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 2om7_1_E 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 -0.481 114.073 114.554 -0.000 0.000 2.734 6 T HA 0.192 4.542 4.350 -0.000 0.000 0.314 6 T C 1.441 176.141 174.700 -0.000 0.000 1.057 6 T CA -0.594 61.505 62.100 -0.000 0.000 1.047 6 T CB 0.690 69.558 68.868 -0.000 0.000 0.991 6 T HN 0.201 nan 8.240 nan 0.000 0.540 7 I N 1.488 122.058 120.570 -0.000 0.000 2.113 7 I HA -0.152 4.018 4.170 -0.000 0.000 0.238 7 I C 2.761 178.878 176.117 -0.000 0.000 1.070 7 I CA 1.325 62.625 61.300 -0.000 0.000 1.332 7 I CB -1.628 36.372 38.000 -0.000 0.000 1.044 7 I HN 0.818 nan 8.210 nan 0.000 0.402 8 N N 1.004 119.704 118.700 -0.000 0.000 2.069 8 N HA -0.264 4.476 4.740 -0.000 0.000 0.196 8 N C 1.796 177.305 175.510 -0.000 0.000 1.024 8 N CA 1.844 54.894 53.050 -0.000 0.000 0.869 8 N CB -0.056 38.431 38.487 -0.000 0.000 1.035 8 N HN 0.518 nan 8.380 nan 0.000 0.434 9 Q N 0.273 120.073 119.800 -0.000 0.000 2.050 9 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 9 Q C 2.450 178.450 176.000 -0.000 0.000 0.980 9 Q CA 1.016 56.819 55.803 -0.000 0.000 0.840 9 Q CB -0.180 28.558 28.738 -0.000 0.000 0.898 9 Q HN 0.426 nan 8.270 nan 0.000 0.424 10 L N 0.239 121.461 121.223 -0.000 0.000 2.043 10 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 10 L C 2.420 179.290 176.870 -0.000 0.000 1.075 10 L CA 0.911 55.751 54.840 -0.000 0.000 0.752 10 L CB -0.509 41.550 42.059 -0.000 0.000 0.891 10 L HN 0.124 nan 8.230 nan 0.000 0.432 11 V N -0.303 119.611 119.914 -0.000 0.000 2.255 11 V HA -0.328 3.791 4.120 -0.000 0.000 0.247 11 V C 2.557 178.651 176.094 -0.000 0.000 1.051 11 V CA 1.841 64.141 62.300 -0.000 0.000 1.018 11 V CB -0.584 31.238 31.823 -0.000 0.000 0.641 11 V HN 0.428 nan 8.190 nan 0.000 0.445 12 R N -0.184 120.316 120.500 -0.000 0.000 2.155 12 R HA -0.131 4.209 4.340 -0.000 0.000 0.215 12 R C 2.412 178.712 176.300 0.000 0.000 1.123 12 R CA 1.483 57.583 56.100 0.000 0.000 0.882 12 R CB -0.528 29.772 30.300 0.000 0.000 0.789 12 R HN 0.251 nan 8.270 nan 0.000 0.452 13 K N -0.337 120.063 120.400 -0.000 0.000 1.971 13 K HA -0.038 4.282 4.320 -0.000 0.000 0.221 13 K C 0.680 177.280 176.600 -0.000 0.000 1.050 13 K CA 1.578 57.865 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 0.626 nan 8.250 nan 0.000 0.445 14 G N -0.220 108.580 108.800 -0.000 0.000 2.690 14 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 14 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 14 G C -1.174 173.726 174.900 -0.000 0.000 1.277 14 G CA -0.651 44.449 45.100 -0.000 0.000 0.799 14 G HN 0.131 nan 8.290 nan 0.000 0.613 15 R N 0.397 120.896 120.500 -0.000 0.000 2.641 15 R HA 0.361 4.700 4.340 -0.000 0.000 0.269 15 R C 0.564 176.864 176.300 -0.000 0.000 1.074 15 R CA -0.248 55.851 56.100 -0.001 0.000 1.133 15 R CB 0.872 31.172 30.300 -0.001 0.000 1.029 15 R HN 0.789 nan 8.270 nan 0.000 0.488 16 E N 1.947 122.147 120.200 -0.000 0.000 2.151 16 E HA 0.095 4.444 4.350 -0.000 0.000 0.275 16 E C -0.676 175.923 176.600 -0.001 0.000 0.936 16 E CA -0.737 55.663 56.400 -0.000 0.000 0.777 16 E CB 0.989 30.689 29.700 -0.000 0.000 1.108 16 E HN 0.025 nan 8.360 nan 0.000 0.401 17 K N 3.766 124.166 120.400 -0.000 0.000 2.368 17 K HA 0.028 4.348 4.320 -0.000 0.000 0.282 17 K C 1.183 177.782 176.600 -0.001 0.000 1.035 17 K CA 0.095 56.382 56.287 -0.001 0.000 0.973 17 K CB 1.257 33.757 32.500 -0.001 0.000 0.957 17 K HN 0.548 nan 8.250 nan 0.000 0.474 18 V N 2.487 122.400 119.914 -0.001 0.000 2.215 18 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 18 V C 0.712 176.805 176.094 -0.001 0.000 1.047 18 V CA 1.311 63.611 62.300 -0.001 0.000 0.999 18 V CB -0.834 30.988 31.823 -0.002 0.000 0.635 18 V HN 1.090 nan 8.190 nan 0.000 0.450 19 R N 0.779 121.279 120.500 -0.001 0.000 1.449 19 R HA -0.109 4.231 4.340 -0.000 0.000 0.409 19 R C -0.444 175.856 176.300 -0.000 0.000 1.293 19 R CA 0.636 56.735 56.100 -0.001 0.000 1.031 19 R CB -0.519 29.782 30.300 0.001 0.000 3.144 19 R HN 0.957 nan 8.270 nan 0.000 0.495 20 K N 3.438 123.837 120.400 -0.001 0.000 2.185 20 K HA 0.512 4.831 4.320 -0.000 0.000 0.240 20 K C -0.766 175.834 176.600 -0.000 0.000 0.983 20 K CA -0.790 55.496 56.287 -0.002 0.000 0.873 20 K CB 1.233 33.730 32.500 -0.005 0.000 1.118 20 K HN 0.285 nan 8.250 nan 0.000 0.441 21 K N 0.423 120.824 120.400 0.001 0.000 2.098 21 K HA 0.166 4.486 4.320 -0.000 0.000 0.261 21 K C -0.232 176.368 176.600 0.001 0.000 0.987 21 K CA -0.485 55.804 56.287 0.004 0.000 0.916 21 K CB 1.274 33.778 32.500 0.008 0.000 1.039 21 K HN 0.662 nan 8.250 nan 0.000 0.455 22 S N 1.700 117.404 115.700 0.007 0.000 2.466 22 S HA -0.003 4.466 4.470 -0.000 0.000 0.286 22 S C 0.814 175.413 174.600 -0.002 0.000 1.221 22 S CA -0.261 57.941 58.200 0.003 0.000 1.091 22 S CB 0.014 63.222 63.200 0.014 0.000 0.956 22 S HN 0.613 nan 8.310 nan 0.000 0.501 23 K N 3.605 123.993 120.400 -0.021 0.000 2.589 23 K HA 0.055 4.374 4.320 -0.000 0.000 0.195 23 K C -0.520 176.036 176.600 -0.073 0.000 1.040 23 K CA 0.529 56.791 56.287 -0.042 0.000 0.950 23 K CB 0.021 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 2.057 121.949 119.914 -0.036 0.000 2.795 24 V HA 0.105 4.225 4.120 -0.000 0.000 0.272 24 V C -2.693 173.474 176.094 0.121 0.000 1.130 24 V CA -1.150 61.134 62.300 -0.026 0.000 0.931 24 V CB 1.951 33.700 31.823 -0.123 0.000 1.062 24 V HN 0.118 nan 8.190 nan 0.000 0.476 25 P HA 0.334 nan 4.420 nan 0.000 0.256 25 P C 0.102 177.463 177.300 0.102 0.000 1.689 25 P CA -0.132 63.049 63.100 0.134 0.000 1.124 25 P CB 1.276 33.062 31.700 0.143 0.000 1.766 26 A N 4.897 127.769 122.820 0.087 0.000 2.640 26 A HA 0.336 4.656 4.320 -0.000 0.000 0.282 26 A C 0.674 178.210 177.584 -0.080 0.000 1.357 26 A CA -0.217 51.828 52.037 0.012 0.000 0.946 26 A CB -0.511 18.544 19.000 0.092 0.000 1.065 26 A HN 0.379 nan 8.150 nan 0.000 0.541 27 L N -2.019 119.120 121.223 -0.141 0.000 5.699 27 L HA -0.210 4.130 4.340 -0.000 0.000 0.276 27 L C 0.567 177.391 176.870 -0.078 0.000 1.125 27 L CA 1.044 55.792 54.840 -0.152 0.000 1.287 27 L CB -1.218 40.731 42.059 -0.183 0.000 2.083 27 L HN 0.652 nan 8.230 nan 0.000 0.864 28 K N 1.481 121.842 120.400 -0.066 0.000 2.141 28 K HA -0.019 4.301 4.320 -0.000 0.000 0.218 28 K C 1.068 177.648 176.600 -0.034 0.000 1.124 28 K CA 0.932 57.195 56.287 -0.039 0.000 1.450 28 K CB -1.372 31.110 32.500 -0.030 0.000 0.906 28 K HN 0.840 nan 8.250 nan 0.000 0.364 29 G N 1.456 110.236 108.800 -0.033 0.000 2.098 29 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.252 29 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.252 29 G C 0.031 174.904 174.900 -0.045 0.000 0.785 29 G CA 0.411 45.490 45.100 -0.036 0.000 1.123 29 G HN 0.674 nan 8.290 nan 0.000 0.375 30 A N 2.462 125.251 122.820 -0.052 0.000 2.304 30 A HA 0.810 5.130 4.320 -0.000 0.000 0.323 30 A C -0.298 177.203 177.584 -0.138 0.000 1.195 30 A CA -1.289 50.715 52.037 -0.056 0.000 0.826 30 A CB 1.293 20.282 19.000 -0.018 0.000 1.184 30 A HN 0.214 nan 8.150 nan 0.000 0.496 31 P HA -0.118 nan 4.420 nan 0.000 0.218 31 P C -0.338 176.339 177.300 -1.039 0.000 1.154 31 P CA 1.685 64.433 63.100 -0.587 0.000 0.872 31 P CB -0.027 31.455 31.700 -0.363 0.000 0.790 32 F N -4.248 115.726 119.950 0.040 0.000 2.711 32 F HA 0.600 5.127 4.527 -0.000 0.000 0.313 32 F C 0.077 175.901 175.800 0.040 0.000 1.141 32 F CA -1.090 56.940 58.000 0.051 0.000 0.941 32 F CB 1.339 40.370 39.000 0.053 0.000 1.349 32 F HN -0.544 nan 8.300 nan 0.000 0.464 33 R N 0.925 121.569 120.500 0.240 0.000 2.621 33 R HA 0.541 4.881 4.340 -0.000 0.000 0.284 33 R C -1.058 175.317 176.300 0.124 0.000 0.998 33 R CA -0.704 55.466 56.100 0.118 0.000 0.895 33 R CB 2.138 32.447 30.300 0.015 0.000 1.195 33 R HN 0.779 nan 8.270 nan 0.000 0.450 34 R N 1.390 121.948 120.500 0.096 0.000 2.541 34 R HA 0.791 5.131 4.340 -0.000 0.000 0.263 34 R C -0.706 175.595 176.300 0.002 0.000 1.112 34 R CA 0.008 56.151 56.100 0.072 0.000 1.170 34 R CB 1.188 31.489 30.300 0.002 0.000 1.167 34 R HN 0.820 nan 8.270 nan 0.000 0.582 35 G N -0.154 108.629 108.800 -0.029 0.000 2.328 35 G HA2 0.235 4.195 3.960 -0.000 0.000 0.299 35 G HA3 0.235 4.195 3.960 -0.000 0.000 0.299 35 G C -1.854 173.022 174.900 -0.040 0.000 1.435 35 G CA -0.821 44.258 45.100 -0.037 0.000 0.865 35 G HN 0.468 nan 8.290 nan 0.000 0.601 36 V N -0.257 119.630 119.914 -0.045 0.000 2.539 36 V HA 0.371 4.491 