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 2j00_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 0.000 177.300 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.100 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 -0.453 114.101 114.554 -0.000 0.000 2.734 6 T HA 0.183 4.533 4.350 -0.000 0.000 0.314 6 T C 1.445 176.145 174.700 -0.000 0.000 1.057 6 T CA -0.584 61.516 62.100 -0.000 0.000 1.047 6 T CB 0.681 69.548 68.868 -0.000 0.000 0.991 6 T HN 0.203 nan 8.240 nan 0.000 0.540 7 I N 1.501 122.071 120.570 -0.000 0.000 2.113 7 I HA -0.152 4.018 4.170 -0.000 0.000 0.238 7 I C 2.764 178.881 176.117 -0.000 0.000 1.070 7 I CA 1.333 62.633 61.300 -0.000 0.000 1.332 7 I CB -1.633 36.367 38.000 -0.000 0.000 1.044 7 I HN 0.820 nan 8.210 nan 0.000 0.402 8 N N 1.015 119.714 118.700 -0.000 0.000 2.069 8 N HA -0.264 4.476 4.740 -0.000 0.000 0.196 8 N C 1.797 177.307 175.510 -0.000 0.000 1.024 8 N CA 1.852 54.902 53.050 -0.000 0.000 0.869 8 N CB -0.061 38.426 38.487 -0.000 0.000 1.035 8 N HN 0.516 nan 8.380 nan 0.000 0.434 9 Q N 0.270 120.070 119.800 -0.000 0.000 2.061 9 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 9 Q C 2.448 178.448 176.000 -0.000 0.000 0.984 9 Q CA 1.029 56.832 55.803 -0.000 0.000 0.846 9 Q CB -0.181 28.557 28.738 -0.000 0.000 0.902 9 Q HN 0.428 nan 8.270 nan 0.000 0.421 10 L N 0.236 121.459 121.223 -0.000 0.000 2.042 10 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 10 L C 2.417 179.287 176.870 -0.000 0.000 1.076 10 L CA 0.883 55.723 54.840 -0.000 0.000 0.749 10 L CB -0.492 41.567 42.059 -0.000 0.000 0.893 10 L HN 0.124 nan 8.230 nan 0.000 0.432 11 V N -0.280 119.633 119.914 -0.000 0.000 2.252 11 V HA -0.332 3.788 4.120 -0.000 0.000 0.249 11 V C 2.559 178.652 176.094 -0.000 0.000 1.056 11 V CA 1.851 64.151 62.300 -0.000 0.000 1.022 11 V CB -0.589 31.234 31.823 -0.000 0.000 0.641 11 V HN 0.430 nan 8.190 nan 0.000 0.445 12 R N -0.192 120.308 120.500 -0.000 0.000 2.155 12 R HA -0.133 4.207 4.340 -0.000 0.000 0.215 12 R C 2.411 178.711 176.300 0.000 0.000 1.123 12 R CA 1.493 57.593 56.100 0.000 0.000 0.882 12 R CB -0.527 29.773 30.300 0.000 0.000 0.789 12 R HN 0.255 nan 8.270 nan 0.000 0.452 13 K N -0.345 120.055 120.400 0.000 0.000 1.971 13 K HA -0.038 4.282 4.320 -0.000 0.000 0.221 13 K C 0.681 177.281 176.600 -0.000 0.000 1.050 13 K CA 1.590 57.877 56.287 0.000 0.000 0.967 13 K CB -0.792 31.708 32.500 -0.000 0.000 0.733 13 K HN 0.624 nan 8.250 nan 0.000 0.445 14 G N -0.266 108.534 108.800 -0.000 0.000 2.690 14 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 14 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 14 G C -1.182 173.718 174.900 -0.000 0.000 1.277 14 G CA -0.659 44.441 45.100 -0.000 0.000 0.799 14 G HN 0.133 nan 8.290 nan 0.000 0.613 15 R N 0.389 120.889 120.500 -0.000 0.000 2.641 15 R HA 0.365 4.705 4.340 -0.000 0.000 0.269 15 R C 0.554 176.854 176.300 -0.000 0.000 1.074 15 R CA -0.251 55.848 56.100 -0.001 0.000 1.133 15 R CB 0.891 31.191 30.300 -0.001 0.000 1.029 15 R HN 0.790 nan 8.270 nan 0.000 0.488 16 E N 1.944 122.144 120.200 -0.000 0.000 2.151 16 E HA 0.095 4.445 4.350 -0.000 0.000 0.275 16 E C -0.681 175.919 176.600 -0.001 0.000 0.936 16 E CA -0.744 55.655 56.400 -0.000 0.000 0.777 16 E CB 0.993 30.693 29.700 -0.000 0.000 1.108 16 E HN 0.022 nan 8.360 nan 0.000 0.401 17 K N 3.801 124.200 120.400 -0.000 0.000 2.368 17 K HA 0.024 4.344 4.320 -0.000 0.000 0.282 17 K C 1.194 177.794 176.600 -0.001 0.000 1.035 17 K CA 0.108 56.395 56.287 -0.001 0.000 0.973 17 K CB 1.224 33.724 32.500 -0.001 0.000 0.957 17 K HN 0.551 nan 8.250 nan 0.000 0.474 18 V N 2.534 122.447 119.914 -0.001 0.000 2.215 18 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 18 V C 0.716 176.809 176.094 -0.001 0.000 1.047 18 V CA 1.345 63.645 62.300 -0.001 0.000 0.999 18 V CB -0.835 30.987 31.823 -0.002 0.000 0.635 18 V HN 1.091 nan 8.190 nan 0.000 0.450 19 R N 0.772 121.272 120.500 -0.001 0.000 1.449 19 R HA -0.109 4.231 4.340 -0.000 0.000 0.409 19 R C -0.429 175.871 176.300 -0.000 0.000 1.293 19 R CA 0.639 56.739 56.100 -0.000 0.000 1.031 19 R CB -0.527 29.773 30.300 0.001 0.000 3.144 19 R HN 0.961 nan 8.270 nan 0.000 0.495 20 K N 3.430 123.829 120.400 -0.001 0.000 2.185 20 K HA 0.507 4.827 4.320 -0.000 0.000 0.240 20 K C -0.752 