN 1.006 nan 8.190 nan 0.000 0.431 40 R N 2.898 123.387 120.500 -0.019 0.000 2.833 40 R HA 0.227 4.567 4.340 0.000 0.000 0.259 40 R C -0.974 175.339 176.300 0.021 0.000 1.047 40 R CA -0.051 56.059 56.100 0.017 0.000 0.916 40 R CB 1.622 31.932 30.300 0.017 0.000 1.259 40 R HN 0.742 nan 8.270 nan 0.000 0.482 41 T N 0.936 115.516 114.554 0.044 0.000 2.902 41 T HA 0.337 4.687 4.350 0.000 0.000 0.301 41 T C -0.389 174.341 174.700 0.050 0.000 1.012 41 T CA 0.112 62.244 62.100 0.053 0.000 1.151 41 T CB 0.124 69.026 68.868 0.057 0.000 0.946 41 T HN 0.491 nan 8.240 nan 0.000 0.542 42 V N 5.992 125.944 119.914 0.064 0.000 2.569 42 V HA 0.630 4.750 4.120 0.000 0.000 0.301 42 V C 0.373 176.504 176.094 0.061 0.000 1.044 42 V CA -0.110 62.224 62.300 0.057 0.000 0.874 42 V CB 1.672 33.529 31.823 0.055 0.000 1.002 42 V HN 1.297 nan 8.190 nan 0.000 0.424 43 T N 6.357 120.939 114.554 0.046 0.000 2.946 43 T HA 0.293 4.643 4.350 0.000 0.000 0.312 43 T C -2.009 172.713 174.700 0.036 0.000 1.066 43 T CA -0.165 61.959 62.100 0.040 0.000 1.138 43 T CB 0.691 69.576 68.868 0.029 0.000 1.014 43 T HN 0.684 nan 8.240 nan 0.000 0.544 44 P HA 0.345 nan 4.420 nan 0.000 0.286 44 P C 0.519 177.825 177.300 0.009 0.000 1.293 44 P CA -0.734 62.377 63.100 0.018 0.000 0.770 44 P CB 0.616 32.326 31.700 0.017 0.000 1.206 45 K N 0.093 120.493 120.400 -0.002 0.000 2.851 45 K HA 0.091 4.411 4.320 0.000 0.000 0.321 45 K C 1.663 178.262 176.600 -0.002 0.000 0.977 45 K CA -0.461 55.824 56.287 -0.004 0.000 1.366 45 K CB -0.362 32.130 32.500 -0.012 0.000 1.524 45 K HN 0.296 nan 8.250 nan 0.000 0.683 46 K N 1.068 121.465 120.400 -0.005 0.000 2.000 46 K HA -0.153 4.167 4.320 0.000 0.000 0.218 46 K C -0.858 175.741 176.600 -0.001 0.000 1.053 46 K CA 2.173 58.459 56.287 -0.003 0.000 0.946 46 K CB -1.074 31.422 32.500 -0.006 0.000 0.723 46 K HN 0.281 nan 8.250 nan 0.000 0.446 47 P HA 0.175 nan 4.420 nan 0.000 0.259 47 P C -0.642 176.659 177.300 0.002 0.000 1.233 47 P CA 0.180 63.280 63.100 -0.001 0.000 0.827 47 P CB 0.300 31.999 31.700 -0.003 0.000 1.154 48 N N -0.083 118.619 118.700 0.002 0.000 2.671 48 N HA 0.555 5.295 4.740 0.000 0.000 0.303 48 N C -0.815 174.702 175.510 0.011 0.000 1.277 48 N CA -0.615 52.439 53.050 0.006 0.000 0.933 48 N CB 1.075 39.565 38.487 0.004 0.000 1.190 48 N HN -0.127 nan 8.380 nan 0.000 0.600 49 S N -1.752 113.958 115.700 0.017 0.000 2.581 49 S HA 0.592 5.062 4.470 0.000 0.000 0.306 49 S C -1.157 173.461 174.600 0.030 0.000 1.080 49 S CA -0.726 57.487 58.200 0.022 0.000 0.925 49 S CB 0.753 63.964 63.200 0.018 0.000 1.128 49 S HN 0.851 nan 8.310 nan 0.000 0.451 50 A N 2.181 125.025 122.820 0.039 0.000 2.240 50 A HA 0.485 4.805 4.320 0.000 0.000 0.225 50 A C -0.033 177.590 177.584 0.066 0.000 2.778 50 A CA -0.355 51.712 52.037 0.050 0.000 1.834 50 A CB -1.086 17.945 19.000 0.053 0.000 0.363 50 A HN 1.769 nan 8.150 nan 0.000 0.767 51 L N 0.140 121.399 121.223 0.061 0.000 3.889 51 L HA -0.203 4.137 4.340 0.000 0.000 0.559 51 L C 0.574 