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 1asj_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPVMNTPGS NQYLTADNFQ SPCALPEFDV TPPIDIPGEV KNMMELAEID DATA SEQUENCE TMIPFDLSAT KKNTMEMYRV RLSDKPHTDD PILCLSLSPA SDPRLSHTML DATA SEQUENCE GEILNYYTHW AGSLKFTFLF CGSMMATGKL LVSYAPPGAD PPKKRKEAML DATA SEQUENCE GTHVIWDIGL QSSCTMVVPW ISNTTYRQTI DDSFTEGGYI SVFYQTRIVV DATA SEQUENCE PLSTPREMDI LGFVSACNDF SVRLLRDTTH IEQKA 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 L N 1.685 122.903 121.223 -0.008 0.000 2.628 2 L HA 0.393 4.733 4.340 0.000 0.000 0.274 2 L C -1.666 175.199 176.870 -0.008 0.000 1.209 2 L CA -0.718 54.117 54.840 -0.008 0.000 0.930 2 L CB -0.145 41.909 42.059 -0.009 0.000 1.183 2 L HN 0.284 nan 8.230 nan 0.000 0.492 3 P HA 0.160 nan 4.420 nan 0.000 0.262 3 P C -1.213 176.082 177.300 -0.008 0.000 1.199 3 P CA 0.001 63.097 63.100 -0.007 0.000 0.763 3 P CB 0.555 32.252 31.700 -0.005 0.000 0.790 4 V N 0.880 120.789 119.914 -0.009 0.000 2.962 4 V HA 0.718 4.838 4.120 0.000 0.000 0.313 4 V C -0.707 175.381 176.094 -0.009 0.000 1.099 4 V CA -1.025 61.268 62.300 -0.010 0.000 0.971 4 V CB 2.569 34.383 31.823 -0.015 0.000 1.028 4 V HN 0.456 nan 8.190 nan 0.000 0.430 5 M N 3.525 123.120 119.600 -0.009 0.000 2.106 5 M HA 0.517 4.997 4.480 0.000 0.000 0.288 5 M C -0.989 175.306 176.300 -0.008 0.000 0.941 5 M CA -0.466 54.830 55.300 -0.007 0.000 0.934 5 M CB 1.446 34.043 32.600 -0.004 0.000 1.551 5 M HN 0.897 nan 8.290 nan 0.000 0.437 6 N N 3.516 122.211 118.700 -0.008 0.000 2.374 6 N HA 0.031 4.771 4.740 0.000 0.000 0.269 6 N C -0.025 175.483 175.510 -0.003 0.000 1.310 6 N CA 0.506 53.551 53.050 -0.009 0.000 0.877 6 N CB 0.735 39.217 38.487 -0.008 0.000 1.096 6 N HN 0.676 nan 8.380 nan 0.000 0.484 7 T N -0.197 114.356 114.554 -0.002 0.000 2.847 7 T HA 0.478 4.828 4.350 0.000 0.000 0.279 7 T C -2.368 172.338 174.700 0.009 0.000 0.984 7 T CA -1.642 60.461 62.100 0.005 0.000 0.988 7 T CB 0.892 69.765 68.868 0.008 0.000 1.040 7 T HN 0.171 nan 8.240 nan 0.000 0.528 8 P HA 0.335 nan 4.420 nan 0.000 0.268 8 P C 1.098 178.414 177.300 0.026 0.000 1.208 8 P CA 0.831 63.942 63.100 0.017 0.000 0.777 8 P CB 0.071 31.780 31.700 0.016 0.000 0.875 9 G N 0.719 109.537 108.800 0.031 0.000 2.234 9 G HA2 -0.235 3.725 3.960 0.000 0.000 0.235 9 G HA3 -0.235 3.725 3.960 0.000 0.000 0.235 9 G C 0.320 175.250 174.900 0.050 0.000 0.997 9 G CA 0.045 45.174 45.100 0.048 0.000 0.623 9 G HN 0.629 nan 8.290 nan 0.000 0.514 10 S N 1.532 117.249 115.700 0.029 0.000 2.563 10 S HA 0.345 4.815 4.470 0.000 0.000 0.294 10 S C 1.264 175.879 174.600 0.025 0.000 1.279 10 S CA 0.691 58.900 58.200 0.016 0.000 1.069 10 S CB 0.496 63.697 63.200 0.003 0.000 0.828 10 S HN 0.658 nan 8.310 nan 0.000 0.497 11 N N -0.148 118.566 118.700 0.023 0.000 2.936 11 N HA -0.186 4.554 4.740 0.000 0.000 0.236 11 N C 0.227 175.779 175.510 