175.848 176.600 -0.000 0.000 0.983 20 K CA -0.779 55.507 56.287 -0.002 0.000 0.873 20 K CB 1.221 33.718 32.500 -0.004 0.000 1.118 20 K HN 0.280 nan 8.250 nan 0.000 0.441 21 K N 0.424 120.825 120.400 0.001 0.000 2.098 21 K HA 0.165 4.485 4.320 -0.000 0.000 0.261 21 K C -0.230 176.371 176.600 0.002 0.000 0.987 21 K CA -0.481 55.809 56.287 0.005 0.000 0.916 21 K CB 1.263 33.767 32.500 0.008 0.000 1.039 21 K HN 0.663 nan 8.250 nan 0.000 0.455 22 S N 1.676 117.381 115.700 0.007 0.000 2.443 22 S HA 0.002 4.472 4.470 -0.000 0.000 0.284 22 S C 0.805 175.404 174.600 -0.001 0.000 1.206 22 S CA -0.281 57.921 58.200 0.004 0.000 1.074 22 S CB 0.029 63.237 63.200 0.015 0.000 0.963 22 S HN 0.614 nan 8.310 nan 0.000 0.501 23 K N 3.609 123.997 120.400 -0.020 0.000 2.589 23 K HA 0.058 4.378 4.320 -0.000 0.000 0.195 23 K C -0.527 176.031 176.600 -0.071 0.000 1.040 23 K CA 0.520 56.782 56.287 -0.041 0.000 0.950 23 K CB 0.020 32.490 32.500 -0.050 0.000 0.781 23 K HN 0.541 nan 8.250 nan 0.000 0.486 24 V N 2.062 121.955 119.914 -0.035 0.000 2.795 24 V HA 0.107 4.227 4.120 -0.000 0.000 0.272 24 V C -2.691 173.477 176.094 0.123 0.000 1.130 24 V CA -1.152 61.135 62.300 -0.022 0.000 0.931 24 V CB 1.964 33.715 31.823 -0.119 0.000 1.062 24 V HN 0.119 nan 8.190 nan 0.000 0.476 25 P HA 0.335 nan 4.420 nan 0.000 0.251 25 P C 0.095 177.456 177.300 0.101 0.000 1.718 25 P CA -0.135 63.046 63.100 0.135 0.000 1.119 25 P CB 1.269 33.054 31.700 0.143 0.000 1.762 26 A N 4.864 127.735 122.820 0.085 0.000 2.640 26 A HA 0.337 4.657 4.320 -0.000 0.000 0.282 26 A C 0.673 178.208 177.584 -0.081 0.000 1.357 26 A CA -0.218 51.825 52.037 0.011 0.000 0.946 26 A CB -0.505 18.550 19.000 0.092 0.000 1.065 26 A HN 0.377 nan 8.150 nan 0.000 0.541 27 L N -2.014 119.124 121.223 -0.141 0.000 5.699 27 L HA -0.210 4.130 4.340 -0.000 0.000 0.276 27 L C 0.572 177.395 176.870 -0.078 0.000 1.125 27 L CA 1.055 55.803 54.840 -0.153 0.000 1.287 27 L CB -1.214 40.735 42.059 -0.184 0.000 2.083 27 L HN 0.654 nan 8.230 nan 0.000 0.864 28 K N 1.467 121.827 120.400 -0.066 0.000 2.141 28 K HA -0.022 4.298 4.320 -0.000 0.000 0.218 28 K C 1.067 177.647 176.600 -0.034 0.000 1.124 28 K CA 0.932 57.195 56.287 -0.039 0.000 1.450 28 K CB -1.389 31.093 32.500 -0.030 0.000 0.906 28 K HN 0.843 nan 8.250 nan 0.000 0.364 29 G N 1.402 110.182 108.800 -0.033 0.000 2.098 29 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.252 29 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.252 29 G C 0.032 174.904 174.900 -0.045 0.000 0.785 29 G CA 0.404 45.482 45.100 -0.036 0.000 1.123 29 G HN 0.674 nan 8.290 nan 0.000 0.375 30 A N 2.458 125.247 122.820 -0.052 0.000 2.288 30 A HA 0.809 5.129 4.320 -0.000 0.000 0.320 30 A C -0.298 177.203 177.584 -0.138 0.000 1.217 30 A CA -1.289 50.714 52.037 -0.057 0.000 0.840 30 A CB 1.287 20.277 19.000 -0.018 0.000 1.179 30 A HN 0.214 nan 8.150 nan 0.000 0.504 31 P HA -0.116 nan 4.420 nan 0.000 0.218 31 P C -0.341 176.331 177.300 -1.047 0.000 1.154 31 P CA 1.678 64.423 63.100 -0.590 0.000 0.872 31 P CB -0.027 31.453 31.700 -0.366 0.000 0.790 32 F N -4.224 115.750 119.950 0.039 0.000 2.711 32 F HA 0.599 5.126 4.527 -0.000 0.000 0.313 32 F C 0.072 175.896 175.800 0.040 0.000 1.141 32 F CA -1.098 56.933 58.000 0.051 0.000 0.941 32 F CB 1.337 40.369 39.000 0.052 0.000 1.349 32 F HN -0.546 nan 8.300 nan 0.000 0.464 33 R N 0.941 121.585 120.500 0.240 0.000 2.621 33 R HA 0.539 4.879 4.340 -0.000 0.000 0.284 33 R C -1.054 175.320 176.300 0.124 0.000 0.998 33 R CA -0.701 55.470 56.100 0.118 0.000 0.895 33 R CB 2.133 32.442 30.300 0.015 0.000 1.195 33 R HN 0.780 nan 8.270 nan 0.000 0.450 34 R N 1.399 121.957 120.500 0.096 0.000 2.541 34 R HA 0.792 5.132 4.340 -0.000 0.000 0.263 34 R C -0.703 175.598 176.300 0.002 0.000 1.112 34 R CA 0.003 56.147 56.100 0.072 0.000 1.170 34 R CB 1.186 31.488 30.300 0.002 0.000 1.167 34 R HN 0.820 nan 8.270 nan 0.000 0.582 35 G N -0.175 108.608 108.800 -0.029 0.000 2.328 35 G HA2 0.238 4.198 3.960 -0.000 0.000 0.299 35 G HA3 0.238 4.198 3.960 -0.000 0.000 0.299 35 G C -1.864 173.012 174.900 -0.040 0.000 1.435 35 G CA -0.819 44.259 45.100 -0.036 0.000 0.865 35 G HN 0.468 nan 8.290 nan 0.000 0.601 36 V N -0.264 119.624 119.914 -0.045 0.000 2.539 36 V HA 0.374 4.494 4.120 -0.000 0.000 0.292 36 V