4.120 -0.000 0.000 0.292 36 V C 0.604 176.667 176.094 -0.052 0.000 1.045 36 V CA -0.660 61.611 62.300 -0.049 0.000 0.945 36 V CB 1.520 33.304 31.823 -0.064 0.000 0.993 36 V HN 0.968 nan 8.190 nan 0.000 0.464 37 C N 3.478 122.752 119.300 -0.043 0.000 2.492 37 C HA 0.154 4.614 4.460 -0.000 0.000 0.362 37 C C 2.130 177.064 174.990 -0.092 0.000 1.207 37 C CA 0.199 59.193 59.018 -0.040 0.000 1.626 37 C CB -0.814 26.923 27.740 -0.004 0.000 2.239 37 C HN 1.085 nan 8.230 nan 0.000 0.547 38 T N 2.408 116.907 114.554 -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 1.494 63.519 62.100 -0.125 0.000 1.141 38 T CB 0.157 68.973 68.868 -0.086 0.000 0.868 38 T HN 0.538 nan 8.240 nan 0.000 0.444 39 V N 0.219 120.106 119.914 -0.044 0.000 3.114 39 V HA 0.606 4.725 4.120 -0.000 0.000 0.308 39 V C -1.121 174.976 176.094 0.005 0.000 1.168 39 V CA -0.990 61.301 62.300 -0.015 0.000 1.015 39 V CB 2.471 34.289 31.823 -0.008 0.000 1.050 39 V HN -0.045 nan 8.190 nan 0.000 0.433 40 V N 3.158 123.086 119.914 0.023 0.000 2.454 40 V HA 0.432 4.551 4.120 -0.000 0.000 0.267 40 V C 0.283 176.399 176.094 0.037 0.000 0.993 40 V CA -0.269 62.053 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 0.884 nan 8.190 nan 0.000 0.452 41 R N 1.877 122.390 120.500 0.022 0.000 2.417 41 R HA 0.610 4.950 4.340 -0.000 0.000 0.189 41 R C -0.197 176.113 176.300 0.018 0.000 1.249 41 R CA 0.136 56.249 56.100 0.022 0.000 1.171 41 R CB 1.285 31.596 30.300 0.017 0.000 2.071 41 R HN 0.478 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 0.208 4.558 4.350 -0.000 0.000 0.308 42 T C -0.339 174.373 174.700 0.021 0.000 0.716 42 T CA -0.406 61.705 62.100 0.018 0.000 1.031 42 T CB -0.296 68.583 68.868 0.019 0.000 1.062 42 T HN 0.419 nan 8.240 nan 0.000 0.482 43 V N 2.808 122.737 119.914 0.025 0.000 3.799 43 V HA 0.928 5.048 4.120 -0.000 0.000 0.273 43 V C 0.459 176.563 176.094 0.017 0.000 0.973 43 V CA 0.371 62.682 62.300 0.018 0.000 0.979 43 V CB 0.778 32.610 31.823 0.015 0.000 1.242 43 V HN 0.995 nan 8.190 nan 0.000 0.426 44 T N -2.219 112.339 114.554 0.007 0.000 2.876 44 T HA 0.701 5.051 4.350 -0.000 0.000 0.289 44 T C -2.696 171.999 174.700 -0.007 0.000 1.014 44 T CA -1.770 60.332 62.100 0.004 0.000 0.986 44 T CB 1.223 70.093 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 0.033 177.320 177.300 -0.021 0.000 1.237 45 P CA -0.390 62.697 63.100 -0.021 0.000 0.813 45 P CB 0.509 32.201 31.700 -0.013 0.000 0.930 46 K N 0.615 120.999 120.400 -0.027 0.000 2.651 46 K HA 0.157 4.476 4.320 -0.000 0.000 0.283 46 K C 1.532 178.122 176.600 -0.017 0.000 1.018 46 K CA -0.616 55.657 56.287 -0.023 0.000 1.127 46 K CB 0.090 32.572 32.500 -0.030 0.000 1.501 46 K HN 0.184 nan 8.250 nan 0.000 0.608 47 K N -0.075 120.315 120.400 -0.016 0.000 2.170 47 K HA -0.221 4.099 4.320 -0.000 0.000 0.217 47 K C -1.092 175.502 176.600 -0.009 0.000 0.877 47 K CA 2.654 58.934 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 0.512 nan 8.250 nan 0.000 0.519 48 P HA 0.202 nan 4.420 nan 0.000 0.291 48 P C -1.104 176.193 177.300 -0.005 0.000 1.388 48 P CA 0.011 63.107 63.100 -0.006 0.000 1.061 48 P CB 0.311 32.008 31.700 -0.005 0.000 1.534 49 N N -0.352 118.344 118.700 -0.007 0.000 2.483 49 N HA 0.475 5.214 4.740 -0.000 0.000 0.285 49 N C -0.843 174.666 175.510 -0.002 0.000 1.210 49 N CA -0.626 52.421 53.050 -0.004 0.000 0.931 49 N CB 1.222 39.704 38.487 -0.008 0.000 1.220 49 N HN -0.179 nan 8.380 nan 0.000 0.542 50 S N 0.068 115.770 115.700 0.003 0.000 2.614 50 S HA 0.802 5.272 4.470 -0.000 0.000 0.275 50 S C -1.506 173.101 174.600 0.011 0.000 1.161 50 S CA -0.235 57.968 58.200 0.006 0.000 0.969 50 S CB 0.964 64.168 63.200 0.006 0.000 1.059 50 S HN 0.857 nan 8.310 nan 0.000 0.482 51 A N 3.332 126.161 122.820 0.013 0.000 2.330 51 A HA 0.478 4.798 4.320 -0.000 0.000 0.294 51 A C -2.090 175.509 177.584 0.024 0.000 1.004 51 A CA -0.731 51.319 52.037 0.021 0.000 0.569 51 A CB -0.008 19.009 19.000 0.028 0.000 1.464 51 A HN 0.907 nan 8.150 nan 0.000 0.565 52 L N 0.953 122.195 121.223 0.031 0.000 2.825 52 L HA 0.355 4.695 4.340 -0.000 0.000 0.236 52 L C 0.118 177.016 176.870 0.047 0.000 1.301 52 L CA -0.759 54.100 54.840 0.032 0.000 0.977 52 L CB 