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 1evt_1_A DATA FIRST_RESID 8 DATA SEQUENCE YKKPKLLYCS NGGHFLRILP DGTVDGTRDR SDQHIQLQLS AESVGEVYIK DATA SEQUENCE STETGQYLAM DTDGLLYGSQ TPNEECLFLE RLEENHYNTY ISKKHAEKNW DATA SEQUENCE FVGLKKNGSC KRGPRTHYGQ KAILFLPLPV S 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.918 175.900 0.029 0.000 1.272 8 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 8 Y CB 0.000 38.477 38.460 0.028 0.000 1.050 9 K N 1.734 121.909 120.400 -0.374 0.000 2.323 9 K HA 0.228 4.548 4.320 -0.000 0.000 0.197 9 K C 1.006 177.561 176.600 -0.075 0.000 1.043 9 K CA 0.726 56.886 56.287 -0.212 0.000 0.997 9 K CB 0.257 32.549 32.500 -0.347 0.000 0.807 9 K HN 0.295 nan 8.250 nan 0.000 0.497 10 K N 2.611 122.968 120.400 -0.072 0.000 2.202 10 K HA 0.198 4.518 4.320 -0.000 0.000 0.264 10 K C -2.729 173.875 176.600 0.006 0.000 1.010 10 K CA -1.650 54.619 56.287 -0.030 0.000 0.940 10 K CB -0.573 31.908 32.500 -0.031 0.000 0.983 10 K HN -0.148 nan 8.250 nan 0.000 0.475 11 P HA 0.269 nan 4.420 nan 0.000 0.271 11 P C -0.727 176.592 177.300 0.031 0.000 1.218 11 P CA -0.279 62.831 63.100 0.017 0.000 0.780 11 P CB 0.747 32.450 31.700 0.006 0.000 0.901 12 K N 1.244 121.669 120.400 0.041 0.000 2.208 12 K HA 0.715 5.035 4.320 -0.000 0.000 0.241 12 K C -0.805 175.838 176.600 0.072 0.000 1.087 12 K CA -0.928 55.393 56.287 0.057 0.000 0.883 12 K CB 1.043 33.580 32.500 0.062 0.000 1.360 12 K HN 0.230 nan 8.250 nan 0.000 0.496 13 L N 1.437 122.712 121.223 0.086 0.000 2.386 13 L HA 0.479 4.819 4.340 -0.000 0.000 0.271 13 L C -0.924 175.988 176.870 0.070 0.000 0.993 13 L CA -0.838 54.071 54.840 0.114 0.000 0.819 13 L CB 1.528 43.704 42.059 0.196 0.000 1.294 13 L HN 0.300 nan 8.230 nan 0.000 0.414 14 L N 3.219 124.493 121.223 0.085 0.000 2.297 14 L HA 0.334 4.674 4.340 -0.000 0.000 0.277 14 L C -0.751 176.268 176.870 0.249 0.000 1.040 14 L CA -0.526 54.413 54.840 0.165 0.000 0.867 14 L CB 0.505 42.572 42.059 0.014 0.000 1.244 14 L HN 0.527 nan 8.230 nan 0.000 0.433 15 Y N 3.421 123.705 120.300 -0.027 0.000 2.377 15 Y HA 0.157 4.707 4.550 -0.000 0.000 0.330 15 Y C 0.039 175.904 175.900 -0.058 0.000 1.108 15 Y CA -0.174 57.793 58.100 -0.222 0.000 1.308 15 Y CB 1.041 39.262 38.460 -0.399 0.000 1.216 15 Y HN 0.576 nan 8.280 nan 0.000 0.518 16 C N 6.963 125.831 119.300 -0.720 0.000 2.273 16 C HA 0.328 4.788 4.460 -0.000 0.000 0.328 16 C C 1.390 175.793 174.990 -0.977 0.000 1.275 16 C CA 0.124 58.586 59.018 -0.927 0.000 1.704 16 C CB -0.744 26.538 27.740 -0.764 0.000 2.326 16 C HN 1.042 nan 8.230 nan 0.000 0.517 17 S N 3.742 119.041 115.700 -0.669 0.000 2.555 17 S HA -0.130 4.339 4.470 -0.000 0.000 0.230 17 S C 1.381 175.795 174.600 -0.311 0.000 0.978 17 S CA 1.299 59.275 58.200 -0.373 0.000 0.934 17 S CB -0.517 62.498 63.200 -0.310 0.000 0.766 17 S HN 0.882 nan 8.310 nan 0.000 0.533 18 N N 2.003 120.491 118.700 -0.353 0.000 2.244 18 N HA 0.061 4.801 4.740 -0.000 0.000 0.183 18 N C 1.297 176.736 175.510 -0.119 0.000 1.016 18 N CA 1.477 54.394 53.050 -0.222 0.000 0.866 18 N CB -0.358 37.995 38.487 -0.224 0.000 0.980 18 N HN 0.546 nan 8.380 nan 0.000 0.430 19 G N -2.987 105.758 108.800 -0.091 0.000 4.162 19 G HA2 0.358 4.318 3.960 -0.000 0.000 0.252 19 G HA3 0.358 4.318 3.960 -0.000 0.000 0.252 19 G C 0.514 175.325 174.900 -0.149 0.000 1.064 19 G CA 0.132 45.235 45.100 0.006 0.000 0.850 19 G HN 0.467 nan 8.290 nan 0.000 0.454 20 G N 0.134 108.773 108.800 -0.267 0.000 2.136 20 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.242 20 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.242 20 G C 0.046 174.803 174.900 -0.239 0.000 0.989 20 G CA 0.295 45.230 45.100 -0.274 0.000 0.682 20 G HN 0.749 nan 8.290 nan 0.000 0.522 21 H N -0.732 118.246 119.070 -0.153 0.000 2.525 21 H HA 0.573 5.129 4.556 -0.000 0.000 0.339 21 H C 0.290 175.713 175.328 0.160 0.000 1.109 21 H CA -0.079 56.018 56.048 0.082 0.000 1.352 21 H CB 0.529 30.304 29.762 0.021 0.000 1.461 21 H HN 0.211 nan 8.280 nan 0.000 0.533 22 F N 2.503 122.528 119.950 0.126 0.000 2.411 22 F HA 0.079 4.606 4.527 -0.000 0.000 0.355 22 F C 0.186 176.074 175.800 0.148 0.000 1.117 22 F CA -1.101 56.990 58.000 0.151 0.000 1.139 22 F CB 0.708 39.794 39.000 0.144 0.000 1.120 22 F HN 0.272 nan 8.300 nan 0.000 0.493 23 L N 5.393 126.794 121.223 0.296 0.000 2.601 23 L HA 0.022 4.362 4.340 -0.000 0.000 0.277 23 L C 0.099 177.060 176.870 0.152 0.000 1.219 23 L CA 0.625 55.580 54.840 0.191 0.000 0.915 23 L CB -0.165 41.939 42.059 0.075 0.000 1.160 23 L HN 0.655 nan 8.230 nan 0.000 0.494 24 R N 