C 0.584 176.647 176.094 -0.052 0.000 1.045 36 V CA -0.661 61.609 62.300 -0.049 0.000 0.945 36 V CB 1.536 33.320 31.823 -0.065 0.000 0.993 36 V HN 0.971 nan 8.190 nan 0.000 0.464 37 C N 3.448 122.722 119.300 -0.044 0.000 2.492 37 C HA 0.155 4.615 4.460 -0.000 0.000 0.362 37 C C 2.130 177.064 174.990 -0.093 0.000 1.207 37 C CA 0.192 59.186 59.018 -0.041 0.000 1.626 37 C CB -0.817 26.920 27.740 -0.005 0.000 2.239 37 C HN 1.083 nan 8.230 nan 0.000 0.547 38 T N 2.383 116.882 114.554 -0.092 0.000 2.777 38 T HA -0.008 4.342 4.350 -0.000 0.000 0.266 38 T C 0.613 175.258 174.700 -0.093 0.000 1.040 38 T CA 1.493 63.517 62.100 -0.126 0.000 1.141 38 T CB 0.155 68.972 68.868 -0.086 0.000 0.868 38 T HN 0.539 nan 8.240 nan 0.000 0.444 39 V N 0.182 120.070 119.914 -0.044 0.000 3.147 39 V HA 0.603 4.723 4.120 -0.000 0.000 0.306 39 V C -1.128 174.969 176.094 0.005 0.000 1.209 39 V CA -0.993 61.298 62.300 -0.015 0.000 1.023 39 V CB 2.476 34.294 31.823 -0.008 0.000 1.059 39 V HN -0.050 nan 8.190 nan 0.000 0.435 40 V N 3.106 123.034 119.914 0.023 0.000 2.454 40 V HA 0.432 4.552 4.120 -0.000 0.000 0.267 40 V C 0.275 176.391 176.094 0.037 0.000 0.993 40 V CA -0.268 62.054 62.300 0.037 0.000 0.836 40 V CB 1.067 32.937 31.823 0.078 0.000 1.055 40 V HN 0.883 nan 8.190 nan 0.000 0.452 41 R N 1.864 122.377 120.500 0.022 0.000 2.417 41 R HA 0.615 4.955 4.340 -0.000 0.000 0.189 41 R C -0.206 176.104 176.300 0.018 0.000 1.249 41 R CA 0.126 56.239 56.100 0.022 0.000 1.171 41 R CB 1.311 31.621 30.300 0.017 0.000 2.071 41 R HN 0.476 nan 8.270 nan 0.000 0.537 42 T N 1.423 115.987 114.554 0.018 0.000 3.867 42 T HA 0.209 4.559 4.350 -0.000 0.000 0.308 42 T C -0.343 174.370 174.700 0.021 0.000 0.716 42 T CA -0.410 61.700 62.100 0.018 0.000 1.031 42 T CB -0.296 68.584 68.868 0.019 0.000 1.062 42 T HN 0.420 nan 8.240 nan 0.000 0.482 43 V N 2.795 122.724 119.914 0.025 0.000 3.751 43 V HA 0.929 5.049 4.120 -0.000 0.000 0.274 43 V C 0.464 176.568 176.094 0.016 0.000 0.960 43 V CA 0.359 62.669 62.300 0.018 0.000 0.960 43 V CB 0.789 32.621 31.823 0.015 0.000 1.244 43 V HN 0.992 nan 8.190 nan 0.000 0.417 44 T N -2.200 112.358 114.554 0.007 0.000 2.876 44 T HA 0.703 5.052 4.350 -0.000 0.000 0.289 44 T C -2.691 172.005 174.700 -0.007 0.000 1.014 44 T CA -1.778 60.324 62.100 0.004 0.000 0.986 44 T CB 1.220 70.090 68.868 0.004 0.000 1.021 44 T HN 0.768 nan 8.240 nan 0.000 0.458 45 P HA 0.123 nan 4.420 nan 0.000 0.273 45 P C 0.029 177.316 177.300 -0.022 0.000 1.237 45 P CA -0.389 62.698 63.100 -0.021 0.000 0.813 45 P CB 0.507 32.200 31.700 -0.013 0.000 0.930 46 K N 0.612 120.996 120.400 -0.028 0.000 2.651 46 K HA 0.157 4.477 4.320 -0.000 0.000 0.283 46 K C 1.530 178.120 176.600 -0.017 0.000 1.018 46 K CA -0.619 55.654 56.287 -0.023 0.000 1.127 46 K CB 0.096 32.578 32.500 -0.030 0.000 1.501 46 K HN 0.185 nan 8.250 nan 0.000 0.608 47 K N -0.091 120.299 120.400 -0.016 0.000 2.170 47 K HA -0.222 4.098 4.320 -0.000 0.000 0.217 47 K C -1.103 175.491 176.600 -0.009 0.000 0.877 47 K CA 2.653 58.933 56.287 -0.012 0.000 0.997 47 K CB -0.980 31.513 32.500 -0.012 0.000 0.964 47 K HN 0.513 nan 8.250 nan 0.000 0.519 48 P HA 0.207 nan 4.420 nan 0.000 0.291 48 P C -1.124 176.174 177.300 -0.005 0.000 1.388 48 P CA -0.004 63.092 63.100 -0.006 0.000 1.061 48 P CB 0.309 32.006 31.700 -0.005 0.000 1.534 49 N N -0.342 118.353 118.700 -0.007 0.000 2.483 49 N HA 0.476 5.216 4.740 -0.000 0.000 0.285 49 N C -0.834 174.675 175.510 -0.002 0.000 1.210 49 N CA -0.626 52.422 53.050 -0.004 0.000 0.931 49 N CB 1.215 39.697 38.487 -0.008 0.000 1.220 49 N HN -0.180 nan 8.380 nan 0.000 0.542 50 S N 0.068 115.769 115.700 0.003 0.000 2.572 50 S HA 0.804 5.274 4.470 -0.000 0.000 0.274 50 S C -1.499 173.108 174.600 0.011 0.000 1.150 50 S CA -0.232 57.971 58.200 0.006 0.000 0.944 50 S CB 0.973 64.177 63.200 0.006 0.000 1.071 50 S HN 0.858 nan 8.310 nan 0.000 0.479 51 A N 3.321 126.149 122.820 0.013 0.000 2.330 51 A HA 0.477 4.797 4.320 -0.000 0.000 0.294 51 A C -2.098 175.500 177.584 0.023 0.000 1.004 51 A CA -0.730 51.320 52.037 0.021 0.000 0.569 51 A CB -0.016 19.000 19.000 0.027 0.000 1.464 51 A HN 0.909 nan 8.150 nan 0.000 0.565 52 L N 0.929 122.171 121.223 0.031 0.000 2.784 52 L HA 0.356 4.696 4.340 -0.000 0.000 0.241 52 L C 0.113 177.011 176.870 0.047 