0.419 42.495 42.059 0.027 0.000 1.300 52 L HN 0.611 nan 8.230 nan 0.000 0.486 53 R N 1.163 121.705 120.500 0.070 0.000 2.619 53 R HA 0.007 4.347 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 0.360 56.550 56.100 0.151 0.000 1.092 53 R CB 0.000 30.395 30.300 0.159 0.000 0.935 53 R HN 0.041 nan 8.270 nan 0.000 0.415 54 K N 1.601 122.046 120.400 0.075 0.000 2.253 54 K HA 0.373 4.693 4.320 -0.000 0.000 0.277 54 K C -0.768 175.795 176.600 -0.062 0.000 1.053 54 K CA -0.285 55.953 56.287 -0.081 0.000 0.892 54 K CB 1.268 33.592 32.500 -0.294 0.000 1.102 54 K HN 0.237 nan 8.250 nan 0.000 0.469 55 V N 1.086 120.999 119.914 -0.002 0.000 2.960 55 V HA 0.890 5.010 4.120 -0.000 0.000 0.315 55 V C -0.747 175.343 176.094 -0.006 0.000 1.087 55 V CA -1.185 61.135 62.300 0.033 0.000 0.982 55 V CB 2.050 33.918 31.823 0.074 0.000 1.039 55 V HN 0.748 nan 8.190 nan 0.000 0.437 56 A N 2.396 125.218 122.820 0.004 0.000 2.459 56 A HA 0.687 5.007 4.320 -0.000 0.000 0.296 56 A C -0.759 176.833 177.584 0.013 0.000 1.039 56 A CA -0.787 51.252 52.037 0.004 0.000 0.698 56 A CB 1.242 20.241 19.000 -0.003 0.000 1.261 56 A HN 0.757 nan 8.150 nan 0.000 0.405 57 K N 0.776 121.180 120.400 0.006 0.000 2.185 57 K HA 0.594 4.913 4.320 -0.000 0.000 0.271 57 K C -0.852 175.740 176.600 -0.013 0.000 1.013 57 K CA -0.323 55.964 56.287 0.000 0.000 0.943 57 K CB 1.532 34.028 32.500 -0.006 0.000 0.998 57 K HN 0.391 nan 8.250 nan 0.000 0.468 58 V N 2.555 122.458 119.914 -0.018 0.000 2.686 58 V HA 0.254 4.373 4.120 -0.000 0.000 0.306 58 V C -0.636 175.441 176.094 -0.028 0.000 1.065 58 V CA -0.965 61.319 62.300 -0.027 0.000 0.894 58 V CB 1.731 33.539 31.823 -0.024 0.000 1.004 58 V HN 0.638 nan 8.190 nan 0.000 0.424 59 R N 4.639 125.119 120.500 -0.033 0.000 2.242 59 R HA 0.448 4.788 4.340 -0.000 0.000 0.334 59 R C -0.554 175.739 176.300 -0.012 0.000 1.071 59 R CA -0.173 55.914 56.100 -0.021 0.000 0.922 59 R CB 0.027 30.305 30.300 -0.036 0.000 1.023 59 R HN 0.526 nan 8.270 nan 0.000 0.458 60 L N 2.998 124.229 121.223 0.014 0.000 2.468 60 L HA 0.223 4.562 4.340 -0.000 0.000 0.254 60 L C 2.047 178.920 176.870 0.006 0.000 1.171 60 L CA 0.216 55.056 54.840 0.001 0.000 0.809 60 L CB 0.498 42.553 42.059 -0.007 0.000 1.155 60 L HN 0.918 nan 8.230 nan 0.000 0.473 61 T N -1.866 112.679 114.554 -0.015 0.000 2.635 61 T HA -0.171 4.178 4.350 -0.000 0.000 0.267 61 T C 1.206 175.907 174.700 0.002 0.000 1.040 61 T CA 1.566 63.657 62.100 -0.015 0.000 1.156 61 T CB -0.725 68.129 68.868 -0.022 0.000 0.863 61 T HN 0.579 nan 8.240 nan 0.000 0.430 62 S N 1.431 117.123 115.700 -0.013 0.000 3.237 62 S HA 0.386 4.856 4.470 -0.000 0.000 0.255 62 S C 1.725 176.426 174.600 0.168 0.000 1.127 62 S CA 0.111 58.312 58.200 0.002 0.000 1.254 62 S CB -1.446 61.646 63.200 -0.180 0.000 1.022 62 S HN 1.234 nan 8.310 nan 0.000 0.477 63 G N -0.070 108.804 108.800 0.122 0.000 2.219 63 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.271 63 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.271 63 G C -0.021 174.983 174.900 0.174 0.000 0.991 63 G CA 0.680 45.855 45.100 0.126 0.000 0.685 63 G HN 0.601 nan 8.290 nan 0.000 0.531 64 Y N 0.086 120.364 120.300 -0.036 0.000 2.316 64 Y HA 0.592 5.142 4.550 0.000 0.000 0.324 64 Y C 0.736 176.603 175.900 -0.055 0.000 1.267 64 Y CA -0.939 57.135 58.100 -0.044 0.000 1.311 64 Y CB 1.147 39.573 38.460 -0.056 0.000 1.267 64 Y HN 0.234 nan 8.280 nan 0.000 0.516 65 E N 1.992 122.210 120.200 0.029 0.000 2.281 65 E HA 0.607 4.957 4.350 -0.000 0.000 0.266 65 E C -1.949 174.645 176.600 -0.010 0.000 0.893 65 E CA -0.622 55.775 56.400 -0.005 0.000 0.798 65 E CB 1.270 30.950 29.700 -0.033 0.000 1.245 65 E HN 0.466 nan 8.360 nan 0.000 0.410 66 V N 0.347 120.253 119.914 -0.014 0.000 3.159 66 V HA 0.672 4.792 4.120 -0.000 0.000 0.308 66 V C -0.179 175.923 176.094 0.014 0.000 1.190 66 V CA -0.808 61.492 62.300 -0.000 0.000 1.037 66 V CB 1.433 33.235 31.823 -0.036 0.000 1.060 66 V HN 0.677 nan 8.190 nan 0.000 0.437 67 T N 0.390 114.984 114.554 0.067 0.000 2.832 67 T HA 0.818 5.168 4.350 -0.000 0.000 0.296 67 T C 0.009 174.789 174.700 0.132 0.000 0.968 67 T CA 0.274 62.421 62.100 0.079 0.000 1.107 67 T CB 0.945 69.859 