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 3jyg_1_E DATA FIRST_RESID 0 DATA SEQUENCE SLIYQIAKEF DFCYGHRVWS QELNPDFSLD PCLSCRHLHG HQGKVIVHLE DATA SEQUENCE SRELQRGXVT DFAHLNWFKR FIDEVLDHRF IIDIDDPLFP TLLPHFADKS DATA SEQUENCE ALVWXEEGYA RVDFERIKGE SSPILELYES FVVVRFVPTS ESIASWLLEL DATA SEQUENCE LRSRIQPLGV KVSSVEFLET PKSRARVYNE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.547 174.600 -0.089 0.000 1.055 0 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 0 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 1 L N 3.846 124.985 121.223 -0.140 0.000 2.334 1 L HA 0.690 5.030 4.340 -0.001 0.000 0.273 1 L C -0.687 175.898 176.870 -0.475 0.000 1.013 1 L CA -0.847 53.800 54.840 -0.321 0.000 0.816 1 L CB 1.584 43.403 42.059 -0.402 0.000 1.278 1 L HN 0.550 nan 8.230 nan 0.000 0.431 2 I N 1.728 121.997 120.570 -0.502 0.000 2.465 2 I HA 0.350 4.520 4.170 -0.001 0.000 0.291 2 I C -1.208 174.624 176.117 -0.475 0.000 1.014 2 I CA -0.615 60.451 61.300 -0.390 0.000 1.093 2 I CB 1.764 39.673 38.000 -0.152 0.000 1.267 2 I HN 0.390 nan 8.210 nan 0.000 0.431 3 Y N 4.433 124.746 120.300 0.021 0.000 2.352 3 Y HA 0.569 5.118 4.550 -0.001 0.000 0.339 3 Y C -0.052 175.866 175.900 0.030 0.000 0.992 3 Y CA -0.674 57.439 58.100 0.021 0.000 1.100 3 Y CB 1.401 39.865 38.460 0.007 0.000 1.192 3 Y HN 0.443 nan 8.280 nan 0.000 0.458 4 Q N 3.695 123.605 119.800 0.184 0.000 2.423 4 Q HA 0.746 5.085 4.340 -0.001 0.000 0.278 4 Q C -1.158 174.921 176.000 0.132 0.000 1.097 4 Q CA -1.148 54.744 55.803 0.148 0.000 0.809 4 Q CB 3.519 32.350 28.738 0.154 0.000 1.391 4 Q HN 0.774 nan 8.270 nan 0.000 0.428 5 I N -2.197 118.437 120.570 0.107 0.000 2.892 5 I HA 0.995 5.164 4.170 -0.001 0.000 0.306 5 I C -1.265 174.932 176.117 0.134 0.000 1.078 5 I CA -1.089 60.287 61.300 0.126 0.000 1.032 5 I CB 2.311 40.286 38.000 -0.042 0.000 1.229 5 I HN 0.582 nan 8.210 nan 0.000 0.435 6 A N 3.316 126.225 122.820 0.149 0.000 2.449 6 A HA 0.820 5.140 4.320 -0.001 0.000 0.302 6 A C -1.118 176.455 177.584 -0.018 0.000 1.048 6 A CA -0.709 51.263 52.037 -0.109 0.000 0.708 6 A CB 1.857 20.616 19.000 -0.403 0.000 1.274 6 A HN 0.833 nan 8.150 nan 0.000 0.410 7 K N 1.567 121.918 120.400 -0.081 0.000 2.468 7 K HA 0.476 4.796 4.320 -0.001 0.000 0.252 7 K C -1.015 175.360 176.600 -0.375 0.000 0.932 7 K CA -0.330 55.822 56.287 -0.225 0.000 0.794 7 K CB 1.638 34.064 32.500 -0.123 0.000 1.241 7 K HN 0.780 nan 8.250 nan 0.000 0.428 8 E N 2.988 122.881 120.200 -0.511 0.000 2.266 8 E HA 0.310 4.659 4.350 -0.001 0.000 0.277 8 E C -1.069 175.078 176.600 -0.756 0.000 1.018 8 E CA -0.520 55.635 56.400 -0.409 0.000 0.840 8 E CB 0.999 30.556 29.700 -0.238 0.000 1.082 8 E HN 0.283 nan 8.360 nan 0.000 0.395 9 F N 1.293 121.304 119.950 0.102 0.000 2.539 9 F HA 0.280 4.807 4.527 -0.000 0.000 0.318 9 F C -0.115 175.789 175.800 0.174 0.000 1.135 9 F CA -1.048 57.027 58.000 0.126 0.000 0.915 9 F CB 1.692 40.799 39.000 0.177 0.000 1.176 9 F HN 0.203 nan 8.300 nan 0.000 0.440 10 D N 3.369 123.931 120.400 0.271 0.000 2.198 10 D HA 0.630 5.270 4.640 -0.001 0.000 0.247 10 D C -0.750 175.773 176.300 0.371 0.000 1.010 10 D CA 0.048 54.185 54.000 0.230 0.000 0.880 10 D CB 2.332 43.190 40.800 0.097 0.000 1.209 10 D HN 0.347 nan 8.370 nan 0.000 0.451 11 F N -0.868 119.150 119.950 0.113 0.000 2.741 11 F HA 0.525 5.052 4.527 -0.002 0.000 0.311 11 F C -1.171 174.731 175.800 0.170 0.000 1.149 11 F CA -1.597 56.473 58.000 0.117 0.000 0.930 11 F CB 0.446 39.489 39.000 0.072 0.000 1.312 11 F HN 0.430 nan 8.300 nan 0.000 0.450 12 C N 1.820 121.207 119.300 0.146 0.000 2.529 12 C HA 1.016 5.475 4.460 -0.001 0.000 0.329 12 C C -1.086 173.996 174.990 0.152 0.000 1.194 12 C CA -0.846 58.159 59.018 -0.022 0.000 1.779 12 C CB 0.605 28.230 27.740 -0.192 0.000 2.322 12 C HN 1.398 nan 8.230 nan 0.000 0.500 13 Y N -0.109 120.108 120.300 -0.138 0.000 2.677 13 Y HA 0.775 5.324 4.550 -0.001 0.000 0.334 13 Y C -0.365 175.452 175.900 -0.139 0.000 1.196 13 Y CA -0.676 57.390 58.100 -0.056 0.000 1.059 13 Y CB 0.654 39.175 38.460 0.102 0.000 1.315 13 Y HN 1.158 nan 8.280 nan 0.000 0.455 14 G N 0.301 109.022 108.800 -0.132 0.000 2.400 14 G HA2 0.640 4.600 3.960 -0.001 0.000 0.333 14 G HA3 0.640 4.600 3.960 -0.001 0.000 0.333 14 G C -1.508 172.972 174.900 -0.701 0.000 1.143 14 G CA -0.427 44.478 45.100 -0.325 0.000 0.914 14 G HN 1.326 nan 8.290 nan 0.000 0.480 15 H N -1.010 117.537 119.070 -0.873 0.000 2.902 15 H HA 0.781 5.336 4.556 -0.001 0.000 0.297 15 H C -0.822 174.279 175.328 -0.379 0.000 1.406 15 H CA -1.330 54.224 56.048 -0.824 0.000 1.134 15 H CB 1.447 31.101 29.762 -0.181 0.000 1.833 15 H HN 0.727 nan 8.280 nan 0.000 0.527 16 R N 0.649 121.014 120.500 -0.224 0.000 2.774 16 R HA 0.593 4.933 4.340 -0.001 0.000 0.272 16 R C -2.025 174.140 176.300 -0.225 0.000 1.000 16 R CA -1.080 54.908 56.100 -0.186 0.000 0.906 16 R CB 2.193 32.630 30.300 0.228 0.000 1.227 16 R HN 0.326 nan 8.270 nan 0.000 0.468 17 V N 4.199 124.029 119.914 -0.140 0.000 2.259 17 V HA 0.127 4.247 4.120 -0.001 0.000 0.267 17 V C 0.987 177.078 176.094 -0.005 0.000 1.051 17 V CA -0.701 61.547 62.300 -0.088 0.000 0.830 17 V CB 0.359 32.140 31.823 -0.070 0.000 1.080 17 V HN 0.894 nan 8.190 nan 0.000 0.467 18 W N 3.555 124.879 121.300 0.039 0.000 2.465 18 W HA -0.094 4.565 4.660 -0.001 0.000 0.268 18 W C 1.228 177.775 176.519 0.047 0.000 1.242 18 W CA 1.053 58.432 57.345 0.056 0.000 1.248 18 W CB -0.707 28.796 29.460 0.072 0.000 1.118 18 W HN 0.691 nan 8.180 nan 0.000 0.587 19 S N 0.030 115.314 115.700 -0.692 0.000 2.557 19 S HA 0.023 4.492 4.470 -0.001 0.000 0.223 19 S C 0.791 175.209 174.600 -0.303 0.000 0.969 19 S CA -0.392 57.386 58.200 -0.704 0.000 0.927 19 S CB -0.430 61.983 63.200 -1.313 0.000 0.806 19 S HN 0.369 nan 8.310 nan 0.000 0.489 20 Q N 1.535 121.225 119.800 -0.183 0.000 2.286 20 Q HA 0.064 4.403 4.340 -0.001 0.000 0.290 20 Q C -0.688 175.274 176.000 -0.063 0.000 1.049 20 Q CA 0.773 56.514 55.803 -0.102 0.000 0.923 20 Q CB 0.343 29.045 28.738 -0.060 0.000 1.183 20 Q HN 0.539 nan 8.270 nan 