0.000 1.352 52 L CA -0.756 54.104 54.840 0.032 0.000 0.911 52 L CB 0.454 42.529 42.059 0.027 0.000 1.227 52 L HN 0.613 nan 8.230 nan 0.000 0.501 53 R N 1.167 121.709 120.500 0.069 0.000 2.619 53 R HA 0.009 4.349 4.340 -0.000 0.000 0.268 53 R C -0.144 176.226 176.300 0.118 0.000 0.990 53 R CA 0.347 56.537 56.100 0.150 0.000 1.092 53 R CB 0.003 30.397 30.300 0.155 0.000 0.935 53 R HN 0.039 nan 8.270 nan 0.000 0.415 54 K N 1.637 122.082 120.400 0.075 0.000 2.253 54 K HA 0.367 4.687 4.320 -0.000 0.000 0.277 54 K C -0.751 175.813 176.600 -0.061 0.000 1.053 54 K CA -0.276 55.963 56.287 -0.081 0.000 0.892 54 K CB 1.239 33.562 32.500 -0.295 0.000 1.102 54 K HN 0.237 nan 8.250 nan 0.000 0.469 55 V N 1.090 121.002 119.914 -0.002 0.000 2.960 55 V HA 0.888 5.008 4.120 -0.000 0.000 0.315 55 V C -0.734 175.356 176.094 -0.007 0.000 1.087 55 V CA -1.188 61.131 62.300 0.032 0.000 0.982 55 V CB 2.049 33.916 31.823 0.074 0.000 1.039 55 V HN 0.749 nan 8.190 nan 0.000 0.437 56 A N 2.425 125.247 122.820 0.003 0.000 2.427 56 A HA 0.696 5.016 4.320 -0.000 0.000 0.298 56 A C -0.764 176.827 177.584 0.013 0.000 1.036 56 A CA -0.786 51.253 52.037 0.004 0.000 0.701 56 A CB 1.274 20.272 19.000 -0.003 0.000 1.250 56 A HN 0.756 nan 8.150 nan 0.000 0.412 57 K N 0.762 121.165 120.400 0.006 0.000 2.185 57 K HA 0.609 4.929 4.320 -0.000 0.000 0.271 57 K C -0.883 175.709 176.600 -0.013 0.000 1.013 57 K CA -0.353 55.934 56.287 0.000 0.000 0.943 57 K CB 1.588 34.084 32.500 -0.006 0.000 0.998 57 K HN 0.394 nan 8.250 nan 0.000 0.468 58 V N 2.526 122.429 119.914 -0.018 0.000 2.686 58 V HA 0.256 4.376 4.120 -0.000 0.000 0.306 58 V C -0.653 175.424 176.094 -0.028 0.000 1.065 58 V CA -0.963 61.320 62.300 -0.027 0.000 0.894 58 V CB 1.748 33.557 31.823 -0.024 0.000 1.004 58 V HN 0.638 nan 8.190 nan 0.000 0.424 59 R N 4.622 125.102 120.500 -0.033 0.000 2.242 59 R HA 0.448 4.788 4.340 -0.000 0.000 0.334 59 R C -0.545 175.748 176.300 -0.012 0.000 1.071 59 R CA -0.178 55.910 56.100 -0.021 0.000 0.922 59 R CB 0.024 30.303 30.300 -0.036 0.000 1.023 59 R HN 0.526 nan 8.270 nan 0.000 0.458 60 L N 2.994 124.225 121.223 0.013 0.000 2.468 60 L HA 0.217 4.557 4.340 -0.000 0.000 0.254 60 L C 2.049 178.922 176.870 0.006 0.000 1.171 60 L CA 0.226 55.066 54.840 0.000 0.000 0.809 60 L CB 0.473 42.528 42.059 -0.008 0.000 1.155 60 L HN 0.917 nan 8.230 nan 0.000 0.473 61 T N -1.856 112.689 114.554 -0.015 0.000 2.607 61 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 61 T C 1.216 175.917 174.700 0.002 0.000 1.049 61 T CA 1.556 63.647 62.100 -0.015 0.000 1.162 61 T CB -0.736 68.118 68.868 -0.022 0.000 0.863 61 T HN 0.581 nan 8.240 nan 0.000 0.424 62 S N 1.460 117.152 115.700 -0.014 0.000 3.150 62 S HA 0.375 4.845 4.470 -0.000 0.000 0.252 62 S C 1.724 176.423 174.600 0.165 0.000 1.061 62 S CA 0.129 58.329 58.200 0.001 0.000 1.201 62 S CB -1.491 61.600 63.200 -0.182 0.000 0.905 62 S HN 1.240 nan 8.310 nan 0.000 0.498 63 G N -0.086 108.788 108.800 0.122 0.000 2.219 63 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.271 63 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.271 63 G C -0.023 174.982 174.900 0.175 0.000 0.991 63 G CA 0.686 45.862 45.100 0.126 0.000 0.685 63 G HN 0.601 nan 8.290 nan 0.000 0.531 64 Y N 0.048 120.326 120.300 -0.036 0.000 2.316 64 Y HA 0.594 5.144 4.550 -0.000 0.000 0.324 64 Y C 0.733 176.600 175.900 -0.055 0.000 1.267 64 Y CA -0.996 57.078 58.100 -0.044 0.000 1.311 64 Y CB 1.160 39.586 38.460 -0.057 0.000 1.267 64 Y HN 0.234 nan 8.280 nan 0.000 0.516 65 E N 1.986 122.203 120.200 0.029 0.000 2.281 65 E HA 0.608 4.957 4.350 -0.000 0.000 0.266 65 E C -1.951 174.643 176.600 -0.010 0.000 0.893 65 E CA -0.615 55.782 56.400 -0.005 0.000 0.798 65 E CB 1.259 30.939 29.700 -0.033 0.000 1.245 65 E HN 0.466 nan 8.360 nan 0.000 0.410 66 V N 0.335 120.241 119.914 -0.014 0.000 3.188 66 V HA 0.672 4.792 4.120 -0.000 0.000 0.305 66 V C -0.181 175.922 176.094 0.014 0.000 1.232 66 V CA -0.814 61.486 62.300 0.000 0.000 1.043 66 V CB 1.430 33.231 31.823 -0.036 0.000 1.068 66 V HN 0.674 nan 8.190 nan 0.000 0.439 67 T N 0.365 114.959 114.554 0.068 0.000 2.832 67 T HA 0.820 5.170 4.350 -0.000 0.000 0.296 67 T C 0.008 174.788 174.700 0.134 0.000 0.968 67 T CA 0.272 62.419 62.100 0.079 0.000 1.107 67 T CB 0.953 69.867 