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 2apj_1_B DATA FIRST_RESID 18 DATA SEQUENCE PIPPNQIFIL SGQXNMAGRG GVFKDHHNNR WVWDKILPPE CAPNSSILRL DATA SEQUENCE SADLRWEEAH EPLHVDIDTG KVCGVGPGMA FANAVKNRLE TDSAVIGLVP DATA SEQUENCE CASGGTAIKE WERGSHLYER MVKRTEESRK CGGEIKAVLW YQGESDVLDI DATA SEQUENCE HDAESYGNNM DRLIKNLRHD LNLPSLPIIQ VAIASGGGYI DKVREAQLGL DATA SEQUENCE KLSNVVCVDA KGLPLKSDNL HLTTEAQVQL GLSLAQAYLS NFC 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.302 177.300 0.003 0.000 1.155 18 P CA 0.000 63.120 63.100 0.033 0.000 0.800 18 P CB 0.000 31.733 31.700 0.055 0.000 0.726 19 I N 3.213 123.769 120.570 -0.025 0.000 2.598 19 I HA 0.155 4.323 4.170 -0.003 0.000 0.284 19 I C -1.567 174.476 176.117 -0.123 0.000 1.140 19 I CA -1.275 59.992 61.300 -0.055 0.000 1.420 19 I CB 0.512 38.482 38.000 -0.049 0.000 1.387 19 I HN 0.184 nan 8.210 nan 0.000 0.553 20 P HA 0.196 nan 4.420 nan 0.000 0.272 20 P C -2.612 174.440 177.300 -0.413 0.000 1.230 20 P CA -1.383 61.499 63.100 -0.362 0.000 0.788 20 P CB -0.231 31.308 31.700 -0.269 0.000 0.949 21 P HA 0.119 nan 4.420 nan 0.000 0.275 21 P C -0.006 177.103 177.300 -0.319 0.000 1.228 21 P CA -0.025 62.775 63.100 -0.499 0.000 0.786 21 P CB 0.271 31.526 31.700 -0.743 0.000 0.927 22 N N -0.230 118.355 118.700 -0.192 0.000 2.197 22 N HA 0.008 4.746 4.740 -0.003 0.000 0.201 22 N C -0.083 175.360 175.510 -0.111 0.000 1.148 22 N CA 0.205 53.178 53.050 -0.129 0.000 0.883 22 N CB 0.137 38.575 38.487 -0.082 0.000 1.012 22 N HN 0.368 nan 8.380 nan 0.000 0.507 23 Q N 0.814 120.548 119.800 -0.110 0.000 2.347 23 Q HA 0.441 4.779 4.340 -0.003 0.000 0.265 23 Q C -1.035 174.828 176.000 -0.228 0.000 1.024 23 Q CA -0.265 55.453 55.803 -0.143 0.000 0.731 23 Q CB 2.114 30.866 28.738 0.022 0.000 1.245 23 Q HN 0.233 nan 8.270 nan 0.000 0.472 24 I N 2.426 122.760 120.570 -0.393 0.000 2.412 24 I HA 0.481 4.649 4.170 -0.003 0.000 0.296 24 I C -0.813 174.970 176.117 -0.556 0.000 0.987 24 I CA -0.719 60.429 61.300 -0.253 0.000 1.180 24 I CB 0.951 38.911 38.000 -0.066 0.000 1.340 24 I HN 0.391 nan 8.210 nan 0.000 0.455 25 F N 5.862 125.827 119.950 0.024 0.000 2.529 25 F HA 0.496 5.022 4.527 -0.002 0.000 0.320 25 F C -0.184 175.599 175.800 -0.028 0.000 1.118 25 F CA -0.875 57.098 58.000 -0.045 0.000 0.915 25 F CB 1.530 40.472 39.000 -0.096 0.000 1.161 25 F HN 0.071 nan 8.300 nan 0.000 0.445 26 I N 4.610 125.236 120.570 0.093 0.000 2.353 26 I HA 0.324 4.492 4.170 -0.003 0.000 0.293 26 I C -0.367 175.786 176.117 0.060 0.000 0.992 26 I CA -0.723 60.614 61.300 0.062 0.000 1.268 26 I CB 1.029 39.045 38.000 0.028 0.000 1.387 26 I HN 0.464 nan 8.210 nan 0.000 0.478 27 L N 5.429 126.693 121.223 0.068 0.000 2.298 27 L HA 0.566 4.904 4.340 -0.003 0.000 0.284 27 L C 0.181 177.126 176.870 0.125 0.000 1.013 27 L CA -0.087 54.798 54.840 0.074 0.000 0.824 27 L CB 1.585 43.707 42.059 0.105 0.000 1.221 27 L HN 0.643 nan 8.230 nan 0.000 0.418 28 S N 1.291 117.032 115.700 0.067 0.000 2.671 28 S HA 0.979 5.447 4.470 -0.003 0.000 0.277 28 S C -0.262 174.060 174.600 -0.463 0.000 1.165 28 S CA 0.314 58.501 58.200 -0.021 0.000 0.822 28 S CB 2.105 65.386 63.200 0.135 0.000 1.150 28 S HN 1.020 nan 8.310 nan 0.000 0.479 29 G N 1.355 109.588 108.800 -0.944 0.000 2.255 29 G HA2 0.108 4.067 3.960 -0.003 0.000 0.216 29 G HA3 0.108 4.067 3.960 -0.003 0.000 0.216 29 G C -1.217 173.285 174.900 -0.663 0.000 1.307 29 G CA 0.090 44.269 45.100 -1.535 0.000 1.162 29 G HN 1.031 nan 8.290 nan 0.000 0.494 33 M N 1.704 121.002 119.600 -0.504 0.000 2.325 33 M HA 0.367 4.846 4.480 -0.003 0.000 0.265 33 M C 1.947 177.982 176.300 -0.441 0.000 1.094 33 M CA 1.627 56.740 55.300 -0.312 0.000 1.161 33 M CB -0.405 32.012 32.600 -0.304 0.000 1.358 33 M HN 0.088 nan 8.290 nan 0.000 0.446 34 A N 0.191 122.635 122.820 -0.627 0.000 1.917 34 A HA 0.321 4.639 4.320 -0.003 0.000 0.219 34 A C 1.368 178.680 177.584 -0.453 0.000 1.182 34 A CA 1.321 52.815 52.037 -0.905 0.000 0.633 34 A CB -1.468 17.206 19.000 -0.544 0.000 0.819 34 A HN 1.120 nan 8.150 nan 0.000 0.448 35 G N -2.349 106.264 108.800 -0.311 0.000 3.367 35 G HA2 0.104 4.062 3.960 -0.003 0.000 0.686 35 G HA3 0.104 4.062 3.960 -0.003 0.000 0.686 35 G C -0.218 174.560 174.900 -0.204 0.000 1.146 35 G CA -0.209 44.769 45.100 -0.202 0.000 0.913 35 G HN 0.309 nan 8.290 nan 0.000 0.554 36 R N 1.046 121.458 120.500 -0.146 0.000 2.549 36 R HA 0.243 4.582 4.340 -0.003 0.000 0.344 36 R C 1.317 177.630 176.300 0.023 0.000 0.979 36 R CA 0.167 56.191 56.100 -0.128 0.000 1.140 36 R CB 1.045 31.176 30.300 -0.281 0.000 1.377 36 R HN 1.066 nan 8.270 nan 0.000 0.541 37 G N -0.084 108.747 108.800 0.052 0.000 2.340 37 G HA2 0.331 4.289 3.960 -0.003 0.000 0.245 37 G HA3 0.331 4.289 3.960 -0.003 0.000 0.245 37 G C 0.970 176.062 174.900 0.320 0.000 1.294 37 G CA 0.703 45.900 45.100 0.163 0.000 0.896 37 G HN 0.306 nan 8.290 nan 0.000 0.522 38 G N 0.413 109.425 108.800 0.352 0.000 2.184 38 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.264 38 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.264 38 G C 0.392 175.657 174.900 0.609 0.000 0.975 38 G CA 0.349 45.727 45.100 0.464 0.000 0.642 38 G HN 1.257 nan 8.290 nan 0.000 0.536 39 V N 1.634 121.849 119.914 0.503 0.000 2.488 39 V HA 0.685 4.803 4.120 -0.003 0.000 0.277 39 V C 0.300 176.753 176.094 0.598 0.000 1.046 39 V CA 0.375 62.967 62.300 0.487 0.000 0.986 39 V CB 0.423 32.418 31.823 0.286 0.000 0.989 39 V HN 0.761 nan 8.190 nan 0.000 0.475 40 F N 2.356 122.524 119.950 0.364 0.000 2.664 40 F HA 0.724 5.249 4.527 -0.003 0.000 0.317 40 F C -0.688 175.072 175.800 -0.067 0.000 1.108 40 F CA -1.853 56.283 58.000 0.228 0.000 0.957 40 F CB 1.886 40.959 39.000 0.122 0.000 1.365 40 F HN 0.298 nan 8.300 nan 0.000 0.475 41 K N 1.899 122.008 120.400 -0.485 0.000 2.262 41 K HA 0.153 4.472 4.320 -0.003 0.000 0.282 41 K C -0.746 175.668 176.600 -0.310 0.000 1.066 41 K CA -0.518 55.200 56.287 -0.949 0.000 0.901 41 K CB 0.468 32.149 32.500 -1.366 0.000 1.089 41 K HN 0.741 nan 8.250 nan 0.000 0.476 42 D N 3.153 123.318 120.400 -0.393 0.000 2.434 42 D HA -0.058 4.580 4.640 -0.003 0.000 0.252 42 D C 0.336 176.678 176.300 0.069 0.000 1.185 42 D CA 0.371 54.353 54.000 -0.030 0.000 0.886 42 D CB 0.728 41.468 40.800 -0.100 0.000 1.148 42 D HN 0.636 nan 8.370 nan 0.000 0.483 43 H N 2.059 121.154 119.070 0.042 0.000 2.524 43 H HA -0.049 4.506 4.556 -0.003 0.000 0.282 43 H C 1.289 176.641 175.328 0.039 0.000 1.016 43 H CA 1.115 57.172 56.048 0.015 0.000 1.270 43 H CB -0.040 29.743 29.762 0.035 0.000 1.394 43 H HN 0.603 nan 8.280 nan 0.000 0.568 44 H N 0.830 119.950 119.070 0.083 0.000 2.395 44 H HA -0.063 4.491 4.556 -0.003 0.000 0.299 44 H C 1.055 176.377 175.328 -0.009 0.000 1.070 44 H CA 1.796 57.862 56.048 0.031 0.000 1.356 44 H CB 0.374 30.152 29.762 0.027 0.000 1.401 44 H HN 0.443 nan 8.280 nan 0.000 0.524 45 N N -1.976 116.688 118.700 -0.059 0.000 2.081 45 N HA 0.027 4.765 4.740 -0.003 0.000 0.230 45 N C -0.422 175.011 175.510 -0.128 0.000 1.351 45 N CA 0.346 53.306 53.050 -0.150 0.000 0.840 45 N CB 0.108 38.527 38.487 -0.114 0.000 1.189 45 N HN 0.193 nan 8.380 nan 0.000 0.503 46 N N -0.040 118.563 118.700 -0.162 0.000 2.909 46 N HA -0.226 4.512 4.740 -0.003 0.000 0.242 46 N C -0.390 174.962 175.510 -0.264 0.000 0.975 46 N CA 0.837 53.746 53.050 -0.234 0.000 0.921 46 N CB -1.054 37.337 38.487 -0.161 0.000 1.112 46 N HN 0.678 nan 8.380 nan 0.000 0.581 47 R N 0.138 120.515 120.500 -0.206 0.000 2.390 47 R HA 0.224 4.563 4.340 -0.003 0.000 0.291 47 R C -0.505 175.626 176.300 -0.282 0.000 1.070 47 R CA -0.359 55.648 56.100 -0.155 0.000 1.014 47 R CB 0.382 30.643 30.300 -0.064 0.000 1.007 47 R HN 0.060 nan 8.270 nan 0.000 0.466 48 W N 4.056 125.281 121.300 -0.124 0.000 2.272 48 W HA 0.386 5.044 4.660 -0.003 0.000 0.318 48 W C -0.567 175.841 176.519 -0.186 0.000 1.255 48 W CA -0.098 57.146 57.345 -0.168 0.000 1.200 48 W CB 1.219 30.623 29.460 -0.094 0.000 1.170 48 W HN 0.148 nan 8.180 nan 0.000 0.549 49 V N 2.786 122.637 119.914 -0.105 0.000 2.932 49 V HA 0.224 4.343 4.120 -0.003 0.000 0.307 49 V C -1.239 174.899 176.094 0.073 0.000 1.147 49 V CA -1.232 61.019 62.300 -0.082 0.000 0.951 49 V CB 1.718 33.380 31.823 -0.269 0.000 1.031 49 V HN 0.482 nan 8.190 nan 0.000 0.426 50 W N 4.532 125.853 121.300 0.036 0.000 2.266 50 W HA 0.376 5.034 4.660 -0.004 0.000 0.317 50 W C 1.138 177.779 176.519 0.204 0.000 1.310 50 W CA -0.633 56.790 57.345 0.130 0.000 1.207 50 W CB 0.997 30.514 29.460 0.095 0.000 1.199 50 W HN 0.879 nan 8.180 nan 0.000 0.544 51 D N 3.223 123.593 120.400 -0.050 0.000 2.371 51 D HA -0.180 4.458 4.640 -0.003 0.000 0.221 51 D C 0.660 176.588 176.300 -0.620 0.000 0.986 51 D CA 0.795 54.732 54.000 -0.106 0.000 0.899 51 D CB -0.178 40.627 40.800 0.008 0.000 0.902 51 D HN 0.661 nan 8.370 nan 0.000 0.530 52 K N -1.116 118.274 120.400 -1.683 0.000 3.407 52 K HA -0.175 4.144 4.320 -0.003 0.000 0.312 52 K C -0.318 175.757 176.600 -0.875 0.000 1.302 52 K CA 0.525 55.725 56.287 -1.812 0.000 0.931 52 K CB -1.782 30.233 32.500 -0.809 0.000 1.257 52 K HN 0.364 nan 8.250 nan 0.000 0.454 53 I N 1.972 122.217 120.570 -0.542 0.000 2.436 53 I HA 0.039 4.207 4.170 -0.003 0.000 0.289 53 I C 0.071 176.218 176.117 0.051 0.000 1.083 53 I CA -0.336 60.870 61.300 -0.156 0.000 1.372 53 I CB 0.369 38.322 38.000 -0.078 0.000 1.408 53 I HN 0.013 nan 8.210 nan 0.000 0.516 54 L N 10.290 131.560 121.223 0.078 0.000 2.318 54 L HA 0.562 4.900 4.340 -0.003 0.000 0.277 54 L C -2.298 174.646 176.870 0.123 0.000 1.008 54 L CA -1.511 53.440 54.840 0.185 0.000 0.846 54 L CB 0.889 43.074 42.059 0.211 0.000 1.220 54 L HN 0.301 nan 8.230 nan 0.000 0.423 55 P HA 0.206 nan 4.420 nan 0.000 0.269 55 P C -2.115 175.232 177.300 0.077 0.000 1.215 55 P CA -0.964 62.187 63.100 0.085 0.000 0.780 55 P CB 0.118 31.870 31.700 0.086 0.000 0.898 56 P HA -0.122 nan 4.420 nan 0.000 0.222 56 P C 0.724 178.051 177.300 0.044 0.000 1.147 56 P CA 1.241 64.370 63.100 0.048 0.000 0.790 56 P CB 0.147 31.868 31.700 0.034 0.000 0.780 57 E N -0.994 119.233 120.200 0.045 0.000 2.338 57 E HA -0.087 4.261 4.350 -0.003 0.000 0.197 57 E C 1.248 177.875 176.600 0.045 0.000 1.007 57 E CA 0.831 57.253 56.400 0.037 0.000 0.849 57 E CB -0.869 28.854 29.700 0.037 0.000 0.774 57 E HN 0.278 nan 8.360 nan 0.000 0.506 58 C N 0.488 119.829 119.300 0.067 0.000 2.974 58 C HA 0.548 5.006 4.460 -0.003 0.000 0.282 58 C C 1.047 176.086 174.990 0.081 0.000 1.292 58 C CA -0.886 58.180 59.018 0.080 0.000 1.710 58 C CB -1.209 26.601 27.740 0.116 0.000 2.036 58 C HN 0.336 nan 8.230 nan 0.000 0.629 59 A N 3.302 126.162 122.820 0.067 0.000 2.498 59 A HA 0.470 4.789 4.320 -0.003 0.000 0.239 59 A C -1.897 175.710 177.584 0.039 0.000 1.068 59 A CA -0.342 51.736 52.037 0.070 0.000 0.766 59 A CB -0.099 18.934 19.000 0.055 0.000 1.003 59 A HN 0.348 nan 8.150 nan 0.000 0.497 60 P HA 0.189 nan 4.420 nan 0.000 0.274 60 P C -0.845 176.438 177.300 -0.028 0.000 1.246 60 P CA -0.437 62.629 63.100 -0.058 0.000 0.795 60 P CB 0.794 32.413 31.700 -0.135 0.000 1.006 61 N N -0.449 118.217 118.700 -0.056 0.000 2.367 61 N HA 0.050 4.789 4.740 -0.003 0.000 0.278 61 N C 0.807 176.301 175.510 -0.027 0.000 1.117 61 N CA -0.314 52.722 53.050 -0.023 0.000 0.867 61 N CB 1.689 40.165 38.487 -0.020 0.000 1.649 61 N HN 0.281 nan 8.380 nan 0.000 0.479 62 S N 0.750 116.446 115.700 -0.008 0.000 2.469 62 S HA -0.053 4.415 4.470 -0.003 0.000 0.238 62 S C 1.023 175.615 174.600 -0.014 0.000 0.998 62 S CA 0.823 59.021 58.200 -0.003 0.000 0.957 62 S CB -0.072 63.133 63.200 0.008 0.000 0.764 62 S HN 0.425 nan 8.310 nan 0.000 0.514 63 S N 0.915 116.604 115.700 -0.019 0.000 2.597 63 S HA 0.445 4.914 4.470 -0.003 0.000 0.224 63 S C 0.069 174.653 174.600 -0.026 0.000 0.955 63 S CA -0.334 57.850 58.200 -0.027 0.000 0.933 63 S CB -0.286 62.902 63.200 -0.021 0.000 0.788 63 S HN 0.497 nan 8.310 nan 0.000 0.488 64 I N 2.247 122.804 120.570 -0.022 0.000 2.439 64 I HA 0.403 4.571 4.170 -0.003 0.000 0.283 64 I C -0.766 175.354 176.117 0.005 0.000 1.023 64 I CA -0.377 60.919 61.300 -0.007 0.000 1.100 64 I CB 1.489 39.484 38.000 -0.009 0.000 1.238 64 I HN -0.038 nan 8.210 nan 0.000 0.445 65 L N 5.594 126.845 121.223 0.046 0.000 2.303 65 L HA 0.688 5.026 4.340 -0.003 0.000 0.266 65 L C -0.282 176.751 176.870 0.273 0.000 1.011 65 L CA -0.929 53.994 54.840 0.138 0.000 0.818 65 L CB 2.333 44.465 42.059 0.122 0.000 1.326 65 L HN 0.536 nan 8.230 nan 0.000 0.435 66 R N 1.091 121.780 120.500 0.316 0.000 2.621 66 R HA 0.524 4.862 4.340 -0.003 0.000 0.292 66 R C -1.576 174.805 176.300 0.135 0.000 0.969 66 R CA -0.847 55.389 56.100 0.228 0.000 0.887 66 R CB 2.054 32.403 30.300 0.081 0.000 1.180 66 R HN 0.478 nan 8.270 nan 0.000 0.450 67 L N 3.983 125.100 121.223 -0.177 0.000 2.278 67 L HA 0.272 4.610 4.340 -0.003 0.000 0.287 67 L C -0.054 176.621 176.870 -0.324 0.000 1.072 67 L CA 0.320 54.782 54.840 -0.630 0.000 0.819 67 L CB 1.218 42.680 42.059 -0.995 0.000 1.176 67 L HN 0.795 nan 8.230 nan 0.000 0.435 68 S N 3.928 119.478 115.700 -0.250 0.000 2.617 68 S HA 0.440 4.908 4.470 -0.003 0.000 0.259 68 S C 1.422 175.927 174.600 -0.159 0.000 1.301 68 S CA -0.110 57.999 58.200 -0.152 0.000 0.984 68 S CB 0.944 64.088 63.200 -0.093 0.000 0.954 68 S HN 0.877 nan 8.310 nan 0.000 0.572 69 A N 0.446 123.202 122.820 -0.107 0.000 1.978 69 A HA -0.062 4.256 4.320 -0.003 0.000 0.220 69 A C 1.374 178.905 177.584 -0.088 0.000 1.170 69 A CA 1.624 53.608 52.037 -0.090 0.000 0.636 69 A CB -0.891 18.076 19.000 -0.055 0.000 0.810 69 A HN 0.834 nan 8.150 nan 0.000 0.448 70 D N -0.681 119.669 120.400 -0.083 0.000 2.325 70 D HA 0.275 4.913 4.640 -0.003 0.000 0.234 70 D C 0.341 176.578 176.300 -0.105 0.000 1.122 70 D CA 0.110 54.065 54.000 -0.075 0.000 0.850 70 D CB -0.064 40.706 40.800 -0.050 0.000 0.921 70 D HN 0.427 nan 8.370 nan 0.000 0.513 71 L N -0.606 120.519 121.223 -0.164 0.000 3.938 71 L HA -0.274 4.064 4.340 -0.003 0.000 0.405 71 L C 0.004 176.721 176.870 -0.256 0.000 1.202 71 L CA 0.557 55.258 54.840 -0.233 0.000 0.920 71 L CB -1.487 40.472 42.059 -0.167 0.000 2.054 71 L HN 0.067 nan 8.230 nan 0.000 0.815 72 R N -0.826 119.538 120.500 -0.226 0.000 2.514 72 R HA 0.424 4.762 4.340 -0.003 0.000 0.301 72 R C -0.690 175.497 176.300 -0.189 0.000 0.962 72 R CA -0.653 55.355 56.100 -0.152 0.000 0.882 72 R CB 1.031 31.306 30.300 -0.042 0.000 1.143 72 R HN 0.064 nan 8.270 nan 0.000 0.452 73 W N 2.899 124.199 121.300 0.001 0.000 2.287 73 W HA 0.140 4.799 4.660 -0.003 0.000 0.313 73 W C 0.612 177.137 176.519 0.010 0.000 1.267 73 W CA 0.052 57.398 57.345 0.003 0.000 1.201 73 W CB 0.693 30.155 29.460 0.003 0.000 1.196 73 W HN 0.525 nan 8.180 nan 0.000 0.536 74 E N 0.980 121.348 120.200 0.280 0.000 2.393 74 E HA 0.300 4.649 4.350 -0.003 0.000 0.273 74 E C -1.146 175.549 176.600 0.159 0.000 0.918 74 E CA -1.198 55.308 56.400 0.177 0.000 0.773 74 E CB 1.422 31.197 29.700 0.125 0.000 1.275 74 E HN 0.422 nan 8.360 nan 0.000 0.451 75 E N 0.801 121.070 120.200 0.116 0.000 2.452 75 E HA 0.168 4.516 4.350 -0.003 0.000 0.261 75 E C -0.755 175.821 176.600 -0.040 0.000 0.987 75 E CA -0.010 56.409 56.400 0.031 0.000 0.926 75 E CB 0.578 30.299 29.700 0.037 0.000 0.934 75 E HN 0.539 nan 8.360 nan 0.000 0.452 76 A N 5.611 128.354 122.820 -0.128 0.000 2.363 76 A HA 0.298 4.616 4.320 -0.003 0.000 0.270 76 A C -0.874 176.478 177.584 -0.386 0.000 1.121 76 A CA -0.269 51.697 52.037 -0.117 0.000 0.800 76 A CB 0.490 19.474 19.000 -0.028 0.000 1.052 76 A HN 0.715 nan 8.150 nan 0.000 0.493 77 H N 1.352 120.454 119.070 0.053 0.000 2.865 77 H HA 0.208 4.762 4.556 -0.003 0.000 0.362 77 H C -0.732 174.609 175.328 0.022 0.000 1.114 77 H CA -0.692 55.392 56.048 0.059 0.000 1.208 77 H CB 1.438 31.246 29.762 0.077 0.000 1.727 77 H HN 0.722 nan 8.280 nan 0.000 0.534 78 E N 2.806 123.080 120.200 0.123 0.000 2.415 78 E HA 0.110 4.458 4.350 -0.003 0.000 0.262 78 E C -2.183 174.318 176.600 -0.165 0.000 1.038 78 E CA -1.472 54.892 56.400 -0.061 0.000 0.921 78 E CB 0.375 30.021 29.700 -0.090 0.000 0.950 78 E HN 0.314 nan 8.360 nan 0.000 0.438 79 P HA 0.169 nan 4.420 nan 0.000 0.286 79 P C 0.477 177.707 177.300 -0.117 0.000 1.269 79 P CA -0.166 62.717 63.100 -0.362 0.000 0.787 79 P CB 0.585 32.001 31.700 -0.474 0.000 0.920 80 L N 1.926 123.123 121.223 -0.043 0.000 2.465 80 L HA -0.072 4.266 4.340 -0.003 0.000 0.224 80 L C 0.891 177.702 176.870 -0.100 0.000 1.145 80 L CA 1.204 56.023 54.840 -0.034 0.000 0.834 80 L CB -0.572 41.480 42.059 -0.012 0.000 0.944 80 L HN 0.555 nan 8.230 nan 0.000 0.451 81 H N -1.926 117.093 119.070 -0.085 0.000 2.528 81 H HA 0.059 4.614 4.556 -0.003 0.000 0.282 81 H C 1.749 177.039 175.328 -0.064 0.000 1.097 81 H CA -0.012 55.996 56.048 -0.067 0.000 1.121 81 H CB 0.322 30.039 29.762 -0.074 0.000 1.590 81 H HN 0.065 nan 8.280 nan 0.000 0.553 82 V N -0.731 