5.317 125.887 120.500 0.115 0.000 2.670 24 R HA 0.636 4.976 4.340 -0.000 0.000 0.289 24 R C -1.247 175.083 176.300 0.051 0.000 0.965 24 R CA -0.696 55.464 56.100 0.099 0.000 0.899 24 R CB 1.056 31.419 30.300 0.106 0.000 1.173 24 R HN 0.719 nan 8.270 nan 0.000 0.456 25 I N 6.482 127.083 120.570 0.052 0.000 2.502 25 I HA 0.205 4.375 4.170 -0.000 0.000 0.276 25 I C -0.362 175.737 176.117 -0.030 0.000 1.057 25 I CA -0.622 60.688 61.300 0.017 0.000 1.163 25 I CB 1.275 39.283 38.000 0.013 0.000 1.288 25 I HN 0.473 nan 8.210 nan 0.000 0.479 26 L N 7.670 128.841 121.223 -0.087 0.000 2.490 26 L HA 0.131 4.471 4.340 -0.000 0.000 0.274 26 L C -0.789 175.967 176.870 -0.190 0.000 1.201 26 L CA -1.165 53.536 54.840 -0.233 0.000 0.869 26 L CB 0.250 42.220 42.059 -0.148 0.000 1.123 26 L HN 0.350 nan 8.230 nan 0.000 0.484 27 P HA -0.206 nan 4.420 nan 0.000 0.223 27 P C 0.297 177.573 177.300 -0.041 0.000 1.140 27 P CA 1.381 64.411 63.100 -0.116 0.000 0.783 27 P CB -0.084 31.551 31.700 -0.108 0.000 0.759 28 D N -2.839 117.534 120.400 -0.045 0.000 2.349 28 D HA 0.279 4.919 4.640 -0.000 0.000 0.214 28 D C 1.416 177.731 176.300 0.025 0.000 1.063 28 D CA 0.361 54.357 54.000 -0.007 0.000 0.847 28 D CB -0.289 40.501 40.800 -0.017 0.000 0.933 28 D HN 0.179 nan 8.370 nan 0.000 0.513 29 G N -0.278 108.544 108.800 0.037 0.000 2.195 29 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.224 29 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.224 29 G C 0.417 175.375 174.900 0.096 0.000 0.990 29 G CA 0.037 45.196 45.100 0.099 0.000 0.639 29 G HN 0.345 nan 8.290 nan 0.000 0.514 30 T N 1.393 115.971 114.554 0.040 0.000 2.834 30 T HA 0.470 4.819 4.350 -0.000 0.000 0.298 30 T C 0.275 174.991 174.700 0.027 0.000 0.966 30 T CA 0.136 62.255 62.100 0.033 0.000 1.141 30 T CB 2.006 70.875 68.868 0.003 0.000 0.905 30 T HN 0.366 nan 8.240 nan 0.000 0.535 31 V N 6.076 126.016 119.914 0.043 0.000 2.370 31 V HA 0.534 4.653 4.120 -0.000 0.000 0.283 31 V C -0.130 175.975 176.094 0.018 0.000 1.023 31 V CA -0.499 61.818 62.300 0.029 0.000 0.857 31 V CB 1.408 33.251 31.823 0.034 0.000 0.985 31 V HN 1.074 nan 8.190 nan 0.000 0.443 32 D N 3.642 124.052 120.400 0.017 0.000 3.103 32 D HA 0.539 5.179 4.640 -0.000 0.000 0.337 32 D C -0.271 176.049 176.300 0.035 0.000 1.356 32 D CA -0.215 53.788 54.000 0.006 0.000 0.951 32 D CB 1.578 42.373 40.800 -0.009 0.000 1.438 32 D HN 0.639 nan 8.370 nan 0.000 0.562 33 G N -1.773 107.032 108.800 0.009 0.000 2.569 33 G HA2 0.599 4.559 3.960 -0.000 0.000 0.300 33 G HA3 0.599 4.559 3.960 -0.000 0.000 0.300 33 G C -1.229 173.788 174.900 0.194 0.000 1.269 33 G CA -0.365 44.799 45.100 0.107 0.000 0.959 33 G HN 0.637 nan 8.290 nan 0.000 0.478 34 T N -1.374 113.371 114.554 0.319 0.000 2.853 34 T HA 0.472 4.822 4.350 -0.000 0.000 0.311 34 T C -0.067 174.715 174.700 0.136 0.000 1.307 34 T CA -0.676 61.571 62.100 0.245 0.000 1.019 34 T CB 1.655 70.578 68.868 0.093 0.000 1.264 34 T HN 0.395 nan 8.240 nan 0.000 0.497 35 R N 1.248 121.741 120.500 -0.012 0.000 2.507 35 R HA 0.249 4.589 4.340 -0.000 0.000 0.298 35 R C -0.696 175.451 176.300 -0.255 0.000 0.999 35 R CA -0.328 55.691 56.100 -0.134 0.000 1.082 35 R CB 0.227 30.449 30.300 -0.129 0.000 1.246 35 R HN 0.473 nan 8.270 nan 0.000 0.553 36 D N 0.321 120.550 120.400 -0.286 0.000 2.381 36 D HA 0.138 4.777 4.640 -0.000 0.000 0.235 36 D C 0.661 176.718 176.300 -0.405 0.000 1.068 36 D CA -0.489 53.348 54.000 -0.271 0.000 0.832 36 D CB 1.023 41.745 40.800 -0.130 0.000 1.101 36 D HN -0.119 nan 8.370 nan 0.000 0.515 37 R N 1.537 121.786 120.500 -0.417 0.000 2.276 37 R HA -0.012 4.328 4.340 -0.000 0.000 0.203 37 R C 1.552 177.767 176.300 -0.142 0.000 1.017 37 R CA 0.848 56.743 56.100 -0.341 0.000 1.010 37 R CB 0.141 30.328 30.300 -0.189 0.000 0.900 37 R HN 0.461 nan 8.270 nan 0.000 0.469 38 S N 0.012 115.644 115.700 -0.114 0.000 2.558 38 S HA -0.046 4.423 4.470 -0.000 0.000 0.217 38 S C 0.648 175.215 174.600 -0.055 0.000 0.975 38 S CA -0.307 57.854 58.200 -0.064 0.000 0.912 38 S CB 0.028 63.198 63.200 -0.050 0.000 0.776 38 S HN 0.117 nan 8.310 nan 0.000 0.526 39 D N 1.930 122.293 120.400 -0.061 0.000 2.487 39 D HA 0.125 4.765 4.640 -0.000 0.000 0.243 39 D C 1.260 177.542 176.300 -0.030 0.000 1.154 39 D CA 0.797 54.785 54.000 -0.019 0.000 0.876 39 D CB 0.936 41.734 40.800 -0.003 0.000 1.161 39 D HN 0.474 nan 8.370 nan 0.000 0.478 40 Q N 3.149 122.905 119.800 -0.073 0.000 2.488 40 Q HA -0.121 4.219 4.340 -0.000 0.000 0.211 40 Q C 1.019 176.799 176.000 -0.366 0.000 0.967 40 Q CA 1.419 57.084 55.803 -0.229 0.000 