68.868 0.077 0.000 0.916 67 T HN 1.951 nan 8.240 nan 0.000 0.517 68 A N 2.804 125.684 122.820 0.101 0.000 2.401 68 A HA 0.663 4.983 4.320 -0.000 0.000 0.310 68 A C -1.095 176.550 177.584 0.101 0.000 1.075 68 A CA -0.991 51.126 52.037 0.133 0.000 0.746 68 A CB 1.182 20.243 19.000 0.101 0.000 1.277 68 A HN 0.842 nan 8.150 nan 0.000 0.425 69 Y N 0.884 121.119 120.300 -0.109 0.000 2.334 69 Y HA 0.664 5.214 4.550 -0.000 0.000 0.325 69 Y C -0.687 175.130 175.900 -0.138 0.000 1.308 69 Y CA -0.849 57.132 58.100 -0.199 0.000 1.389 69 Y CB 0.883 39.071 38.460 -0.455 0.000 1.328 69 Y HN 0.490 nan 8.280 nan 0.000 0.532 70 I N 4.547 124.493 120.570 -1.040 0.000 2.478 70 I HA 0.401 4.571 4.170 -0.000 0.000 0.287 70 I C -2.447 173.063 176.117 -1.012 0.000 1.042 70 I CA -2.065 58.786 61.300 -0.748 0.000 1.067 70 I CB 1.663 39.326 38.000 -0.562 0.000 1.233 70 I HN 0.473 nan 8.210 nan 0.000 0.431 71 P HA 0.417 nan 4.420 nan 0.000 0.289 71 P C 0.351 177.430 177.300 -0.370 0.000 1.299 71 P CA -0.053 62.781 63.100 -0.443 0.000 0.766 71 P CB 0.397 31.765 31.700 -0.553 0.000 1.226 72 G N -0.249 108.384 108.800 -0.279 0.000 2.750 72 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.333 72 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.333 72 G C -0.713 174.184 174.900 -0.004 0.000 1.363 72 G CA -0.364 44.724 45.100 -0.020 0.000 0.919 72 G HN 0.594 nan 8.290 nan 0.000 0.559 73 E N 0.692 120.929 120.200 0.062 0.000 2.289 73 E HA 0.479 4.829 4.350 -0.000 0.000 0.278 73 E C 0.935 177.569 176.600 0.055 0.000 1.032 73 E CA 0.261 56.692 56.400 0.052 0.000 0.854 73 E CB 0.830 30.569 29.700 0.065 0.000 1.046 73 E HN 1.756 nan 8.360 nan 0.000 0.409 74 G N 2.440 111.281 108.800 0.069 0.000 2.953 74 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.421 74 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.421 74 G C -0.281 174.735 174.900 0.194 0.000 1.531 74 G CA 0.247 45.424 45.100 0.129 0.000 0.971 74 G HN 0.898 nan 8.290 nan 0.000 0.558 75 H N -1.199 117.854 119.070 -0.029 0.000 3.352 75 H HA 0.486 5.042 4.556 -0.000 0.000 0.276 75 H C -0.076 175.239 175.328 -0.022 0.000 1.564 75 H CA 0.070 56.097 56.048 -0.036 0.000 1.210 75 H CB 0.332 30.056 29.762 -0.063 0.000 1.876 75 H HN 1.421 nan 8.280 nan 0.000 0.800 76 N N 0.668 119.041 118.700 -0.546 0.000 2.528 76 N HA 0.140 4.880 4.740 -0.000 0.000 0.266 76 N C -1.283 174.075 175.510 -0.253 0.000 1.528 76 N CA -0.247 52.529 53.050 -0.456 0.000 0.959 76 N CB -0.327 38.053 38.487 -0.178 0.000 1.430 76 N HN 0.445 nan 8.380 nan 0.000 0.511 77 L N 0.744 121.862 121.223 -0.175 0.000 2.312 77 L HA 0.457 4.797 4.340 -0.000 0.000 0.281 77 L C 0.339 177.232 176.870 0.038 0.000 1.070 77 L CA -0.378 54.496 54.840 0.057 0.000 0.805 77 L CB 1.410 43.587 42.059 0.196 0.000 1.174 77 L HN 0.109 nan 8.230 nan 0.000 0.434 78 Q N 0.910 120.732 119.800 0.037 0.000 2.378 78 Q HA 0.167 4.507 4.340 -0.000 0.000 0.276 78 Q C 0.348 176.394 176.000 0.076 0.000 1.083 78 Q CA -0.731 55.102 55.803 0.050 0.000 0.856 78 Q CB 2.126 30.888 28.738 0.040 0.000 1.383 78 Q HN 0.542 nan 8.270 nan 0.000 0.458 79 E N -0.080 120.183 120.200 0.105 0.000 2.394 79 E HA -0.237 4.113 4.350 -0.000 0.000 0.202 79 E C -0.097 176.525 176.600 0.036 0.000 1.029 79 E CA 1.320 57.783 56.400 0.105 0.000 0.855 79 E CB 0.152 29.966 29.700 0.189 0.000 0.770 79 E HN 0.436 nan 8.360 nan 0.000 0.527 80 H N -1.570 117.501 119.070 0.001 0.000 2.750 80 H HA 0.277 4.833 4.556 -0.000 0.000 0.239 80 H C -1.058 174.266 175.328 -0.005 0.000 1.210 80 H CA -0.328 55.718 56.048 -0.004 0.000 0.936 80 H CB 0.940 30.698 29.762 -0.008 0.000 2.074 80 H HN -0.133 nan 8.280 nan 0.000 0.622 81 S N 1.105 116.848 115.700 0.072 0.000 2.499 81 S HA 0.249 4.719 4.470 -0.000 0.000 0.275 81 S C 0.448 175.064 174.600 0.027 0.000 1.257 81 S CA -0.618 57.612 58.200 0.050 0.000 1.050 81 S CB 1.201 64.431 63.200 0.049 0.000 0.937 81 S HN 0.086 nan 8.310 nan 0.000 0.490 82 V N 4.365 124.287 119.914 0.014 0.000 2.715 82 V HA 0.415 4.535 4.120 -0.000 0.000 0.299 82 V C 0.379 176.498 176.094 0.041 0.000 1.054 82 V CA -0.030 62.254 62.300 -0.027 0.000 1.077 82 V CB 1.034 32.791 31.823 -0.109 0.000 0.972 82 V HN 0.655 nan 8.190 nan 0.000 0.484 83 V N 4.589 124.538 119.914 0.058 0.000 3.216 83 V HA 0.459 4.579 4.120 -0.000 0.000 