0.071 0.000 0.930 11 N CA 1.463 54.534 53.050 0.035 0.000 0.966 11 N CB -0.972 37.529 38.487 0.023 0.000 1.090 11 N HN 0.954 nan 8.380 nan 0.000 0.592 12 Q N 0.100 119.954 119.800 0.090 0.000 2.394 12 Q HA 0.181 4.521 4.340 0.000 0.000 0.248 12 Q C -0.636 175.490 176.000 0.210 0.000 0.992 12 Q CA -0.145 55.729 55.803 0.118 0.000 0.888 12 Q CB 0.663 29.454 28.738 0.089 0.000 1.257 12 Q HN 0.264 nan 8.270 nan 0.000 0.462 13 Y N 3.502 123.829 120.300 0.046 0.000 2.402 13 Y HA 0.373 4.923 4.550 0.000 0.000 0.332 13 Y C -1.729 174.192 175.900 0.036 0.000 0.960 13 Y CA -2.023 56.108 58.100 0.051 0.000 1.228 13 Y CB 0.829 39.310 38.460 0.035 0.000 1.120 13 Y HN 0.686 nan 8.280 nan 0.000 0.491 14 L N 7.026 128.261 121.223 0.021 0.000 2.264 14 L HA 0.353 4.693 4.340 0.000 0.000 0.289 14 L C 1.189 177.886 176.870 -0.289 0.000 1.044 14 L CA 0.331 55.062 54.840 -0.180 0.000 0.807 14 L CB 1.027 43.057 42.059 -0.048 0.000 1.192 14 L HN 0.775 nan 8.230 nan 0.000 0.425 15 T N 1.192 115.462 114.554 -0.473 0.000 2.929 15 T HA -0.065 4.285 4.350 0.000 0.000 0.271 15 T C 1.228 175.882 174.700 -0.076 0.000 1.085 15 T CA 0.954 62.882 62.100 -0.287 0.000 1.125 15 T CB -0.269 68.435 68.868 -0.272 0.000 0.874 15 T HN 0.676 nan 8.240 nan 0.000 0.494 16 A N 2.054 124.813 122.820 -0.100 0.000 2.275 16 A HA 0.244 4.564 4.320 0.000 0.000 0.212 16 A C 0.879 178.398 177.584 -0.109 0.000 1.201 16 A CA 0.014 52.002 52.037 -0.083 0.000 0.843 16 A CB -0.447 18.501 19.000 -0.085 0.000 0.873 16 A HN 0.754 nan 8.150 nan 0.000 0.492 17 D N -0.431 119.896 120.400 -0.122 0.000 2.363 17 D HA 0.055 4.695 4.640 0.000 0.000 0.240 17 D C -0.290 175.803 176.300 -0.346 0.000 1.236 17 D CA -0.213 53.606 54.000 -0.300 0.000 0.927 17 D CB 0.343 40.948 40.800 -0.326 0.000 1.150 17 D HN 0.024 nan 8.370 nan 0.000 0.458 18 N N -0.023 118.311 118.700 -0.609 0.000 2.733 18 N HA 0.195 4.935 4.740 0.000 0.000 0.271 18 N C -2.000 173.332 175.510 -0.297 0.000 1.720 18 N CA -0.517 52.328 53.050 -0.342 0.000 0.803 18 N CB -0.356 38.003 38.487 -0.215 0.000 1.208 18 N HN 0.174 nan 8.380 nan 0.000 0.498 19 F N 0.005 119.968 119.950 0.021 0.000 2.541 19 F HA 0.528 5.055 4.527 -0.000 0.000 0.331 19 F C 1.148 176.950 175.800 0.003 0.000 1.057 19 F CA -0.712 57.295 58.000 0.012 0.000 0.975 19 F CB 0.943 39.951 39.000 0.013 0.000 1.246 19 F HN 0.074 nan 8.300 nan 0.000 0.484 20 Q N 0.359 120.298 119.800 0.232 0.000 2.382 20 Q HA 0.597 4.937 4.340 0.000 0.000 0.229 20 Q C -0.614 175.432 176.000 0.077 0.000 1.006 20 Q CA -0.447 55.421 55.803 0.108 0.000 0.916 20 Q CB 1.448 30.226 28.738 0.067 0.000 1.235 20 Q HN 0.738 nan 8.270 nan 0.000 0.512 21 S N -0.583 115.140 115.700 0.039 0.000 2.588 21 S HA 0.606 5.076 4.470 0.000 0.000 0.269 21 S C -2.794 171.806 174.600 0.001 0.000 1.157 21 S CA -1.376 56.832 58.200 0.014 0.000 0.824 21 S CB 0.520 63.725 63.200 