0.926 40 Q CB -0.610 27.930 28.738 -0.328 0.000 0.992 40 Q HN 0.744 nan 8.270 nan 0.000 0.506 41 H N -1.024 118.051 119.070 0.009 0.000 2.486 41 H HA 0.356 4.911 4.556 -0.000 0.000 0.284 41 H C 1.385 176.732 175.328 0.031 0.000 1.103 41 H CA 0.224 56.280 56.048 0.013 0.000 1.089 41 H CB 0.297 30.066 29.762 0.011 0.000 1.603 41 H HN 0.653 nan 8.280 nan 0.000 0.557 42 I N -2.296 118.344 120.570 0.116 0.000 3.941 42 I HA 0.166 4.336 4.170 -0.000 0.000 0.321 42 I C -0.207 175.984 176.117 0.123 0.000 1.284 42 I CA -0.267 61.123 61.300 0.149 0.000 1.226 42 I CB 0.201 38.331 38.000 0.216 0.000 1.045 42 I HN -0.111 nan 8.210 nan 0.000 0.420 43 Q N 3.219 123.060 119.800 0.069 0.000 2.307 43 Q HA 0.548 4.888 4.340 -0.000 0.000 0.261 43 Q C -0.861 175.149 176.000 0.017 0.000 1.051 43 Q CA 0.605 56.435 55.803 0.045 0.000 0.911 43 Q CB 1.035 29.782 28.738 0.014 0.000 1.227 43 Q HN 0.439 nan 8.270 nan 0.000 0.418 44 L N 1.755 122.987 121.223 0.015 0.000 2.334 44 L HA 0.560 4.899 4.340 -0.000 0.000 0.273 44 L C -0.234 176.629 176.870 -0.012 0.000 1.013 44 L CA -1.258 53.572 54.840 -0.018 0.000 0.816 44 L CB 1.612 43.646 42.059 -0.042 0.000 1.278 44 L HN 0.384 nan 8.230 nan 0.000 0.431 45 Q N 2.354 122.138 119.800 -0.027 0.000 2.413 45 Q HA 0.472 4.811 4.340 -0.000 0.000 0.258 45 Q C -1.384 174.634 176.000 0.031 0.000 1.037 45 Q CA -0.403 55.401 55.803 0.002 0.000 0.764 45 Q CB 1.178 29.907 28.738 -0.015 0.000 1.217 45 Q HN 0.415 nan 8.270 nan 0.000 0.490 46 L N 1.970 123.230 121.223 0.062 0.000 2.371 46 L HA 0.588 4.928 4.340 -0.000 0.000 0.272 46 L C -0.284 176.674 176.870 0.147 0.000 1.124 46 L CA 0.481 55.380 54.840 0.099 0.000 0.816 46 L CB 1.480 43.594 42.059 0.093 0.000 1.129 46 L HN 0.651 nan 8.230 nan 0.000 0.448 47 S N 1.078 116.889 115.700 0.184 0.000 2.546 47 S HA 0.843 5.312 4.470 -0.000 0.000 0.274 47 S C -0.766 173.918 174.600 0.141 0.000 1.121 47 S CA -0.885 57.430 58.200 0.191 0.000 0.887 47 S CB 1.795 65.148 63.200 0.255 0.000 1.094 47 S HN 0.709 nan 8.310 nan 0.000 0.474 48 A N 1.087 123.958 122.820 0.086 0.000 2.260 48 A HA 0.627 4.947 4.320 -0.000 0.000 0.308 48 A C 0.830 178.419 177.584 0.008 0.000 1.254 48 A CA -0.386 51.660 52.037 0.015 0.000 0.874 48 A CB 0.520 19.515 19.000 -0.009 0.000 1.153 48 A HN 0.869 nan 8.150 nan 0.000 0.527 49 E N 1.872 122.022 120.200 -0.083 0.000 2.170 49 E HA 0.074 4.424 4.350 -0.000 0.000 0.191 49 E C 0.228 176.804 176.600 -0.041 0.000 0.981 49 E CA 1.493 57.857 56.400 -0.059 0.000 0.830 49 E CB 0.190 29.756 29.700 -0.224 0.000 0.775 49 E HN 0.586 nan 8.360 nan 0.000 0.470 50 S N -1.544 114.119 115.700 -0.063 0.000 2.656 50 S HA 0.403 4.873 4.470 -0.000 0.000 0.273 50 S C -1.144 173.430 174.600 -0.044 0.000 1.168 50 S CA -0.662 57.510 58.200 -0.046 0.000 0.817 50 S CB 1.504 64.672 63.200 -0.053 0.000 1.146 50 S HN -0.066 nan 8.310 nan 0.000 0.475 51 V N 2.130 122.022 119.914 -0.036 0.000 2.617 51 V HA 0.337 4.457 4.120 -0.000 0.000 0.304 51 V C 1.655 177.731 176.094 -0.030 0.000 1.040 51 V CA 1.715 63.995 62.300 -0.033 0.000 1.149 51 V CB -0.197 31.609 31.823 -0.030 0.000 0.914 51 V HN 1.474 nan 8.190 nan 0.000 0.487 52 G N 3.787 112.575 108.800 -0.021 0.000 2.257 52 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.267 52 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.267 52 G C 0.075 174.979 174.900 0.006 0.000 0.984 52 G CA 0.497 45.593 45.100 -0.005 0.000 0.626 52 G HN 0.769 nan 8.290 nan 0.000 0.540 53 E N 0.138 120.324 120.200 -0.023 0.000 2.151 53 E HA 0.572 4.922 4.350 -0.000 0.000 0.275 53 E C 0.080 176.635 176.600 -0.075 0.000 0.936 53 E CA -0.443 55.927 56.400 -0.049 0.000 0.777 53 E CB 2.629 32.261 29.700 -0.113 0.000 1.108 53 E HN 0.802 nan 8.360 nan 0.000 0.401 54 V N 0.279 120.182 119.914 -0.018 0.000 3.001 54 V HA 0.563 4.683 4.120 -0.000 0.000 0.314 54 V C -1.281 174.805 176.094 -0.013 0.000 1.099 54 V CA -0.829 61.468 62.300 -0.006 0.000 0.989 54 V CB 1.152 33.058 31.823 0.139 0.000 1.040 54 V HN 0.517 nan 8.190 nan 0.000 0.434 55 Y N 1.785 122.185 120.300 0.167 0.000 2.496 55 Y HA 0.790 5.340 4.550 -0.000 0.000 0.331 55 Y C 0.175 176.168 175.900 0.154 0.000 1.140 55 Y CA -1.458 56.776 58.100 0.223 0.000 1.166 55 Y CB 1.875 40.515 38.460 0.299 0.000 1.249 55 Y HN 0.600 nan 8.280 nan 0.000 0.479 56 I N 2.878 123.641 120.570 0.322 0.000 2.540 56 I HA 0.276 4.446 4.170 -0.000 0.000 0.280 56 I C -1.255 174.848 176.117 -0.023 0.000 1.083 56 I CA -0.724 60.613 61.300 0.063 0.000 1.080 56 I CB 1.286 39.231 38.000 -0.093 0.000 1.205 56 I HN 0.519 nan 8.210 nan 0.000 