0.000 0.383 21 E N 3.612 123.780 120.200 -0.053 0.000 2.312 21 E HA 0.576 4.925 4.350 -0.001 0.000 0.267 21 E C -1.138 175.451 176.600 -0.018 0.000 0.894 21 E CA -0.838 55.547 56.400 -0.027 0.000 0.773 21 E CB 1.719 31.404 29.700 -0.024 0.000 1.241 21 E HN 0.530 nan 8.360 nan 0.000 0.432 22 L N 1.599 122.822 121.223 -0.001 0.000 2.401 22 L HA 0.399 4.738 4.340 -0.001 0.000 0.266 22 L C -0.521 176.369 176.870 0.033 0.000 0.991 22 L CA -1.080 53.768 54.840 0.013 0.000 0.818 22 L CB 1.918 43.990 42.059 0.021 0.000 1.321 22 L HN 0.396 nan 8.230 nan 0.000 0.413 23 N N 3.109 121.841 118.700 0.053 0.000 2.406 23 N HA 0.225 4.965 4.740 -0.001 0.000 0.251 23 N C -2.034 173.569 175.510 0.156 0.000 1.069 23 N CA -1.770 51.345 53.050 0.109 0.000 0.947 23 N CB 1.718 40.285 38.487 0.133 0.000 1.111 23 N HN 0.270 nan 8.380 nan 0.000 0.497 24 P HA -0.001 nan 4.420 nan 0.000 0.226 24 P C 0.290 177.628 177.300 0.064 0.000 1.153 24 P CA 0.708 63.855 63.100 0.078 0.000 0.777 24 P CB 0.441 32.168 31.700 0.045 0.000 0.794 25 D N -1.305 119.144 120.400 0.081 0.000 2.218 25 D HA -0.108 4.532 4.640 -0.001 0.000 0.204 25 D C 1.306 177.458 176.300 -0.247 0.000 0.976 25 D CA 1.190 55.142 54.000 -0.079 0.000 0.853 25 D CB -0.447 40.294 40.800 -0.098 0.000 0.939 25 D HN 0.261 nan 8.370 nan 0.000 0.481 26 F N 0.405 120.357 119.950 0.003 0.000 2.453 26 F HA 0.033 4.559 4.527 -0.001 0.000 0.284 26 F C 2.525 178.327 175.800 0.003 0.000 1.065 26 F CA 0.411 58.412 58.000 0.003 0.000 1.411 26 F CB -0.546 38.456 39.000 0.003 0.000 1.131 26 F HN -0.136 nan 8.300 nan 0.000 0.582 27 S N -0.164 115.648 115.700 0.187 0.000 2.481 27 S HA -0.037 4.433 4.470 -0.001 0.000 0.231 27 S C 1.429 176.063 174.600 0.056 0.000 0.996 27 S CA 0.700 58.960 58.200 0.100 0.000 0.942 27 S CB -0.070 63.175 63.200 0.075 0.000 0.768 27 S HN 0.186 nan 8.310 nan 0.000 0.520 28 L N -0.062 121.186 121.223 0.041 0.000 3.153 28 L HA -0.190 4.149 4.340 -0.001 0.000 0.369 28 L C 0.223 177.104 176.870 0.018 0.000 3.110 28 L CA 2.141 56.990 54.840 0.014 0.000 2.423 28 L CB -2.192 39.871 42.059 0.006 0.000 2.474 28 L HN 0.555 nan 8.230 nan 0.000 0.797 29 D N 1.621 122.034 120.400 0.022 0.000 2.249 29 D HA 0.375 5.014 4.640 -0.001 0.000 0.246 29 D C -1.451 174.862 176.300 0.021 0.000 1.114 29 D CA -1.684 52.327 54.000 0.018 0.000 0.854 29 D CB 1.791 42.600 40.800 0.015 0.000 1.132 29 D HN 0.180 nan 8.370 nan 0.000 0.461 30 P HA 0.025 nan 4.420 nan 0.000 0.241 30 P C 0.811 178.118 177.300 0.011 0.000 1.191 30 P CA -0.268 62.844 63.100 0.019 0.000 0.771 30 P CB -0.151 31.562 31.700 0.022 0.000 0.929 31 C N 1.745 121.050 119.300 0.008 0.000 2.633 31 C HA 0.085 4.544 4.460 -0.001 0.000 0.415 31 C C 1.198 176.164 174.990 -0.040 0.000 1.393 31 C CA -0.405 58.612 59.018 -0.003 0.000 1.700 31 C CB -1.717 26.030 27.740 0.012 0.000 2.541 31 C HN 0.140 nan 8.230 nan 0.000 0.603 32 L N 7.344 128.527 121.223 -0.067 0.000 2.583 32 L HA 0.133 4.473 4.340 -0.001 0.000 0.239 32 L C 1.897 178.605 176.870 -0.271 0.000 1.347 32 L CA 0.031 54.804 54.840 -0.110 0.000 1.246 32 L CB -0.330 41.693 42.059 -0.061 0.000 1.496 32 L HN 0.986 nan 8.230 nan 0.000 0.413 33 S N -2.041 113.487 115.700 -0.287 0.000 2.442 33 S HA -0.209 4.260 4.470 -0.001 0.000 0.236 33 S C 1.768 176.108 174.600 -0.435 0.000 1.007 33 S CA 0.669 58.577 58.200 -0.487 0.000 0.965 33 S CB -0.430 62.656 63.200 -0.191 0.000 0.773 33 S HN 0.674 nan 8.310 nan 0.000 0.504 34 C N 1.853 121.016 119.300 -0.229 0.000 2.472 34 C HA 0.268 4.728 4.460 -0.001 0.000 0.278 34 C C 2.657 177.670 174.990 0.037 0.000 1.447 34 C CA -0.009 58.960 59.018 -0.081 0.000 1.773 34 C CB -1.447 26.315 27.740 0.036 0.000 1.793 34 C HN 0.576 nan 8.230 nan 0.000 0.544 35 R N -0.796 119.666 120.500 -0.063 0.000 2.276 35 R HA 0.048 4.387 4.340 -0.001 0.000 0.203 35 R C 0.264 176.680 176.300 0.192 0.000 1.017 35 R CA 0.250 56.388 56.100 0.063 0.000 1.010 35 R CB -0.220 30.109 30.300 0.048 0.000 0.900 35 R HN 0.719 nan 8.270 nan 0.000 0.469 36 H N 0.463 119.625 119.070 0.152 0.000 2.707 36 H HA 0.116 4.671 4.556 -0.001 0.000 0.359 36 H C 0.120 175.644 175.328 0.327 0.000 1.113 36 H CA -0.777 55.377 56.048 0.176 0.000 1.422 36 H CB 0.873 30.691 29.762 0.092 0.000 1.443 36 H HN -0.079 nan 8.280 nan 0.000 0.591 37 L N 4.886 126.353 121.223 0.406 0.000 2.513 37 L HA 0.059 4.399 4.340 -0.001 0.000 0.272 37 L C 0.718 177.835 176.870 0.411 0.000 1.187 37 L CA 0.303 55.386 54.840 0.405 0.000 0.895 37 L CB -0.252 41.985 42.059 0.296 0.000 1.147 37 L HN 0.766 nan 8.230 nan 0.000 0.483 38 H N 1.891 121.084 119.070 0.206 0.000 3.234 38 H HA 0.792 5.347 4.556 -0.001 0.000 0.280 38 H C -0.595 174.699 175.328 -0.056 0.000 1.601 38 H CA -0.389 55.689 56.048 0.051 0.000 1.198 38 H CB 1.497 31.253 29.762 -0.009 0.000 1.840 38 H HN 0.533 nan 8.280 nan 0.000 0.681 39 G N -1.056 107.538 108.800 -0.344 0.000 2.606 39 G HA2 0.507 4.467 3.960 -0.001 0.000 0.300 39 G HA3 0.507 4.467 3.960 -0.001 0.000 0.300 39 G C -1.956 172.425 174.900 -0.866 0.000 1.360 39 G CA -0.584 44.138 45.100 -0.629 0.000 0.783 39 G HN 0.792 nan 8.290 nan 0.000 0.484 40 H N -1.019 117.634 119.070 -0.695 0.000 3.042 40 H HA 0.433 4.988 4.556 -0.001 0.000 0.346 40 H C -1.222 173.810 175.328 -0.493 0.000 1.294 40 H CA -0.589 55.111 56.048 -0.579 0.000 1.141 40 H CB 2.250 31.578 29.762 -0.723 0.000 1.872 40 H HN 0.518 nan 8.280 nan 0.000 0.541 41 Q N 0.973 120.687 119.800 -0.142 0.000 2.331 41 Q HA 0.468 4.808 4.340 -0.001 0.000 0.257 41 Q C -0.372 175.506 176.000 -0.203 0.000 0.957 41 Q CA -0.488 55.223 55.803 -0.153 0.000 0.923 41 Q CB 0.939 29.613 28.738 -0.106 0.000 1.212 41 Q HN 0.809 nan 8.270 nan 0.000 0.443 42 G N 3.339 111.963 108.800 -0.294 0.000 2.371 42 G HA2 0.495 4.455 3.960 -0.001 0.000 0.326 42 G HA3 0.495 4.455 3.960 -0.001 0.000 0.326 42 G C -1.314 173.375 174.900 -0.353 0.000 1.127 42 G CA -0.675 44.123 45.100 -0.504 0.000 0.885 42 G HN 0.567 nan 8.290 nan 0.000 0.477 43 K N 1.786 121.966 120.400 -0.367 0.000 2.463 43 K HA 0.512 4.832 4.320 -0.001 0.000 0.255 43 K C -0.973 175.688 176.600 0.102 0.000 0.942 43 K CA -0.581 55.669 56.287 -0.061 0.000 0.814 43 K CB 1.980 34.424 32.500 -0.093 0.000 1.122 43 K HN 0.269 nan 8.250 nan 0.000 0.425 44 V N 6.013 126.170 119.914 0.406 0.000 2.439 44 V HA 0.395 4.515 4.120 -0.001 0.000 0.282 44 V C 0.084 176.408 176.094 0.384 0.000 1.039 44 V CA -0.641 61.972 62.300 0.520 0.000 0.913 44 V CB 1.090 33.321 31.823 0.679 0.000 0.983 44 V HN 0.663 nan 8.190 nan 0.000 0.460 45 I N 5.003 125.727 120.570 0.257 0.000 2.382 45 I HA 0.394 4.563 4.170 -0.001 0.000 0.286 45 I C -0.539 175.634 176.117 0.092 0.000 1.002 45 I CA -0.685 60.688 61.300 0.121 0.000 1.135 45 I CB 1.859 39.892 38.000 0.054 0.000 1.288 45 I HN 0.285 nan 8.210 nan 0.000 0.448 46 V N 5.969 125.915 119.914 0.054 0.000 2.370 46 V HA 0.281 4.400 4.120 -0.001 0.000 0.279 46 V C 0.016 176.030 176.094 -0.134 0.000 1.029 46 V CA -0.531 61.764 62.300 -0.009 0.000 0.870 46 V CB 0.800 32.585 31.823 -0.063 0.000 0.984 46 V HN 0.579 nan 8.190 nan 0.000 0.451 47 H N 5.910 124.986 119.070 0.010 0.000 2.519 47 H HA 0.550 5.106 4.556 -0.000 0.000 0.316 47 H C -0.722 174.619 175.328 0.021 0.000 1.065 47 H CA -0.449 55.615 56.048 0.028 0.000 1.264 47 H CB 1.818 31.585 29.762 0.009 0.000 1.413 47 H HN 0.427 nan 8.280 nan 0.000 0.465 48 L N 2.351 123.650 121.223 0.126 0.000 2.334 48 L HA 0.428 4.768 4.340 -0.001 0.000 0.273 48 L C 0.141 177.068 176.870 0.096 0.000 1.013 48 L CA -0.588 54.304 54.840 0.087 0.000 0.816 48 L CB 2.332 44.427 42.059 0.061 0.000 1.278 48 L HN 0.596 nan 8.230 nan 0.000 0.431 49 E N 1.585 121.835 120.200 0.084 0.000 2.317 49 E HA 0.663 5.012 4.350 -0.001 0.000 0.270 49 E C -1.526 175.126 176.600 0.087 0.000 0.885 49 E CA -0.496 55.960 56.400 0.094 0.000 0.760 49 E CB 2.311 32.063 29.700 0.087 0.000 1.227 49 E HN 0.651 nan 8.360 nan 0.000 0.434 50 S N 2.869 118.643 115.700 0.123 0.000 2.588 50 S HA 0.503 4.973 4.470 -0.001 0.000 0.275 50 S C 0.196 174.917 174.600 0.202 0.000 1.130 50 S CA -0.974 57.299 58.200 0.122 0.000 0.855 50 S CB 1.785 65.036 63.200 0.086 0.000 1.116 50 S HN 0.527 nan 8.310 nan 0.000 0.472 51 R N 0.823 121.419 120.500 0.159 0.000 2.276 51 R HA 0.274 4.614 4.340 -0.001 0.000 0.196 51 R C 0.128 176.603 176.300 0.291 0.000 0.961 51 R CA 0.529 56.738 56.100 0.181 0.000 1.024 51 R CB -0.666 29.688 30.300 0.090 0.000 0.940 51 R HN 0.931 nan 8.270 nan 0.000 0.480 52 E N -0.284 120.035 120.200 0.198 0.000 2.408 52 E HA 0.444 4.793 4.350 -0.001 0.000 0.275 52 E C -0.938 175.553 176.600 -0.182 0.000 0.935 52 E CA -0.799 55.634 56.400 0.055 0.000 0.775 52 E CB 1.443 31.157 29.700 0.023 0.000 1.277 52 E HN -0.180 nan 8.360 nan 0.000 0.455 53 L N 1.223 122.195 121.223 -0.419 0.000 2.375 53 L HA 0.366 4.705 4.340 -0.001 0.000 0.271 53 L C -0.058 176.702 176.870 -0.182 0.000 1.107 53 L CA -0.582 54.039 54.840 -0.365 0.000 0.806 53 L CB 1.045 42.816 42.059 -0.480 0.000 1.146 53 L HN 0.522 nan 8.230 nan 0.000 0.447 54 Q N 2.492 122.214 119.800 -0.130 0.000 2.310 54 Q HA 0.382 4.721 4.340 -0.001 0.000 0.270 54 Q C -0.678 175.279 176.000 -0.072 0.000 1.025 54 Q CA -0.763 54.992 55.803 -0.079 0.000 0.772 54 Q CB 1.860 30.570 28.738 -0.048 0.000 1.253 54 Q HN 0.433 nan 8.270 nan 0.000 0.450 55 R N 1.391 121.855 120.500 -0.060 0.000 3.516 55 R HA -0.235 4.104 4.340 -0.001 0.000 0.271 55 R C 0.394 176.653 176.300 -0.069 0.000 1.098 55 R CA 0.497 56.566 56.100 -0.051 0.000 0.732 55 R CB -2.175 28.104 30.300 -0.035 0.000 1.152 55 R HN 1.109 nan 8.270 nan 0.000 0.455 59 T N -0.239 114.260 114.554 -0.092 0.000 2.775 59 T HA 0.279 4.628 4.350 -0.001 0.000 0.320 59 T C -2.391 172.232 174.700 -0.129 0.000 1.597 59 T CA -0.247 61.852 62.100 -0.000 0.000 1.022 59 T CB 1.864 70.811 68.868 0.131 0.000 1.485 59 T HN 0.378 nan 8.240 nan 0.000 0.494 60 D N 1.795 122.111 120.400 -0.141 0.000 2.425 60 D HA 0.098 4.738 4.640 -0.001 0.000 0.247 60 D C 1.105 177.279 176.300 -0.211 0.000 1.147 60 D CA 0.040 53.848 54.000 -0.319 0.000 0.879 60 D CB 0.442 40.931 40.800 -0.518 0.000 1.179 60 D HN 0.422 nan 8.370 nan 0.000 0.456 61 F N 2.684 122.605 119.950 -0.047 0.000 2.176 61 F HA -0.277 4.249 4.527 -0.001 0.000 0.301 61 F C 2.511 178.325 175.800 0.024 0.000 1.071 61 F CA 1.409 59.408 58.000 -0.002 0.000 1.289 61 F CB -0.811 38.176 39.000 -0.022 0.000 1.028 61 F HN 0.526 nan 8.300 nan 0.000 0.494 62 A N -1.404 121.489 122.820 0.120 0.000 2.121 62 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 62 A C 1.610 179.301 177.584 0.178 0.000 1.154 62 A CA 1.019 53.117 52.037 0.102 0.000 0.679 62 A CB -1.258 17.757 19.000 0.025 0.000 0.795 62 A HN 0.579 nan 8.150 nan 0.000 0.458 63 H N -1.094 118.089 119.070 0.189 0.000 2.563 63 H HA 0.169 4.725 4.556 -0.000 0.000 0.272 63 H C 0.979 176.520 175.328 0.355 0.000 1.005 63 H CA 0.212 56.401 56.048 0.236 0.000 1.171 63 H CB -0.001 29.858 29.762 0.161 0.000 1.351 63 H HN 0.380 nan 8.280 nan 0.000 0.602 64 L N 0.097 121.527 121.223 0.346 0.000 2.667 64 L HA 0.037 4.377 4.340 -0.001 0.000 0.232 64 L C 1.233 178.082 176.870 -0.035 0.000 1.138 64 L CA -0.220 54.677 54.840 0.094 0.000 0.921 64 L CB 0.187 42.381 42.059 0.225 0.000 1.180 64 L HN 0.231 nan 8.230 nan 0.000 0.487 65 N N 0.881 119.681 118.700 0.167 0.000 2.205 65 N HA -0.216 4.523 4.740 -0.001 0.000 0.186 65 N C 1.676 177.229 175.510 0.072 0.000 1.015 65 N CA 1.387 54.522 53.050 0.143 0.000 0.862 65 N CB -0.126 38.471 38.487 0.183 0.000 0.986 65 N HN 0.583 nan 8.380 nan 0.000 0.429 66 W N -0.137 121.239 121.300 0.128 0.000 2.388 66 W HA -0.056 4.603 4.660 -0.001 0.000 0.294 66 W C 1.661 178.229 176.519 0.083 0.000 1.212 66 W CA 0.019 57.418 57.345 0.090 0.000 1.271 66 W CB -1.396 28.106 29.460 0.070 0.000 1.126 66 W HN -0.051 nan 8.180 nan 0.000 0.535 67 F N 2.737 121.760 119.950 -1.545 0.000 2.163 67 F HA -0.042 4.484 4.527 -0.001 0.000 0.297 67 F C 2.768 178.122 175.800 -0.743 0.000 1.094 67 F CA 2.561 59.691 58.000 -1.450 0.000 1.290 67 F CB -0.563 37.328 39.000 -1.848 0.000 1.017 67 F HN -0.222 nan 8.300 nan 0.000 0.483 68 K N 0.339 120.436 120.400 -0.504 0.000 2.063 68 K HA -0.264 4.056 4.320 -0.001 0.000 0.208 68 K C 2.481 178.959 176.600 -0.203 0.000 1.048 68 K CA 1.657 57.818 56.287 -0.210 0.000 0.928 68 K CB -0.281 32.316 32.500 0.161 0.000 0.713 68 K HN 0.236 nan 8.250 nan 0.000 0.442 69 R N -0.267 120.156 120.500 -0.128 0.000 2.073 69 R HA -0.178 4.161 4.340 -0.001 0.000 0.234 69 R C 2.244 178.474 176.300 -0.117 0.000 1.134 69 R CA 1.752 57.815 56.100 -0.062 0.000 0.952 69 R CB -0.490 29.835 30.300 0.042 0.000 0.850 69 R HN 0.264 nan 8.270 nan 0.000 0.433 70 F N 1.500 121.273 119.950 -0.295 0.000 2.065 70 F HA -0.284 4.242 4.527 -0.001 0.000 0.298 70 F C 1.911 177.406 175.800 -0.509 0.000 1.112 70 F CA 1.549 59.332 58.000 -0.362 0.000 1.212 70 F CB -0.293 38.466 39.000 -0.401 0.000 0.975 70 F HN -0.004 nan 8.300 nan 0.000 0.476 71 I N 0.854 120.947 120.570 -0.796 0.000 2.118 71 I HA -0.317 3.852 4.170 -0.001 0.000 0.241 71 I C 2.166 177.952 176.117 -0.551 0.000 1.070 71 I CA 1.687 62.479 61.300 -0.847 0.000 1.327 71 I CB -1.645 35.952 38.000 -0.672 0.000 1.034 71 I HN 0.188 nan 8.210 nan 0.000 0.405 72 D N 0.486 120.692 120.400 -0.323 0.000 2.117 72 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 72 D C 2.155 178.345 176.300 -0.183 0.000 0.987 72 D CA 1.166 55.066 54.000 -0.168 0.000 0.829 72 D CB -0.056 40.692 40.800 -0.087 0.000 0.961 72 D HN 0.500 nan 8.370 nan 0.000 0.460 73 E N -0.510 119.550 120.200 -0.234 0.000 2.364 73 E HA 0.043 4.393 4.350 -0.001 0.000 0.196 73 E C 1.770 178.228 176.600 -0.237 0.000 0.990 73 E CA 0.057 56.355 56.400 -0.170 0.000 0.886 73 E CB 0.971 30.614 29.700 -0.094 0.000 0.866 73 E HN 0.069 nan 8.360 nan 0.000 0.493 74 V N 0.457 120.091 119.914 -0.468 0.000 2.908 74 V HA 0.008 4.127 4.120 -0.001 0.000 0.240 74 V C 1.814 177.580 176.094 -0.546 0.000 1.117 74 V CA 0.666 62.609 62.300 -0.595 0.000 1.133 74 V CB 0.193 31.359 31.823 -1.096 0.000 0.857 74 V HN 0.170 nan 8.190 nan 0.000 0.478 75 L N -0.541 120.294 121.223 -0.648 0.000 2.425 75 L HA 0.254 4.593 4.340 -0.001 0.000 0.215 75 L C 0.767 177.550 176.870 -0.145 0.000 1.065 75 L CA 0.210 54.733 54.840 -0.528 0.000 0.842 75 L CB 0.080 41.514 42.059 -1.042 0.000 1.033 75 L HN 0.317 nan 8.230 nan 0.000 0.474 76 D N -0.343 120.011 120.400 -0.078 0.000 2.424 76 D HA 0.011 4.650 4.640 -0.001 0.000 0.244 76 D C 0.041 176.510 176.300 0.282 0.000 1.134 76 D CA 0.262 54.405 54.000 0.239 0.000 0.881 76 D CB 0.262 41.199 40.800 0.228 0.000 1.191 76 D HN 0.152 nan 8.370 nan 0.000 0.445 77 H N 0.998 120.160 119.070 0.153 0.000 2.826 77 H HA -0.158 4.398 4.556 -0.001 0.000 0.306 77 H C -0.351 175.025 175.328 0.079 0.000 1.235 77 H CA 0.869 56.973 56.048 0.093 0.000 1.150 77 H CB -0.705 29.084 29.762 0.044 0.000 1.409 77 H HN 0.266 nan 8.280 nan 0.000 0.420 78 R N -0.441 120.166 120.500 0.178 0.000 2.939 78 R HA 0.575 4.915 4.340 -0.001 0.000 0.254 78 R C -0.571 175.847 176.300 0.198 0.000 1.123 78 R CA -1.018 55.170 56.100 0.146 0.000 1.020 78 R CB 1.047 31.410 30.300 0.105 0.000 1.206 78 R HN 0.089 nan 8.270 nan 0.000 0.491 79 F N 1.302 121.279 119.950 0.046 0.000 2.426 79 F HA 0.487 5.013 4.527 -0.001 0.000 0.348 79 F C -0.337 175.612 175.800 0.249 0.000 1.124 79 F CA -0.785 57.289 58.000 0.124 0.000 1.008 79 F CB 0.762 39.756 39.000 -0.010 0.000 1.139 79 F HN 0.290 nan 8.300 nan 0.000 0.452 80 I N 7.840 128.365 120.570 -0.074 0.000 2.325 80 I HA 0.361 4.531 4.170 -0.001 0.000 0.291 80 I C -0.471 175.706 176.117 0.101 0.000 1.019 80 I CA -0.324 61.020 61.300 0.074 0.000 1.302 80 I CB 1.215 39.251 38.000 0.060 0.000 1.401 80 I HN 0.543 nan 8.210 nan 0.000 0.485 81 I N 5.733 126.454 120.570 0.252 0.000 2.498 81 I HA 0.293 4.462 4.170 -0.001 0.000 0.290 81 I C -0.752 175.463 176.117 0.163 0.000 1.032 81 I CA -0.644 60.841 61.300 0.308 0.000 1.073 81 I CB 1.826 40.076 38.000 0.416 0.000 1.251 81 I HN 0.483 nan 8.210 nan 0.000 0.426 82 D N 6.130 126.632 120.400 0.170 0.000 2.390 82 D HA 0.026 4.666 4.640 -0.001 0.000 0.249 82 D C 1.038 177.406 176.300 0.113 0.000 1.144 82 D CA 0.275 54.336 54.000 0.102 0.000 0.880 82 D CB 1.227 42.202 40.800 0.291 0.000 1.182 82 D HN 0.636 nan 8.370 nan 0.000 0.451 83 I N 2.562 123.137 120.570 0.009 0.000 2.423 83 I HA -0.241 3.928 4.170 -0.001 0.000 0.254 83 I C 0.629 176.568 176.117 -0.297 0.000 1.151 83 I CA 1.256 62.417 61.300 -0.231 0.000 1.421 83 I CB 0.274 38.189 38.000 -0.142 0.000 1.079 83 I HN 0.297 nan 8.210 nan 0.000 0.431 84 D N 0.694 121.014 120.400 -0.133 0.000 2.342 84 D HA 0.010 4.649 4.640 -0.001 0.000 0.221 84 D C 0.055 176.055 176.300 -0.500 0.000 1.101 84 D CA 0.118 53.994 54.000 -0.206 0.000 0.837 84 D CB -0.372 40.394 40.800 -0.056 0.000 0.938 84 D HN 0.308 nan 8.370 nan 0.000 0.508 85 D N 1.068 121.210 120.400 -0.429 0.000 2.472 85 D HA -0.033 4.607 4.640 -0.001 0.000 0.248 85 D C -1.486 174.504 176.300 -0.517 0.000 1.174 85 D CA -1.431 52.118 54.000 -0.752 0.000 0.883 85 D CB 1.699 42.430 40.800 -0.115 0.000 1.149 85 D HN -0.044 nan 8.370 nan 0.000 0.488 86 P HA -0.115 nan 4.420 nan 0.000 0.218 86 P C 1.262 178.489 177.300 -0.123 0.000 1.146 86 P CA 0.916 63.831 63.100 -0.308 0.000 0.813 86 P CB 0.181 31.732 31.700 -0.248 0.000 0.778 87 L N -3.191 117.984 121.223 -0.079 0.000 2.591 87 L HA 0.060 4.399 4.340 -0.001 0.000 0.228 87 L C 1.982 178.838 176.870 -0.023 0.000 1.133 87 L CA -0.006 54.820 54.840 -0.023 0.000 0.880 87 L CB -0.590 41.474 42.059 0.009 0.000 1.033 87 L HN -0.071 nan 8.230 nan 0.000 0.450 88 F N 2.498 122.362 119.950 -0.143 0.000 2.091 88 F HA -0.172 4.354 4.527 -0.001 0.000 0.299 88 F C -0.498 175.231 175.800 -0.119 0.000 1.103 88 F CA 1.769 59.677 58.000 -0.153 0.000 1.228 88 F CB -0.883 38.027 39.000 -0.151 0.000 0.984 88 F HN 0.110 nan 8.300 nan 0.000 0.477 89 P HA -0.089 nan 4.420 nan 0.000 0.220 89 P C 1.460 178.751 177.300 -0.014 0.000 1.148 89 P CA 1.933 65.093 63.100 0.099 0.000 0.803 89 P CB -0.176 31.568 31.700 0.074 0.000 0.782 90 T N -0.585 113.944 114.554 -0.043 0.000 2.851 90 T HA 0.021 4.370 4.350 -0.001 0.000 0.262 90 T C 1.695 176.340 