119.190 119.914 0.011 0.000 2.332 82 V HA -0.236 3.882 4.120 -0.003 0.000 0.248 82 V C 1.713 177.809 176.094 0.003 0.000 1.055 82 V CA 2.108 64.407 62.300 -0.001 0.000 1.038 82 V CB -0.247 31.571 31.823 -0.007 0.000 0.651 82 V HN 0.445 nan 8.190 nan 0.000 0.450 83 D N -0.995 119.400 120.400 -0.009 0.000 2.328 83 D HA 0.064 4.702 4.640 -0.003 0.000 0.221 83 D C 1.549 177.842 176.300 -0.011 0.000 1.072 83 D CA 0.269 54.261 54.000 -0.012 0.000 0.850 83 D CB 0.163 40.949 40.800 -0.023 0.000 0.922 83 D HN 0.463 nan 8.370 nan 0.000 0.516 84 I N 0.061 120.634 120.570 0.005 0.000 3.366 84 I HA 0.069 4.237 4.170 -0.003 0.000 0.267 84 I C 0.383 176.546 176.117 0.077 0.000 1.149 84 I CA 0.242 61.560 61.300 0.030 0.000 1.436 84 I CB -0.633 37.368 38.000 0.003 0.000 1.379 84 I HN -0.082 nan 8.210 nan 0.000 0.460 85 D N 3.272 123.733 120.400 0.102 0.000 2.619 85 D HA 0.075 4.714 4.640 -0.003 0.000 0.224 85 D C 0.161 176.470 176.300 0.015 0.000 1.133 85 D CA 0.012 54.046 54.000 0.056 0.000 1.017 85 D CB 0.004 40.817 40.800 0.021 0.000 1.077 85 D HN 0.231 nan 8.370 nan 0.000 0.503 86 T N -1.687 112.877 114.554 0.017 0.000 2.918 86 T HA 0.464 4.812 4.350 -0.003 0.000 0.302 86 T C 1.415 176.107 174.700 -0.013 0.000 1.045 86 T CA -0.056 62.046 62.100 0.002 0.000 1.114 86 T CB 1.555 70.426 68.868 0.006 0.000 0.965 86 T HN 0.409 nan 8.240 nan 0.000 0.540 87 G N 1.188 109.978 108.800 -0.017 0.000 2.179 87 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.260 87 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.260 87 G C 0.013 174.886 174.900 -0.045 0.000 0.977 87 G CA 0.121 45.206 45.100 -0.026 0.000 0.641 87 G HN 0.834 nan 8.290 nan 0.000 0.533 88 K N 0.128 120.494 120.400 -0.056 0.000 2.371 88 K HA 0.621 4.939 4.320 -0.003 0.000 0.251 88 K C -0.124 176.426 176.600 -0.084 0.000 0.934 88 K CA -0.824 55.404 56.287 -0.097 0.000 0.798 88 K CB 2.720 35.147 32.500 -0.122 0.000 1.204 88 K HN 0.084 nan 8.250 nan 0.000 0.427 89 V N 2.509 122.364 119.914 -0.099 0.000 2.455 89 V HA 0.080 4.199 4.120 -0.003 0.000 0.273 89 V C 0.282 176.327 176.094 -0.081 0.000 1.045 89 V CA -0.495 61.779 62.300 -0.042 0.000 0.976 89 V CB 0.509 32.352 31.823 0.035 0.000 0.993 89 V HN 0.742 nan 8.190 nan 0.000 0.475 90 C N 4.529 123.782 119.300 -0.079 0.000 2.364 90 C HA 0.900 5.358 4.460 -0.003 0.000 0.356 90 C C 1.117 175.956 174.990 -0.252 0.000 1.201 90 C CA 0.101 59.027 59.018 -0.154 0.000 2.227 90 C CB 0.804 28.463 27.740 -0.134 0.000 2.387 90 C HN 1.087 nan 8.230 nan 0.000 0.546 91 G N 0.672 109.263 108.800 -0.349 0.000 3.247 91 G HA2 0.574 4.532 3.960 -0.003 0.000 0.226 91 G HA3 0.574 4.532 3.960 -0.003 0.000 0.226 91 G C -0.941 173.617 174.900 -0.570 0.000 1.220 91 G CA -0.233 44.451 45.100 -0.693 0.000 0.875 91 G HN 0.591 nan 8.290 nan 0.000 0.606 92 V N 1.021 120.719 119.914 -0.360 0.000 2.555 92 V HA 0.545 4.663 4.120 -0.003 0.000 0.286 92 V C 1.121 177.174 176.094 -0.069 0.000 1.044 92 V CA 0.741 62.951 62.300 -0.149 0.000 1.026 92 V CB 0.641 32.518 31.823 0.090 0.000 0.981 92 V HN 0.966 nan 8.190 nan 0.000 0.480 93 G N 5.023 113.793 108.800 -0.050 0.000 3.107 93 G HA2 0.566 4.525 3.960 -0.003 0.000 0.232 93 G HA3 0.566 4.525 3.960 -0.003 0.000 0.232 93 G C -2.128 172.796 174.900 0.039 0.000 1.339 93 G CA -0.672 44.419 45.100 -0.015 0.000 1.033 93 G HN 0.504 nan 8.290 nan 0.000 0.567 94 P HA 0.109 nan 4.420 nan 0.000 0.251 94 P C 1.516 178.872 177.300 0.093 0.000 1.223 94 P CA 0.739 63.888 63.100 0.082 0.000 0.796 94 P CB 0.536 32.287 31.700 0.085 0.000 1.068 95 G N 0.637 109.479 108.800 0.070 0.000 2.404 95 G HA2 -0.196 3.763 3.960 -0.003 0.000 0.215 95 G HA3 -0.196 3.763 3.960 -0.003 0.000 0.215 95 G C 1.458 176.431 174.900 0.122 0.000 1.174 95 G CA 0.697 45.843 45.100 0.076 0.000 0.780 95 G HN 0.062 nan 8.290 nan 0.000 0.537 96 M N 1.070 120.723 119.600 0.087 0.000 2.200 96 M HA 0.153 4.631 4.480 -0.003 0.000 0.265 96 M C 2.996 179.337 176.300 0.068 0.000 1.066 96 M CA 1.079 56.421 55.300 0.071 0.000 1.127 96 M CB -1.111 31.523 32.600 0.057 0.000 1.379 96 M HN 0.313 nan 8.290 nan 0.000 0.420 97 A N -0.072 122.798 122.820 0.084 0.000 1.902 97 A HA -0.204 4.114 4.320 -0.003 0.000 0.217 97 A C 2.124 179.741 177.584 0.055 0.000 1.181 97 A CA 1.386 53.463 52.037 0.066 0.000 0.623 97 A CB -1.086 17.960 19.000 0.078 0.000 0.818 97 A HN 0.430 nan 8.150 nan 0.000 0.443 98 F N 1.043 120.959 119.950 -0.057 0.000 2.069 98 F HA -0.111 4.415 4.527 -0.002 0.000 0.298 98 F C 2.520 178.220 175.800 -0.166 0.000 1.113 98 F CA 1.542 59.473 58.000 -0.115 0.000 1.214 98 F CB -0.498 38.408 39.000 -0.157 0.000 0.978 98 F HN 0.245 nan 8.300 nan 0.000 0.474 99 A N 0.466 123.277 122.820 -0.016 0.000 1.902 99 A HA -0.207 4.111 4.320 -0.003 0.000 0.217 99 A C 2.128 179.613 177.584 -0.166 0.000 1.181 99 A CA 1.845 53.807 52.037 -0.124 0.000 0.623 99 A CB -1.023 17.996 19.000 0.033 0.000 0.818 99 A HN 0.550 nan 8.150 nan 0.000 0.443 100 N N 0.246 118.890 118.700 -0.094 0.000 2.188 100 N HA -0.104 4.634 4.740 -0.003 0.000 0.184 100 N C 1.929 177.371 175.510 -0.113 0.000 1.018 100 N CA 1.388 54.392 53.050 -0.076 0.000 0.858 100 N CB -0.386 38.081 38.487 -0.033 0.000 0.989 100 N HN 0.478 nan 8.380 nan 0.000 0.426 101 A N 0.803 123.525 122.820 -0.163 0.000 1.873 101 A HA -0.063 4.255 4.320 -0.003 0.000 0.215 101 A C 2.542 180.003 177.584 -0.204 0.000 1.186 101 A CA 1.164 53.102 52.037 -0.166 0.000 0.616 101 A CB -0.730 18.165 19.000 -0.175 0.000 0.823 101 A HN 0.089 nan 8.150 nan 0.000 0.442 102 V N 0.426 120.126 119.914 -0.357 0.000 2.295 102 V HA -0.249 3.870 4.120 -0.003 0.000 0.246 102 V C 2.591 178.613 176.094 -0.120 0.000 1.049 102 V CA 2.465 64.598 62.300 -0.278 0.000 1.024 102 V CB -0.662 30.856 31.823 -0.508 0.000 0.648 102 V HN 0.644 nan 8.190 nan 0.000 0.447 103 K N 1.152 121.482 120.400 -0.117 0.000 2.032 103 K HA -0.183 4.136 4.320 -0.003 0.000 0.209 103 K C 1.835 178.414 176.600 -0.036 0.000 1.048 103 K CA 1.877 58.135 56.287 -0.048 0.000 0.927 103 K CB -0.567 31.907 32.500 -0.043 0.000 0.712 103 K HN 0.442 nan 8.250 nan 0.000 0.441 104 N N 0.403 119.074 118.700 -0.049 0.000 2.120 104 N HA -0.120 4.618 4.740 -0.003 0.000 0.188 104 N C 1.690 177.184 175.510 -0.027 0.000 1.024 104 N CA 0.903 53.933 53.050 -0.034 0.000 0.852 104 N CB -0.167 38.299 38.487 -0.036 0.000 1.003 104 N HN 0.143 nan 8.380 nan 0.000 0.424 105 R N 0.729 121.208 120.500 -0.035 0.000 2.115 105 R HA 0.112 4.451 4.340 -0.003 0.000 0.226 105 R C 2.126 178.422 176.300 -0.008 0.000 1.100 105 R CA 0.295 56.382 56.100 -0.023 0.000 0.980 105 R CB -0.516 29.766 30.300 -0.030 0.000 0.875 105 R HN 0.315 nan 8.270 nan 0.000 0.445 106 L N 0.464 121.687 121.223 0.001 0.000 2.201 106 L HA -0.060 4.278 4.340 -0.003 0.000 0.212 106 L C 0.492 177.367 176.870 0.010 0.000 1.105 106 L CA 0.635 55.486 54.840 0.018 0.000 0.775 106 L CB -0.367 41.717 42.059 0.041 0.000 0.913 106 L HN 0.215 nan 8.230 nan 0.000 0.440 107 E N 0.395 120.596 120.200 0.002 0.000 2.238 107 E HA -0.257 4.091 4.350 -0.003 0.000 0.219 107 E C 0.171 176.773 176.600 0.003 0.000 1.275 107 E CA 0.623 57.023 56.400 -0.000 0.000 0.714 107 E CB -1.159 28.540 29.700 -0.002 0.000 1.154 107 E HN 0.324 nan 8.360 nan 0.000 0.363 108 T N -0.973 113.584 114.554 0.006 0.000 2.930 108 T HA 0.192 4.540 4.350 -0.003 0.000 0.313 108 T C 0.494 175.196 174.700 0.003 0.000 1.019 108 T CA -0.479 61.625 62.100 0.006 0.000 1.004 108 T CB 1.460 70.337 68.868 0.014 0.000 0.987 108 T HN 0.098 nan 8.240 nan 0.000 0.456 109 D N 3.294 123.693 120.400 -0.000 0.000 2.149 109 D HA -0.158 4.481 4.640 -0.003 0.000 0.194 109 D C 2.050 178.346 176.300 -0.007 0.000 1.001 109 D CA 2.297 56.295 54.000 -0.004 0.000 0.849 109 D CB 0.099 40.897 40.800 -0.004 0.000 0.939 109 D HN 0.637 nan 8.370 nan 0.000 0.449 110 S N -0.905 114.792 115.700 -0.006 0.000 2.561 110 S HA 0.253 4.721 4.470 -0.003 0.000 0.225 110 S C 0.970 175.561 174.600 -0.015 0.000 0.977 110 S CA 0.132 58.325 58.200 -0.012 0.000 0.926 110 S CB -0.195 62.998 63.200 -0.011 0.000 0.769 110 S HN 0.376 nan 8.310 nan 0.000 0.533 111 A N 1.683 124.500 122.820 -0.005 0.000 2.451 111 A HA 0.574 4.893 4.320 -0.003 0.000 0.266 111 A C -0.252 177.325 177.584 -0.010 0.000 1.119 111 A CA -0.357 51.682 52.037 0.002 0.000 0.786 111 A CB 0.178 19.194 19.000 0.026 0.000 1.061 111 A HN 0.378 nan 8.150 nan 0.000 0.503 112 V N 5.325 125.222 119.914 -0.030 0.000 2.483 