0.302 83 V C -1.071 175.177 176.094 0.256 0.000 1.286 83 V CA -0.666 61.741 62.300 0.179 0.000 1.048 83 V CB 2.582 34.463 31.823 0.098 0.000 1.081 83 V HN 0.729 nan 8.190 nan 0.000 0.442 84 L N 3.222 124.606 121.223 0.268 0.000 2.287 84 L HA 0.602 4.942 4.340 -0.000 0.000 0.287 84 L C -1.097 175.855 176.870 0.138 0.000 1.022 84 L CA -0.629 54.336 54.840 0.210 0.000 0.814 84 L CB 1.408 43.494 42.059 0.045 0.000 1.217 84 L HN 0.550 nan 8.230 nan 0.000 0.420 85 I N 4.992 125.661 120.570 0.165 0.000 2.342 85 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 85 I C 1.103 177.418 176.117 0.331 0.000 1.010 85 I CA 0.363 61.775 61.300 0.187 0.000 1.308 85 I CB 1.412 39.459 38.000 0.078 0.000 1.400 85 I HN 0.614 nan 8.210 nan 0.000 0.488 86 R N 4.888 125.613 120.500 0.375 0.000 2.175 86 R HA 0.255 4.595 4.340 -0.000 0.000 0.202 86 R C 0.404 176.906 176.300 0.337 0.000 1.018 86 R CA 0.798 57.196 56.100 0.497 0.000 1.029 86 R CB 0.248 30.795 30.300 0.411 0.000 0.959 86 R HN 0.833 nan 8.270 nan 0.000 0.480 87 G N -0.225 108.802 108.800 0.378 0.000 2.929 87 G HA2 0.012 3.972 3.960 -0.000 0.000 0.335 87 G HA3 0.012 3.972 3.960 -0.000 0.000 0.335 87 G C -0.313 174.666 174.900 0.132 0.000 1.054 87 G CA -0.231 45.032 45.100 0.271 0.000 1.067 87 G HN 0.641 nan 8.290 nan 0.000 0.472 88 G N 1.655 110.558 108.800 0.171 0.000 2.152 88 G HA2 0.750 4.710 3.960 -0.000 0.000 0.290 88 G HA3 0.750 4.710 3.960 -0.000 0.000 0.290 88 G C -0.046 175.002 174.900 0.246 0.000 1.307 88 G CA -0.025 45.191 45.100 0.193 0.000 1.289 88 G HN 1.376 nan 8.290 nan 0.000 0.612 89 R N 0.108 120.622 120.500 0.023 0.000 2.756 89 R HA 0.375 4.715 4.340 -0.000 0.000 0.264 89 R C -0.291 176.023 176.300 0.023 0.000 1.026 89 R CA -0.307 55.770 56.100 -0.038 0.000 1.121 89 R CB 0.651 30.903 30.300 -0.080 0.000 0.999 89 R HN 0.172 nan 8.270 nan 0.000 0.449 90 V N 2.029 121.885 119.914 -0.097 0.000 2.622 90 V HA 0.119 4.239 4.120 -0.000 0.000 0.296 90 V C 0.137 176.144 176.094 -0.145 0.000 1.174 90 V CA -0.817 61.376 62.300 -0.179 0.000 1.391 90 V CB -0.187 31.351 31.823 -0.474 0.000 1.553 90 V HN 0.783 nan 8.190 nan 0.000 0.581 91 K N 2.476 122.829 120.400 -0.079 0.000 1.819 91 K HA -0.162 4.158 4.320 -0.000 0.000 0.222 91 K C 0.469 177.026 176.600 -0.072 0.000 1.205 91 K CA 1.375 57.624 56.287 -0.064 0.000 1.441 91 K CB -0.819 31.657 32.500 -0.040 0.000 0.860 91 K HN 0.680 nan 8.250 nan 0.000 0.354 92 D N 1.410 121.759 120.400 -0.085 0.000 4.276 92 D HA 0.001 4.641 4.640 -0.000 0.000 0.222 92 D C -1.291 174.957 176.300 -0.087 0.000 0.458 92 D CA -0.140 53.813 54.000 -0.079 0.000 0.660 92 D CB -0.264 40.483 40.800 -0.088 0.000 1.643 92 D HN 0.306 nan 8.370 nan 0.000 0.106 93 L N 1.643 122.806 121.223 -0.100 0.000 2.441 93 L HA 0.550 4.890 4.340 -0.000 0.000 0.270 93 L C -2.470 174.362 176.870 -0.063 0.000 0.973 93 L CA -1.702 53.086 54.840 -0.085 0.000 0.842 93 L CB 1.982 43.967 42.059 -0.123 0.000 1.239 93 L HN -0.186 nan 8.230 nan 0.000 0.406 94 P HA 0.209 nan 4.420 nan 0.000 0.267 94 P C 0.803 178.092 177.300 -0.018 0.000 1.205 94 P CA 0.706 63.790 63.100 -0.028 0.000 0.765 94 P CB 1.187 32.876 31.700 -0.018 0.000 0.828 95 G N 1.824 110.616 108.800 -0.013 0.000 3.079 95 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.214 95 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.214 95 G C 0.069 174.981 174.900 0.021 0.000 1.335 95 G CA -0.092 45.015 45.100 0.011 0.000 0.822 95 G HN 0.535 nan 8.290 nan 0.000 0.545 96 V N 2.326 122.242 119.914 0.002 0.000 2.546 96 V HA 0.137 4.257 4.120 -0.000 0.000 0.279 96 V C 1.515 177.587 176.094 -0.036 0.000 0.968 96 V CA 1.807 64.110 62.300 0.006 0.000 1.157 96 V CB 0.188 31.968 31.823 -0.071 0.000 0.938 96 V HN 0.535 nan 8.190 nan 0.000 0.464 97 R N 3.148 123.640 120.500 -0.013 0.000 2.565 97 R HA 0.320 4.660 4.340 -0.000 0.000 0.347 97 R C -1.088 174.846 176.300 -0.611 0.000 1.010 97 R CA -0.068 55.839 56.100 -0.322 0.000 1.126 97 R CB 0.723 30.733 30.300 -0.485 0.000 1.331 97 R HN 0.705 nan 8.270 nan 0.000 0.552 98 Y N -1.460 118.880 120.300 0.067 0.000 2.519 98 Y HA 0.338 4.888 4.550 -0.000 0.000 0.336 98 Y C -0.271 175.709 175.900 0.133 0.000 1.089 98 Y CA -1.240 56.937 58.100 0.128 0.000 1.025 98 Y CB 1.063 39.587 38.460 0.106 0.000 1.318 98 Y HN -0.055 nan 8.280 