174.700 -0.091 0.000 1.043 90 T CA 0.941 63.009 62.100 -0.054 0.000 1.140 90 T CB -0.700 68.145 68.868 -0.038 0.000 0.872 90 T HN 0.065 nan 8.240 nan 0.000 0.446 91 L N -0.071 121.049 121.223 -0.172 0.000 2.240 91 L HA 0.169 4.509 4.340 -0.001 0.000 0.211 91 L C 0.183 176.879 176.870 -0.290 0.000 1.106 91 L CA 0.643 55.344 54.840 -0.230 0.000 0.793 91 L CB -0.037 41.825 42.059 -0.327 0.000 0.927 91 L HN 0.175 nan 8.230 nan 0.000 0.446 92 L N 0.537 121.545 121.223 -0.358 0.000 2.679 92 L HA 0.249 4.589 4.340 -0.001 0.000 0.238 92 L C -1.636 175.325 176.870 0.152 0.000 1.330 92 L CA -0.740 54.047 54.840 -0.087 0.000 0.935 92 L CB 0.614 42.375 42.059 -0.496 0.000 1.243 92 L HN -0.188 nan 8.230 nan 0.000 0.484 93 P HA -0.089 nan 4.420 nan 0.000 0.229 93 P C 0.794 178.045 177.300 -0.083 0.000 1.160 93 P CA 1.165 64.271 63.100 0.009 0.000 0.777 93 P CB 0.188 31.843 31.700 -0.075 0.000 0.814 94 H N -1.983 117.110 119.070 0.039 0.000 2.551 94 H HA 0.188 4.744 4.556 -0.001 0.000 0.266 94 H C 0.331 175.232 175.328 -0.712 0.000 0.977 94 H CA 0.678 56.522 56.048 -0.340 0.000 1.163 94 H CB -0.568 28.894 29.762 -0.500 0.000 1.381 94 H HN 0.136 nan 8.280 nan 0.000 0.581 95 F N -0.955 118.996 119.950 0.000 0.000 2.841 95 F HA 0.421 4.948 4.527 -0.001 0.000 0.358 95 F C 1.474 177.355 175.800 0.135 0.000 1.261 95 F CA -0.260 57.753 58.000 0.022 0.000 1.233 95 F CB 0.328 39.325 39.000 -0.005 0.000 1.008 95 F HN 0.099 nan 8.300 nan 0.000 0.507 96 A N 0.207 123.112 122.820 0.142 0.000 2.024 96 A HA -0.221 4.098 4.320 -0.001 0.000 0.220 96 A C 1.947 179.603 177.584 0.119 0.000 1.164 96 A CA 2.211 54.327 52.037 0.132 0.000 0.643 96 A CB -0.476 18.540 19.000 0.027 0.000 0.806 96 A HN 0.463 nan 8.150 nan 0.000 0.451 97 D N -1.118 119.332 120.400 0.084 0.000 2.340 97 D HA -0.020 4.619 4.640 -0.001 0.000 0.220 97 D C 0.431 176.755 176.300 0.041 0.000 1.039 97 D CA 0.502 54.528 54.000 0.042 0.000 0.866 97 D CB -0.569 40.243 40.800 0.020 0.000 0.913 97 D HN 0.495 nan 8.370 nan 0.000 0.523 98 K N -0.241 120.224 120.400 0.109 0.000 3.069 98 K HA -0.191 4.129 4.320 -0.001 0.000 0.267 98 K C 0.073 176.711 176.600 0.063 0.000 1.082 98 K CA 0.840 57.146 56.287 0.032 0.000 0.782 98 K CB -2.389 29.943 32.500 -0.281 0.000 1.230 98 K HN 0.509 nan 8.250 nan 0.000 0.488 99 S N -1.179 114.592 115.700 0.117 0.000 2.776 99 S HA 0.774 5.243 4.470 -0.001 0.000 0.306 99 S C 0.775 175.484 174.600 0.183 0.000 1.114 99 S CA -0.392 57.880 58.200 0.120 0.000 0.973 99 S CB 2.002 65.250 63.200 0.080 0.000 1.250 99 S HN 1.082 nan 8.310 nan 0.000 0.549 100 A N -0.357 122.551 122.820 0.146 0.000 2.822 100 A HA -0.091 4.229 4.320 -0.001 0.000 0.287 100 A C 0.011 177.640 177.584 0.074 0.000 1.479 100 A CA 0.795 52.932 52.037 0.167 0.000 0.779 100 A CB -2.603 16.563 19.000 0.277 0.000 1.022 100 A HN 0.754 nan 8.150 nan 0.000 0.532 101 L N -0.822 120.396 121.223 -0.010 0.000 2.322 101 L HA 0.622 4.962 4.340 -0.001 0.000 0.279 101 L C 0.175 176.913 176.870 -0.219 0.000 1.036 101 L CA -1.078 53.626 54.840 -0.227 0.000 0.807 101 L CB 1.906 43.770 42.059 -0.325 0.000 1.226 101 L HN 0.076 nan 8.230 nan 0.000 0.433 102 V N 1.224 120.952 119.914 -0.311 0.000 2.311 102 V HA 0.241 4.360 4.120 -0.001 0.000 0.275 102 V C -0.308 175.579 176.094 -0.345 0.000 1.022 102 V CA -0.584 61.604 62.300 -0.188 0.000 0.830 102 V CB 0.643 32.416 31.823 -0.083 0.000 1.012 102 V HN 0.603 nan 8.190 nan 0.000 0.452 106 E N 0.933 121.288 120.200 0.257 0.000 2.409 106 E HA 0.024 4.373 4.350 -0.001 0.000 0.198 106 E C 1.094 178.078 176.600 0.641 0.000 1.024 106 E CA 1.137 57.731 56.400 0.325 0.000 0.861 106 E CB 0.082 29.965 29.700 0.305 0.000 0.788 106 E HN 0.420 nan 8.360 nan 0.000 0.521 107 G N -0.157 108.997 108.800 0.590 0.000 2.164 107 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.212 107 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.212 107 G C -0.376 174.939 174.900 0.692 0.000 1.031 107 G CA 0.158 45.633 45.100 0.625 0.000 0.730 107 G HN 0.310 nan 8.290 nan 0.000 0.501 108 Y N -1.994 118.621 120.300 0.526 0.000 2.634 108 Y HA 0.900 5.450 4.550 -0.001 0.000 0.340 108 Y C -0.125 175.781 175.900 0.010 0.000 1.058 108 Y CA -1.780 56.471 58.100 0.251 0.000 1.081 108 Y CB 1.108 39.723 38.460 0.257 0.000 1.295 108 Y HN 0.965 nan 8.280 nan 0.000 0.487 109 A N 2.068 124.566 122.820 -0.537 0.000 2.401 109 A HA 0.857 5.177 4.320 -0.001 0.000 0.310 109 A C -0.968 176.410 177.584 -0.343 0.000 1.075 109 A CA -1.197 50.313 52.037 -0.879 0.000 0.746 109 A CB 1.504 19.332 19.000 -1.952 0.000 1.277 109 A HN 0.856 nan 8.150 nan 0.000 0.425 110 R N -0.042 120.296 120.500 -0.270 0.000 2.720 110 R HA 0.585 4.924 4.340 -0.001 0.000 0.272 110 R C -0.002 176.130 176.300 -0.281 0.000 0.991 110 R CA -0.718 55.325 56.100 -0.095 0.000 1.010 110 R CB 1.776 32.156 30.300 0.134 0.000 1.141 110 R HN 0.776 nan 8.270 nan 0.000 0.494 111 V N -0.864 118.794 119.914 -0.427 0.000 2.963 111 V HA 0.084 4.203 4.120 -0.001 0.000 0.306 111 V C 0.118 175.890 176.094 -0.537 0.000 1.077 111 V CA -0.479 61.315 62.300 -0.844 0.000 1.124 111 V CB 0.894 31.704 31.823 -1.688 0.000 0.987 111 V HN 0.637 nan 8.190 nan 0.000 0.487 112 D N 2.073 122.269 120.400 -0.339 0.000 2.336 112 D HA 0.225 4.864 4.640 -0.001 0.000 0.249 112 D C 0.529 176.828 176.300 -0.001 0.000 1.213 112 D CA -0.197 53.784 54.000 -0.031 0.000 0.870 112 D CB 0.412 41.256 40.800 0.073 0.000 1.076 112 D HN 0.538 nan 8.370 nan 0.000 0.483 113 F N 1.839 121.821 119.950 0.052 0.000 2.451 113 F HA -0.073 4.454 4.527 -0.001 0.000 0.299 113 F C 2.239 178.082 175.800 0.071 0.000 1.101 113 F CA 0.255 58.301 58.000 0.078 0.000 1.436 113 F CB 0.164 39.194 39.000 0.049 0.000 1.074 113 F HN 0.369 nan 8.300 nan 0.000 0.553 114 E N 0.456 120.776 120.200 0.200 0.000 2.097 114 E HA -0.263 4.086 4.350 -0.001 0.000 0.196 114 E C 2.223 178.864 176.600 0.069 0.000 1.000 114 E CA 0.944 57.413 56.400 0.116 0.000 0.804 114 E CB -0.480 29.272 29.700 0.087 0.000 0.740 114 E HN 0.409 nan 8.360 nan 0.000 0.454 115 R N 0.913 121.446 120.500 