112 V HA 0.265 4.384 4.120 -0.003 0.000 0.297 112 V C -0.316 175.749 176.094 -0.050 0.000 1.027 112 V CA -0.639 61.628 62.300 -0.056 0.000 0.855 112 V CB 1.391 33.149 31.823 -0.108 0.000 0.995 112 V HN 0.721 nan 8.190 nan 0.000 0.424 113 I N 3.875 124.445 120.570 -0.001 0.000 2.428 113 I HA 0.538 4.706 4.170 -0.003 0.000 0.289 113 I C 0.883 177.014 176.117 0.024 0.000 1.019 113 I CA 0.185 61.539 61.300 0.090 0.000 1.351 113 I CB 1.285 39.363 38.000 0.130 0.000 1.412 113 I HN 0.702 nan 8.210 nan 0.000 0.513 114 G N 6.770 115.601 108.800 0.052 0.000 2.530 114 G HA2 0.671 4.630 3.960 -0.003 0.000 0.316 114 G HA3 0.671 4.630 3.960 -0.003 0.000 0.316 114 G C -0.932 174.178 174.900 0.349 0.000 1.298 114 G CA -0.515 44.619 45.100 0.057 0.000 0.948 114 G HN 0.449 nan 8.290 nan 0.000 0.486 115 L N 1.958 123.416 121.223 0.393 0.000 2.307 115 L HA 0.499 4.837 4.340 -0.003 0.000 0.284 115 L C -0.417 176.581 176.870 0.214 0.000 1.023 115 L CA -1.123 53.882 54.840 0.276 0.000 0.810 115 L CB 2.305 44.462 42.059 0.164 0.000 1.231 115 L HN 0.180 nan 8.230 nan 0.000 0.423 116 V N 4.051 124.040 119.914 0.125 0.000 2.250 116 V HA 0.255 4.373 4.120 -0.003 0.000 0.268 116 V C -2.121 173.943 176.094 -0.051 0.000 1.043 116 V CA -1.498 60.804 62.300 0.004 0.000 0.814 116 V CB 0.911 32.747 31.823 0.021 0.000 1.072 116 V HN 0.580 nan 8.190 nan 0.000 0.451 117 P HA 0.215 nan 4.420 nan 0.000 0.276 117 P C 0.047 177.251 177.300 -0.160 0.000 1.235 117 P CA -0.068 62.814 63.100 -0.363 0.000 0.772 117 P CB 1.397 32.517 31.700 -0.968 0.000 0.871 118 C N 2.068 121.445 119.300 0.129 0.000 3.911 118 C HA 0.412 4.870 4.460 -0.003 0.000 0.318 118 C C 1.230 176.459 174.990 0.399 0.000 1.643 118 C CA -0.098 59.053 59.018 0.221 0.000 1.845 118 C CB -0.345 27.521 27.740 0.211 0.000 2.981 118 C HN 0.589 nan 8.230 nan 0.000 0.656 119 A N 1.031 124.123 122.820 0.453 0.000 2.346 119 A HA 0.620 4.939 4.320 -0.003 0.000 0.252 119 A C 0.162 177.881 177.584 0.224 0.000 1.089 119 A CA 0.366 52.529 52.037 0.211 0.000 0.797 119 A CB 0.235 19.101 19.000 -0.225 0.000 1.047 119 A HN 0.411 nan 8.150 nan 0.000 0.494 120 S N -0.501 115.336 115.700 0.228 0.000 2.668 120 S HA 0.555 5.023 4.470 -0.003 0.000 0.277 120 S C 0.024 174.668 174.600 0.074 0.000 1.170 120 S CA 0.002 58.291 58.200 0.148 0.000 0.994 120 S CB 0.723 64.026 63.200 0.172 0.000 1.051 120 S HN 1.591 nan 8.310 nan 0.000 0.484 121 G N 1.628 110.418 108.800 -0.017 0.000 2.441 121 G HA2 0.454 4.412 3.960 -0.003 0.000 0.243 121 G HA3 0.454 4.412 3.960 -0.003 0.000 0.243 121 G C 1.140 176.033 174.900 -0.011 0.000 1.281 121 G CA 0.309 45.375 45.100 -0.057 0.000 0.854 121 G HN 1.915 nan 8.290 nan 0.000 0.560 122 G N 0.571 109.368 108.800 -0.005 0.000 2.147 122 G HA2 -0.111 3.847 3.960 -0.003 0.000 0.244 122 G HA3 -0.111 3.847 3.960 -0.003 0.000 0.244 122 G C 0.488 175.426 174.900 0.063 0.000 1.005 122 G CA 0.971 46.082 45.100 0.018 0.000 0.713 122 G HN 1.780 nan 8.290 nan 0.000 0.515 123 T N -1.681 112.945 114.554 0.120 0.000 2.795 123 T HA 0.846 5.194 4.350 -0.003 0.000 0.282 123 T C 0.411 175.274 174.700 0.272 0.000 0.980 123 T CA 0.367 62.594 62.100 0.212 0.000 1.012 123 T CB 2.285 71.359 68.868 0.343 0.000 0.936 123 T HN 1.604 nan 8.240 nan 0.000 0.457 124 A N 3.009 125.980 122.820 0.251 0.000 2.257 124 A HA 0.616 4.934 4.320 -0.003 0.000 0.289 124 A C 1.317 179.159 177.584 0.431 0.000 1.095 124 A CA -0.984 51.226 52.037 0.287 0.000 0.836 124 A CB 0.124 19.248 19.000 0.208 0.000 1.111 124 A HN 1.056 nan 8.150 nan 0.000 0.497 125 I N -0.218 120.607 120.570 0.425 0.000 2.830 125 I HA -0.175 3.993 4.170 -0.003 0.000 0.263 125 I C 2.393 178.726 176.117 0.359 0.000 1.230 125 I CA 1.523 63.103 61.300 0.467 0.000 1.480 125 I CB -0.110 38.042 38.000 0.254 0.000 1.095 125 I HN 0.904 nan 8.210 nan 0.000 0.455 126 K N 0.380 120.924 120.400 0.240 0.000 2.211 126 K HA -0.200 4.118 4.320 -0.003 0.000 0.204 126 K C 1.241 177.925 176.600 0.140 0.000 1.047 126 K CA 1.563 57.941 56.287 0.153 0.000 0.935 126 K CB -0.435 32.133 32.500 0.114 0.000 0.728 126 K HN 0.439 nan 8.250 nan 0.000 0.452 127 E N -0.331 119.969 120.200 0.166 0.000 2.511 127 E HA -0.086 4.262 4.350 -0.003 0.000 0.196 127 E C 0.131 176.626 176.600 -0.175 0.000 1.066 127 E CA 0.454 56.840 56.400 -0.024 0.000 0.871 127 E CB -0.020 29.628 29.700 -0.087 0.000 0.863 127 E HN 0.517 nan 8.360 nan 0.000 0.520 128 W N 1.414 122.809 121.300 0.157 0.000 2.846 128 W HA 0.177 4.835 4.660 -0.002 0.000 0.391 128 W C 0.220 176.800 176.519 0.102 0.000 1.011 128 W CA -0.613 56.860 57.345 0.214 0.000 1.832 128 W CB 0.720 30.371 29.460 0.317 0.000 1.151 128 W HN -0.208 nan 8.180 nan 0.000 0.582 129 E N 1.411 121.688 120.200 0.129 0.000 2.437 129 E HA -0.020 4.328 4.350 -0.003 0.000 0.263 129 E C 0.491 176.896 176.600 -0.326 0.000 1.030 129 E CA -0.107 56.247 56.400 -0.077 0.000 0.934 129 E CB 0.531 30.195 29.700 -0.061 0.000 0.943 129 E HN 0.107 nan 8.360 nan 0.000 0.444 130 R N 0.284 120.387 120.500 -0.662 0.000 2.583 130 R HA 0.018 4.356 4.340 -0.003 0.000 0.274 130 R C 1.088 177.165 176.300 -0.371 0.000 0.998 130 R CA 1.353 56.852 56.100 -1.002 0.000 1.081 130 R CB -0.098 29.796 30.300 -0.678 0.000 0.940 130 R HN 0.757 nan 8.270 nan 0.000 0.413 131 G N 2.157 110.861 108.800 -0.161 0.000 2.225 131 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.254 131 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.254 131 G C 0.088 175.009 174.900 0.036 0.000 0.988 131 G CA 0.388 45.486 45.100 -0.004 0.000 0.625 131 G HN 0.907 nan 8.290 nan 0.000 0.527 132 S N -0.643 115.077 115.700 0.033 0.000 2.608 132 S HA 0.447 4.916 4.470 -0.003 0.000 0.261 132 S C 1.176 175.811 174.600 0.058 0.000 1.314 132 S CA 0.855 59.076 58.200 0.036 0.000 0.992 132 S CB 1.225 64.425 63.200 0.000 0.000 0.935 132 S HN 0.918 nan 8.310 nan 0.000 0.564 133 H N 1.277 120.311 119.070 -0.060 0.000 2.319 133 H HA -0.023 4.531 4.556 -0.003 0.000 0.299 133 H C 1.492 176.747 175.328 -0.121 0.000 1.092 133 H CA 2.371 58.374 56.048 -0.076 0.000 1.302 133 H CB -0.363 29.342 29.762 -0.095 0.000 1.373 133 H HN 0.577 nan 8.280 nan 0.000 0.497 134 L N -1.054 119.931 121.223 -0.397 0.000 2.131 134 L HA -0.109 4.230 4.340 -0.003 0.000 0.206 134 L C 2.213 178.855 176.870 -0.380 0.000 1.087 134 L CA 1.076 55.511 54.840 -0.674 0.000 0.767 134 L CB -0.491 40.809 42.059 -1.265 0.000 0.917 134 L HN 0.324 nan 8.230 nan 0.000 0.441 135 Y N 1.134 121.299 120.300 -0.225 0.000 2.145 135 Y HA -0.234 4.315 4.550 -0.003 0.000 0.286 135 Y C 2.601 178.511 175.900 0.017 0.000 1.145 135 Y CA 1.573 59.718 58.100 0.076 0.000 1.148 135 Y CB 0.086 38.605 38.460 0.099 0.000 0.981 135 Y HN 0.095 nan 8.280 nan 0.000 0.507 136 E N 0.408 120.669 120.200 0.102 0.000 2.153 136 E HA -0.224 4.125 4.350 -0.003 0.000 0.194 136 E C 2.264 178.796 176.600 -0.115 0.000 0.988 136 E CA 1.159 57.567 56.400 0.014 0.000 0.811 136 E CB -0.419 29.321 29.700 0.066 0.000 0.746 136 E HN 0.524 nan 8.360 nan 0.000 0.466 137 R N 0.506 120.886 120.500 -0.201 0.000 2.081 137 R HA -0.059 4.279 4.340 -0.003 0.000 0.235 137 R C 2.408 178.635 176.300 -0.121 0.000 1.131 137 R CA 1.446 57.425 56.100 -0.203 0.000 0.960 137 R CB -0.217 29.878 30.300 -0.341 0.000 0.856 137 R HN 0.149 nan 8.270 nan 0.000 0.436 138 M N 0.173 119.722 119.600 -0.085 0.000 2.117 138 M HA -0.143 4.336 4.480 -0.003 0.000 0.262 138 M C 1.807 178.028 176.300 -0.131 0.000 1.065 138 M CA 1.577 56.856 55.300 -0.035 0.000 1.114 138 M CB 0.129 32.783 32.600 0.091 0.000 1.361 138 M HN 0.093 nan 8.290 nan 0.000 0.408 139 V N 0.749 120.520 119.914 -0.239 0.000 2.307 139 V HA -0.275 3.843 4.120 -0.003 0.000 0.245 139 V C 2.354 178.379 176.094 -0.114 0.000 1.045 139 V CA 2.193 64.368 62.300 -0.208 0.000 1.024 139 V CB -0.832 30.843 31.823 -0.247 0.000 0.651 139 V HN 0.549 nan 8.190 nan 0.000 0.449 140 K N 0.171 120.513 120.400 -0.098 0.000 2.032 140 K HA -0.204 4.114 4.320 -0.003 0.000 0.209 140 K C 2.358 178.912 176.600 -0.077 0.000 1.048 140 K CA 1.633 57.877 56.287 -0.072 0.000 0.927 140 K CB -0.155 32.306 32.500 -0.065 0.000 0.712 140 K HN 0.324 nan 8.250 nan 0.000 0.441 141 R N -0.271 120.176 120.500 -0.088 0.000 2.120 141 R HA -0.065 4.274 4.340 -0.003 0.000 0.234 141 R C 2.272 178.521 176.300 -0.085 0.000 1.123 141 R CA 1.754 57.794 56.100 -0.101 0.000 0.975 141 R CB -0.280 29.960 30.300 -0.101 0.000 0.866 141 R HN 0.277 nan 8.270 nan 0.000 0.446 