177.502 176.870 0.097 0.000 1.138 51 L CA 1.023 55.904 54.840 0.068 0.000 0.801 51 L CB -1.779 40.313 42.059 0.055 0.000 1.241 51 L HN 0.630 nan 8.230 nan 0.000 0.787 52 R N 0.963 121.540 120.500 0.128 0.000 2.615 52 R HA 0.535 4.875 4.340 0.000 0.000 0.270 52 R C 0.378 176.768 176.300 0.149 0.000 1.081 52 R CA -0.525 55.703 56.100 0.214 0.000 1.154 52 R CB 0.452 30.957 30.300 0.341 0.000 1.063 52 R HN 0.072 nan 8.270 nan 0.000 0.519 53 K N 0.795 121.235 120.400 0.067 0.000 2.234 53 K HA 0.427 4.747 4.320 0.000 0.000 0.277 53 K C -0.876 175.592 176.600 -0.219 0.000 1.038 53 K CA -0.280 55.935 56.287 -0.120 0.000 0.888 53 K CB 1.210 33.595 32.500 -0.192 0.000 1.091 53 K HN 0.282 nan 8.250 nan 0.000 0.467 54 V N 0.205 120.053 119.914 -0.110 0.000 3.167 54 V HA 0.931 5.051 4.120 0.000 0.000 0.310 54 V C -1.015 175.021 176.094 -0.098 0.000 1.207 54 V CA -1.352 60.909 62.300 -0.065 0.000 1.059 54 V CB 2.154 34.007 31.823 0.050 0.000 1.079 54 V HN 0.701 nan 8.190 nan 0.000 0.446 55 A N 0.774 123.556 122.820 -0.062 0.000 2.517 55 A HA 0.671 4.991 4.320 0.000 0.000 0.297 55 A C -0.896 176.669 177.584 -0.032 0.000 1.050 55 A CA -0.783 51.218 52.037 -0.060 0.000 0.694 55 A CB 1.381 20.325 19.000 -0.093 0.000 1.277 55 A HN 0.735 nan 8.150 nan 0.000 0.400 56 K N 0.434 120.816 120.400 -0.029 0.000 2.295 56 K HA 0.488 4.808 4.320 0.000 0.000 0.270 56 K C -0.817 175.760 176.600 -0.039 0.000 1.011 56 K CA -0.117 56.155 56.287 -0.026 0.000 0.953 56 K CB 1.065 33.554 32.500 -0.019 0.000 0.956 56 K HN 0.395 nan 8.250 nan 0.000 0.477 57 V N 3.123 123.011 119.914 -0.042 0.000 2.516 57 V HA 0.169 4.289 4.120 0.000 0.000 0.271 57 V C -0.221 175.850 176.094 -0.039 0.000 0.992 57 V CA -0.844 61.428 62.300 -0.047 0.000 0.857 57 V CB 0.962 32.748 31.823 -0.062 0.000 1.047 57 V HN 0.710 nan 8.190 nan 0.000 0.455 58 R N 3.715 124.201 120.500 -0.024 0.000 2.504 58 R HA 0.159 4.499 4.340 0.000 0.000 0.291 58 R C -0.568 175.730 176.300 -0.005 0.000 0.974 58 R CA 0.054 56.150 56.100 -0.007 0.000 1.077 58 R CB 0.314 30.611 30.300 -0.006 0.000 0.926 58 R HN 0.471 nan 8.270 nan 0.000 0.407 59 L N 3.758 124.990 121.223 0.015 0.000 2.375 59 L HA 0.173 4.513 4.340 0.000 0.000 0.268 59 L C 1.805 178.692 176.870 0.029 0.000 1.058 59 L CA 0.256 55.108 54.840 0.020 0.000 0.803 59 L CB 1.556 43.644 42.059 0.049 0.000 1.212 59 L HN 0.967 nan 8.230 nan 0.000 0.451 60 T N -1.828 112.741 114.554 0.025 0.000 2.684 60 T HA -0.146 4.204 4.350 0.000 0.000 0.267 60 T C 1.332 176.060 174.700 0.046 0.000 1.036 60 T CA 1.489 63.605 62.100 0.027 0.000 1.148 60 T CB -0.480 68.405 68.868 0.029 0.000 0.863 60 T HN 0.616 nan 8.240 nan 0.000 0.436 61 S N 1.236 116.984 115.700 0.079 0.000 2.894 61 S HA 0.367 4.837 4.470 0.000 0.000 0.231 61 S C 1.974 176.647 174.600 0.122 0.000 0.971 61 S CA 0.199 58.478 58.200 0.131 0.000 1.005 61 S CB -1.296 62.037 63.200 0.222 0.000 0.799 61 S HN 1.095 nan 8.310 nan 0.000 0.527 62 G N 0.262 109.097 108.800 0.058 0.000 2.343 62 G