68.868 0.077 0.000 0.916 67 T HN 1.953 nan 8.240 nan 0.000 0.517 68 A N 2.823 125.703 122.820 0.100 0.000 2.401 68 A HA 0.662 4.982 4.320 -0.000 0.000 0.310 68 A C -1.089 176.556 177.584 0.102 0.000 1.075 68 A CA -0.992 51.124 52.037 0.132 0.000 0.746 68 A CB 1.178 20.239 19.000 0.101 0.000 1.277 68 A HN 0.843 nan 8.150 nan 0.000 0.425 69 Y N 0.887 121.122 120.300 -0.108 0.000 2.334 69 Y HA 0.661 5.211 4.550 -0.000 0.000 0.325 69 Y C -0.686 175.132 175.900 -0.137 0.000 1.308 69 Y CA -0.846 57.135 58.100 -0.198 0.000 1.389 69 Y CB 0.876 39.064 38.460 -0.453 0.000 1.328 69 Y HN 0.490 nan 8.280 nan 0.000 0.532 70 I N 4.603 124.552 120.570 -1.036 0.000 2.478 70 I HA 0.404 4.574 4.170 -0.000 0.000 0.287 70 I C -2.444 173.069 176.117 -1.006 0.000 1.042 70 I CA -2.063 58.789 61.300 -0.747 0.000 1.067 70 I CB 1.668 39.331 38.000 -0.561 0.000 1.233 70 I HN 0.475 nan 8.210 nan 0.000 0.431 71 P HA 0.429 nan 4.420 nan 0.000 0.289 71 P C 0.322 177.400 177.300 -0.369 0.000 1.299 71 P CA -0.073 62.762 63.100 -0.441 0.000 0.766 71 P CB 0.409 31.777 31.700 -0.554 0.000 1.226 72 G N -0.258 108.376 108.800 -0.277 0.000 2.750 72 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.333 72 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.333 72 G C -0.713 174.185 174.900 -0.004 0.000 1.363 72 G CA -0.369 44.720 45.100 -0.018 0.000 0.919 72 G HN 0.592 nan 8.290 nan 0.000 0.559 73 E N 0.695 120.933 120.200 0.063 0.000 2.289 73 E HA 0.478 4.828 4.350 -0.000 0.000 0.278 73 E C 0.935 177.568 176.600 0.055 0.000 1.032 73 E CA 0.271 56.703 56.400 0.052 0.000 0.854 73 E CB 0.825 30.564 29.700 0.065 0.000 1.046 73 E HN 1.761 nan 8.360 nan 0.000 0.409 74 G N 2.448 111.289 108.800 0.068 0.000 2.953 74 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.421 74 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.421 74 G C -0.282 174.734 174.900 0.193 0.000 1.531 74 G CA 0.239 45.416 45.100 0.127 0.000 0.971 74 G HN 0.897 nan 8.290 nan 0.000 0.558 75 H N -1.189 117.864 119.070 -0.029 0.000 3.352 75 H HA 0.486 5.042 4.556 -0.000 0.000 0.276 75 H C -0.070 175.244 175.328 -0.022 0.000 1.564 75 H CA 0.076 56.102 56.048 -0.036 0.000 1.210 75 H CB 0.329 30.053 29.762 -0.063 0.000 1.876 75 H HN 1.422 nan 8.280 nan 0.000 0.800 76 N N 0.683 119.059 118.700 -0.540 0.000 2.528 76 N HA 0.142 4.882 4.740 -0.000 0.000 0.266 76 N C -1.285 174.075 175.510 -0.251 0.000 1.528 76 N CA -0.244 52.536 53.050 -0.449 0.000 0.959 76 N CB -0.314 38.068 38.487 -0.176 0.000 1.430 76 N HN 0.444 nan 8.380 nan 0.000 0.511 77 L N 0.724 121.842 121.223 -0.175 0.000 2.312 77 L HA 0.462 4.802 4.340 -0.000 0.000 0.281 77 L C 0.334 177.227 176.870 0.038 0.000 1.070 77 L CA -0.393 54.480 54.840 0.055 0.000 0.805 77 L CB 1.434 43.609 42.059 0.194 0.000 1.174 77 L HN 0.109 nan 8.230 nan 0.000 0.434 78 Q N 0.876 120.698 119.800 0.037 0.000 2.378 78 Q HA 0.168 4.508 4.340 -0.000 0.000 0.276 78 Q C 0.330 176.376 176.000 0.077 0.000 1.083 78 Q CA -0.732 55.101 55.803 0.050 0.000 0.856 78 Q CB 2.132 30.894 28.738 0.040 0.000 1.383 78 Q HN 0.544 nan 8.270 nan 0.000 0.458 79 E N -0.083 120.180 120.200 0.106 0.000 2.394 79 E HA -0.234 4.116 4.350 -0.000 0.000 0.202 79 E C -0.102 176.522 176.600 0.041 0.000 1.029 79 E CA 1.304 57.769 56.400 0.107 0.000 0.855 79 E CB 0.154 29.969 29.700 0.190 0.000 0.770 79 E HN 0.437 nan 8.360 nan 0.000 0.527 80 H N -1.577 117.494 119.070 0.001 0.000 2.750 80 H HA 0.275 4.831 4.556 -0.000 0.000 0.239 80 H C -1.055 174.270 175.328 -0.006 0.000 1.210 80 H CA -0.328 55.718 56.048 -0.004 0.000 0.936 80 H CB 0.941 30.698 29.762 -0.008 0.000 2.074 80 H HN -0.132 nan 8.280 nan 0.000 0.622 81 S N 1.130 116.874 115.700 0.073 0.000 2.499 81 S HA 0.245 4.715 4.470 -0.000 0.000 0.275 81 S C 0.451 175.067 174.600 0.028 0.000 1.257 81 S CA -0.616 57.615 58.200 0.051 0.000 1.050 81 S CB 1.181 64.411 63.200 0.050 0.000 0.937 81 S HN 0.087 nan 8.310 nan 0.000 0.490 82 V N 4.399 124.322 119.914 0.015 0.000 2.715 82 V HA 0.401 4.521 4.120 -0.000 0.000 0.299 82 V C 0.390 176.510 176.094 0.043 0.000 1.054 82 V CA -0.017 62.267 62.300 -0.027 0.000 1.077 82 V CB 1.006 32.763 31.823 -0.110 0.000 0.972 82 V HN 0.655 nan 8.190 nan 