142 T N 0.940 115.455 114.554 -0.066 0.000 2.777 142 T HA -0.088 4.261 4.350 -0.003 0.000 0.266 142 T C 1.522 176.204 174.700 -0.030 0.000 1.040 142 T CA 0.996 63.071 62.100 -0.043 0.000 1.141 142 T CB -0.034 68.800 68.868 -0.056 0.000 0.868 142 T HN 0.211 nan 8.240 nan 0.000 0.444 143 E N 1.340 121.515 120.200 -0.042 0.000 2.077 143 E HA -0.123 4.225 4.350 -0.003 0.000 0.193 143 E C 2.357 178.948 176.600 -0.015 0.000 0.989 143 E CA 0.884 57.267 56.400 -0.028 0.000 0.800 143 E CB -0.222 29.458 29.700 -0.034 0.000 0.746 143 E HN 0.534 nan 8.360 nan 0.000 0.452 144 E N 0.801 120.979 120.200 -0.036 0.000 2.110 144 E HA -0.133 4.215 4.350 -0.003 0.000 0.193 144 E C 2.158 178.756 176.600 -0.003 0.000 0.988 144 E CA 1.308 57.683 56.400 -0.042 0.000 0.804 144 E CB -0.360 29.283 29.700 -0.095 0.000 0.745 144 E HN 0.264 nan 8.360 nan 0.000 0.458 145 S N 0.952 116.657 115.700 0.008 0.000 2.419 145 S HA -0.114 4.354 4.470 -0.003 0.000 0.233 145 S C 1.853 176.630 174.600 0.296 0.000 1.016 145 S CA 0.692 59.011 58.200 0.199 0.000 0.974 145 S CB -0.223 63.096 63.200 0.198 0.000 0.786 145 S HN 0.186 nan 8.310 nan 0.000 0.492 146 R N 0.956 121.534 120.500 0.131 0.000 2.275 146 R HA 0.225 4.564 4.340 -0.003 0.000 0.199 146 R C 2.168 178.516 176.300 0.081 0.000 0.989 146 R CA 0.620 56.770 56.100 0.084 0.000 1.016 146 R CB -0.132 30.185 30.300 0.028 0.000 0.918 146 R HN 0.449 nan 8.270 nan 0.000 0.473 147 K N 0.537 120.997 120.400 0.100 0.000 2.209 147 K HA -0.129 4.189 4.320 -0.003 0.000 0.204 147 K C 2.115 178.769 176.600 0.089 0.000 1.048 147 K CA 1.434 57.767 56.287 0.077 0.000 0.940 147 K CB -0.187 32.354 32.500 0.068 0.000 0.729 147 K HN 0.377 nan 8.250 nan 0.000 0.451 148 C N -0.962 118.424 119.300 0.144 0.000 2.491 148 C HA 0.284 4.742 4.460 -0.003 0.000 0.277 148 C C 1.589 176.590 174.990 0.019 0.000 1.455 148 C CA -0.018 59.057 59.018 0.095 0.000 1.758 148 C CB -1.105 26.701 27.740 0.111 0.000 1.745 148 C HN 0.628 nan 8.230 nan 0.000 0.558 149 G N -0.167 108.645 108.800 0.020 0.000 2.194 149 G HA2 0.029 3.987 3.960 -0.003 0.000 0.236 149 G HA3 0.029 3.987 3.960 -0.003 0.000 0.236 149 G C 0.494 175.376 174.900 -0.029 0.000 0.987 149 G CA 0.142 45.237 45.100 -0.007 0.000 0.635 149 G HN 1.238 nan 8.290 nan 0.000 0.520 150 G N -0.118 108.655 108.800 -0.045 0.000 2.569 150 G HA2 0.493 4.451 3.960 -0.003 0.000 0.249 150 G HA3 0.493 4.451 3.960 -0.003 0.000 0.249 150 G C -0.113 174.752 174.900 -0.059 0.000 1.216 150 G CA -0.077 44.976 45.100 -0.078 0.000 0.845 150 G HN 0.429 nan 8.290 nan 0.000 0.568 151 E N 0.002 120.153 120.200 -0.082 0.000 2.231 151 E HA 0.171 4.520 4.350 -0.003 0.000 0.277 151 E C -0.089 176.426 176.600 -0.140 0.000 0.999 151 E CA -0.727 55.622 56.400 -0.085 0.000 0.827 151 E CB 1.704 31.362 29.700 -0.071 0.000 1.101 151 E HN 0.152 nan 8.360 nan 0.000 0.393 152 I N 3.965 124.459 120.570 -0.127 0.000 2.421 152 I HA -0.014 4.154 4.170 -0.003 0.000 0.291 152 I C 1.149 177.129 176.117 -0.228 0.000 1.089 152 I CA 0.191 61.383 61.300 -0.180 0.000 1.354 152 I CB 0.224 38.154 38.000 -0.116 0.000 1.413 152 I HN 0.378 nan 8.210 nan 0.000 0.513 153 K N 4.631 124.775 120.400 -0.427 0.000 2.242 153 K HA 0.387 4.705 4.320 -0.003 0.000 0.200 153 K C 0.511 177.007 176.600 -0.174 0.000 1.050 153 K CA 0.452 56.539 56.287 -0.334 0.000 0.981 153 K CB 0.514 32.637 32.500 -0.627 0.000 0.795 153 K HN 0.723 nan 8.250 nan 0.000 0.477 154 A N -0.046 122.630 122.820 -0.240 0.000 2.586 154 A HA 0.506 4.825 4.320 -0.003 0.000 0.291 154 A C -1.484 176.088 177.584 -0.019 0.000 1.062 154 A CA -0.693 51.315 52.037 -0.049 0.000 0.666 154 A CB 1.172 20.270 19.000 0.162 0.000 1.281 154 A HN -0.154 nan 8.150 nan 0.000 0.421 155 V N 1.514 121.420 119.914 -0.013 0.000 2.398 155 V HA 0.495 4.613 4.120 -0.003 0.000 0.286 155 V C -0.404 175.716 176.094 0.045 0.000 1.026 155 V CA -0.322 61.988 62.300 0.016 0.000 0.868 155 V CB 1.225 33.045 31.823 -0.005 0.000 0.982 155 V HN 0.652 nan 8.190 nan 0.000 0.443 156 L N 4.939 126.177 121.223 0.025 0.000 2.287 156 L HA 0.539 4.877 4.340 -0.003 0.000 0.287 156 L C -0.700 176.248 176.870 0.130 0.000 1.022 156 L CA -0.243 54.602 54.840 0.008 0.000 0.814 156 L CB 1.451 43.388 42.059 -0.203 0.000 1.217 156 L HN 0.683 nan 8.230 nan 0.000 0.420 157 W N 5.155 126.423 121.300 -0.053 0.000 2.683 157 W HA 0.341 4.999 4.660 -0.004 0.000 0.329 157 W C -2.178 174.368 176.519 0.045 0.000 1.037 157 W CA -0.579 56.736 57.345 -0.050 0.000 1.232 157 W CB 1.934 31.352 29.460 -0.070 0.000 1.390 157 W HN 0.405 nan 8.180 nan 0.000 0.465 158 Y N 7.161 127.078 120.300 -0.638 0.000 2.333 158 Y HA 0.352 4.901 4.550 -0.002 0.000 0.324 158 Y C -1.256 174.200 175.900 -0.739 0.000 1.033 158 Y CA -0.765 57.026 58.100 -0.515 0.000 1.224 158 Y CB 0.938 39.230 38.460 -0.281 0.000 1.120 158 Y HN 0.554 nan 8.280 nan 0.000 0.457 159 Q N 2.819 122.397 119.800 -0.371 0.000 2.522 159 Q HA 0.584 4.922 4.340 -0.003 0.000 0.285 159 Q C -0.437 175.545 176.000 -0.030 0.000 0.982 159 Q CA 0.264 55.824 55.803 -0.405 0.000 0.805 159 Q CB 1.948 30.140 28.738 -0.910 0.000 1.457 159 Q HN 0.934 nan 8.270 nan 0.000 0.394 160 G N 1.899 110.687 108.800 -0.020 0.000 2.672 160 G HA2 -0.162 3.797 3.960 -0.003 0.000 0.197 160 G HA3 -0.162 3.797 3.960 -0.003 0.000 0.197 160 G C 0.310 175.173 174.900 -0.061 0.000 0.995 160 G CA 0.410 45.481 45.100 -0.047 0.000 0.754 160 G HN 0.532 nan 8.290 nan 0.000 0.505 161 E N 1.299 121.464 120.200 -0.058 0.000 2.171 161 E HA -0.012 4.336 4.350 -0.003 0.000 0.197 161 E C 2.296 178.889 176.600 -0.012 0.000 0.997 161 E CA 1.573 57.940 56.400 -0.055 0.000 0.810 161 E CB -0.079 29.560 29.700 -0.102 0.000 0.738 161 E HN 0.388 nan 8.360 nan 0.000 0.467 162 S N 0.286 116.002 115.700 0.027 0.000 2.562 162 S HA -0.018 4.450 4.470 -0.003 0.000 0.221 162 S C 0.655 175.319 174.600 0.106 0.000 0.975 162 S CA 0.319 58.559 58.200 0.068 0.000 0.918 162 S CB 0.144 63.399 63.200 0.092 0.000 0.772 162 S HN 0.247 nan 8.310 nan 0.000 0.531 163 D N 1.230 121.699 120.400 0.114 0.000 2.340 163 D HA 0.072 4.710 4.640 -0.003 0.000 0.217 163 D C 1.492 177.863 176.300 0.117 0.000 1.081 163 D CA 0.310 54.403 54.000 0.155 0.000 0.842 163 D CB 0.715 41.679 40.800 0.274 0.000 0.934 163 D HN 0.409 nan 8.370 nan 0.000 0.511 164 V N -2.017 117.952 119.914 0.091 0.000 3.608 164 V HA 0.095 4.213 4.120 -0.003 0.000 0.269 164 V C 1.940 178.155 176.094 0.201 0.000 1.245 164 V CA 0.268 62.645 62.300 0.130 0.000 1.138 164 V CB -0.469 31.387 31.823 0.055 0.000 0.841 164 V HN 0.031 nan 8.190 nan 0.000 0.451 165 L N 0.362 121.678 121.223 0.155 0.000 2.240 165 L HA 0.266 4.604 4.340 -0.003 0.000 0.211 165 L C 0.910 177.913 176.870 0.221 0.000 1.106 165 L CA 1.087 56.015 54.840 0.147 0.000 0.793 165 L CB -0.061 42.053 42.059 0.091 0.000 0.927 165 L HN 0.351 nan 8.230 nan 0.000 0.446 166 D N -0.422 120.106 120.400 0.213 0.000 2.502 166 D HA 0.145 4.784 4.640 -0.003 0.000 0.249 166 D C 0.668 177.014 176.300 0.076 0.000 1.092 166 D CA -0.378 53.725 54.000 0.172 0.000 0.839 166 D CB 2.285 43.164 40.800 0.132 0.000 1.264 166 D HN -0.014 nan 8.370 nan 0.000 0.511 167 I N 3.797 124.303 120.570 -0.107 0.000 2.335 167 I HA -0.266 3.903 4.170 -0.003 0.000 0.251 167 I C 1.944 177.953 176.117 -0.179 0.000 1.129 167 I CA 1.159 62.151 61.300 -0.514 0.000 1.402 167 I CB -0.006 37.605 38.000 -0.649 0.000 1.069 167 I HN 0.566 nan 8.210 nan 0.000 0.424 168 H N 0.556 119.561 119.070 -0.108 0.000 2.389 168 H HA -0.170 4.385 4.556 -0.003 0.000 0.299 168 H C 1.511 176.834 175.328 -0.007 0.000 1.081 168 H CA 1.915 57.934 56.048 -0.049 0.000 1.345 168 H CB 0.147 29.898 29.762 -0.018 0.000 1.393 168 H HN 0.412 nan 8.280 nan 0.000 0.520 169 D N 0.412 120.857 120.400 0.076 0.000 2.123 169 D HA -0.054 4.584 4.640 -0.003 0.000 0.200 169 D C 2.251 178.598 176.300 0.078 0.000 0.976 169 D CA 1.046 55.093 54.000 0.079 0.000 0.831 169 D CB -0.365 40.525 40.800 0.151 0.000 0.974 169 D HN 0.434 nan 8.370 nan 0.000 0.469 170 A N 1.204 124.048 122.820 0.041 0.000 1.902 170 A HA -0.189 4.130 4.320 -0.003 0.000 0.217 170 A C 2.001 179.600 177.584 0.025 0.000 1.181 170 A CA 1.318 53.385 52.037 0.049 0.000 0.623 170 A CB -0.492 18.516 19.000 0.013 0.000 0.818 170 A HN 0.181 nan 8.150 nan 0.000 0.443 171 E N 0.086 120.245 120.200 -0.067 0.000 2.347 171 E HA -0.082 4.267 4.350 -0.003 0.000 0.196 171 E C 1.837 178.398 176.600 -0.066 0.000 1.008 171 E