HA2 -0.433 3.527 3.960 0.000 0.000 0.264 62 G HA3 -0.433 3.527 3.960 0.000 0.000 0.264 62 G C 0.409 175.313 174.900 0.007 0.000 0.989 62 G CA 0.894 45.998 45.100 0.007 0.000 0.627 62 G HN 0.589 nan 8.290 nan 0.000 0.549 63 Y N 0.192 120.475 120.300 -0.029 0.000 2.815 63 Y HA 0.375 4.925 4.550 0.000 0.000 0.509 63 Y C 1.333 177.205 175.900 -0.046 0.000 1.318 63 Y CA 1.524 59.601 58.100 -0.038 0.000 2.179 63 Y CB 0.227 38.653 38.460 -0.056 0.000 1.766 63 Y HN 0.256 nan 8.280 nan 0.000 0.711 64 E N -0.367 119.964 120.200 0.218 0.000 3.786 64 E HA 0.350 4.700 4.350 0.000 0.000 0.367 64 E C -2.167 174.456 176.600 0.038 0.000 1.072 64 E CA -0.048 56.394 56.400 0.070 0.000 0.852 64 E CB 0.452 30.180 29.700 0.047 0.000 1.231 64 E HN 0.374 nan 8.360 nan 0.000 0.510 65 V N -0.311 119.579 119.914 -0.040 0.000 3.242 65 V HA 0.727 4.847 4.120 0.000 0.000 0.298 65 V C 0.178 176.247 176.094 -0.042 0.000 1.352 65 V CA -0.679 61.587 62.300 -0.056 0.000 1.052 65 V CB 1.415 33.124 31.823 -0.190 0.000 1.101 65 V HN 0.687 nan 8.190 nan 0.000 0.446 66 T N -0.276 114.287 114.554 0.015 0.000 2.897 66 T HA 0.822 5.172 4.350 0.000 0.000 0.294 66 T C -0.043 174.704 174.700 0.078 0.000 1.004 66 T CA 0.249 62.372 62.100 0.037 0.000 1.106 66 T CB 1.272 70.173 68.868 0.056 0.000 0.949 66 T HN 2.099 nan 8.240 nan 0.000 0.520 67 A N 2.592 125.453 122.820 0.069 0.000 2.393 67 A HA 0.604 4.924 4.320 0.000 0.000 0.306 67 A C -1.113 176.552 177.584 0.136 0.000 1.050 67 A CA -0.994 51.118 52.037 0.126 0.000 0.724 67 A CB 1.083 20.140 19.000 0.095 0.000 1.248 67 A HN 0.909 nan 8.150 nan 0.000 0.424 68 Y N 2.889 123.232 120.300 0.072 0.000 2.304 68 Y HA 0.580 5.130 4.550 0.000 0.000 0.327 68 Y C 0.054 176.036 175.900 0.137 0.000 1.209 68 Y CA -0.544 57.621 58.100 0.108 0.000 1.299 68 Y CB 0.665 39.218 38.460 0.156 0.000 1.249 68 Y HN 0.556 nan 8.280 nan 0.000 0.519 69 I N 6.693 126.802 120.570 -0.769 0.000 2.355 69 I HA 0.396 4.566 4.170 0.000 0.000 0.288 69 I C -2.709 172.950 176.117 -0.763 0.000 0.999 69 I CA -2.274 58.677 61.300 -0.583 0.000 1.163 69 I CB 1.146 38.875 38.000 -0.451 0.000 1.316 69 I HN 0.413 nan 8.210 nan 0.000 0.454 70 P HA 0.378 nan 4.420 nan 0.000 0.276 70 P C 0.260 177.600 177.300 0.068 0.000 1.252 70 P CA 0.442 63.510 63.100 -0.055 0.000 0.802 70 P CB 0.872 32.404 31.700 -0.279 0.000 1.035 71 G N 0.373 109.366 108.800 0.321 0.000 2.787 71 G HA2 -0.177 3.783 3.960 0.000 0.000 0.685 71 G HA3 -0.177 3.783 3.960 0.000 0.000 0.685 71 G C -0.888 174.109 174.900 0.162 0.000 1.437 71 G CA -0.788 44.522 45.100 0.349 0.000 0.872 71 G HN 0.548 nan 8.290 nan 0.000 0.566 72 E N 0.921 121.185 120.200 0.106 0.000 2.159 72 E HA 0.447 4.797 4.350 0.000 0.000 0.272 72 E C 0.957 177.591 176.600 0.057 0.000 1.138 72 E CA 0.778 57.217 56.400 0.066 0.000 0.915 72 E CB 0.349 30.067 29.700 0.030 0.000 1.028 72 E HN 2.024 nan 8.360 nan 0.000 0.423 73 G N 3.403 112.240 108.800 0.063 0.000 2.750 73 G HA2 -0.199 3.761 3.960 0.000 0.000 0.686 73 G