0.008 0.000 1.126 21 S HN 0.441 nan 8.310 nan 0.000 0.464 22 P HA 0.331 nan 4.420 nan 0.000 0.271 22 P C -0.588 176.705 177.300 -0.012 0.000 1.216 22 P CA -0.344 62.750 63.100 -0.009 0.000 0.771 22 P CB 0.061 31.754 31.700 -0.013 0.000 0.864 23 C N 2.710 122.005 119.300 -0.008 0.000 2.482 23 C HA 0.480 4.940 4.460 0.000 0.000 0.378 23 C C 1.817 176.798 174.990 -0.015 0.000 1.284 23 C CA 0.117 59.126 59.018 -0.014 0.000 1.826 23 C CB -1.070 26.666 27.740 -0.005 0.000 2.473 23 C HN 0.770 nan 8.230 nan 0.000 0.562 24 A N 5.368 128.171 122.820 -0.028 0.000 2.067 24 A HA 0.126 4.446 4.320 0.000 0.000 0.219 24 A C 0.903 178.477 177.584 -0.016 0.000 1.158 24 A CA 1.056 53.078 52.037 -0.025 0.000 0.661 24 A CB -0.173 18.804 19.000 -0.037 0.000 0.801 24 A HN 0.848 nan 8.150 nan 0.000 0.452 25 L N 1.465 122.674 121.223 -0.023 0.000 2.502 25 L HA 0.287 4.627 4.340 0.000 0.000 0.247 25 L C -2.600 174.313 176.870 0.072 0.000 1.180 25 L CA -1.933 52.919 54.840 0.019 0.000 0.956 25 L CB 1.158 43.189 42.059 -0.048 0.000 1.282 25 L HN 0.038 nan 8.230 nan 0.000 0.470 26 P HA 0.015 nan 4.420 nan 0.000 0.267 26 P C 0.290 177.646 177.300 0.094 0.000 1.200 26 P CA 0.197 63.336 63.100 0.065 0.000 0.772 26 P CB 0.526 32.250 31.700 0.040 0.000 0.855 27 E N -0.838 119.412 120.200 0.084 0.000 2.735 27 E HA -0.273 4.077 4.350 0.000 0.000 0.261 27 E C -0.042 176.614 176.600 0.094 0.000 1.137 27 E CA 0.632 57.076 56.400 0.073 0.000 0.754 27 E CB -2.040 27.683 29.700 0.038 0.000 1.352 27 E HN 0.526 nan 8.360 nan 0.000 0.430 28 F N 1.878 121.826 119.950 -0.002 0.000 2.602 28 F HA 0.033 4.560 4.527 0.000 0.000 0.385 28 F C 0.911 176.710 175.800 -0.002 0.000 1.063 28 F CA 0.026 58.025 58.000 -0.002 0.000 1.233 28 F CB 0.464 39.462 39.000 -0.002 0.000 1.067 28 F HN -0.227 nan 8.300 nan 0.000 0.564 29 D N 6.014 126.070 120.400 -0.574 0.000 2.455 29 D HA 0.122 4.762 4.640 0.000 0.000 0.234 29 D C -0.519 175.573 176.300 -0.347 0.000 1.224 29 D CA -0.015 53.756 54.000 -0.382 0.000 0.999 29 D CB 0.195 40.785 40.800 -0.348 0.000 1.072 29 D HN 0.281 nan 8.370 nan 0.000 0.514 30 V N 3.549 123.481 119.914 0.029 0.000 2.673 30 V HA 0.003 4.123 4.120 0.000 0.000 0.303 30 V C 1.087 177.222 176.094 0.068 0.000 1.046 30 V CA 0.049 62.460 62.300 0.185 0.000 1.126 30 V CB 1.131 33.078 31.823 0.206 0.000 0.934 30 V HN 0.497 nan 8.190 nan 0.000 0.487 31 T N 7.915 122.523 114.554 0.091 0.000 2.834 31 T HA 0.208 4.558 4.350 0.000 0.000 0.298 31 T C -1.861 172.864 174.700 0.043 0.000 0.966 31 T CA -0.524 61.603 62.100 0.045 0.000 1.141 31 T CB 0.554 69.451 68.868 0.050 0.000 0.905 31 T HN 0.614 nan 8.240 nan 0.000 0.535 32 P HA 0.231 nan 4.420 nan 0.000 0.268 32 P C -2.346 174.965 177.300 0.018 0.000 1.208 32 P CA -1.191 61.920 63.100 0.019 0.000 0.777 32 P CB -0.506 31.200 31.700 0.009 0.000 0.875 33 P HA 0.296 nan 4.420 nan 0.000 0.274 33 