CA 1.030 57.386 56.400 -0.073 0.000 0.852 171 E CB -0.064 29.567 29.700 -0.114 0.000 0.783 171 E HN 0.773 nan 8.360 nan 0.000 0.505 172 S N -0.812 114.834 115.700 -0.091 0.000 2.556 172 S HA -0.009 4.459 4.470 -0.003 0.000 0.216 172 S C 1.584 176.168 174.600 -0.026 0.000 0.970 172 S CA -0.450 57.687 58.200 -0.105 0.000 0.912 172 S CB -0.153 62.912 63.200 -0.225 0.000 0.790 172 S HN 0.281 nan 8.310 nan 0.000 0.504 173 Y N 3.068 123.347 120.300 -0.034 0.000 2.128 173 Y HA -0.011 4.537 4.550 -0.003 0.000 0.284 173 Y C 2.430 178.337 175.900 0.011 0.000 1.154 173 Y CA 1.674 59.782 58.100 0.013 0.000 1.149 173 Y CB -0.938 37.547 38.460 0.041 0.000 0.976 173 Y HN 0.352 nan 8.280 nan 0.000 0.505 174 G N -0.030 108.845 108.800 0.125 0.000 2.440 174 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.218 174 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.218 174 G C 1.653 176.517 174.900 -0.060 0.000 1.154 174 G CA 0.985 46.116 45.100 0.051 0.000 0.767 174 G HN 0.517 nan 8.290 nan 0.000 0.552 175 N N 0.933 119.593 118.700 -0.067 0.000 2.120 175 N HA -0.144 4.594 4.740 -0.003 0.000 0.188 175 N C 1.874 177.306 175.510 -0.131 0.000 1.024 175 N CA 1.322 54.322 53.050 -0.084 0.000 0.852 175 N CB -0.198 38.246 38.487 -0.072 0.000 1.003 175 N HN 0.151 nan 8.380 nan 0.000 0.424 176 N N 0.953 119.543 118.700 -0.184 0.000 2.166 176 N HA -0.164 4.574 4.740 -0.003 0.000 0.186 176 N C 1.703 177.040 175.510 -0.287 0.000 1.019 176 N CA 0.935 53.850 53.050 -0.225 0.000 0.856 176 N CB -0.440 37.899 38.487 -0.246 0.000 0.993 176 N HN 0.348 nan 8.380 nan 0.000 0.426 177 M N 1.227 120.596 119.600 -0.385 0.000 2.156 177 M HA -0.079 4.399 4.480 -0.003 0.000 0.264 177 M C 1.532 177.696 176.300 -0.226 0.000 1.067 177 M CA 1.441 56.527 55.300 -0.356 0.000 1.131 177 M CB -0.495 31.929 32.600 -0.293 0.000 1.368 177 M HN 0.028 nan 8.290 nan 0.000 0.416 178 D N -0.544 119.764 120.400 -0.153 0.000 2.104 178 D HA -0.245 4.394 4.640 -0.003 0.000 0.194 178 D C 2.164 178.398 176.300 -0.110 0.000 0.994 178 D CA 1.724 55.661 54.000 -0.104 0.000 0.830 178 D CB -0.153 40.604 40.800 -0.071 0.000 0.959 178 D HN 0.433 nan 8.370 nan 0.000 0.452 179 R N -0.554 119.873 120.500 -0.122 0.000 2.075 179 R HA -0.109 4.229 4.340 -0.003 0.000 0.232 179 R C 2.294 178.524 176.300 -0.116 0.000 1.126 179 R CA 1.056 57.090 56.100 -0.110 0.000 0.963 179 R CB -0.458 29.775 30.300 -0.112 0.000 0.858 179 R HN 0.294 nan 8.270 nan 0.000 0.435 180 L N 1.041 122.171 121.223 -0.156 0.000 2.042 180 L HA -0.132 4.206 4.340 -0.003 0.000 0.210 180 L C 1.949 178.747 176.870 -0.120 0.000 1.076 180 L CA 1.745 56.495 54.840 -0.150 0.000 0.749 180 L CB -0.327 41.541 42.059 -0.319 0.000 0.893 180 L HN 0.276 nan 8.230 nan 0.000 0.432 181 I N -0.639 119.832 120.570 -0.164 0.000 2.202 181 I HA -0.290 3.878 4.170 -0.003 0.000 0.242 181 I C 2.579 178.667 176.117 -0.049 0.000 1.091 181 I CA 1.457 62.684 61.300 -0.122 0.000 1.368 181 I CB -0.427 37.499 38.000 -0.123 0.000 1.058 181 I HN 0.297 nan 8.210 nan 0.000 0.410 182 K N 0.936 121.312 120.400 -0.041 0.000 2.063 182 K HA -0.218 4.100 4.320 -0.003 0.000 0.208 182 K C 1.950 178.576 176.600 0.044 0.000 1.048 182 K CA 1.641 57.924 56.287 -0.007 0.000 0.928 182 K CB -0.024 32.458 32.500 -0.029 0.000 0.713 182 K HN 0.251 nan 8.250 nan 0.000 0.442 183 N N 1.005 119.729 118.700 0.040 0.000 2.084 183 N HA -0.146 4.592 4.740 -0.003 0.000 0.190 183 N C 1.902 177.557 175.510 0.241 0.000 1.030 183 N CA 1.122 54.241 53.050 0.115 0.000 0.849 183 N CB -0.319 38.175 38.487 0.013 0.000 1.012 183 N HN 0.172 nan 8.380 nan 0.000 0.423 184 L N 0.829 122.172 121.223 0.200 0.000 2.017 184 L HA -0.104 4.234 4.340 -0.003 0.000 0.208 184 L C 2.442 179.340 176.870 0.046 0.000 1.073 184 L CA 1.119 56.025 54.840 0.109 0.000 0.745 184 L CB -0.270 41.789 42.059 0.000 0.000 0.894 184 L HN 0.134 nan 8.230 nan 0.000 0.432 185 R N -1.124 119.396 120.500 0.034 0.000 2.105 185 R HA -0.229 4.110 4.340 -0.003 0.000 0.239 185 R C 2.294 178.611 176.300 0.030 0.000 1.135 185 R CA 1.733 57.841 56.100 0.014 0.000 0.967 185 R CB -0.556 29.750 30.300 0.011 0.000 0.861 185 R HN 0.437 nan 8.270 nan 0.000 0.442 186 H N 0.866 119.944 119.070 0.013 0.000 2.333 186 H HA -0.051 4.504 4.556 -0.003 0.000 0.302 186 H C 1.417 176.761 175.328 0.025 0.000 1.075 186 H CA 1.662 57.719 56.048 0.014 0.000 1.348 186 H CB -0.029 29.740 29.762 0.013 0.000 1.393 186 H HN 0.040 nan 8.280 nan 0.000 0.509 187 D N 0.070 120.436 120.400 -0.057 0.000 2.219 187 D HA -0.081 4.558 4.640 -0.003 0.000 0.205 187 D C 1.859 178.094 176.300 -0.108 0.000 0.970 187 D CA 0.836 54.795 54.000 -0.069 0.000 0.851 187 D CB 0.078 40.965 40.800 0.146 0.000 0.943 187 D HN 0.436 nan 8.370 nan 0.000 0.488 188 L N -0.085 121.086 121.223 -0.087 0.000 2.567 188 L HA 0.060 4.398 4.340 -0.003 0.000 0.225 188 L C 0.366 177.180 176.870 -0.095 0.000 1.119 188 L CA -0.156 54.635 54.840 -0.081 0.000 0.871 188 L CB -0.236 41.783 42.059 -0.066 0.000 1.036 188 L HN -0.059 nan 8.230 nan 0.000 0.459 189 N N 1.314 119.932 118.700 -0.136 0.000 2.714 189 N HA -0.223 4.515 4.740 -0.003 0.000 0.253 189 N C -0.765 174.706 175.510 -0.066 0.000 1.024 189 N CA 0.612 53.593 53.050 -0.115 0.000 0.726 189 N CB -1.127 37.296 38.487 -0.107 0.000 0.908 189 N HN 0.301 nan 8.380 nan 0.000 0.542 190 L N 0.575 121.765 121.223 -0.055 0.000 2.480 190 L HA 0.312 4.650 4.340 -0.003 0.000 0.253 190 L C -1.405 175.447 176.870 -0.031 0.000 1.324 190 L CA -1.413 53.401 54.840 -0.043 0.000 0.916 190 L CB 1.491 43.518 42.059 -0.053 0.000 1.160 190 L HN -0.021 nan 8.230 nan 0.000 0.503 191 P HA -0.075 nan 4.420 nan 0.000 0.221 191 P C 0.886 178.182 177.300 -0.006 0.000 1.145 191 P CA 0.964 64.063 63.100 -0.002 0.000 0.795 191 P CB 0.429 32.134 31.700 0.008 0.000 0.775 192 S N -0.852 114.839 115.700 -0.015 0.000 2.602 192 S HA 0.160 4.628 4.470 -0.003 0.000 0.240 192 S C 0.445 175.010 174.600 -0.057 0.000 0.992 192 S CA -0.519 57.672 58.200 -0.016 0.000 0.971 192 S CB -0.524 62.678 63.200 0.003 0.000 0.855 192 S HN 0.016 nan 8.310 nan 0.000 0.481 193 L N 4.066 125.246 121.223 -0.071 0.000 2.615 193 L HA 0.237 4.575 4.340 -0.003 0.000 0.271 193 L C -2.823 173.938 176.870 -0.180 0.000 1.183 193 L CA -1.526 53.247 54.840 -0.113 0.000 0.933 193 L CB -0.233 41.772 42.059 -0.090 0.000 1.199 193 L HN -0.101 nan 8.230 nan 0.000 0.487 194 P HA 0.132 nan 4.420 nan 0.000 0.268 194 P C -0.970 176.160 177.300 -0.283 0.000 1.204 194 P CA 0.290 63.031 63.100 -0.597 0.000 0.768 194 P CB 0.438 31.417 31.700 -1.201 0.000 0.842 195 I N 4.751 125.225 120.570 -0.159 0.000 2.436 195 I HA 0.394 4.562 4.170 -0.003 0.000 0.289 195 I C 0.099 176.265 176.117 0.082 0.000 1.010 195 I CA -0.545 60.738 61.300 -0.029 0.000 1.098 195 I CB 1.502 39.479 38.000 -0.038 0.000 1.266 195 I HN 0.245 nan 8.210 nan 0.000 0.434 196 I N 6.160 126.806 120.570 0.126 0.000 2.411 196 I HA 0.274 4.442 4.170 -0.003 0.000 0.284 196 I C 0.067 176.279 176.117 0.160 0.000 1.012 196 I CA -0.545 60.864 61.300 0.182 0.000 1.119 196 I CB 1.580 39.718 38.000 0.230 0.000 1.261 196 I HN 0.616 nan 8.210 nan 0.000 0.448 197 Q N 5.430 125.328 119.800 0.163 0.000 2.240 197 Q HA 0.807 5.145 4.340 -0.003 0.000 0.260 197 Q C -1.333 174.719 176.000 0.087 0.000 1.018 197 Q CA -0.933 54.998 55.803 0.214 0.000 0.898 197 Q CB 2.599 31.508 28.738 0.286 0.000 1.301 197 Q HN 0.353 nan 8.270 nan 0.000 0.469 198 V N 0.780 120.707 119.914 0.022 0.000 2.487 198 V HA 0.595 4.714 4.120 -0.003 0.000 0.298 198 V C -0.523 175.480 176.094 -0.151 0.000 1.028 198 V CA -0.829 61.344 62.300 -0.211 0.000 0.860 198 V CB 1.394 32.787 31.823 -0.716 0.000 0.991 198 V HN 0.914 nan 8.190 nan 0.000 0.427 199 A N 6.331 129.079 122.820 -0.119 0.000 2.409 199 A HA 0.627 4.945 4.320 -0.003 0.000 0.267 199 A C 0.211 177.738 177.584 -0.094 0.000 1.127 199 A CA -0.337 51.660 52.037 -0.068 0.000 0.795 199 A CB -0.104 18.872 19.000 -0.038 0.000 1.061 199 A HN 0.964 nan 8.150 nan 0.000 0.502 200 I N 0.308 120.857 120.570 -0.034 0.000 2.754 200 I HA 0.387 4.556 4.170 -0.003 0.000 0.285 200 I C 0.995 177.127 176.117 0.025 0.000 1.166 200 I CA 0.144 61.477 61.300 0.055 0.000 1.417 200 I CB 0.985 39.020 38.000 0.057 0.000 1.382 200 I HN 0.528 nan 8.210 nan 0.000 0.588 201 A N 4.161 127.025 122.820 0.073 0.000 2.195 201 A HA 0.289 4.608 4.320 -0.003 0.000 0.210 201 A C 0.897 178.487 177.584 0.010 0.000 1.165 201 A CA 0.766 