HA3 -0.199 3.761 3.960 0.000 0.000 0.686 73 G C -0.650 174.283 174.900 0.054 0.000 1.395 73 G CA -0.321 44.789 45.100 0.017 0.000 0.918 73 G HN 0.781 nan 8.290 nan 0.000 0.594 74 H N -0.107 118.956 119.070 -0.011 0.000 3.008 74 H HA 0.579 5.135 4.556 0.000 0.000 0.354 74 H C 0.456 175.779 175.328 -0.008 0.000 1.252 74 H CA -0.508 55.531 56.048 -0.015 0.000 1.117 74 H CB 1.392 31.132 29.762 -0.037 0.000 1.857 74 H HN 0.643 nan 8.280 nan 0.000 0.547 75 N N 1.547 120.312 118.700 0.108 0.000 2.238 75 N HA 0.025 4.765 4.740 0.000 0.000 0.222 75 N C -0.553 175.051 175.510 0.156 0.000 1.133 75 N CA -0.399 52.687 53.050 0.059 0.000 0.854 75 N CB 0.544 39.055 38.487 0.040 0.000 1.041 75 N HN 0.252 nan 8.380 nan 0.000 0.510 76 L N 1.790 123.244 121.223 0.385 0.000 2.385 76 L HA 0.273 4.613 4.340 0.000 0.000 0.281 76 L C 0.546 177.522 176.870 0.178 0.000 1.106 76 L CA 0.567 55.542 54.840 0.225 0.000 0.856 76 L CB -0.123 41.968 42.059 0.053 0.000 1.186 76 L HN 0.262 nan 8.230 nan 0.000 0.453 77 Q N 1.411 121.270 119.800 0.099 0.000 2.333 77 Q HA 0.180 4.520 4.340 0.000 0.000 0.266 77 Q C 0.504 176.523 176.000 0.032 0.000 1.053 77 Q CA -0.749 55.098 55.803 0.073 0.000 0.890 77 Q CB 1.617 30.398 28.738 0.073 0.000 1.337 77 Q HN 0.438 nan 8.270 nan 0.000 0.474 78 E N 0.735 120.935 120.200 0.000 0.000 2.413 78 E HA -0.175 4.175 4.350 0.000 0.000 0.204 78 E C -0.420 175.980 176.600 -0.335 0.000 1.275 78 E CA 0.962 57.282 56.400 -0.132 0.000 1.090 78 E CB -0.049 29.578 29.700 -0.121 0.000 1.145 78 E HN 0.508 nan 8.360 nan 0.000 0.472 79 H N -1.939 117.136 119.070 0.008 0.000 3.774 79 H HA 0.052 4.608 4.556 0.000 0.000 0.262 79 H C -0.173 175.153 175.328 -0.003 0.000 1.114 79 H CA -0.134 55.913 56.048 -0.001 0.000 1.194 79 H CB 0.211 29.971 29.762 -0.003 0.000 1.536 79 H HN -0.043 nan 8.280 nan 0.000 0.860 80 S N 2.517 118.273 115.700 0.092 0.000 2.673 80 S HA 0.060 4.530 4.470 0.000 0.000 0.308 80 S C 0.981 175.607 174.600 0.044 0.000 1.246 80 S CA -0.023 58.218 58.200 0.067 0.000 1.077 80 S CB 0.692 63.928 63.200 0.059 0.000 0.814 80 S HN 0.076 nan 8.310 nan 0.000 0.503 81 V N 4.221 124.152 119.914 0.029 0.000 2.963 81 V HA 0.397 4.517 4.120 0.000 0.000 0.306 81 V C 0.677 176.808 176.094 0.063 0.000 1.077 81 V CA -0.272 62.019 62.300 -0.015 0.000 1.124 81 V CB 0.602 32.346 31.823 -0.131 0.000 0.987 81 V HN 0.660 nan 8.190 nan 0.000 0.487 82 V N 3.181 123.151 119.914 0.093 0.000 3.226 82 V HA 0.534 4.654 4.120 0.000 0.000 0.304 82 V C -1.423 174.821 176.094 0.250 0.000 1.336 82 V CA -0.687 61.711 62.300 0.162 0.000 1.066 82 V CB 2.524 34.386 31.823 0.065 0.000 1.087 82 V HN 0.693 nan 8.190 nan 0.000 0.451 83 L N 3.052 124.370 121.223 0.158 0.000 2.406 83 L HA 0.667 5.007 4.340 0.000 0.000 0.272 83 L C -1.244 175.675 176.870 0.081 0.000 0.980 83 L CA -0.223 54.683 54.840 0.111 0.000 0.831 83 L CB 1.529 43.558 42.059 -0.049 0.000 1.253 83 L HN 0.654 nan 8.230 nan 0.000 0.406 84 I N 3.907 124.556 120.570 0.131 0.000 2.359 84 I