P C -0.184 177.120 177.300 0.007 0.000 1.246 33 P CA -0.176 62.931 63.100 0.011 0.000 0.795 33 P CB 0.420 32.125 31.700 0.009 0.000 1.006 34 I N -2.925 117.648 120.570 0.005 0.000 3.067 34 I HA 0.518 4.688 4.170 0.000 0.000 0.312 34 I C -0.418 175.700 176.117 0.001 0.000 1.073 34 I CA -1.081 60.221 61.300 0.002 0.000 1.016 34 I CB 1.911 39.913 38.000 0.002 0.000 1.227 34 I HN -0.005 nan 8.210 nan 0.000 0.456 35 D N 3.272 123.671 120.400 -0.001 0.000 2.558 35 D HA 0.356 4.996 4.640 0.000 0.000 0.221 35 D C -0.062 176.236 176.300 -0.004 0.000 1.143 35 D CA -0.272 53.727 54.000 -0.003 0.000 1.010 35 D CB -0.277 40.521 40.800 -0.003 0.000 1.068 35 D HN 0.422 nan 8.370 nan 0.000 0.511 36 I N 3.668 124.236 120.570 -0.004 0.000 2.598 36 I HA 0.094 4.264 4.170 0.000 0.000 0.284 36 I C -1.438 174.675 176.117 -0.007 0.000 1.140 36 I CA -1.508 59.789 61.300 -0.005 0.000 1.420 36 I CB 0.324 38.321 38.000 -0.004 0.000 1.387 36 I HN 0.193 nan 8.210 nan 0.000 0.553 37 P HA 0.136 nan 4.420 nan 0.000 0.269 37 P C 0.590 177.883 177.300 -0.012 0.000 1.209 37 P CA 0.119 63.213 63.100 -0.010 0.000 0.776 37 P CB 0.737 32.431 31.700 -0.011 0.000 0.876 38 G N 0.539 109.330 108.800 -0.014 0.000 2.130 38 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 38 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 38 G C 0.038 174.928 174.900 -0.016 0.000 0.999 38 G CA -0.152 44.938 45.100 -0.016 0.000 0.686 38 G HN 0.711 nan 8.290 nan 0.000 0.515 39 E N 0.212 120.403 120.200 -0.014 0.000 2.415 39 E HA 0.393 4.743 4.350 0.000 0.000 0.263 39 E C 0.290 176.880 176.600 -0.016 0.000 0.995 39 E CA -0.244 56.148 56.400 -0.014 0.000 0.915 39 E CB 0.662 30.355 29.700 -0.012 0.000 0.951 39 E HN 0.167 nan 8.360 nan 0.000 0.449 40 V N 5.878 125.782 119.914 -0.017 0.000 2.483 40 V HA 0.190 4.310 4.120 0.000 0.000 0.295 40 V C 0.733 176.817 176.094 -0.016 0.000 1.035 40 V CA -0.581 61.708 62.300 -0.019 0.000 0.896 40 V CB 1.659 33.469 31.823 -0.021 0.000 0.986 40 V HN 0.738 nan 8.190 nan 0.000 0.447 41 K N 2.125 122.515 120.400 -0.016 0.000 2.367 41 K HA 0.266 4.586 4.320 0.000 0.000 0.195 41 K C 0.257 176.850 176.600 -0.011 0.000 1.060 41 K CA 0.128 56.408 56.287 -0.012 0.000 1.022 41 K CB 0.536 33.029 32.500 -0.012 0.000 0.894 41 K HN 0.592 nan 8.250 nan 0.000 0.540 42 N N 0.704 119.396 118.700 -0.013 0.000 2.369 42 N HA 0.125 4.865 4.740 0.000 0.000 0.287 42 N C 0.652 176.154 175.510 -0.013 0.000 1.067 42 N CA -0.111 52.932 53.050 -0.011 0.000 0.888 42 N CB 1.354 39.833 38.487 -0.014 0.000 1.616 42 N HN -0.289 nan 8.380 nan 0.000 0.482 43 M N 1.874 121.472 119.600 -0.004 0.000 2.260 43 M HA -0.094 4.386 4.480 0.000 0.000 0.261 43 M C 1.606 177.896 176.300 -0.016 0.000 1.066 43 M CA 1.232 56.531 55.300 -0.001 0.000 1.082 43 M CB -0.585 32.041 32.600 0.043 0.000 1.388 43 M HN 0.584 nan 8.290 nan 0.000 0.419 44 M N -0.247 