0.056 0.000 2.152 115 R HA -0.093 4.247 4.340 -0.001 0.000 0.232 115 R C 2.100 178.332 176.300 -0.113 0.000 1.117 115 R CA 1.219 57.286 56.100 -0.054 0.000 0.981 115 R CB -0.085 30.124 30.300 -0.151 0.000 0.870 115 R HN 0.287 nan 8.270 nan 0.000 0.451 116 I N -2.551 117.985 120.570 -0.055 0.000 4.009 116 I HA 0.251 4.420 4.170 -0.001 0.000 0.331 116 I C -0.264 175.867 176.117 0.024 0.000 1.462 116 I CA -0.697 60.556 61.300 -0.077 0.000 1.117 116 I CB 0.194 38.094 38.000 -0.166 0.000 1.091 116 I HN -0.205 nan 8.210 nan 0.000 0.410 117 K N 2.325 122.760 120.400 0.058 0.000 2.550 117 K HA 0.157 4.476 4.320 -0.001 0.000 0.280 117 K C 1.380 178.004 176.600 0.040 0.000 0.987 117 K CA 1.831 58.158 56.287 0.066 0.000 1.048 117 K CB 0.154 32.689 32.500 0.059 0.000 0.879 117 K HN 0.586 nan 8.250 nan 0.000 0.491 118 G N 2.396 111.221 108.800 0.042 0.000 2.268 118 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.240 118 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.240 118 G C -0.107 174.811 174.900 0.031 0.000 1.010 118 G CA 0.027 45.145 45.100 0.031 0.000 0.618 118 G HN 0.638 nan 8.290 nan 0.000 0.516 119 E N 1.729 121.947 120.200 0.030 0.000 2.438 119 E HA 0.368 4.718 4.350 -0.001 0.000 0.261 119 E C 1.314 177.937 176.600 0.038 0.000 1.103 119 E CA 0.562 56.979 56.400 0.028 0.000 0.959 119 E CB 0.639 30.334 29.700 -0.008 0.000 0.958 119 E HN 0.857 nan 8.360 nan 0.000 0.447 120 S N 0.570 116.292 115.700 0.038 0.000 2.559 120 S HA -0.017 4.452 4.470 -0.001 0.000 0.282 120 S C 1.231 175.856 174.600 0.041 0.000 1.336 120 S CA 0.011 58.232 58.200 0.036 0.000 1.037 120 S CB 0.803 64.023 63.200 0.033 0.000 0.853 120 S HN 0.398 nan 8.310 nan 0.000 0.523 121 S N 2.962 118.681 115.700 0.032 0.000 2.374 121 S HA -0.050 4.420 4.470 -0.001 0.000 0.227 121 S C -0.859 173.759 174.600 0.029 0.000 1.037 121 S CA 1.715 59.934 58.200 0.031 0.000 1.024 121 S CB -1.566 61.645 63.200 0.018 0.000 0.861 121 S HN 0.721 nan 8.310 nan 0.000 0.456 122 P HA 0.005 nan 4.420 nan 0.000 0.220 122 P C 1.180 178.480 177.300 0.000 0.000 1.148 122 P CA 0.698 63.799 63.100 0.002 0.000 0.803 122 P CB -0.065 31.634 31.700 -0.002 0.000 0.782 123 I N -1.149 119.437 120.570 0.027 0.000 2.286 123 I HA -0.132 4.037 4.170 -0.001 0.000 0.245 123 I C 2.278 178.477 176.117 0.138 0.000 1.104 123 I CA 1.224 62.550 61.300 0.043 0.000 1.397 123 I CB -1.462 36.559 38.000 0.034 0.000 1.072 123 I HN -0.025 nan 8.210 nan 0.000 0.417 124 L N 0.349 121.667 121.223 0.159 0.000 2.042 124 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 124 L C 2.468 179.468 176.870 0.218 0.000 1.076 124 L CA 1.492 56.486 54.840 0.257 0.000 0.749 124 L CB -0.605 41.565 42.059 0.185 0.000 0.893 124 L HN 0.268 nan 8.230 nan 0.000 0.432 125 E N -0.024 120.225 120.200 0.082 0.000 2.077 125 E HA -0.255 4.094 4.350 -0.001 0.000 0.193 125 E C 2.070 178.640 176.600 -0.051 0.000 0.989 125 E CA 1.135 57.547 56.400 0.019 0.000 0.800 125 E CB -0.174 29.517 29.700 -0.016 0.000 0.746 125 E HN 0.266 nan 8.360 nan 0.000 0.452 126 L N 0.100 121.246 121.223 -0.129 0.000 1.989 126 L HA -0.233 4.106 4.340 -0.001 0.000 0.211 126 L C 1.961 178.604 176.870 -0.377 0.000 1.071 126 L CA 1.846 56.488 54.840 -0.330 0.000 0.749 126 L CB -0.528 41.280 42.059 -0.419 0.000 0.890 126 L HN 0.117 nan 8.230 nan 0.000 0.431 127 Y N 0.099 120.440 120.300 0.069 0.000 2.314 127 Y HA -0.071 4.478 4.550 -0.001 0.000 0.293 127 Y C 2.543 178.555 175.900 0.187 0.000 1.129 127 Y CA 1.088 59.261 58.100 0.121 0.000 1.201 127 Y CB -0.409 38.030 38.460 -0.036 0.000 0.999 127 Y HN 0.270 nan 8.280 nan 0.000 0.541 128 E N -0.363 120.097 120.200 0.433 0.000 2.333 128 E HA -0.136 4.213 4.350 -0.001 0.000 0.198 128 E C 2.090 178.768 176.600 0.130 0.000 1.007 128 E CA 1.016 57.632 56.400 0.360 0.000 0.845 128 E CB -0.188 29.606 29.700 0.157 0.000 0.766 128 E HN 0.395 nan 8.360 nan 0.000 0.507 129 S N 0.320 115.984 115.700 -0.060 0.000 2.387 129 S HA -0.036 4.433 4.470 -0.001 0.000 0.226 129 S C 0.558 175.080 174.600 -0.129 0.000 1.026 129 S CA 0.444 58.520 58.200 -0.207 0.000 0.972 129 S CB -0.106 62.758 63.200 -0.560 0.000 0.814 129 S HN 0.087 nan 8.310 nan 0.000 0.477 130 F N 1.650 121.668 119.950 0.113 0.000 2.427 130 F HA 0.362 4.889 4.527 -0.001 0.000 0.352 130 F C 0.049 175.917 175.800 0.113 0.000 1.100 130 F CA -0.852 57.222 58.000 0.124 0.000 1.191 130 F CB 0.531 39.553 39.000 0.037 0.000 1.128 130 F HN -0.227 nan 8.300 nan 0.000 0.533 131 V N 5.053 125.167 119.914 0.334 0.000 2.334 131 V HA 0.320 4.439 4.120 -0.001 0.000 0.281 131 V C -0.343 175.850 176.094 0.165 0.000 1.016 131 V CA -0.796 61.630 62.300 0.210 0.000 0.832 131 V CB 1.358 33.237 31.823 0.094 0.000 0.999 131 V HN 0.475 nan 8.190 nan 0.000 0.439 132 V N 6.657 126.622 119.914 0.084 0.000 2.432 132 V HA 0.574 4.693 4.120 -0.001 0.000 0.275 132 V C 0.147 176.184 176.094 -0.094 0.000 1.043 132 V CA -0.278 62.019 62.300 -0.006 0.000 0.925 132 V CB 1.531 33.303 31.823 -0.086 0.000 0.985 132 V HN 0.735 nan 8.190 nan 0.000 0.466 133 V N 2.971 122.793 119.914 -0.154 0.000 3.126 133 V HA 0.655 4.775 4.120 -0.001 0.000 0.314 133 V C -0.002 175.943 176.094 -0.248 0.000 1.138 133 V CA -1.227 60.849 62.300 -0.372 0.000 1.034 133 V CB 2.259 33.337 31.823 -1.241 0.000 1.075 133 V HN 0.717 nan 8.190 nan 0.000 0.442 134 R N 1.484 121.845 120.500 -0.232 0.000 3.311 134 R HA 0.562 4.901 4.340 -0.001 0.000 0.332 134 R C -1.052 175.292 176.300 0.074 0.000 1.317 134 R CA 0.076 56.152 56.100 -0.039 0.000 1.192 134 R CB -0.139 30.152 30.300 -0.016 0.000 1.454 134 R HN 0.766 nan 8.270 nan 0.000 0.605 135 F N -4.846 115.130 119.950 0.042 0.000 2.741 135 F HA 0.320 4.846 4.527 -0.001 0.000 0.311 135 F C -0.744 175.124 175.800 0.114 0.000 1.149 135 F CA -1.658 56.377 58.000 0.058 0.000 0.930 135 F CB 0.695 39.699 39.000 0.007 0.000 1.312 135 F HN -0.298 nan 8.300 nan 0.000 0.450 136 V N 3.618 123.750 119.914 0.364 0.000 2.479 136 V HA 0.311 4.431 4.120 -0.001 0.000 0.281 136 V C -1.815 174.508 176.094 0.380 0.000 1.031 136 V CA -1.679 60.769 62.300 