HA 0.461 4.631 4.170 0.000 0.000 0.294 84 I C 1.114 177.420 176.117 0.315 0.000 0.987 84 I CA -0.223 61.181 61.300 0.174 0.000 1.225 84 I CB 1.329 39.391 38.000 0.102 0.000 1.366 84 I HN 0.618 nan 8.210 nan 0.000 0.466 85 R N 4.407 125.111 120.500 0.340 0.000 2.225 85 R HA 0.308 4.648 4.340 0.000 0.000 0.194 85 R C 0.560 177.023 176.300 0.272 0.000 0.957 85 R CA 0.609 56.983 56.100 0.457 0.000 1.042 85 R CB 0.360 30.871 30.300 0.350 0.000 1.004 85 R HN 1.029 nan 8.270 nan 0.000 0.509 86 G N 0.002 108.966 108.800 0.274 0.000 3.341 86 G HA2 -0.047 3.913 3.960 0.000 0.000 0.374 86 G HA3 -0.047 3.913 3.960 0.000 0.000 0.374 86 G C -0.294 174.602 174.900 -0.006 0.000 0.885 86 G CA -0.014 45.163 45.100 0.129 0.000 0.740 86 G HN 0.623 nan 8.290 nan 0.000 0.390 87 G N 2.548 111.294 108.800 -0.090 0.000 2.659 87 G HA2 0.788 4.748 3.960 0.000 0.000 0.291 87 G HA3 0.788 4.748 3.960 0.000 0.000 0.291 87 G C 0.116 174.831 174.900 -0.309 0.000 1.379 87 G CA 0.117 45.148 45.100 -0.114 0.000 1.254 87 G HN 1.306 nan 8.290 nan 0.000 0.590 88 R N 0.089 120.431 120.500 -0.263 0.000 3.016 88 R HA 0.383 4.723 4.340 0.000 0.000 0.285 88 R C -1.165 174.968 176.300 -0.278 0.000 1.041 88 R CA 0.020 55.960 56.100 -0.265 0.000 1.196 88 R CB 0.434 30.622 30.300 -0.187 0.000 1.160 88 R HN 0.389 nan 8.270 nan 0.000 0.530 89 V N 2.175 121.951 119.914 -0.230 0.000 2.568 89 V HA 0.096 4.216 4.120 0.000 0.000 0.276 89 V C 0.512 176.517 176.094 -0.148 0.000 1.002 89 V CA -0.827 61.342 62.300 -0.219 0.000 0.879 89 V CB 1.421 33.047 31.823 -0.328 0.000 1.040 89 V HN 0.792 nan 8.190 nan 0.000 0.457 90 K N 1.174 121.510 120.400 -0.107 0.000 2.144 90 K HA -0.223 4.097 4.320 0.000 0.000 0.209 90 K C 1.682 178.237 176.600 -0.075 0.000 1.047 90 K CA 1.842 58.082 56.287 -0.078 0.000 0.927 90 K CB -0.020 32.446 32.500 -0.057 0.000 0.716 90 K HN 0.707 nan 8.250 nan 0.000 0.454 91 D N 0.438 120.782 120.400 -0.093 0.000 2.106 91 D HA -0.113 4.527 4.640 0.000 0.000 0.191 91 D C 0.508 176.772 176.300 -0.060 0.000 0.997 91 D CA 0.972 54.925 54.000 -0.079 0.000 0.834 91 D CB 0.131 40.863 40.800 -0.114 0.000 0.956 91 D HN 0.099 nan 8.370 nan 0.000 0.448 92 L N 0.434 121.612 121.223 -0.075 0.000 2.334 92 L HA 0.404 4.744 4.340 0.000 0.000 0.276 92 L C -2.212 174.636 176.870 -0.036 0.000 1.014 92 L CA -2.087 52.729 54.840 -0.039 0.000 0.815 92 L CB 1.862 43.908 42.059 -0.022 0.000 1.268 92 L HN -0.203 nan 8.230 nan 0.000 0.428 93 P HA 0.139 nan 4.420 nan 0.000 0.272 93 P C 0.888 178.185 177.300 -0.005 0.000 1.240 93 P CA 0.245 63.337 63.100 -0.012 0.000 0.791 93 P CB 0.765 32.464 31.700 -0.002 0.000 0.978 94 G N 0.019 108.817 108.800 -0.003 0.000 2.494 94 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 94 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 94 G C 0.164 175.081 174.900 0.029 0.000 1.025 94 G CA 0.697 45.807 45.100 0.017 0.000 0.638 94 G HN 0.583 nan 8.290 nan 0.000 0.544 95 V N 0.104 120.025 119.914 0.010 0.000 2.381 95 V HA 0.442 4.562 