0.459 57 K N 3.883 124.195 120.400 -0.147 0.000 2.371 57 K HA 0.596 4.915 4.320 -0.000 0.000 0.251 57 K C -0.445 176.035 176.600 -0.200 0.000 0.934 57 K CA -0.629 55.462 56.287 -0.325 0.000 0.798 57 K CB 2.152 34.144 32.500 -0.845 0.000 1.204 57 K HN 0.300 nan 8.250 nan 0.000 0.427 58 S N 1.314 116.923 115.700 -0.153 0.000 2.537 58 S HA -0.021 4.449 4.470 -0.000 0.000 0.286 58 S C 0.984 175.533 174.600 -0.085 0.000 1.299 58 S CA 0.100 58.260 58.200 -0.068 0.000 1.067 58 S CB 0.270 63.473 63.200 0.005 0.000 0.864 58 S HN 0.756 nan 8.310 nan 0.000 0.494 59 T N 2.226 116.746 114.554 -0.057 0.000 2.942 59 T HA -0.012 4.337 4.350 -0.000 0.000 0.265 59 T C 1.493 176.163 174.700 -0.050 0.000 1.062 59 T CA 0.960 63.026 62.100 -0.057 0.000 1.139 59 T CB -0.315 68.528 68.868 -0.042 0.000 0.883 59 T HN 0.621 nan 8.240 nan 0.000 0.468 60 E N 1.985 122.155 120.200 -0.049 0.000 2.028 60 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 60 E C 2.410 179.011 176.600 0.001 0.000 0.984 60 E CA 1.996 58.358 56.400 -0.062 0.000 0.800 60 E CB -0.482 29.101 29.700 -0.195 0.000 0.758 60 E HN 0.741 nan 8.360 nan 0.000 0.448 61 T N -4.209 110.377 114.554 0.054 0.000 3.014 61 T HA 0.280 4.630 4.350 -0.000 0.000 0.250 61 T C 1.418 176.123 174.700 0.009 0.000 1.060 61 T CA 0.528 62.665 62.100 0.061 0.000 1.040 61 T CB 0.332 69.265 68.868 0.110 0.000 0.971 61 T HN 0.319 nan 8.240 nan 0.000 0.497 62 G N 1.491 110.264 108.800 -0.045 0.000 2.147 62 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 62 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 62 G C -0.290 174.533 174.900 -0.128 0.000 1.005 62 G CA 0.053 45.089 45.100 -0.107 0.000 0.713 62 G HN 0.695 nan 8.290 nan 0.000 0.515 63 Q N -0.913 118.829 119.800 -0.096 0.000 2.235 63 Q HA 0.603 4.943 4.340 -0.000 0.000 0.250 63 Q C -0.481 175.439 176.000 -0.134 0.000 0.909 63 Q CA -0.648 55.142 55.803 -0.022 0.000 0.910 63 Q CB 1.037 29.792 28.738 0.028 0.000 1.223 63 Q HN 0.390 nan 8.270 nan 0.000 0.432 64 Y N 0.772 121.055 120.300 -0.029 0.000 2.352 64 Y HA 0.268 4.817 4.550 -0.000 0.000 0.326 64 Y C -0.045 175.825 175.900 -0.050 0.000 1.166 64 Y CA -0.890 57.193 58.100 -0.029 0.000 1.182 64 Y CB 0.718 39.150 38.460 -0.047 0.000 1.216 64 Y HN 0.491 nan 8.280 nan 0.000 0.474 65 L N 2.921 124.219 121.223 0.125 0.000 2.380 65 L HA 0.677 5.016 4.340 -0.000 0.000 0.273 65 L C -0.300 176.671 176.870 0.169 0.000 1.138 65 L CA 0.114 54.984 54.840 0.050 0.000 0.832 65 L CB -0.078 41.958 42.059 -0.038 0.000 1.124 65 L HN 0.730 nan 8.230 nan 0.000 0.454 66 A N 5.880 128.654 122.820 -0.077 0.000 2.594 66 A HA 0.750 5.070 4.320 -0.000 0.000 0.291 66 A C -1.295 176.267 177.584 -0.037 0.000 1.105 66 A CA -0.691 51.254 52.037 -0.154 0.000 0.694 66 A CB 1.420 20.007 19.000 -0.688 0.000 1.291 66 A HN 0.764 nan 8.150 nan 0.000 0.410 67 M N 2.169 121.897 119.600 0.214 0.000 2.259 67 M HA 0.401 4.880 4.480 -0.000 0.000 0.304 67 M C -1.074 175.534 176.300 0.513 0.000 1.019 67 M CA -0.634 54.909 55.300 0.403 0.000 0.922 67 M CB 1.340 34.220 32.600 0.468 0.000 1.600 67 M HN 0.965 nan 8.290 nan 0.000 0.433 68 D N 2.676 123.394 120.400 0.530 0.000 2.414 68 D HA 0.131 4.770 4.640 -0.000 0.000 0.251 68 D C 0.465 176.956 176.300 0.319 0.000 1.252 68 D CA -0.225 53.992 54.000 0.362 0.000 0.999 68 D CB 0.318 41.188 40.800 0.116 0.000 1.093 68 D HN 0.654 nan 8.370 nan 0.000 0.515 69 T N -0.661 114.056 114.554 0.271 0.000 3.098 69 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 69 T C 0.646 175.498 174.700 0.254 0.000 1.145 69 T CA 0.764 63.035 62.100 0.284 0.000 1.092 69 T CB -0.155 68.854 68.868 0.235 0.000 0.908 69 T HN 0.376 nan 8.240 nan 0.000 0.526 70 D N 0.894 121.386 120.400 0.153 0.000 2.240 70 D HA 0.155 4.795 4.640 -0.000 0.000 0.206 70 D C 1.655 177.832 176.300 -0.207 0.000 0.963 70 D CA 0.962 54.987 54.000 0.043 0.000 0.863 70 D CB -0.011 40.788 40.800 -0.002 0.000 0.973 70 D HN 0.509 nan 8.370 nan 0.000 0.501 71 G N 0.574 109.257 108.800 -0.194 0.000 2.173 71 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.174 71 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.174 71 G C -0.204 174.575 174.900 -0.201 0.000 1.025 71 G CA -0.407 44.365 45.100 -0.546 0.000 0.706 71 G HN 0.216 nan 8.290 nan 0.000 0.499 72 L N 0.737 121.963 121.223 0.004 0.000 2.313 72 L HA 0.564 4.904 4.340 -0.000 0.000 0.283 72 L C 0.882 177.883 176.870 0.218 0.000 1.013 72 L CA -1.027 53.855 54.840 0.070 0.000 0.816 72 L CB 1.579 43.670 42.059 0.053 0.000 1.236 72 L HN 0.045 nan 8.230 nan 0.000 0.419 73 L N 4.404 125.725 121.223 