0.000 0.484 83 V N 4.606 124.555 119.914 0.059 0.000 3.216 83 V HA 0.465 4.585 4.120 -0.000 0.000 0.302 83 V C -1.065 175.185 176.094 0.261 0.000 1.286 83 V CA -0.671 61.738 62.300 0.181 0.000 1.048 83 V CB 2.584 34.467 31.823 0.099 0.000 1.081 83 V HN 0.729 nan 8.190 nan 0.000 0.442 84 L N 3.128 124.513 121.223 0.271 0.000 2.287 84 L HA 0.606 4.946 4.340 -0.000 0.000 0.287 84 L C -1.115 175.838 176.870 0.139 0.000 1.022 84 L CA -0.634 54.333 54.840 0.212 0.000 0.814 84 L CB 1.431 43.518 42.059 0.046 0.000 1.217 84 L HN 0.551 nan 8.230 nan 0.000 0.420 85 I N 4.964 125.634 120.570 0.166 0.000 2.342 85 I HA 0.215 4.385 4.170 -0.000 0.000 0.291 85 I C 1.098 177.413 176.117 0.329 0.000 1.010 85 I CA 0.359 61.771 61.300 0.187 0.000 1.308 85 I CB 1.417 39.463 38.000 0.077 0.000 1.400 85 I HN 0.615 nan 8.210 nan 0.000 0.488 86 R N 4.891 125.616 120.500 0.374 0.000 2.175 86 R HA 0.256 4.596 4.340 -0.000 0.000 0.202 86 R C 0.401 176.902 176.300 0.335 0.000 1.018 86 R CA 0.796 57.193 56.100 0.495 0.000 1.029 86 R CB 0.247 30.793 30.300 0.409 0.000 0.959 86 R HN 0.833 nan 8.270 nan 0.000 0.480 87 G N -0.228 108.797 108.800 0.376 0.000 2.929 87 G HA2 0.013 3.973 3.960 -0.000 0.000 0.335 87 G HA3 0.013 3.973 3.960 -0.000 0.000 0.335 87 G C -0.312 174.667 174.900 0.131 0.000 1.054 87 G CA -0.231 45.031 45.100 0.270 0.000 1.067 87 G HN 0.642 nan 8.290 nan 0.000 0.472 88 G N 1.687 110.589 108.800 0.171 0.000 2.152 88 G HA2 0.749 4.709 3.960 -0.000 0.000 0.290 88 G HA3 0.749 4.709 3.960 -0.000 0.000 0.290 88 G C -0.044 175.005 174.900 0.248 0.000 1.307 88 G CA -0.017 45.198 45.100 0.191 0.000 1.289 88 G HN 1.382 nan 8.290 nan 0.000 0.612 89 R N 0.097 120.611 120.500 0.024 0.000 2.756 89 R HA 0.376 4.715 4.340 -0.000 0.000 0.264 89 R C -0.297 176.018 176.300 0.025 0.000 1.026 89 R CA -0.302 55.776 56.100 -0.036 0.000 1.121 89 R CB 0.640 30.892 30.300 -0.079 0.000 0.999 89 R HN 0.175 nan 8.270 nan 0.000 0.449 90 V N 1.992 121.847 119.914 -0.097 0.000 2.622 90 V HA 0.120 4.240 4.120 -0.000 0.000 0.296 90 V C 0.125 176.132 176.094 -0.145 0.000 1.174 90 V CA -0.822 61.370 62.300 -0.179 0.000 1.391 90 V CB -0.167 31.371 31.823 -0.475 0.000 1.553 90 V HN 0.785 nan 8.190 nan 0.000 0.581 91 K N 2.482 122.835 120.400 -0.079 0.000 1.819 91 K HA -0.161 4.159 4.320 -0.000 0.000 0.222 91 K C 0.464 177.021 176.600 -0.072 0.000 1.205 91 K CA 1.371 57.619 56.287 -0.064 0.000 1.441 91 K CB -0.809 31.667 32.500 -0.040 0.000 0.860 91 K HN 0.679 nan 8.250 nan 0.000 0.354 92 D N 1.471 121.820 120.400 -0.085 0.000 4.276 92 D HA 0.002 4.642 4.640 -0.000 0.000 0.222 92 D C -1.306 174.942 176.300 -0.086 0.000 0.458 92 D CA -0.142 53.810 54.000 -0.079 0.000 0.660 92 D CB -0.270 40.477 40.800 -0.088 0.000 1.643 92 D HN 0.308 nan 8.370 nan 0.000 0.106 93 L N 1.623 122.787 121.223 -0.099 0.000 2.491 93 L HA 0.544 4.884 4.340 -0.000 0.000 0.267 93 L C -2.473 174.360 176.870 -0.063 0.000 0.971 93 L CA -1.696 53.093 54.840 -0.085 0.000 0.857 93 L CB 1.972 43.957 42.059 -0.122 0.000 1.226 93 L HN -0.187 nan 8.230 nan 0.000 0.408 94 P HA 0.204 nan 4.420 nan 0.000 0.267 94 P C 0.819 178.108 177.300 -0.018 0.000 1.205 94 P CA 0.730 63.814 63.100 -0.027 0.000 0.765 94 P CB 1.175 32.864 31.700 -0.018 0.000 0.828 95 G N 1.814 110.606 108.800 -0.013 0.000 3.079 95 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.214 95 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.214 95 G C 0.077 174.990 174.900 0.022 0.000 1.335 95 G CA -0.086 45.021 45.100 0.011 0.000 0.822 95 G HN 0.537 nan 8.290 nan 0.000 0.545 96 V N 2.314 122.230 119.914 0.003 0.000 2.546 96 V HA 0.135 4.255 4.120 -0.000 0.000 0.279 96 V C 1.521 177.595 176.094 -0.035 0.000 0.968 96 V CA 1.806 64.109 62.300 0.006 0.000 1.157 96 V CB 0.189 31.970 31.823 -0.070 0.000 0.938 96 V HN 0.535 nan 8.190 nan 0.000 0.464 97 R N 3.130 123.624 120.500 -0.009 0.000 2.565 97 R HA 0.318 4.658 4.340 -0.000 0.000 0.347 97 R C -1.074 174.864 176.300 -0.602 0.000 1.010 97 R CA -0.061 55.848 56.100 -0.318 0.000 1.126 97 R CB 0.722 30.731 30.300 -0.485 0.000 1.331 97 R HN 0.705 nan 8.270 nan 0.000 0.552 98 Y N -1.439 118.902 120.300 0.068 0.000 2.519 98 Y HA 0.339 4.888 