4.120 0.000 0.000 0.257 95 V C 1.346 177.402 176.094 -0.063 0.000 1.057 95 V CA 0.392 62.704 62.300 0.020 0.000 1.013 95 V CB 0.815 32.645 31.823 0.011 0.000 1.069 95 V HN 0.366 nan 8.190 nan 0.000 0.484 96 R N 2.565 123.039 120.500 -0.043 0.000 2.432 96 R HA 0.324 4.664 4.340 0.000 0.000 0.260 96 R C -0.920 175.015 176.300 -0.609 0.000 0.935 96 R CA 0.061 55.944 56.100 -0.362 0.000 1.080 96 R CB 0.515 30.512 30.300 -0.504 0.000 1.155 96 R HN 0.707 nan 8.270 nan 0.000 0.531 97 Y N -1.381 118.845 120.300 -0.123 0.000 2.534 97 Y HA 0.370 4.920 4.550 0.000 0.000 0.345 97 Y C -0.273 175.597 175.900 -0.051 0.000 1.031 97 Y CA -0.973 57.083 58.100 -0.074 0.000 1.022 97 Y CB 1.502 39.946 38.460 -0.027 0.000 1.292 97 Y HN -0.078 nan 8.280 nan 0.000 0.459 98 H N 1.671 120.860 119.070 0.198 0.000 2.621 98 H HA 0.591 5.147 4.556 0.000 0.000 0.360 98 H C -1.078 174.322 175.328 0.119 0.000 1.163 98 H CA -1.063 55.076 56.048 0.153 0.000 1.194 98 H CB 2.307 32.133 29.762 0.108 0.000 1.649 98 H HN 0.596 nan 8.280 nan 0.000 0.532 99 I N 3.385 124.086 120.570 0.219 0.000 2.339 99 I HA 0.190 4.360 4.170 0.000 0.000 0.290 99 I C -0.719 175.400 176.117 0.003 0.000 0.994 99 I CA -0.787 60.564 61.300 0.085 0.000 1.191 99 I CB 0.746 38.761 38.000 0.026 0.000 1.343 99 I HN 0.312 nan 8.210 nan 0.000 0.458 100 V N 8.727 128.632 119.914 -0.015 0.000 2.400 100 V HA 0.126 4.246 4.120 0.000 0.000 0.263 100 V C 0.689 176.721 176.094 -0.103 0.000 1.026 100 V CA -0.300 61.946 62.300 -0.091 0.000 1.077 100 V CB -0.392 31.331 31.823 -0.166 0.000 1.054 100 V HN 0.653 nan 8.190 nan 0.000 0.477 101 R N 3.943 124.376 120.500 -0.111 0.000 2.590 101 R HA 0.372 4.712 4.340 0.000 0.000 0.274 101 R C 1.344 177.598 176.300 -0.076 0.000 1.061 101 R CA 0.643 56.699 56.100 -0.073 0.000 1.081 101 R CB 0.241 30.509 30.300 -0.054 0.000 0.984 101 R HN 0.989 nan 8.270 nan 0.000 0.448 102 G N 0.305 109.070 108.800 -0.058 0.000 2.238 102 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 102 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 102 G C -0.271 174.557 174.900 -0.119 0.000 0.996 102 G CA -0.052 45.005 45.100 -0.072 0.000 0.632 102 G HN 0.441 nan 8.290 nan 0.000 0.503 103 V N 0.119 119.930 119.914 -0.170 0.000 2.735 103 V HA 0.785 4.905 4.120 0.000 0.000 0.310 103 V C 0.800 176.776 176.094 -0.196 0.000 1.061 103 V CA -0.366 61.751 62.300 -0.305 0.000 0.913 103 V CB 1.043 32.523 31.823 -0.571 0.000 1.005 103 V HN 0.670 nan 8.190 nan 0.000 0.428 104 Y N 0.890 121.169 120.300 -0.035 0.000 2.877 104 Y HA -0.347 4.203 4.550 0.000 0.000 0.467 104 Y C 1.180 177.074 175.900 -0.010 0.000 1.186 104 Y CA 1.026 59.114 58.100 -0.021 0.000 2.562 104 Y CB -0.952 37.495 38.460 -0.022 0.000 1.217 104 Y HN 0.632 nan 8.280 nan 0.000 0.628 105 D N 1.225 121.743 120.400 0.196 0.000 2.342 105 D HA 0.336 4.976 4.640 0.000 0.000 0.221 105 D C 0.077 176.424 176.300 0.078 0.000 1.101 105 D CA 0.852 54.914 54.000 0.104 0.000 0.837 105 D CB 0.111 40.962 40.800 0.084 0.000 