0.165 0.000 2.416 73 L HA 0.283 4.622 4.340 -0.000 0.000 0.272 73 L C -0.589 176.427 176.870 0.244 0.000 1.161 73 L CA -0.049 54.894 54.840 0.172 0.000 0.845 73 L CB 0.108 42.208 42.059 0.068 0.000 1.119 73 L HN 0.515 nan 8.230 nan 0.000 0.464 74 Y N 0.325 120.682 120.300 0.094 0.000 2.624 74 Y HA 0.697 5.247 4.550 -0.000 0.000 0.334 74 Y C -0.178 175.777 175.900 0.091 0.000 1.155 74 Y CA -1.417 56.727 58.100 0.073 0.000 1.046 74 Y CB 0.978 39.478 38.460 0.067 0.000 1.316 74 Y HN 0.496 nan 8.280 nan 0.000 0.457 75 G N 0.974 109.855 108.800 0.136 0.000 2.390 75 G HA2 0.426 4.386 3.960 -0.000 0.000 0.270 75 G HA3 0.426 4.386 3.960 -0.000 0.000 0.270 75 G C -1.035 173.960 174.900 0.158 0.000 1.211 75 G CA -0.465 44.674 45.100 0.066 0.000 0.842 75 G HN 0.676 nan 8.290 nan 0.000 0.519 76 S N 1.034 116.792 115.700 0.096 0.000 2.498 76 S HA 0.302 4.772 4.470 -0.000 0.000 0.317 76 S C 1.078 175.801 174.600 0.205 0.000 1.090 76 S CA -0.664 57.647 58.200 0.184 0.000 1.089 76 S CB 1.418 64.680 63.200 0.103 0.000 0.997 76 S HN 0.514 nan 8.310 nan 0.000 0.470 77 Q N 1.977 121.876 119.800 0.166 0.000 2.170 77 Q HA 0.033 4.372 4.340 -0.000 0.000 0.203 77 Q C 0.946 177.038 176.000 0.153 0.000 0.976 77 Q CA 1.331 57.217 55.803 0.139 0.000 0.858 77 Q CB -0.209 28.586 28.738 0.094 0.000 0.907 77 Q HN 0.808 nan 8.270 nan 0.000 0.433 78 T N -2.581 112.026 114.554 0.089 0.000 2.900 78 T HA 0.575 4.924 4.350 -0.000 0.000 0.295 78 T C -2.897 171.636 174.700 -0.277 0.000 1.044 78 T CA -2.386 59.684 62.100 -0.049 0.000 0.995 78 T CB 2.682 71.519 68.868 -0.052 0.000 1.072 78 T HN -0.206 nan 8.240 nan 0.000 0.473 79 P HA 0.298 nan 4.420 nan 0.000 0.275 79 P C -0.948 176.119 177.300 -0.388 0.000 1.228 79 P CA -0.218 62.309 63.100 -0.954 0.000 0.786 79 P CB 0.751 31.466 31.700 -1.642 0.000 0.927 80 N N 0.674 119.256 118.700 -0.198 0.000 3.308 80 N HA 0.035 4.775 4.740 -0.000 0.000 0.276 80 N C 0.498 176.011 175.510 0.006 0.000 1.533 80 N CA -0.686 52.329 53.050 -0.058 0.000 0.878 80 N CB 0.533 39.000 38.487 -0.033 0.000 1.566 80 N HN 0.112 nan 8.380 nan 0.000 0.546 81 E N 0.622 120.813 120.200 -0.014 0.000 2.171 81 E HA -0.203 4.146 4.350 -0.000 0.000 0.197 81 E C 0.809 177.358 176.600 -0.085 0.000 0.997 81 E CA 1.732 58.102 56.400 -0.050 0.000 0.810 81 E CB -0.328 29.334 29.700 -0.063 0.000 0.738 81 E HN 0.588 nan 8.360 nan 0.000 0.467 82 E N -0.217 119.965 120.200 -0.031 0.000 2.511 82 E HA -0.019 4.331 4.350 -0.000 0.000 0.196 82 E C 1.150 177.665 176.600 -0.142 0.000 1.066 82 E CA 0.585 56.971 56.400 -0.023 0.000 0.871 82 E CB -0.002 29.790 29.700 0.153 0.000 0.863 82 E HN 0.386 nan 8.360 nan 0.000 0.520 83 C N 0.374 119.616 119.300 -0.098 0.000 2.611 83 C HA 0.193 4.653 4.460 -0.000 0.000 0.282 83 C C 1.213 176.146 174.990 -0.094 0.000 1.321 83 C CA -0.510 58.511 59.018 0.004 0.000 1.747 83 C CB -0.294 27.546 27.740 0.167 0.000 2.124 83 C HN 0.252 nan 8.230 nan 0.000 0.531 84 L N 1.622 122.698 121.223 -0.244 0.000 2.360 84 L HA 0.319 4.659 4.340 -0.000 0.000 0.276 84 L C -0.739 175.805 176.870 -0.543 0.000 1.121 84 L CA 0.434 55.059 54.840 -0.359 0.000 0.845 84 L CB 0.233 42.084 42.059 -0.347 0.000 1.143 84 L HN 0.168 nan 8.230 nan 0.000 0.452 85 F N 3.000 122.937 119.950 -0.021 0.000 2.546 85 F HA 0.460 4.987 4.527 -0.000 0.000 0.320 85 F C -0.046 175.795 175.800 0.069 0.000 1.076 85 F CA -0.694 57.340 58.000 0.056 0.000 0.928 85 F CB 1.600 40.670 39.000 0.117 0.000 1.189 85 F HN 0.148 nan 8.300 nan 0.000 0.465 86 L N 2.393 123.768 121.223 0.253 0.000 2.281 86 L HA 0.294 4.634 4.340 -0.000 0.000 0.285 86 L C 0.047 177.020 176.870 0.171 0.000 1.074 86 L CA -0.167 54.759 54.840 0.144 0.000 0.817 86 L CB 0.920 43.020 42.059 0.068 0.000 1.168 86 L HN 0.646 nan 8.230 nan 0.000 0.434 87 E N 5.635 125.905 120.200 0.117 0.000 2.134 87 E HA 0.308 4.657 4.350 -0.000 0.000 0.278 87 E C -0.833 175.723 176.600 -0.075 0.000 0.959 87 E CA -0.678 55.703 56.400 -0.031 0.000 0.783 87 E CB 1.145 30.911 29.700 0.110 0.000 1.095 87 E HN 0.447 nan 8.360 nan 0.000 0.399 88 R N 4.897 125.314 120.500 -0.138 0.000 2.575 88 R HA 0.256 4.596 4.340 -0.000 0.000 0.293 88 R C -1.435 174.840 176.300 -0.042 0.000 0.983 88 R CA -0.922 55.153 56.100 -0.042 0.000 0.887 88 R CB 1.073 31.391 30.300 0.029 0.000 1.184 88 R HN 0.452 nan 8.270 nan 0.000 0.445 89 L N 4.794 126.014 121.223 -0.006 0.000 2.283 89 L HA 0.276 4.616 4.340 -0.000 0.000 0.287 89 L C -0.280 176.634 176.870 0.074 0.000 1.073 89 L CA 0.171 55.023 54.840 0.021 0.000 0.822 89 L CB 0.704 42.765 42.059 0.004 0.000 1.186 89 