0.247 0.000 1.038 136 V CB 1.027 32.819 31.823 -0.052 0.000 0.981 136 V HN 0.646 nan 8.190 nan 0.000 0.478 137 P HA 0.135 nan 4.420 nan 0.000 0.218 137 P C 0.250 177.823 177.300 0.454 0.000 1.793 137 P CA -0.211 63.160 63.100 0.453 0.000 0.941 137 P CB -0.750 31.155 31.700 0.341 0.000 1.919 138 T N -2.799 111.948 114.554 0.322 0.000 2.813 138 T HA 0.128 4.478 4.350 -0.001 0.000 0.297 138 T C 1.525 176.388 174.700 0.271 0.000 1.036 138 T CA -0.212 62.058 62.100 0.283 0.000 1.044 138 T CB 0.334 69.293 68.868 0.152 0.000 0.993 138 T HN -0.026 nan 8.240 nan 0.000 0.535 139 S N 1.013 116.895 115.700 0.303 0.000 2.370 139 S HA -0.137 4.333 4.470 -0.001 0.000 0.226 139 S C 1.987 176.719 174.600 0.221 0.000 1.033 139 S CA 1.623 60.045 58.200 0.370 0.000 1.011 139 S CB -0.525 62.903 63.200 0.381 0.000 0.852 139 S HN 0.850 nan 8.310 nan 0.000 0.457 140 E N 1.371 121.654 120.200 0.140 0.000 2.077 140 E HA -0.062 4.287 4.350 -0.001 0.000 0.193 140 E C 2.324 178.922 176.600 -0.004 0.000 0.989 140 E CA 1.283 57.725 56.400 0.071 0.000 0.800 140 E CB -0.317 29.413 29.700 0.049 0.000 0.746 140 E HN 0.294 nan 8.360 nan 0.000 0.452 141 S N 0.059 115.738 115.700 -0.035 0.000 2.368 141 S HA -0.063 4.407 4.470 -0.001 0.000 0.224 141 S C 1.968 176.323 174.600 -0.408 0.000 1.029 141 S CA 0.723 58.777 58.200 -0.243 0.000 0.988 141 S CB -0.186 62.927 63.200 -0.144 0.000 0.838 141 S HN 0.175 nan 8.310 nan 0.000 0.462 142 I N 1.703 122.175 120.570 -0.164 0.000 2.179 142 I HA -0.229 3.940 4.170 -0.001 0.000 0.242 142 I C 2.717 178.774 176.117 -0.099 0.000 1.088 142 I CA 1.133 62.366 61.300 -0.113 0.000 1.357 142 I CB -0.543 37.175 38.000 -0.470 0.000 1.051 142 I HN 0.258 nan 8.210 nan 0.000 0.409 143 A N 0.409 123.175 122.820 -0.090 0.000 1.865 143 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 143 A C 2.492 180.074 177.584 -0.004 0.000 1.191 143 A CA 2.480 54.531 52.037 0.024 0.000 0.623 143 A CB -0.987 18.076 19.000 0.105 0.000 0.826 143 A HN 0.418 nan 8.150 nan 0.000 0.444 144 S N -1.541 114.137 115.700 -0.037 0.000 2.372 144 S HA -0.256 4.214 4.470 -0.001 0.000 0.227 144 S C 1.548 176.152 174.600 0.005 0.000 1.044 144 S CA 1.687 59.864 58.200 -0.038 0.000 1.050 144 S CB -0.589 62.562 63.200 -0.082 0.000 0.901 144 S HN 0.834 nan 8.310 nan 0.000 0.447 145 W N 2.341 123.489 121.300 -0.253 0.000 2.358 145 W HA 0.005 4.664 4.660 -0.001 0.000 0.303 145 W C 1.707 178.222 176.519 -0.007 0.000 1.208 145 W CA 0.819 58.073 57.345 -0.151 0.000 1.274 145 W CB -0.712 28.620 29.460 -0.213 0.000 1.138 145 W HN 0.201 nan 8.180 nan 0.000 0.515 146 L N 0.158 121.304 121.223 -0.129 0.000 2.056 146 L HA -0.211 4.128 4.340 -0.001 0.000 0.207 146 L C 2.530 179.303 176.870 -0.162 0.000 1.078 146 L CA 1.149 55.852 54.840 -0.228 0.000 0.749 146 L CB -1.352 40.694 42.059 -0.023 0.000 0.901 146 L HN 0.085 nan 8.230 nan 0.000 0.433 147 L N 0.213 121.382 121.223 -0.091 0.000 1.990 147 L HA -0.274 4.065 4.340 -0.001 0.000 0.213 147 L C 2.495 179.327 176.870 -0.063 0.000 1.072 147 L CA 1.905 56.699 54.840 -0.075 0.000 0.755 147 L CB -0.640 41.397 42.059 -0.037 0.000 0.889 147 L HN 0.239 nan 8.230 nan 0.000 0.432 148 E N -0.664 119.516 120.200 -0.034 0.000 2.049 148 E HA -0.294 4.055 4.350 -0.001 0.000 0.198 148 E C 2.170 178.748 176.600 -0.036 0.000 1.007 148 E CA 1.748 58.145 56.400 -0.004 0.000 0.809 148 E CB -0.557 29.189 29.700 0.077 0.000 0.749 148 E HN 0.497 nan 8.360 nan 0.000 0.450 149 L N 1.239 122.392 121.223 -0.117 0.000 2.012 149 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 149 L C 2.218 179.081 176.870 -0.011 0.000 1.073 149 L CA 1.588 56.356 54.840 -0.120 0.000 0.748 149 L CB -0.501 41.367 42.059 -0.319 0.000 0.891 149 L HN 0.086 nan 8.230 nan 0.000 0.431 150 L N -0.774 120.428 121.223 -0.035 0.000 2.017 150 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 150 L C 2.798 179.671 176.870 0.005 0.000 1.073 150 L CA 1.598 56.443 54.840 0.008 0.000 0.745 150 L CB -0.511 41.427 42.059 -0.201 0.000 0.894 150 L HN 0.222 nan 8.230 nan 0.000 0.432 151 R N -0.225 120.259 120.500 -0.027 0.000 2.105 151 R HA -0.175 4.164 4.340 -0.001 0.000 0.239 151 R C 2.546 178.826 176.300 -0.033 0.000 1.135 151 R CA 1.748 57.834 56.100 -0.022 0.000 0.967 151 R CB -0.509 29.782 30.300 -0.016 0.000 0.861 151 R HN 0.504 nan 8.270 nan 0.000 0.442 152 S N 0.042 115.719 115.700 -0.038 0.000 2.453 152 S HA -0.003 4.466 4.470 -0.001 0.000 0.231 152 S C 1.817 176.350 174.600 -0.112 0.000 1.005 152 S CA 0.475 58.641 58.200 -0.058 0.000 0.949 152 S CB 0.127 63.302 63.200 -0.041 0.000 0.774 152 S HN 0.168 nan 8.310 nan 0.000 0.510 153 R N 0.259 120.669 120.500 -0.150 0.000 2.206 153 R HA 0.389 4.728 4.340 -0.001 0.000 0.198 153 R C 1.720 177.856 176.300 -0.273 0.000 0.986 153 R CA 0.234 56.139 56.100 -0.324 0.000 1.029 153 R CB -0.405 29.468 30.300 -0.711 0.000 0.966 153 R HN 0.406 nan 8.270 nan 0.000 0.487 154 I N 2.015 122.517 120.570 -0.113 0.000 3.251 154 I HA -0.110 4.059 4.170 -0.001 0.000 0.277 154 I C 2.420 178.495 176.117 -0.069 0.000 1.268 154 I CA 0.675 61.945 61.300 -0.050 0.000 1.449 154 I CB -0.560 37.462 38.000 0.037 0.000 1.083 154 I HN 0.199 nan 8.210 nan 0.000 0.464 155 Q N 2.355 122.107 119.800 -0.080 0.000 2.135 155 Q HA -0.174 4.166 4.340 -0.001 0.000 0.204 155 Q C -0.796 175.160 176.000 -0.073 0.000 0.981 155 Q CA 1.795 57.560 55.803 -0.064 0.000 0.856 155 Q CB -1.185 27.519 28.738 -0.057 0.000 0.902 155 Q HN 0.276 nan 8.270 nan 0.000 0.425 156 P HA -0.039 nan 4.420 nan 0.000 0.231 156 P C 0.814 178.051 177.300 -0.105 0.000 1.158 156 P CA 0.864 63.903 63.100 -0.103 0.000 0.763 156 P CB -0.180 31.443 31.700 -0.129 0.000 0.805 157 L N -2.627 118.534 121.223 -0.103 0.000 2.567 157 L HA 0.261 4.601 4.340 -0.001 0.000 0.225 157 L C 1.401 178.242 176.870 -0.048 0.000 1.119 157 L CA 0.508 55.289 54.840 -0.099 0.000 0.871 157 L CB -0.873 41.127 42.059 -0.099 0.000 1.036 157 L HN 0.059 nan 8.230 nan 0.000 0.459 158 G N 1.419 110.196 108.800 -0.038 0.000 2.221 158 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.265 