nan 0.000 0.452 99 H N 1.539 120.760 119.070 0.252 0.000 2.525 99 H HA 0.603 5.159 4.556 -0.000 0.000 0.340 99 H C -0.622 174.800 175.328 0.157 0.000 1.168 99 H CA -0.648 55.520 56.048 0.201 0.000 1.247 99 H CB 1.303 31.163 29.762 0.163 0.000 1.568 99 H HN 0.541 nan 8.280 nan 0.000 0.536 100 I N 2.088 122.775 120.570 0.194 0.000 2.331 100 I HA 0.072 4.242 4.170 -0.000 0.000 0.292 100 I C -0.228 175.930 176.117 0.068 0.000 0.998 100 I CA -0.746 60.618 61.300 0.108 0.000 1.267 100 I CB 1.201 39.222 38.000 0.034 0.000 1.386 100 I HN 0.243 nan 8.210 nan 0.000 0.476 101 V N 7.699 127.642 119.914 0.048 0.000 2.416 101 V HA 0.019 4.139 4.120 -0.000 0.000 0.267 101 V C 1.037 177.093 176.094 -0.063 0.000 1.007 101 V CA -0.097 62.182 62.300 -0.035 0.000 1.102 101 V CB -0.691 31.032 31.823 -0.166 0.000 1.035 101 V HN 0.613 nan 8.190 nan 0.000 0.473 102 R N 3.444 123.909 120.500 -0.059 0.000 2.811 102 R HA 0.123 4.463 4.340 -0.000 0.000 0.265 102 R C 1.492 177.758 176.300 -0.057 0.000 1.026 102 R CA 0.952 57.017 56.100 -0.059 0.000 1.142 102 R CB -0.019 30.235 30.300 -0.077 0.000 1.027 102 R HN 1.094 nan 8.270 nan 0.000 0.465 103 G N 0.179 108.956 108.800 -0.039 0.000 2.258 103 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.274 103 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.274 103 G C -0.246 174.599 174.900 -0.093 0.000 1.021 103 G CA 0.609 45.683 45.100 -0.044 0.000 0.798 103 G HN 0.366 nan 8.290 nan 0.000 0.507 104 V N -0.821 119.018 119.914 -0.125 0.000 2.823 104 V HA 0.732 4.852 4.120 -0.000 0.000 0.312 104 V C 0.962 176.977 176.094 -0.132 0.000 1.072 104 V CA -0.531 61.613 62.300 -0.260 0.000 0.937 104 V CB 1.448 33.000 31.823 -0.451 0.000 1.013 104 V HN 0.545 nan 8.190 nan 0.000 0.430 105 Y N 1.173 121.454 120.300 -0.032 0.000 2.875 105 Y HA -0.436 4.114 4.550 -0.000 0.000 0.467 105 Y C 1.580 177.472 175.900 -0.014 0.000 1.183 105 Y CA 1.245 59.333 58.100 -0.021 0.000 2.568 105 Y CB -0.917 37.531 38.460 -0.020 0.000 1.216 105 Y HN 0.698 nan 8.280 nan 0.000 0.629 106 D N 0.891 121.412 120.400 0.203 0.000 2.348 106 D HA 0.223 4.863 4.640 -0.000 0.000 0.216 106 D C 0.369 176.710 176.300 0.068 0.000 0.970 106 D CA 0.917 54.975 54.000 0.097 0.000 0.889 106 D CB -0.136 40.706 40.800 0.071 0.000 0.912 106 D HN 0.570 nan 8.370 nan 0.000 0.524 107 A N 0.761 123.625 122.820 0.074 0.000 2.491 107 A HA 0.536 4.856 4.320 -0.000 0.000 0.261 107 A C 0.328 177.922 177.584 0.016 0.000 1.101 107 A CA -0.303 51.758 52.037 0.040 0.000 0.772 107 A CB 0.076 19.090 19.000 0.024 0.000 1.043 107 A HN 0.180 nan 8.150 nan 0.000 0.501 108 A N 3.217 126.047 122.820 0.016 0.000 2.309 108 A HA 0.647 4.967 4.320 -0.000 0.000 0.298 108 A C 0.977 178.568 177.584 0.012 0.000 1.165 108 A CA 0.096 52.138 52.037 0.008 0.000 0.821 108 A CB 0.190 19.191 19.000 0.002 0.000 1.102 108 A HN 1.621 nan 8.150 nan 0.000 0.500 109 G N 0.204 109.011 108.800 0.011 0.000 2.744 109 G HA2 0.395 4.355 3.960 -0.000 0.000 0.257 109 G HA3 0.395 4.355 3.960 -0.000 0.000 0.257 109 G C -0.050 174.875 174.900 0.042 0.000 1.244 109 G CA -0.252 44.864 45.100 0.027 0.000 0.916 109 G HN 0.902 nan 8.290 nan 0.000 0.564 110 V N 0.379 120.338 119.914 0.076 0.000 2.498 110 V HA 0.223 4.343 4.120 -0.000 0.000 0.279 110 V C 0.675 176.808 176.094 0.065 0.000 1.048 110 V CA -0.537 61.816 62.300 0.089 0.000 0.967 110 V CB 1.235 33.160 31.823 0.170 0.000 0.988 110 V HN 0.684 nan 8.190 nan 0.000 0.473 111 K N 3.429 123.858 120.400 0.049 0.000 2.339 111 K HA 0.173 4.493 4.320 -0.000 0.000 0.286 111 K C 0.048 176.669 176.600 0.035 0.000 1.050 111 K CA -0.062 56.246 56.287 0.034 0.000 0.956 111 K CB 0.182 32.697 32.500 0.025 0.000 0.990 111 K HN 0.801 nan 8.250 nan 0.000 0.475 112 D N 0.985 121.401 120.400 0.026 0.000 3.076 112 D HA -0.177 4.463 4.640 -0.000 0.000 0.218 112 D C -0.487 175.825 176.300 0.020 0.000 1.156 112 D CA 0.859 54.871 54.000 0.020 0.000 0.921 112 D CB -0.749 40.062 40.800 0.019 0.000 1.113 112 D HN 0.510 nan 8.370 nan 0.000 0.418 113 R N 0.652 121.169 120.500 0.027 0.000 2.438 113 R HA 0.337 4.677 4.340 -0.000 0.000 0.287 113 R C 1.238 177.532 176.300 -0.011 0.000 1.077 113 R CA 0.434 56.541 56.100 0.013 0.000 1.034 113 R CB 0.550 30.865 30.300 0.025 0.000 0.993 113 R HN 0.032 nan 8.270 nan 0.000 0.459 114 K