L HN 0.568 nan 8.230 nan 0.000 0.436 90 E N 3.520 123.789 120.200 0.115 0.000 2.371 90 E HA 0.041 4.390 4.350 -0.000 0.000 0.257 90 E C 0.743 177.446 176.600 0.172 0.000 1.134 90 E CA -0.165 56.326 56.400 0.151 0.000 0.919 90 E CB 0.532 30.334 29.700 0.170 0.000 1.025 90 E HN 0.617 nan 8.360 nan 0.000 0.438 91 E N 0.962 121.250 120.200 0.148 0.000 2.160 91 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 91 E C 1.132 177.754 176.600 0.037 0.000 0.991 91 E CA 1.152 57.619 56.400 0.112 0.000 0.810 91 E CB -0.076 29.672 29.700 0.080 0.000 0.742 91 E HN 0.396 nan 8.360 nan 0.000 0.466 92 N N 0.417 119.159 118.700 0.069 0.000 2.575 92 N HA -0.159 4.581 4.740 -0.000 0.000 0.192 92 N C -0.343 175.202 175.510 0.058 0.000 1.200 92 N CA 0.724 53.795 53.050 0.034 0.000 0.897 92 N CB -0.068 38.506 38.487 0.144 0.000 0.990 92 N HN 0.145 nan 8.380 nan 0.000 0.449 93 H N -3.036 116.023 119.070 -0.017 0.000 3.237 93 H HA -0.186 4.370 4.556 -0.000 0.000 0.231 93 H C -0.955 174.246 175.328 -0.212 0.000 1.148 93 H CA 0.716 56.691 56.048 -0.121 0.000 1.155 93 H CB -2.410 27.239 29.762 -0.187 0.000 1.210 93 H HN 0.398 nan 8.280 nan 0.000 0.317 94 Y N 0.046 120.419 120.300 0.123 0.000 2.545 94 Y HA 0.505 5.054 4.550 -0.000 0.000 0.324 94 Y C 1.048 176.984 175.900 0.060 0.000 1.220 94 Y CA -0.779 57.370 58.100 0.081 0.000 1.290 94 Y CB 0.906 39.393 38.460 0.045 0.000 1.355 94 Y HN -0.011 nan 8.280 nan 0.000 0.516 95 N N -0.245 118.622 118.700 0.279 0.000 2.417 95 N HA 0.494 5.234 4.740 -0.000 0.000 0.300 95 N C -1.174 174.376 175.510 0.067 0.000 1.102 95 N CA -0.517 52.574 53.050 0.069 0.000 0.886 95 N CB 1.683 40.172 38.487 0.002 0.000 1.203 95 N HN 0.627 nan 8.380 nan 0.000 0.496 96 T N -1.452 113.028 114.554 -0.124 0.000 2.900 96 T HA 0.601 4.951 4.350 -0.000 0.000 0.295 96 T C -1.248 173.321 174.700 -0.219 0.000 1.044 96 T CA -0.619 61.516 62.100 0.057 0.000 0.995 96 T CB 0.823 69.843 68.868 0.252 0.000 1.072 96 T HN 0.267 nan 8.240 nan 0.000 0.473 97 Y N 1.190 121.630 120.300 0.234 0.000 2.332 97 Y HA 0.577 5.127 4.550 -0.000 0.000 0.326 97 Y C -0.024 176.013 175.900 0.228 0.000 0.978 97 Y CA -1.168 57.010 58.100 0.129 0.000 1.205 97 Y CB 1.231 39.599 38.460 -0.152 0.000 1.131 97 Y HN 0.592 nan 8.280 nan 0.000 0.462 98 I N 2.247 123.017 120.570 0.334 0.000 2.385 98 I HA 0.203 4.372 4.170 -0.000 0.000 0.294 98 I C 0.414 176.754 176.117 0.372 0.000 0.988 98 I CA -0.766 60.651 61.300 0.195 0.000 1.265 98 I CB 1.601 39.558 38.000 -0.072 0.000 1.388 98 I HN 0.552 nan 8.210 nan 0.000 0.480 99 S N 5.869 121.802 115.700 0.388 0.000 2.546 99 S HA -0.033 4.437 4.470 -0.000 0.000 0.290 99 S C 1.232 175.834 174.600 0.004 0.000 1.262 99 S CA -0.160 58.176 58.200 0.228 0.000 1.083 99 S CB 0.451 63.877 63.200 0.377 0.000 0.859 99 S HN 0.609 nan 8.310 nan 0.000 0.495 100 K N 4.811 125.114 120.400 -0.161 0.000 2.057 100 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 100 K C 1.962 178.451 176.600 -0.185 0.000 1.049 100 K CA 1.818 58.011 56.287 -0.156 0.000 0.931 100 K CB -0.390 31.987 32.500 -0.205 0.000 0.714 100 K HN 0.828 nan 8.250 nan 0.000 0.440 101 K N -0.554 119.704 120.400 -0.236 0.000 2.103 101 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 101 K C 0.713 176.990 176.600 -0.538 0.000 1.052 101 K CA 1.098 57.170 56.287 -0.358 0.000 0.945 101 K CB 0.030 32.299 32.500 -0.384 0.000 0.722 101 K HN 0.226 nan 8.250 nan 0.000 0.443 102 H N -0.417 118.531 119.070 -0.203 0.000 2.490 102 H HA 0.255 4.811 4.556 -0.000 0.000 0.285 102 H C 0.895 176.025 175.328 -0.330 0.000 1.127 102 H CA 0.284 56.091 56.048 -0.402 0.000 0.993 102 H CB 0.906 30.296 29.762 -0.620 0.000 1.653 102 H HN 0.288 nan 8.280 nan 0.000 0.557 103 A N 1.100 123.822 122.820 -0.162 0.000 1.845 103 A HA -0.211 4.108 4.320 -0.000 0.000 0.215 103 A C 2.274 179.768 177.584 -0.149 0.000 1.195 103 A CA 1.697 53.655 52.037 -0.132 0.000 0.616 103 A CB -0.318 18.612 19.000 -0.116 0.000 0.832 103 A HN 0.544 nan 8.150 nan 0.000 0.443 104 E N 0.508 120.611 120.200 -0.161 0.000 2.136 104 E HA -0.326 4.023 4.350 -0.000 0.000 0.208 104 E C 1.642 178.166 176.600 -0.127 0.000 1.035 104 E CA 2.080 58.399 56.400 -0.135 0.000 0.838 104 E CB -0.225 29.390 29.700 -0.142 0.000 0.748 104 E HN 0.712 nan 8.360 nan 0.000 0.459 105 K N 0.067 120.346 120.400 -0.203 0.000 2.432 105 K HA 0.057 4.377 4.320 -0.000 0.000 0.196 105 K C 0.117 176.733 176.600 0.028 0.000 1.038 105 K CA 0.626 56.830 56.287 -0.139 0.000 0.986 105 K CB -0.172 32.076 32.500 -0.420 0.000 0.782 105 K HN 0.227 nan 8.250 nan 0.000 0.485 106 