52.825 52.037 0.035 0.000 0.806 201 A CB -0.411 18.626 19.000 0.062 0.000 0.847 201 A HN 0.973 nan 8.150 nan 0.000 0.482 202 S N -4.603 111.096 115.700 -0.002 0.000 2.587 202 S HA 0.622 5.091 4.470 -0.003 0.000 0.269 202 S C 0.218 174.781 174.600 -0.062 0.000 1.154 202 S CA 0.305 58.480 58.200 -0.042 0.000 0.824 202 S CB 1.076 64.232 63.200 -0.073 0.000 1.118 202 S HN 1.639 nan 8.310 nan 0.000 0.462 203 G N -0.451 108.305 108.800 -0.073 0.000 2.813 203 G HA2 0.448 4.407 3.960 -0.003 0.000 0.194 203 G HA3 0.448 4.407 3.960 -0.003 0.000 0.194 203 G C 1.406 176.274 174.900 -0.054 0.000 1.010 203 G CA 0.838 45.896 45.100 -0.070 0.000 0.771 203 G HN 2.526 nan 8.290 nan 0.000 0.485 204 G N -0.066 108.702 108.800 -0.053 0.000 2.569 204 G HA2 0.361 4.319 3.960 -0.003 0.000 0.259 204 G HA3 0.361 4.319 3.960 -0.003 0.000 0.259 204 G C 1.737 176.588 174.900 -0.082 0.000 1.263 204 G CA 1.583 46.644 45.100 -0.064 0.000 0.928 204 G HN 2.488 nan 8.290 nan 0.000 0.572 205 G N -1.430 107.288 108.800 -0.136 0.000 2.634 205 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.309 205 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.309 205 G C 0.613 175.320 174.900 -0.321 0.000 1.265 205 G CA 1.438 46.391 45.100 -0.247 0.000 0.998 205 G HN 1.839 nan 8.290 nan 0.000 0.551 206 Y N 1.079 121.379 120.300 -0.000 0.000 2.881 206 Y HA 0.465 5.013 4.550 -0.003 0.000 0.369 206 Y C 2.159 178.048 175.900 -0.018 0.000 1.066 206 Y CA 0.316 58.415 58.100 -0.001 0.000 1.616 206 Y CB -0.365 38.102 38.460 0.012 0.000 1.436 206 Y HN 0.521 nan 8.280 nan 0.000 0.505 207 I N -0.248 120.350 120.570 0.046 0.000 2.194 207 I HA -0.365 3.804 4.170 -0.003 0.000 0.246 207 I C 1.546 177.673 176.117 0.016 0.000 1.093 207 I CA 1.771 63.077 61.300 0.010 0.000 1.355 207 I CB 0.211 38.200 38.000 -0.019 0.000 1.046 207 I HN 0.243 nan 8.210 nan 0.000 0.413 208 D N 0.990 121.411 120.400 0.034 0.000 2.144 208 D HA -0.192 4.446 4.640 -0.003 0.000 0.199 208 D C 2.163 178.491 176.300 0.046 0.000 0.984 208 D CA 1.247 55.267 54.000 0.034 0.000 0.834 208 D CB -0.158 40.665 40.800 0.038 0.000 0.955 208 D HN 0.449 nan 8.370 nan 0.000 0.465 209 K N 0.327 120.776 120.400 0.082 0.000 2.057 209 K HA -0.069 4.249 4.320 -0.003 0.000 0.207 209 K C 2.209 178.829 176.600 0.034 0.000 1.049 209 K CA 0.641 56.967 56.287 0.066 0.000 0.931 209 K CB -0.085 32.463 32.500 0.080 0.000 0.714 209 K HN 0.000 nan 8.250 nan 0.000 0.440 210 V N 1.446 121.356 119.914 -0.008 0.000 2.307 210 V HA -0.230 3.888 4.120 -0.003 0.000 0.245 210 V C 2.241 178.274 176.094 -0.103 0.000 1.045 210 V CA 1.633 63.852 62.300 -0.135 0.000 1.024 210 V CB -0.474 31.187 31.823 -0.271 0.000 0.651 210 V HN 0.274 nan 8.190 nan 0.000 0.449 211 R N -0.107 120.359 120.500 -0.057 0.000 2.081 211 R HA -0.211 4.127 4.340 -0.003 0.000 0.235 211 R C 2.413 178.716 176.300 0.006 0.000 1.131 211 R CA 1.780 57.863 56.100 -0.028 0.000 0.960 211 R CB -0.396 29.893 30.300 -0.017 0.000 0.856 211 R HN 0.656 nan 8.270 nan 0.000 0.436 212 E N 0.786 120.997 120.200 0.018 0.000 2.085 212 E HA -0.225 4.123 4.350 -0.003 0.000 0.194 212 E C 1.883 178.513 176.600 0.050 0.000 0.994 212 E CA 1.331 57.750 56.400 0.031 0.000 0.801 212 E CB -0.030 29.690 29.700 0.033 0.000 0.743 212 E HN 0.378 nan 8.360 nan 0.000 0.453 213 A N 0.753 123.615 122.820 0.071 0.000 1.898 213 A HA -0.225 4.093 4.320 -0.003 0.000 0.216 213 A C 2.094 179.760 177.584 0.138 0.000 1.181 213 A CA 1.611 53.721 52.037 0.122 0.000 0.620 213 A CB -0.495 18.638 19.000 0.221 0.000 0.819 213 A HN 0.344 nan 8.150 nan 0.000 0.442 214 Q N -0.465 119.412 119.800 0.127 0.000 2.046 214 Q HA -0.056 4.282 4.340 -0.003 0.000 0.200 214 Q C 2.044 178.095 176.000 0.086 0.000 0.975 214 Q CA 1.489 57.373 55.803 0.134 0.000 0.836 214 Q CB -0.309 28.485 28.738 0.095 0.000 0.896 214 Q HN 0.652 nan 8.270 nan 0.000 0.428 215 L N -0.430 120.826 121.223 0.055 0.000 2.201 215 L HA -0.051 4.288 4.340 -0.003 0.000 0.212 215 L C 2.128 179.023 176.870 0.042 0.000 1.105 215 L CA 0.904 55.768 54.840 0.040 0.000 0.775 215 L CB -0.296 41.778 42.059 0.024 0.000 0.913 215 L HN 0.303 nan 8.230 nan 0.000 0.440 216 G N -0.677 108.151 108.800 0.047 0.000 2.838 216 G HA2 0.013 3.971 3.960 -0.003 0.000 0.210 216 G HA3 0.013 3.971 3.960 -0.003 0.000 0.210 216 G C 0.490 175.415 174.900 0.041 0.000 1.153 216 G CA -0.317 44.807 45.100 0.039 0.000 0.778 216 G HN 0.056 nan 8.290 nan 0.000 0.539 217 L N 1.260 122.514 121.223 0.052 0.000 2.477 217 L HA 0.347 4.685 4.340 -0.003 0.000 0.272 217 L C -0.186 176.707 176.870 0.039 0.000 1.157 217 L CA 0.015 54.882 54.840 0.045 0.000 0.889 217 L CB 0.438 42.530 42.059 0.054 0.000 1.158 217 L HN -0.078 nan 8.230 nan 0.000 0.473 218 K N 6.945 127.362 120.400 0.029 0.000 2.464 218 K HA 0.602 4.920 4.320 -0.003 0.000 0.252 218 K C -1.387 175.229 176.600 0.027 0.000 1.000 218 K CA -0.280 56.024 56.287 0.029 0.000 0.951 218 K CB 0.952 33.466 32.500 0.023 0.000 1.183 218 K HN 0.530 nan 8.250 nan 0.000 0.445 219 L N 0.679 121.923 121.223 0.035 0.000 2.434 219 L HA 0.362 4.700 4.340 -0.003 0.000 0.260 219 L C 0.014 176.915 176.870 0.051 0.000 0.983 219 L CA -1.069 53.790 54.840 0.032 0.000 0.820 219 L CB 2.141 44.212 42.059 0.020 0.000 1.361 219 L HN 0.412 nan 8.230 nan 0.000 0.410 220 S N 1.506 117.235 115.700 0.047 0.000 2.546 220 S HA 0.031 4.499 4.470 -0.003 0.000 0.290 220 S C 0.711 175.370 174.600 0.098 0.000 1.290 220 S CA 0.259 58.500 58.200 0.068 0.000 1.069 220 S CB -0.252 62.979 63.200 0.051 0.000 0.846 220 S HN 0.786 nan 8.310 nan 0.000 0.495 221 N N 1.226 120.033 118.700 0.179 0.000 2.714 221 N HA -0.145 4.593 4.740 -0.003 0.000 0.250 221 N C -1.121 174.523 175.510 0.225 0.000 1.117 221 N CA 1.047 54.276 53.050 0.298 0.000 0.719 221 N CB -1.538 37.032 38.487 0.139 0.000 1.081 221 N HN 0.321 nan 8.380 nan 0.000 0.557 222 V N 0.008 120.046 119.914 0.208 0.000 2.487 222 V HA 0.657 4.775 4.120 -0.003 0.000 0.298 222 V C 0.346 176.561 176.094 0.202 0.000 1.028 222 V CA -0.753 61.648 62.300 0.168 0.000 0.860 222 V CB 2.401 34.271 31.823 0.078 0.000 0.991 222 V HN -0.098 nan 8.190 nan 0.000 0.427 223 V N 3.545 123.600 119.914 0.235 0.000 2.914 223 V HA 0.530 4.648 4.120 -0.003 0.000 0.314 223 V C -0.692 175.485 176.094 0.139 0.000 1.084 223 V CA -0.532 61.875 62.300 0.178 0.000 0.963 223 V CB 2.316 34.256 31.823 0.195 0.000 1.025 223 V HN 0.998 nan 8.190 nan 0.000 0.432 224 C N 5.268 124.624 119.300 0.093 0.000 2.340 224 C HA 0.788 5.246 4.460 -0.003 0.000 0.323 224 C C -0.195 174.820 174.990 0.041 0.000 1.260 224 C CA -0.532 58.528 59.018 0.070 0.000 1.464 224 C CB 0.225 28.002 27.740 0.061 0.000 2.156 224 C HN 0.844 nan 8.230 nan 0.000 0.476 225 V N 3.401 123.328 119.914 0.021 0.000 2.716 225 V HA 0.599 4.717 4.120 -0.003 0.000 0.304 225 V C -0.286 175.777 176.094 -0.053 0.000 1.053 225 V CA -0.142 62.154 62.300 -0.008 0.000 0.984 225 V CB 1.659 33.480 31.823 -0.003 0.000 1.021 225 V HN 0.827 nan 8.190 nan 0.000 0.467 226 D N 2.471 122.842 120.400 -0.049 0.000 2.303 226 D HA 0.650 5.288 4.640 -0.003 0.000 0.236 226 D C 0.554 176.803 176.300 -0.086 0.000 1.068 226 D CA -0.016 53.945 54.000 -0.065 0.000 0.830 226 D CB 1.989 42.769 40.800 -0.032 0.000 1.109 226 D HN 0.842 nan 8.370 nan 0.000 0.496 227 A N 4.323 127.063 122.820 -0.133 0.000 2.251 227 A HA 0.020 4.338 4.320 -0.003 0.000 0.209 227 A C 1.125 178.685 177.584 -0.040 0.000 1.187 227 A CA -0.020 51.949 52.037 -0.113 0.000 0.823 227 A CB -0.244 18.633 19.000 -0.206 0.000 0.846 227 A HN 0.493 nan 8.150 nan 0.000 0.486 228 K N 0.067 120.447 120.400 -0.033 0.000 2.484 228 K HA 0.252 4.570 4.320 -0.003 0.000 0.280 228 K C 1.147 177.744 176.600 -0.005 0.000 1.013 228 K CA 0.971 57.250 56.287 -0.013 0.000 1.029 228 K CB -0.124 32.368 32.500 -0.013 0.000 0.902 228 K HN 0.705 nan 8.250 nan 0.000 0.481 229 G N 3.153 111.954 108.800 0.003 0.000 2.225 229 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.254 229 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.254 229 G C 0.140 175.048 174.900 0.014 0.000 0.988 229 G CA 0.141 45.245 45.100 0.007 0.000 0.625 229 G HN 0.534 nan 8.290 nan 0.000 0.527 230 L N 2.127 123.361 121.223 0.018 0.000 2.456 230 L HA 0.313 4.652 4.340 -0.003 0.000 0.272 230 L C -1.497 175.396 176.870 0.038 0.000 1.189 230 L CA -1.651 53.207 54.840 0.030 0.000 0.846 230 L CB 0.328 42.410 42.059 0.038 0.000 1.111 230 L HN -0.038 nan 8.230 nan 