0.938 105 D HN 0.492 nan 8.370 nan 0.000 0.508 106 A N 1.049 123.911 122.820 0.069 0.000 2.807 106 A HA 0.574 4.894 4.320 0.000 0.000 0.307 106 A C 0.643 178.235 177.584 0.013 0.000 1.532 106 A CA -0.479 51.574 52.037 0.028 0.000 1.215 106 A CB -0.327 18.669 19.000 -0.006 0.000 1.127 106 A HN 0.134 nan 8.150 nan 0.000 0.543 107 A N 2.159 124.997 122.820 0.029 0.000 2.425 107 A HA 0.584 4.904 4.320 0.000 0.000 0.249 107 A C 1.121 178.721 177.584 0.026 0.000 1.084 107 A CA 0.255 52.306 52.037 0.023 0.000 0.781 107 A CB 0.028 19.045 19.000 0.027 0.000 1.019 107 A HN 1.257 nan 8.150 nan 0.000 0.490 108 G N 0.176 108.990 108.800 0.022 0.000 2.527 108 G HA2 0.415 4.375 3.960 0.000 0.000 0.279 108 G HA3 0.415 4.375 3.960 0.000 0.000 0.279 108 G C 0.095 175.032 174.900 0.060 0.000 1.374 108 G CA 0.185 45.312 45.100 0.044 0.000 1.053 108 G HN 1.086 nan 8.290 nan 0.000 0.539 109 V N -0.845 119.119 119.914 0.084 0.000 2.716 109 V HA 0.491 4.611 4.120 0.000 0.000 0.304 109 V C 0.231 176.340 176.094 0.026 0.000 1.053 109 V CA -0.931 61.407 62.300 0.063 0.000 0.984 109 V CB 1.565 33.437 31.823 0.081 0.000 1.021 109 V HN 0.678 nan 8.190 nan 0.000 0.467 110 K N 1.163 121.570 120.400 0.011 0.000 2.182 110 K HA 0.394 4.714 4.320 0.000 0.000 0.262 110 K C -0.371 176.222 176.600 -0.011 0.000 0.957 110 K CA -0.290 55.997 56.287 -0.001 0.000 0.842 110 K CB 0.820 33.319 32.500 -0.002 0.000 1.099 110 K HN 0.843 nan 8.250 nan 0.000 0.438 111 D N 0.701 121.092 120.400 -0.015 0.000 2.704 111 D HA -0.172 4.468 4.640 0.000 0.000 0.186 111 D C -0.384 175.895 176.300 -0.035 0.000 0.957 111 D CA 0.928 54.914 54.000 -0.022 0.000 1.011 111 D CB -0.405 40.383 40.800 -0.020 0.000 1.064 111 D HN 0.651 nan 8.370 nan 0.000 0.453 112 R N 1.244 121.717 120.500 -0.045 0.000 2.389 112 R HA 0.147 4.487 4.340 0.000 0.000 0.295 112 R C 1.365 177.629 176.300 -0.060 0.000 1.075 112 R CA 0.070 56.125 56.100 -0.076 0.000 1.005 112 R CB 0.557 30.780 30.300 -0.128 0.000 0.987 112 R HN -0.106 nan 8.270 nan 0.000 0.452 113 K N 3.102 123.464 120.400 -0.063 0.000 2.329 113 K HA 0.115 4.435 4.320 0.000 0.000 0.198 113 K C 0.106 176.677 176.600 -0.049 0.000 1.085 113 K CA 0.527 56.787 56.287 -0.045 0.000 0.961 113 K CB 0.417 32.895 32.500 -0.036 0.000 0.971 113 K HN 0.439 nan 8.250 nan 0.000 0.502 114 K N 1.979 122.335 120.400 -0.072 0.000 2.172 114 K HA 0.186 4.506 4.320 0.000 0.000 0.276 114 K C -0.354 176.199 176.600 -0.079 0.000 1.013 114 K CA -0.098 56.149 56.287 -0.066 0.000 0.913 114 K CB 1.253 33.713 32.500 -0.066 0.000 1.055 114 K HN 0.008 nan 8.250 nan 0.000 0.461 115 S N 1.691 117.374 115.700 -0.029 0.000 3.608 115 S HA -0.172 4.298 4.470 0.000 0.000 0.382 115 S C 0.996 175.616 174.600 0.033 0.000 0.945 115 S CA 0.593 58.800 58.200 0.012 0.000 1.256 115 S CB -1.016 62.197 63.200 0.021 0.000 0.913 115 S HN 0.685 nan 8.310 nan 0.000 0.518 116 R N 1.636 122.151 120.500 0.025 0.000 2.107 116 R HA -0.105 4.235 4.340 0.000 0.000 0.223 116 R C 2.510 178.880 