N N 0.224 118.894 118.700 -0.049 0.000 2.725 106 N HA -0.134 4.606 4.740 -0.000 0.000 0.256 106 N C -1.631 173.905 175.510 0.043 0.000 1.087 106 N CA -0.206 52.779 53.050 -0.108 0.000 0.690 106 N CB -0.512 37.955 38.487 -0.033 0.000 0.891 106 N HN 0.235 nan 8.380 nan 0.000 0.553 107 W N 2.119 123.296 121.300 -0.204 0.000 2.311 107 W HA 0.430 5.090 4.660 -0.000 0.000 0.317 107 W C 0.031 176.518 176.519 -0.054 0.000 1.065 107 W CA -0.468 56.852 57.345 -0.042 0.000 1.364 107 W CB -0.319 29.174 29.460 0.054 0.000 1.233 107 W HN 0.078 nan 8.180 nan 0.000 0.409 108 F N 1.614 121.737 119.950 0.289 0.000 2.378 108 F HA 0.415 4.942 4.527 -0.000 0.000 0.325 108 F C 0.572 176.487 175.800 0.191 0.000 1.097 108 F CA -1.034 57.111 58.000 0.243 0.000 1.079 108 F CB 0.429 39.546 39.000 0.194 0.000 1.240 108 F HN -0.286 nan 8.300 nan 0.000 0.519 109 V N 1.515 121.653 119.914 0.374 0.000 2.432 109 V HA 0.699 4.819 4.120 -0.000 0.000 0.275 109 V C 0.344 176.641 176.094 0.339 0.000 1.043 109 V CA 0.067 62.453 62.300 0.143 0.000 0.925 109 V CB 0.625 32.297 31.823 -0.251 0.000 0.985 109 V HN 0.911 nan 8.190 nan 0.000 0.466 110 G N 4.538 113.511 108.800 0.288 0.000 2.788 110 G HA2 0.807 4.767 3.960 -0.000 0.000 0.293 110 G HA3 0.807 4.767 3.960 -0.000 0.000 0.293 110 G C -1.841 173.182 174.900 0.204 0.000 1.392 110 G CA -0.662 44.627 45.100 0.315 0.000 0.810 110 G HN 0.576 nan 8.290 nan 0.000 0.508 111 L N -0.447 120.810 121.223 0.057 0.000 2.518 111 L HA 0.489 4.828 4.340 -0.000 0.000 0.257 111 L C -0.251 176.566 176.870 -0.089 0.000 0.980 111 L CA -0.875 53.957 54.840 -0.013 0.000 0.837 111 L CB 2.812 44.868 42.059 -0.006 0.000 1.410 111 L HN 0.431 nan 8.230 nan 0.000 0.410 112 K N 0.878 121.216 120.400 -0.103 0.000 2.090 112 K HA 0.351 4.671 4.320 -0.000 0.000 0.249 112 K C 0.476 177.009 176.600 -0.112 0.000 0.995 112 K CA -0.911 55.315 56.287 -0.102 0.000 0.914 112 K CB 0.960 33.409 32.500 -0.085 0.000 1.057 112 K HN 0.370 nan 8.250 nan 0.000 0.462 113 K N 1.255 121.613 120.400 -0.070 0.000 2.242 113 K HA -0.227 4.093 4.320 -0.000 0.000 0.206 113 K C 1.111 177.722 176.600 0.017 0.000 1.045 113 K CA 2.075 58.349 56.287 -0.022 0.000 0.930 113 K CB -0.391 32.097 32.500 -0.020 0.000 0.726 113 K HN 0.631 nan 8.250 nan 0.000 0.462 114 N N -1.566 117.088 118.700 -0.077 0.000 2.230 114 N HA 0.090 4.829 4.740 -0.000 0.000 0.202 114 N C 0.824 176.052 175.510 -0.470 0.000 1.119 114 N CA 0.665 53.651 53.050 -0.106 0.000 0.851 114 N CB 0.731 39.182 38.487 -0.060 0.000 0.990 114 N HN 0.135 nan 8.380 nan 0.000 0.497 115 G N -0.928 107.444 108.800 -0.712 0.000 2.184 115 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.264 115 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.264 115 G C 0.039 174.732 174.900 -0.345 0.000 0.975 115 G CA 0.405 44.969 45.100 -0.893 0.000 0.642 115 G HN 0.640 nan 8.290 nan 0.000 0.536 116 S N -0.603 114.963 115.700 -0.222 0.000 2.565 116 S HA 0.422 4.892 4.470 -0.000 0.000 0.274 116 S C 1.289 175.843 174.600 -0.077 0.000 1.309 116 S CA 0.254 58.384 58.200 -0.116 0.000 1.043 116 S CB 0.450 63.599 63.200 -0.086 0.000 0.939 116 S HN 1.561 nan 8.310 nan 0.000 0.504 117 C N 5.428 124.703 119.300 -0.042 0.000 2.378 117 C HA 0.152 4.612 4.460 -0.000 0.000 0.395 117 C C 0.389 175.364 174.990 -0.025 0.000 1.476 117 C CA 0.070 59.078 59.018 -0.016 0.000 1.541 117 C CB -1.483 26.258 27.740 0.001 0.000 2.524 117 C HN 0.898 nan 8.230 nan 0.000 0.595 118 K N 6.127 126.519 120.400 -0.014 0.000 2.347 118 K HA 0.348 4.668 4.320 -0.000 0.000 0.262 118 K C 0.296 176.869 176.600 -0.045 0.000 1.052 118 K CA -0.341 55.930 56.287 -0.028 0.000 0.946 118 K CB 0.347 32.836 32.500 -0.018 0.000 1.220 118 K HN 0.848 nan 8.250 nan 0.000 0.450 119 R N 2.990 123.441 120.500 -0.082 0.000 2.584 119 R HA -0.132 4.208 4.340 -0.000 0.000 0.315 119 R C 1.254 177.411 176.300 -0.238 0.000 0.863 119 R CA 0.507 56.510 56.100 -0.161 0.000 1.139 119 R CB -0.165 30.037 30.300 -0.164 0.000 0.880 119 R HN 0.963 nan 8.270 nan 0.000 0.413 120 G N 5.327 113.911 108.800 -0.360 0.000 2.505 120 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 120 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 120 G C -0.607 173.877 174.900 -0.694 0.000 1.145 120 G CA 0.460 45.279 45.100 -0.469 0.000 0.761 120 G HN 0.554 nan 8.290 nan 0.000 0.571 121 P HA 0.023 nan 4.420 nan 0.000 0.242 121 P C 0.594 177.816 177.300 -0.130 0.000 1.197 121 P CA 0.537 63.336 63.100 -0.501 0.000 0.765 121 P CB 0.283 31.756 31.700 -0.378 0.000 0.936 122 R N -0.488 119.943 120.500 -0.115 0.000 2.472 