N 1.845 122.229 120.400 -0.026 0.000 2.464 114 K HA 0.173 4.493 4.320 -0.000 0.000 0.206 114 K C 0.522 177.095 176.600 -0.046 0.000 1.186 114 K CA -0.236 56.034 56.287 -0.028 0.000 0.990 114 K CB 0.538 33.027 32.500 -0.018 0.000 1.003 114 K HN 0.315 nan 8.250 nan 0.000 0.562 115 K N 1.362 121.721 120.400 -0.068 0.000 3.323 115 K HA 0.209 4.529 4.320 -0.000 0.000 0.227 115 K C 0.377 176.907 176.600 -0.117 0.000 1.136 115 K CA 0.129 56.365 56.287 -0.084 0.000 1.540 115 K CB -0.487 31.958 32.500 -0.091 0.000 2.096 115 K HN -0.167 nan 8.250 nan 0.000 0.579 116 S N 2.056 117.655 115.700 -0.169 0.000 2.546 116 S HA 0.045 4.515 4.470 -0.000 0.000 0.290 116 S C 1.030 175.480 174.600 -0.251 0.000 1.262 116 S CA 0.217 58.298 58.200 -0.198 0.000 1.083 116 S CB 0.241 63.291 63.200 -0.251 0.000 0.859 116 S HN 0.274 nan 8.310 nan 0.000 0.495 117 R N 1.456 121.874 120.500 -0.137 0.000 2.435 117 R HA 0.101 4.441 4.340 -0.000 0.000 0.221 117 R C 2.353 178.644 176.300 -0.016 0.000 0.885 117 R CA 0.486 56.537 56.100 -0.081 0.000 1.018 117 R CB -0.384 29.891 30.300 -0.042 0.000 1.259 117 R HN 0.626 nan 8.270 nan 0.000 0.597 118 S N 1.727 117.415 115.700 -0.020 0.000 2.374 118 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 118 S C 0.660 175.291 174.600 0.052 0.000 1.037 118 S CA 1.294 59.499 58.200 0.009 0.000 1.024 118 S CB 0.000 63.202 63.200 0.002 0.000 0.861 118 S HN 0.155 nan 8.310 nan 0.000 0.456 119 K N 0.156 120.599 120.400 0.072 0.000 2.218 119 K HA 0.301 4.621 4.320 -0.000 0.000 0.276 119 K C -0.525 176.358 176.600 0.472 0.000 1.022 119 K CA -0.217 56.219 56.287 0.248 0.000 0.946 119 K CB 0.394 33.038 32.500 0.241 0.000 1.000 119 K HN 0.340 nan 8.250 nan 0.000 0.468 120 Y N -0.250 120.047 120.300 -0.005 0.000 4.950 120 Y HA -0.196 4.354 4.550 -0.000 0.000 0.263 120 Y C 0.999 176.890 175.900 -0.014 0.000 0.909 120 Y CA 0.704 58.801 58.100 -0.004 0.000 1.862 120 Y CB -2.494 35.968 38.460 0.003 0.000 1.328 120 Y HN 1.066 nan 8.280 nan 0.000 0.547 121 G N 1.049 109.924 108.800 0.126 0.000 2.467 121 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.302 121 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.302 121 G C 0.292 175.217 174.900 0.042 0.000 0.930 121 G CA 1.039 46.167 45.100 0.047 0.000 1.008 121 G HN 0.591 nan 8.290 nan 0.000 0.512 122 T N 1.525 116.113 114.554 0.056 0.000 2.780 122 T HA 0.408 4.758 4.350 -0.000 0.000 0.294 122 T C 0.736 175.443 174.700 0.013 0.000 0.949 122 T CA -0.585 61.536 62.100 0.036 0.000 1.074 122 T CB 1.390 70.283 68.868 0.041 0.000 0.910 122 T HN 0.210 nan 8.240 nan 0.000 0.501 123 K N 2.264 122.668 120.400 0.007 0.000 2.414 123 K HA 0.117 4.437 4.320 -0.000 0.000 0.272 123 K C 0.361 176.960 176.600 -0.002 0.000 0.993 123 K CA -0.512 55.775 56.287 -0.000 0.000 0.964 123 K CB 0.523 33.022 32.500 -0.001 0.000 0.925 123 K HN 0.395 nan 8.250 nan 0.000 0.487 124 K N 4.516 124.913 120.400 -0.005 0.000 2.363 124 K HA 0.084 4.404 4.320 -0.000 0.000 0.289 124 K C -2.000 174.597 176.600 -0.005 0.000 1.063 124 K CA -1.079 55.204 56.287 -0.007 0.000 0.967 124 K CB -0.056 32.440 32.500 -0.008 0.000 0.987 124 K HN 0.334 nan 8.250 nan 0.000 0.473 125 P HA 0.165 nan 4.420 nan 0.000 0.274 125 P C -1.102 176.196 177.300 -0.004 0.000 1.237 125 P CA -0.537 62.561 63.100 -0.003 0.000 0.793 125 P CB 0.889 32.587 31.700 -0.003 0.000 0.977 126 K N 0.946 121.344 120.400 -0.003 0.000 2.110 126 K HA 0.180 4.500 4.320 -0.000 0.000 0.263 126 K C 0.819 177.417 176.600 -0.003 0.000 0.975 126 K CA -0.061 56.224 56.287 -0.003 0.000 0.895 126 K CB 0.753 33.251 32.500 -0.002 0.000 1.060 126 K HN 0.221 nan 8.250 nan 0.000 0.448 127 E N 2.516 122.714 120.200 -0.003 0.000 2.364 127 E HA 0.100 4.450 4.350 -0.000 0.000 0.196 127 E C -0.087 176.512 176.600 -0.002 0.000 0.990 127 E CA 0.743 57.141 56.400 -0.003 0.000 0.886 127 E CB 0.064 29.762 29.700 -0.004 0.000 0.866 127 E HN 0.740 nan 8.360 nan 0.000 0.493 128 A N 0.869 123.688 122.820 -0.002 0.000 2.560 128 A HA -0.043 4.277 4.320 -0.000 0.000 0.299 128 A C 0.492 178.075 177.584 -0.002 0.000 1.484 128 A CA 0.979 53.015 52.037 -0.002 0.000 0.749 128 A CB -1.777 17.222 19.000 -0.001 0.000 1.072 128 A HN 0.439 nan 8.150 nan 0.000 0.426 129 A N 0.000 122.819 122.820 -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