176.300 0.116 0.000 1.138 116 R CA 1.451 57.582 56.100 0.053 0.000 0.900 116 R CB -0.857 29.458 30.300 0.024 0.000 0.814 116 R HN 0.517 nan 8.270 nan 0.000 0.437 117 S N 0.825 116.568 115.700 0.071 0.000 2.545 117 S HA -0.316 4.154 4.470 0.000 0.000 0.311 117 S C 1.612 176.258 174.600 0.078 0.000 1.239 117 S CA 2.304 60.539 58.200 0.058 0.000 1.200 117 S CB -0.336 62.890 63.200 0.042 0.000 1.217 117 S HN 0.333 nan 8.310 nan 0.000 0.441 118 K N -0.979 119.505 120.400 0.140 0.000 2.585 118 K HA -0.078 4.242 4.320 0.000 0.000 0.194 118 K C 0.119 176.694 176.600 -0.043 0.000 1.037 118 K CA 1.045 57.396 56.287 0.107 0.000 0.964 118 K CB -0.118 32.510 32.500 0.212 0.000 0.787 118 K HN 0.645 nan 8.250 nan 0.000 0.488 119 Y N -1.290 118.995 120.300 -0.025 0.000 2.863 119 Y HA 0.182 4.732 4.550 0.000 0.000 0.254 119 Y C 1.043 176.926 175.900 -0.028 0.000 1.124 119 Y CA -0.179 57.905 58.100 -0.026 0.000 1.203 119 Y CB 0.924 39.373 38.460 -0.018 0.000 1.269 119 Y HN 0.117 nan 8.280 nan 0.000 0.586 120 G N 0.435 109.275 108.800 0.068 0.000 2.205 120 G HA2 -0.345 3.615 3.960 0.000 0.000 0.269 120 G HA3 -0.345 3.615 3.960 0.000 0.000 0.269 120 G C 0.421 175.337 174.900 0.026 0.000 0.977 120 G CA 1.036 46.146 45.100 0.017 0.000 0.652 120 G HN 0.299 nan 8.290 nan 0.000 0.539 121 T N 1.278 115.864 114.554 0.053 0.000 2.834 121 T HA 0.442 4.792 4.350 0.000 0.000 0.298 121 T C 0.740 175.450 174.700 0.016 0.000 0.966 121 T CA 0.144 62.263 62.100 0.032 0.000 1.141 121 T CB 1.315 70.203 68.868 0.032 0.000 0.905 121 T HN 0.380 nan 8.240 nan 0.000 0.535 122 K N 2.145 122.549 120.400 0.007 0.000 2.286 122 K HA 0.116 4.436 4.320 0.000 0.000 0.256 122 K C 0.487 177.088 176.600 0.001 0.000 0.999 122 K CA -0.098 56.190 56.287 0.002 0.000 0.908 122 K CB 0.395 32.894 32.500 -0.001 0.000 0.981 122 K HN 0.439 nan 8.250 nan 0.000 0.500 123 K N 3.264 123.664 120.400 -0.000 0.000 2.316 123 K HA 0.156 4.476 4.320 0.000 0.000 0.289 123 K C -2.052 174.546 176.600 -0.003 0.000 1.070 123 K CA -1.545 54.741 56.287 -0.002 0.000 0.928 123 K CB 0.368 32.867 32.500 -0.002 0.000 1.039 123 K HN 0.325 nan 8.250 nan 0.000 0.480 124 P HA 0.071 nan 4.420 nan 0.000 0.280 124 P C -1.157 176.140 177.300 -0.005 0.000 1.278 124 P CA -0.374 62.723 63.100 -0.005 0.000 0.787 124 P CB 0.403 32.098 31.700 -0.008 0.000 1.163 125 K N -0.263 120.135 120.400 -0.005 0.000 2.395 125 K HA 0.293 4.613 4.320 0.000 0.000 0.247 125 K C 0.407 177.005 176.600 -0.005 0.000 0.973 125 K CA -0.281 56.004 56.287 -0.004 0.000 0.828 125 K CB 1.292 33.790 32.500 -0.003 0.000 1.272 125 K HN 0.201 nan 8.250 nan 0.000 0.439 126 E N 1.271 121.468 120.200 -0.004 0.000 2.175 126 E HA 0.286 4.636 4.350 0.000 0.000 0.195 126 E C 0.049 176.647 176.600 -0.004 0.000 0.934 126 E CA 0.789 57.186 56.400 -0.004 0.000 0.870 126 E CB -0.226 29.471 29.700 -0.005 0.000 0.838 126 E HN 0.746 nan 8.360 nan 0.000 0.474 127 A N 0.000 122.818 122.820 -0.003 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