4.550 -0.000 0.000 0.336 98 Y C -0.268 175.714 175.900 0.137 0.000 1.089 98 Y CA -1.243 56.934 58.100 0.129 0.000 1.025 98 Y CB 1.064 39.588 38.460 0.107 0.000 1.318 98 Y HN -0.058 nan 8.280 nan 0.000 0.452 99 H N 1.554 120.775 119.070 0.253 0.000 2.525 99 H HA 0.600 5.156 4.556 -0.000 0.000 0.340 99 H C -0.614 174.808 175.328 0.157 0.000 1.168 99 H CA -0.643 55.525 56.048 0.201 0.000 1.247 99 H CB 1.294 31.154 29.762 0.163 0.000 1.568 99 H HN 0.542 nan 8.280 nan 0.000 0.536 100 I N 2.093 122.781 120.570 0.197 0.000 2.331 100 I HA 0.069 4.239 4.170 -0.000 0.000 0.292 100 I C -0.227 175.932 176.117 0.069 0.000 0.998 100 I CA -0.732 60.633 61.300 0.109 0.000 1.267 100 I CB 1.182 39.203 38.000 0.035 0.000 1.386 100 I HN 0.244 nan 8.210 nan 0.000 0.476 101 V N 7.711 127.654 119.914 0.049 0.000 2.416 101 V HA 0.020 4.140 4.120 -0.000 0.000 0.267 101 V C 1.038 177.094 176.094 -0.064 0.000 1.007 101 V CA -0.101 62.179 62.300 -0.034 0.000 1.102 101 V CB -0.697 31.026 31.823 -0.166 0.000 1.035 101 V HN 0.612 nan 8.190 nan 0.000 0.473 102 R N 3.439 123.903 120.500 -0.059 0.000 2.811 102 R HA 0.119 4.459 4.340 -0.000 0.000 0.265 102 R C 1.493 177.758 176.300 -0.058 0.000 1.026 102 R CA 0.954 57.018 56.100 -0.060 0.000 1.142 102 R CB -0.023 30.230 30.300 -0.078 0.000 1.027 102 R HN 1.093 nan 8.270 nan 0.000 0.465 103 G N 0.201 108.978 108.800 -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 -0.247 174.597 174.900 -0.094 0.000 1.021 103 G CA 0.614 45.687 45.100 -0.044 0.000 0.798 103 G HN 0.365 nan 8.290 nan 0.000 0.507 104 V N -0.817 119.022 119.914 -0.126 0.000 2.823 104 V HA 0.733 4.853 4.120 -0.000 0.000 0.312 104 V C 0.946 176.959 176.094 -0.135 0.000 1.072 104 V CA -0.525 61.619 62.300 -0.261 0.000 0.937 104 V CB 1.436 32.986 31.823 -0.456 0.000 1.013 104 V HN 0.546 nan 8.190 nan 0.000 0.430 105 Y N 1.190 121.471 120.300 -0.032 0.000 2.875 105 Y HA -0.435 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 1.240 59.328 58.100 -0.021 0.000 2.568 105 Y CB -0.916 37.532 38.460 -0.020 0.000 1.216 105 Y HN 0.698 nan 8.280 nan 0.000 0.629 106 D N 0.902 121.424 120.400 0.204 0.000 2.347 106 D HA 0.224 4.864 4.640 -0.000 0.000 0.215 106 D C 0.366 176.707 176.300 0.068 0.000 0.976 106 D CA 0.919 54.977 54.000 0.097 0.000 0.884 106 D CB -0.133 40.709 40.800 0.071 0.000 0.915 106 D HN 0.569 nan 8.370 nan 0.000 0.526 107 A N 0.756 123.621 122.820 0.074 0.000 2.451 107 A HA 0.539 4.859 4.320 -0.000 0.000 0.266 107 A C 0.323 177.916 177.584 0.016 0.000 1.119 107 A CA -0.306 51.755 52.037 0.039 0.000 0.786 107 A CB 0.088 19.102 19.000 0.024 0.000 1.061 107 A HN 0.179 nan 8.150 nan 0.000 0.503 108 A N 3.204 126.033 122.820 0.015 0.000 2.309 108 A HA 0.647 4.967 4.320 -0.000 0.000 0.298 108 A C 0.971 178.562 177.584 0.011 0.000 1.165 108 A CA 0.095 52.137 52.037 0.008 0.000 0.821 108 A CB 0.191 19.192 19.000 0.002 0.000 1.102 108 A HN 1.623 nan 8.150 nan 0.000 0.500 109 G N 0.220 109.027 108.800 0.011 0.000 2.744 109 G HA2 0.396 4.356 3.960 -0.000 0.000 0.257 109 G HA3 0.396 4.356 3.960 -0.000 0.000 0.257 109 G C -0.050 174.876 174.900 0.042 0.000 1.244 109 G CA -0.256 44.860 45.100 0.027 0.000 0.916 109 G HN 0.897 nan 8.290 nan 0.000 0.564 110 V N 0.390 120.350 119.914 0.076 0.000 2.498 110 V HA 0.222 4.342 4.120 -0.000 0.000 0.279 110 V C 0.681 176.813 176.094 0.065 0.000 1.048 110 V CA -0.537 61.816 62.300 0.089 0.000 0.967 110 V CB 1.242 33.167 31.823 0.170 0.000 0.988 110 V HN 0.687 nan 8.190 nan 0.000 0.473 111 K N 3.431 123.861 120.400 0.049 0.000 2.339 111 K HA 0.171 4.491 4.320 -0.000 0.000 0.286 111 K C 0.051 176.672 176.600 0.035 0.000 1.050 111 K CA -0.056 56.252 56.287 0.034 0.000 0.956 111 K CB 0.179 32.694 32.500 0.025 0.000 0.990 111 K HN 0.802 nan 8.250 nan 0.000 0.475 112 D N 0.965 121.380 120.400 0.026 0.000 3.076 112 D HA -0.177 4.463 4.640 -0.000 0.000 0.218 112 D C -0.476 175.836 176.300 0.020 0.000 1.156 112 D CA 0.861 54.873 54.000 0.020 0.000 0.921 112 D CB -0.752 40.059 40.800 0.018 0.000 1.113 112 D HN 0.513 nan 8.370 nan 0.000 0.418 113 R N 0.659 121.175 120.500 0.027 0.000 2.438 113 R HA 0.336 4.676 4.340 -0.000 0.000 0.287 113 R C 1.248 177.542 176.300 -0.011 0.000 1.077 113 R CA 0.440 56.547 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 0.033 nan 8.270 nan 0.000 0.459 114 K N 1.835 122.219 120.400 -0.026 0.000 2.464 114 K HA 0.171 4.491 4.320 -0.000 0.000 0.206 114 K C 0.542 177.115 176.600 -0.046 0.000 1.186 114 K CA -0.229 56.041 56.287 -0.028 0.000 0.990 114 K CB 0.526 33.015 32.500 -0.018 0.000 1.003 114 K HN 0.314 nan 8.250 nan 0.000 0.562 115 K N 1.374 121.733 120.400 -0.069 0.000 3.323 115 K HA 0.206 4.526 4.320 -0.000 0.000 0.227 115 K C 0.389 176.919 176.600 -0.117 0.000 1.136 115 K CA 0.146 56.383 56.287 -0.084 0.000 1.540 115 K CB -0.496 31.950 32.500 -0.091 0.000 2.096 115 K HN -0.164 nan 8.250 nan 0.000 0.579 116 S N 2.043 117.642 115.700 -0.169 0.000 2.546 116 S HA 0.051 4.521 4.470 -0.000 0.000 0.290 116 S C 1.029 175.479 174.600 -0.250 0.000 1.262 116 S CA 0.203 58.285 58.200 -0.197 0.000 1.083 116 S CB 0.272 63.322 63.200 -0.250 0.000 0.859 116 S HN 0.274 nan 8.310 nan 0.000 0.495 117 R N 1.440 121.858 120.500 -0.136 0.000 2.507 117 R HA 0.102 4.442 4.340 -0.000 0.000 0.230 117 R C 2.351 178.642 176.300 -0.015 0.000 0.897 117 R CA 0.486 56.538 56.100 -0.080 0.000 1.006 117 R CB -0.396 29.879 30.300 -0.042 0.000 1.341 117 R HN 0.626 nan 8.270 nan 0.000 0.604 118 S N 1.722 117.411 115.700 -0.019 0.000 2.374 118 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 118 S C 0.657 175.289 174.600 0.053 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 0.003 0.000 0.861 118 S HN 0.154 nan 8.310 nan 0.000 0.456 119 K N 0.140 120.584 120.400 0.072 0.000 2.218 119 K HA 0.304 4.624 4.320 -0.000 0.000 0.276 119 K C -0.522 176.362 176.600 0.472 0.000 1.022 119 K CA -0.223 56.214 56.287 0.250 0.000 0.946 119 K CB 0.400 33.047 32.500 0.245 0.000 1.000 119 K HN 0.339 nan 8.250 nan 0.000 0.468 120 Y N -0.256 120.041 120.300 -0.005 0.000 4.950 120 Y HA -0.197 4.353 4.550 -0.000 0.000 0.263 120 Y C 0.998 176.889 175.900 -0.014 0.000 0.909 120 Y CA 0.704 58.801 58.100 -0.004 0.000 1.862 120 Y CB -2.486 35.976 38.460 0.004 0.000 1.328 120 Y HN 1.065 nan 8.280 nan 0.000 0.547 121 G N 1.042 109.917 108.800 0.125 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 0.286 175.211 174.900 0.042 0.000 0.930 121 G CA 1.036 46.164 45.100 0.047 0.000 1.008 121 G HN 0.591 nan 8.290 nan 0.000 0.512 122 T N 1.525 116.112 114.554 0.056 0.000 2.771 122 T HA 0.409 4.759 4.350 -0.000 0.000 0.291 122 T C 0.737 175.445 174.700 0.013 0.000 0.954 122 T CA -0.586 61.535 62.100 0.036 0.000 1.045 122 T CB 1.387 70.280 68.868 0.041 0.000 0.917 122 T HN 0.209 nan 8.240 nan 0.000 0.484 123 K N 2.262 122.666 120.400 0.007 0.000 2.414 123 K HA 0.117 4.436 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 -0.508 55.779 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 0.396 nan 8.250 nan 0.000 0.487 124 K N 4.489 124.886 120.400 -0.005 0.000 2.363 124 K HA 0.087 4.407 4.320 -0.000 0.000 0.289 124 K C -2.007 174.590 176.600 -0.005 0.000 1.063 124 K CA -1.080 55.203 56.287 -0.007 0.000 0.967 124 K CB -0.044 32.451 32.500 -0.008 0.000 0.987 124 K HN 0.332 nan 8.250 nan 0.000 0.473 125 P HA 0.174 nan 4.420 nan 0.000 0.274 125 P C -1.110 176.188 177.300 -0.004 0.000 1.246 125 P CA -0.553 62.545 63.100 -0.003 0.000 0.795 125 P CB 0.895 32.594 31.700 -0.003 0.000 1.006 126 K N 0.930 121.329 120.400 -0.003 0.000 2.110 126 K HA 0.180 4.500 4.320 -0.000 0.000 0.263 126 K C 0.816 177.414 176.600 -0.003 0.000 0.975 126 K CA -0.056 56.229 56.287 -0.003 0.000 0.895 126 K CB 0.747 33.246 32.500 -0.002 0.000 1.060 126 K HN 0.221 nan 8.250 nan 0.000 0.448 127 E N 2.513 122.711 120.200 -0.003 0.000 2.364 127 E HA 0.101 4.451 4.350 -0.000 0.000 0.196 127 E C -0.090 176.509 176.600 -0.002 0.000 0.990 127 E CA 0.742 57.140 56.400 -0.003 0.000 0.886 127 E CB 0.065 29.763 29.700 -0.004 0.000 0.866 127 E HN 0.739 nan 8.360 nan 0.000 0.493 128 A N 0.864 123.682 122.820 -0.002 0.000 2.560 128 A HA -0.042 4.278 4.320 -0.000 0.000 0.299 128 A C 0.491 178.074 177.584 -0.002 0.000 1.484 128 A CA 0.977 53.013 52.037 -0.002 0.000 0.749 128 A CB -1.779 17.220 19.000 -0.001 0.000 1.072 128 A HN 0.440 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