158 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.265 158 G C 0.082 174.980 174.900 -0.003 0.000 1.041 158 G CA 0.388 45.476 45.100 -0.020 0.000 0.807 158 G HN 0.308 nan 8.290 nan 0.000 0.502 159 V N -3.977 115.938 119.914 0.002 0.000 3.102 159 V HA 0.916 5.035 4.120 -0.001 0.000 0.312 159 V C -0.009 176.096 176.094 0.019 0.000 1.135 159 V CA -1.156 61.155 62.300 0.019 0.000 1.022 159 V CB 2.098 33.938 31.823 0.029 0.000 1.056 159 V HN 0.512 nan 8.190 nan 0.000 0.436 160 K N 1.365 121.783 120.400 0.030 0.000 2.138 160 K HA 0.692 5.011 4.320 -0.001 0.000 0.263 160 K C -1.089 175.531 176.600 0.035 0.000 0.965 160 K CA -0.693 55.611 56.287 0.028 0.000 0.868 160 K CB 2.011 34.532 32.500 0.034 0.000 1.083 160 K HN 0.706 nan 8.250 nan 0.000 0.443 161 V N 4.533 124.461 119.914 0.023 0.000 2.370 161 V HA -0.008 4.111 4.120 -0.001 0.000 0.257 161 V C 1.277 177.390 176.094 0.033 0.000 1.064 161 V CA -0.034 62.278 62.300 0.020 0.000 0.975 161 V CB 0.244 32.059 31.823 -0.013 0.000 1.067 161 V HN 0.983 nan 8.190 nan 0.000 0.485 162 S N 3.168 118.903 115.700 0.059 0.000 2.395 162 S HA 0.050 4.519 4.470 -0.001 0.000 0.225 162 S C 0.814 175.429 174.600 0.025 0.000 1.027 162 S CA 0.456 58.697 58.200 0.068 0.000 0.965 162 S CB 0.027 63.283 63.200 0.094 0.000 0.812 162 S HN 0.991 nan 8.310 nan 0.000 0.482 163 S N -0.914 114.764 115.700 -0.036 0.000 2.587 163 S HA 0.690 5.159 4.470 -0.001 0.000 0.269 163 S C -1.448 173.121 174.600 -0.052 0.000 1.154 163 S CA -0.889 57.194 58.200 -0.194 0.000 0.824 163 S CB 1.652 64.436 63.200 -0.694 0.000 1.118 163 S HN 0.233 nan 8.310 nan 0.000 0.462 164 V N 1.347 121.214 119.914 -0.078 0.000 2.588 164 V HA 0.527 4.646 4.120 -0.001 0.000 0.304 164 V C -0.638 175.479 176.094 0.039 0.000 1.042 164 V CA -0.540 61.782 62.300 0.036 0.000 0.877 164 V CB 1.666 33.495 31.823 0.010 0.000 0.996 164 V HN 0.956 nan 8.190 nan 0.000 0.425 165 E N 3.584 123.867 120.200 0.138 0.000 2.204 165 E HA 0.521 4.870 4.350 -0.001 0.000 0.276 165 E C -1.515 175.229 176.600 0.240 0.000 0.974 165 E CA -0.529 55.952 56.400 0.135 0.000 0.815 165 E CB 2.500 32.283 29.700 0.139 0.000 1.119 165 E HN 0.487 nan 8.360 nan 0.000 0.393 166 F N 3.139 123.126 119.950 0.061 0.000 2.539 166 F HA 0.335 4.861 4.527 -0.001 0.000 0.328 166 F C -1.723 174.100 175.800 0.039 0.000 1.148 166 F CA -0.984 57.062 58.000 0.077 0.000 0.940 166 F CB 0.704 39.761 39.000 0.095 0.000 1.194 166 F HN 0.268 nan 8.300 nan 0.000 0.438 167 L N 6.074 126.940 121.223 -0.595 0.000 2.265 167 L HA 0.326 4.666 4.340 -0.001 0.000 0.288 167 L C 1.225 177.649 176.870 -0.744 0.000 1.058 167 L CA 0.333 54.895 54.840 -0.463 0.000 0.809 167 L CB 1.313 43.204 42.059 -0.279 0.000 1.179 167 L HN 0.770 nan 8.230 nan 0.000 0.429 168 E N 1.294 121.212 120.200 -0.471 0.000 2.086 168 E HA -0.034 4.316 4.350 -0.001 0.000 0.190 168 E C 0.355 176.717 176.600 -0.396 0.000 0.975 168 E CA 0.958 57.068 56.400 -0.484 0.000 0.813 168 E CB 0.497 30.021 29.700 -0.294 0.000 0.768 168 E HN 0.736 nan 8.360 nan 0.000 0.457 169 T N -3.620 110.801 114.554 -0.222 0.000 2.864 169 T HA 0.340 4.690 4.350 -0.001 0.000 0.289 169 T C -2.339 172.297 174.700 -0.106 0.000 1.082 169 T CA -1.617 60.414 62.100 -0.115 0.000 1.009 169 T CB 1.374 70.220 68.868 -0.036 0.000 1.234 169 T HN -0.286 nan 8.240 nan 0.000 0.526 170 P HA 0.032 nan 4.420 nan 0.000 0.219 170 P C 0.960 178.233 177.300 -0.045 0.000 1.146 170 P CA 1.103 64.169 63.100 -0.058 0.000 0.808 170 P CB 0.075 31.750 31.700 -0.040 0.000 0.779 171 K N -1.042 119.337 120.400 -0.035 0.000 2.379 171 K HA 0.132 4.452 4.320 -0.001 0.000 0.194 171 K C 0.345 176.933 176.600 -0.020 0.000 1.031 171 K CA 0.375 56.650 56.287 -0.020 0.000 1.037 171 K CB 0.263 32.758 32.500 -0.008 0.000 0.824 171 K HN 0.196 nan 8.250 nan 0.000 0.516 172 S N 0.928 116.607 115.700 -0.036 0.000 2.548 172 S HA 0.573 5.043 4.470 -0.001 0.000 0.276 172 S C -0.829 173.741 174.600 -0.050 0.000 1.129 172 S CA -1.160 57.024 58.200 -0.028 0.000 0.931 172 S CB 2.115 65.308 63.200 -0.011 0.000 1.068 172 S HN 0.321 nan 8.310 nan 0.000 0.480 173 R N 0.645 121.133 120.500 -0.020 0.000 2.764 173 R HA 0.887 5.226 4.340 -0.001 0.000 0.270 173 R C -1.314 175.008 176.300 0.036 0.000 1.014 173 R CA -1.192 54.898 56.100 -0.016 0.000 0.904 173 R CB 1.245 31.529 30.300 -0.027 0.000 1.236 173 R HN 0.855 nan 8.270 nan 0.000 0.466 174 A N 1.458 124.324 122.820 0.077 0.000 2.337 174 A HA 0.792 5.111 4.320 -0.001 0.000 0.331 174 A C -0.930 176.700 177.584 0.077 0.000 1.137 174 A CA -0.944 51.151 52.037 0.096 0.000 0.807 174 A CB 1.608 20.697 19.000 0.147 0.000 1.250 174 A HN 0.785 nan 8.150 nan 0.000 0.468 175 R N 0.792 121.318 120.500 0.044 0.000 2.604 175 R HA 0.615 4.954 4.340 -0.001 0.000 0.281 175 R C -2.220 174.051 176.300 -0.050 0.000 1.020 175 R CA -0.362 55.711 56.100 -0.045 0.000 0.899 175 R CB 2.075 32.305 30.300 -0.117 0.000 1.205 175 R HN 0.520 nan 8.270 nan 0.000 0.450 176 V N 4.821 124.667 119.914 -0.113 0.000 2.409 176 V HA 0.414 4.533 4.120 -0.001 0.000 0.291 176 V C -1.069 174.937 176.094 -0.148 0.000 1.020 176 V CA -0.720 61.553 62.300 -0.044 0.000 0.848 176 V CB 1.322 33.139 31.823 -0.009 0.000 0.990 176 V HN 0.652 nan 8.190 nan 0.000 0.430 177 Y N 2.537 122.833 120.300 -0.007 0.000 2.323 177 Y HA 0.378 4.927 4.550 -0.001 0.000 0.331 177 Y C 0.748 176.643 175.900 -0.008 0.000 1.092 177 Y CA -0.391 57.700 58.100 -0.016 0.000 1.150 177 Y CB 1.165 39.609 38.460 -0.026 0.000 1.200 177 Y HN 0.633 nan 8.280 nan 0.000 0.472 178 N N 3.358 122.142 118.700 0.139 0.000 2.602 178 N HA 0.058 4.798 4.740 -0.001 0.000 0.238 178 N C -0.491 175.075 175.510 0.093 0.000 1.084 178 N CA -0.050 53.052 53.050 0.087 0.000 0.952 178 N CB 0.114 38.629 38.487 0.047 0.000 1.244 178 N HN 0.745 nan 8.380 nan 0.000 0.512 179 E N 0.000 120.246 120.200 0.077 0.000 2.725 179 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 179 E CA 0.000 56.426 56.400 0.043 0.000 0.976 179 E CB 0.000 29.708 29.700 0.013 0.000 0.812 179 E HN 0.000 nan 8.360 nan 0.000 0.440