0.000 0.475 231 P HA 0.103 nan 4.420 nan 0.000 0.264 231 P C -0.785 176.549 177.300 0.057 0.000 1.193 231 P CA 0.233 63.359 63.100 0.045 0.000 0.763 231 P CB 0.411 32.138 31.700 0.046 0.000 0.810 232 L N 2.912 124.166 121.223 0.051 0.000 2.344 232 L HA 0.408 4.746 4.340 -0.003 0.000 0.272 232 L C 1.100 178.014 176.870 0.073 0.000 1.035 232 L CA -1.047 53.828 54.840 0.057 0.000 0.807 232 L CB 1.090 43.169 42.059 0.032 0.000 1.237 232 L HN 0.271 nan 8.230 nan 0.000 0.442 233 K N 0.108 120.569 120.400 0.102 0.000 2.143 233 K HA 0.025 4.343 4.320 -0.003 0.000 0.239 233 K C 1.236 177.906 176.600 0.118 0.000 1.048 233 K CA 0.307 56.671 56.287 0.129 0.000 0.867 233 K CB 0.467 33.079 32.500 0.187 0.000 1.088 233 K HN 0.747 nan 8.250 nan 0.000 0.510 234 S N 0.287 116.069 115.700 0.137 0.000 2.469 234 S HA -0.148 4.320 4.470 -0.003 0.000 0.238 234 S C 1.181 175.855 174.600 0.123 0.000 0.998 234 S CA 1.588 59.860 58.200 0.120 0.000 0.957 234 S CB -0.415 62.862 63.200 0.128 0.000 0.764 234 S HN 0.730 nan 8.310 nan 0.000 0.514 235 D N 0.746 121.239 120.400 0.154 0.000 2.363 235 D HA -0.019 4.619 4.640 -0.003 0.000 0.226 235 D C 0.693 177.028 176.300 0.059 0.000 1.020 235 D CA 0.426 54.506 54.000 0.133 0.000 0.892 235 D CB -1.121 39.798 40.800 0.198 0.000 0.900 235 D HN 0.365 nan 8.370 nan 0.000 0.531 236 N N -1.166 117.560 118.700 0.044 0.000 2.708 236 N HA -0.203 4.535 4.740 -0.003 0.000 0.251 236 N C 0.013 175.488 175.510 -0.058 0.000 1.123 236 N CA 0.995 54.047 53.050 0.002 0.000 0.739 236 N CB -1.296 37.193 38.487 0.004 0.000 1.113 236 N HN 0.472 nan 8.380 nan 0.000 0.561 237 L N -2.995 118.155 121.223 -0.121 0.000 2.815 237 L HA 0.264 4.602 4.340 -0.003 0.000 0.241 237 L C 0.022 176.568 176.870 -0.539 0.000 1.047 237 L CA -0.205 54.425 54.840 -0.349 0.000 0.939 237 L CB 0.224 41.993 42.059 -0.484 0.000 1.490 237 L HN 0.118 nan 8.230 nan 0.000 0.510 238 H N 0.076 119.140 119.070 -0.011 0.000 2.529 238 H HA 0.476 5.030 4.556 -0.003 0.000 0.348 238 H C -0.501 174.836 175.328 0.015 0.000 1.152 238 H CA -0.737 55.295 56.048 -0.028 0.000 1.202 238 H CB 1.478 31.213 29.762 -0.045 0.000 1.562 238 H HN -0.112 nan 8.280 nan 0.000 0.515 239 L N 2.350 123.650 121.223 0.128 0.000 2.456 239 L HA 0.092 4.430 4.340 -0.003 0.000 0.272 239 L C 0.957 177.903 176.870 0.126 0.000 1.189 239 L CA -0.300 54.611 54.840 0.119 0.000 0.846 239 L CB 0.388 42.528 42.059 0.136 0.000 1.111 239 L HN 0.789 nan 8.230 nan 0.000 0.475 240 T N -1.479 113.144 114.554 0.114 0.000 2.766 240 T HA 0.045 4.393 4.350 -0.003 0.000 0.295 240 T C 1.178 175.951 174.700 0.120 0.000 1.024 240 T CA -0.453 61.719 62.100 0.120 0.000 1.018 240 T CB 1.043 69.970 68.868 0.099 0.000 1.002 240 T HN 0.627 nan 8.240 nan 0.000 0.532 241 T N 0.765 115.403 114.554 0.140 0.000 2.746 241 T HA -0.092 4.256 4.350 -0.003 0.000 0.267 241 T C 1.944 176.712 174.700 0.113 0.000 1.039 241 T CA 1.308 63.497 62.100 0.148 0.000 1.142 241 T CB -0.331 68.655 68.868 0.197 0.000 0.866 241 T HN 0.642 nan 8.240 nan 0.000 0.444 242 E N 1.234 121.491 120.200 0.095 0.000 2.110 242 E HA -0.036 4.312 4.350 -0.003 0.000 0.193 242 E C 2.515 179.157 176.600 0.070 0.000 0.988 242 E CA 1.028 57.472 56.400 0.074 0.000 0.804 242 E CB -0.501 29.234 29.700 0.058 0.000 0.745 242 E HN 0.522 nan 8.360 nan 0.000 0.458 243 A N 1.511 124.377 122.820 0.076 0.000 1.902 243 A HA -0.209 4.109 4.320 -0.003 0.000 0.217 243 A C 2.135 179.768 177.584 0.081 0.000 1.181 243 A CA 1.265 53.346 52.037 0.074 0.000 0.623 243 A CB -0.311 18.738 19.000 0.082 0.000 0.818 243 A HN 0.110 nan 8.150 nan 0.000 0.443 244 Q N -0.372 119.484 119.800 0.093 0.000 2.119 244 Q HA -0.078 4.261 4.340 -0.003 0.000 0.201 244 Q C 2.332 178.384 176.000 0.087 0.000 0.972 244 Q CA 1.408 57.269 55.803 0.097 0.000 0.847 244 Q CB -0.600 28.194 28.738 0.093 0.000 0.903 244 Q HN 0.507 nan 8.270 nan 0.000 0.433 245 V N 1.446 121.409 119.914 0.082 0.000 2.295 245 V HA -0.293 3.825 4.120 -0.003 0.000 0.246 245 V C 2.392 178.523 176.094 0.062 0.000 1.049 245 V CA 1.862 64.206 62.300 0.072 0.000 1.024 245 V CB -0.570 31.292 31.823 0.066 0.000 0.648 245 V HN 0.393 nan 8.190 nan 0.000 0.447 246 Q N -0.849 118.985 119.800 0.056 0.000 2.061 246 Q HA -0.257 4.081 4.340 -0.003 0.000 0.204 246 Q C 2.285 178.312 176.000 0.046 0.000 0.984 246 Q CA 1.968 57.798 55.803 0.044 0.000 0.846 246 Q CB -0.351 28.409 28.738 0.038 0.000 0.902 246 Q HN 0.531 nan 8.270 nan 0.000 0.421 247 L N 0.360 121.614 121.223 0.052 0.000 2.027 247 L HA -0.041 4.297 4.340 -0.003 0.000 0.206 247 L C 2.112 179.026 176.870 0.073 0.000 1.074 247 L CA 2.265 57.130 54.840 0.041 0.000 0.745 247 L CB -1.028 41.057 42.059 0.042 0.000 0.898 247 L HN 0.167 nan 8.230 nan 0.000 0.433 248 G N -0.312 108.547 108.800 0.098 0.000 2.440 248 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.218 248 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.218 248 G C 1.613 176.607 174.900 0.157 0.000 1.154 248 G CA 1.190 46.384 45.100 0.156 0.000 0.767 248 G HN 0.443 nan 8.290 nan 0.000 0.552 249 L N 0.504 121.778 121.223 0.085 0.000 2.046 249 L HA -0.078 4.261 4.340 -0.003 0.000 0.208 249 L C 3.098 180.006 176.870 0.064 0.000 1.077 249 L CA 1.314 56.182 54.840 0.047 0.000 0.747 249 L CB -0.392 41.684 42.059 0.028 0.000 0.896 249 L HN 0.350 nan 8.230 nan 0.000 0.432 250 S N -0.068 115.674 115.700 0.071 0.000 2.383 250 S HA -0.098 4.370 4.470 -0.003 0.000 0.227 250 S C 1.996 176.666 174.600 0.116 0.000 1.026 250 S CA 0.950 59.189 58.200 0.066 0.000 0.981 250 S CB -0.140 63.082 63.200 0.037 0.000 0.818 250 S HN 0.283 nan 8.310 nan 0.000 0.472 251 L N 1.034 122.361 121.223 0.172 0.000 2.046 251 L HA -0.054 4.284 4.340 -0.003 0.000 0.208 251 L C 2.966 180.114 176.870 0.463 0.000 1.077 251 L CA 1.246 56.256 54.840 0.285 0.000 0.747 251 L CB -0.727 41.476 42.059 0.240 0.000 0.896 251 L HN 0.395 nan 8.230 nan 0.000 0.432 252 A N -0.730 122.301 122.820 0.353 0.000 1.877 252 A HA -0.267 4.052 4.320 -0.003 0.000 0.216 252 A C 2.294 179.938 177.584 0.101 0.000 1.186 252 A CA 1.667 53.699 52.037 -0.009 0.000 0.620 252 A CB -0.618 18.196 19.000 -0.309 0.000 0.822 252 A HN 0.417 nan 8.150 nan 0.000 0.443 253 Q N -0.058 119.788 119.800 0.077 0.000 2.061 253 Q HA -0.204 4.134 4.340 -0.003 0.000 0.204 253 Q C 2.255 178.296 176.000 0.069 0.000 0.984 253 Q CA 2.162 57.994 55.803 0.048 0.000 0.846 253 Q CB -0.528 28.228 28.738 0.030 0.000 0.902 253 Q HN 0.573 nan 8.270 nan 0.000 0.421 254 A N -0.147 122.750 122.820 0.128 0.000 1.902 254 A HA -0.208 4.110 4.320 -0.003 0.000 0.217 254 A C 1.996 179.683 177.584 0.171 0.000 1.181 254 A CA 1.479 53.589 52.037 0.121 0.000 0.623 254 A CB -1.058 18.043 19.000 0.168 0.000 0.818 254 A HN 0.583 nan 8.150 nan 0.000 0.443 255 Y N 0.525 120.977 120.300 0.253 0.000 2.145 255 Y HA -0.155 4.394 4.550 -0.003 0.000 0.286 255 Y C 1.918 177.958 175.900 0.234 0.000 1.145 255 Y CA 1.910 60.248 58.100 0.396 0.000 1.148 255 Y CB -0.379 38.385 38.460 0.506 0.000 0.981 255 Y HN 0.204 nan 8.280 nan 0.000 0.507 256 L N -0.989 120.198 121.223 -0.059 0.000 2.056 256 L HA -0.185 4.153 4.340 -0.003 0.000 0.207 256 L C 2.804 179.558 176.870 -0.194 0.000 1.078 256 L CA 1.652 56.384 54.840 -0.180 0.000 0.749 256 L CB -0.769 41.264 42.059 -0.043 0.000 0.901 256 L HN 0.223 nan 8.230 nan 0.000 0.433 257 S N -0.561 115.050 115.700 -0.149 0.000 2.414 257 S HA -0.067 4.401 4.470 -0.003 0.000 0.227 257 S C 1.731 176.173 174.600 -0.263 0.000 1.022 257 S CA 0.975 59.079 58.200 -0.160 0.000 0.958 257 S CB -0.069 63.063 63.200 -0.113 0.000 0.797 257 S HN 0.430 nan 8.310 nan 0.000 0.493 258 N N -0.615 117.823 118.700 -0.436 0.000 2.415 258 N HA 0.147 4.885 4.740 -0.003 0.000 0.174 258 N C -0.042 174.919 175.510 -0.914 0.000 1.048 258 N CA 0.685 53.266 53.050 -0.783 0.000 0.895 258 N CB 0.185 37.906 38.487 -1.277 0.000 1.036 258 N HN 0.415 nan 8.380 nan 0.000 0.449 259 F N -0.308 119.526 119.950 -0.194 0.000 2.781 259 F HA 0.359 4.886 4.527 -0.001 0.000 0.322 259 F C 0.490 176.137 175.800 -0.255 0.000 1.108 259 F CA -0.674 57.206 58.000 -0.200 0.000 1.179 259 F CB 0.054 38.970 39.000 -0.141 0.000 1.072 259 F HN -0.149 nan 8.300 nan 0.000 0.545 260 C N 0.000 119.198 119.300 -0.170 0.000 2.653 260 C HA 0.000 4.458 4.460 -0.003 0.000 0.325 260 C CA 0.000 58.946 59.018 -0.121 0.000 1.963 260 C CB 0.000 27.632 27.740 -0.181 0.000 2.134 260 C HN 0.000 nan 8.230 nan 0.000 0.568