122 R HA 0.162 4.501 4.340 -0.000 0.000 0.279 122 R C 0.868 177.193 176.300 0.042 0.000 0.953 122 R CA 0.221 56.311 56.100 -0.016 0.000 1.088 122 R CB -0.899 29.377 30.300 -0.040 0.000 1.197 122 R HN 0.178 nan 8.270 nan 0.000 0.536 123 T N -0.983 113.625 114.554 0.090 0.000 2.799 123 T HA 0.315 4.665 4.350 -0.000 0.000 0.286 123 T C -0.261 174.593 174.700 0.257 0.000 0.973 123 T CA -0.474 61.722 62.100 0.159 0.000 1.035 123 T CB 1.817 70.843 68.868 0.264 0.000 0.932 123 T HN 0.160 nan 8.240 nan 0.000 0.469 124 H N 2.630 121.710 119.070 0.018 0.000 2.670 124 H HA 0.236 4.792 4.556 -0.000 0.000 0.361 124 H C 0.180 175.405 175.328 -0.172 0.000 1.169 124 H CA -0.890 55.189 56.048 0.052 0.000 1.198 124 H CB 1.605 31.389 29.762 0.038 0.000 1.700 124 H HN 0.793 nan 8.280 nan 0.000 0.542 125 Y N 2.895 122.981 120.300 -0.356 0.000 2.241 125 Y HA -0.098 4.452 4.550 -0.000 0.000 0.286 125 Y C 1.790 177.697 175.900 0.012 0.000 1.166 125 Y CA 2.191 60.173 58.100 -0.196 0.000 1.203 125 Y CB -0.285 38.130 38.460 -0.076 0.000 0.977 125 Y HN 0.688 nan 8.280 nan 0.000 0.529 126 G N 0.456 109.407 108.800 0.252 0.000 3.314 126 G HA2 0.091 4.051 3.960 -0.000 0.000 0.238 126 G HA3 0.091 4.051 3.960 -0.000 0.000 0.238 126 G C 0.031 174.818 174.900 -0.189 0.000 1.184 126 G CA -0.414 44.606 45.100 -0.132 0.000 0.806 126 G HN 0.373 nan 8.290 nan 0.000 0.536 127 Q N -0.190 119.491 119.800 -0.198 0.000 2.259 127 Q HA 0.313 4.653 4.340 -0.000 0.000 0.246 127 Q C 0.503 176.341 176.000 -0.271 0.000 0.920 127 Q CA -0.340 55.339 55.803 -0.206 0.000 0.895 127 Q CB 1.701 30.344 28.738 -0.160 0.000 1.220 127 Q HN 0.099 nan 8.270 nan 0.000 0.439 128 K N 0.740 120.993 120.400 -0.245 0.000 2.305 128 K HA -0.024 4.296 4.320 -0.000 0.000 0.199 128 K C 1.739 178.141 176.600 -0.330 0.000 1.047 128 K CA 0.791 56.899 56.287 -0.298 0.000 0.976 128 K CB 0.098 32.453 32.500 -0.242 0.000 0.765 128 K HN 0.650 nan 8.250 nan 0.000 0.474 129 A N 1.880 124.547 122.820 -0.256 0.000 1.972 129 A HA -0.121 4.198 4.320 -0.000 0.000 0.219 129 A C 2.007 179.444 177.584 -0.246 0.000 1.169 129 A CA 1.187 53.083 52.037 -0.235 0.000 0.635 129 A CB -0.650 18.270 19.000 -0.134 0.000 0.810 129 A HN 0.460 nan 8.150 nan 0.000 0.446 130 I N -3.084 117.358 120.570 -0.214 0.000 3.793 130 I HA 0.303 4.473 4.170 -0.000 0.000 0.315 130 I C -0.224 175.873 176.117 -0.034 0.000 1.275 130 I CA -0.164 61.111 61.300 -0.042 0.000 1.214 130 I CB -0.121 37.741 38.000 -0.231 0.000 1.018 130 I HN -0.016 nan 8.210 nan 0.000 0.439 131 L N 1.984 123.001 121.223 -0.343 0.000 2.265 131 L HA 0.459 4.799 4.340 -0.000 0.000 0.288 131 L C -0.907 175.674 176.870 -0.481 0.000 1.058 131 L CA -0.150 54.483 54.840 -0.345 0.000 0.809 131 L CB 0.777 42.441 42.059 -0.658 0.000 1.179 131 L HN 0.039 nan 8.230 nan 0.000 0.429 132 F N 3.506 123.519 119.950 0.106 0.000 2.561 132 F HA 0.595 5.122 4.527 -0.000 0.000 0.321 132 F C -0.397 175.616 175.800 0.354 0.000 1.065 132 F CA -0.779 57.348 58.000 0.211 0.000 0.934 132 F CB 2.054 41.218 39.000 0.273 0.000 1.215 132 F HN 0.157 nan 8.300 nan 0.000 0.471 133 L N 4.117 125.644 121.223 0.507 0.000 2.409 133 L HA 0.628 4.968 4.340 -0.000 0.000 0.272 133 L C -2.690 174.328 176.870 0.246 0.000 0.980 133 L CA -2.449 52.606 54.840 0.359 0.000 0.826 133 L CB 1.999 44.262 42.059 0.340 0.000 1.268 133 L HN 0.211 nan 8.230 nan 0.000 0.407 134 P HA 0.439 nan 4.420 nan 0.000 0.280 134 P C -1.221 176.109 177.300 0.049 0.000 1.244 134 P CA -0.167 63.005 63.100 0.120 0.000 0.784 134 P CB 0.799 32.569 31.700 0.117 0.000 0.913 135 L N 4.232 125.475 121.223 0.033 0.000 2.393 135 L HA 0.549 4.889 4.340 -0.000 0.000 0.260 135 L C -2.576 174.316 176.870 0.037 0.000 1.002 135 L CA -2.700 52.143 54.840 0.004 0.000 0.818 135 L CB 2.567 44.597 42.059 -0.048 0.000 1.369 135 L HN 0.093 nan 8.230 nan 0.000 0.412 136 P HA 0.124 nan 4.420 nan 0.000 0.274 136 P C 0.869 178.210 177.300 0.068 0.000 1.231 136 P CA -0.460 62.665 63.100 0.041 0.000 0.790 136 P CB 1.042 32.756 31.700 0.025 0.000 0.951 137 V N 0.189 120.142 119.914 0.064 0.000 2.324 137 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 137 V C 1.541 177.685 176.094 0.085 0.000 1.060 137 V CA 2.713 65.062 62.300 0.082 0.000 1.042 137 V CB -1.551 30.302 31.823 0.050 0.000 0.650 137 V HN 0.764 nan 8.190 nan 0.000 0.450 138 S N 0.000 115.733 115.700 0.055 0.000 2.498 138 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 138 S CA 0.000 58.227 58.200 0.045 0.000 1.107 138 S CB 0.000 63.214 63.200 0.024 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517