119.340 119.600 -0.023 0.000 2.460 44 M HA -0.115 4.365 4.480 0.000 0.000 0.263 44 M C 1.769 178.045 176.300 -0.040 0.000 1.071 44 M CA 1.088 56.377 55.300 -0.019 0.000 1.096 44 M CB -1.134 31.472 32.600 0.011 0.000 1.408 44 M HN 0.363 nan 8.290 nan 0.000 0.463 45 E N 0.410 120.588 120.200 -0.037 0.000 2.085 45 E HA -0.177 4.173 4.350 0.000 0.000 0.194 45 E C 2.098 178.661 176.600 -0.060 0.000 0.994 45 E CA 1.055 57.427 56.400 -0.046 0.000 0.801 45 E CB -0.205 29.473 29.700 -0.037 0.000 0.743 45 E HN 0.484 nan 8.360 nan 0.000 0.453 46 L N 0.393 121.583 121.223 -0.054 0.000 2.093 46 L HA -0.099 4.241 4.340 0.000 0.000 0.208 46 L C 2.590 179.404 176.870 -0.092 0.000 1.085 46 L CA 0.897 55.700 54.840 -0.061 0.000 0.755 46 L CB -0.629 41.404 42.059 -0.043 0.000 0.904 46 L HN 0.122 nan 8.230 nan 0.000 0.435 47 A N 0.019 122.773 122.820 -0.110 0.000 2.125 47 A HA -0.161 4.159 4.320 0.000 0.000 0.219 47 A C 1.987 179.425 177.584 -0.243 0.000 1.156 47 A CA 1.188 53.110 52.037 -0.192 0.000 0.671 47 A CB -0.370 18.494 19.000 -0.227 0.000 0.794 47 A HN 0.494 nan 8.150 nan 0.000 0.459 48 E N -0.615 119.478 120.200 -0.178 0.000 2.489 48 E HA 0.139 4.489 4.350 0.000 0.000 0.193 48 E C -0.369 176.139 176.600 -0.153 0.000 1.057 48 E CA -0.218 56.076 56.400 -0.176 0.000 0.866 48 E CB 0.062 29.688 29.700 -0.124 0.000 0.916 48 E HN 0.640 nan 8.360 nan 0.000 0.500 49 I N 2.229 122.717 120.570 -0.135 0.000 2.441 49 I HA 0.022 4.192 4.170 0.000 0.000 0.287 49 I C 0.235 176.279 176.117 -0.122 0.000 1.049 49 I CA -0.539 60.691 61.300 -0.116 0.000 1.381 49 I CB 0.639 38.586 38.000 -0.089 0.000 1.409 49 I HN -0.203 nan 8.210 nan 0.000 0.523 50 D N 5.087 125.414 120.400 -0.121 0.000 2.412 50 D HA 0.089 4.729 4.640 0.000 0.000 0.257 50 D C 0.163 176.496 176.300 0.055 0.000 1.217 50 D CA 0.447 54.405 54.000 -0.070 0.000 0.897 50 D CB 0.724 41.427 40.800 -0.161 0.000 1.132 50 D HN 0.590 nan 8.370 nan 0.000 0.493 51 T N -0.110 114.489 114.554 0.076 0.000 2.912 51 T HA 0.514 4.864 4.350 0.000 0.000 0.288 51 T C 0.249 174.956 174.700 0.012 0.000 1.030 51 T CA -1.055 61.096 62.100 0.086 0.000 1.020 51 T CB 1.578 70.432 68.868 -0.023 0.000 1.056 51 T HN 0.245 nan 8.240 nan 0.000 0.480 52 M N 2.689 122.166 119.600 -0.204 0.000 2.200 52 M HA 0.409 4.889 4.480 0.000 0.000 0.355 52 M C -0.801 175.299 176.300 -0.332 0.000 1.283 52 M CA -0.594 54.314 55.300 -0.654 0.000 1.124 52 M CB 0.135 32.239 32.600 -0.826 0.000 1.625 52 M HN 0.615 nan 8.290 nan 0.000 0.463 53 I N 7.837 128.170 120.570 -0.396 0.000 2.441 53 I HA 0.207 4.377 4.170 0.000 0.000 0.287 53 I C -1.833 174.203 176.117 -0.135 0.000 1.049 53 I CA -1.778 59.288 61.300 -0.390 0.000 1.381 53 I CB 0.749 38.133 38.000 -1.027 0.000 1.409 53 I HN 0.514 nan 8.210 nan 0.000 0.523 54 P HA 0.142 nan 4.420 nan 0.000 0.231 54 P C 0.331 177.564 177.300 -0.112 0.000 1.811 54 P CA -0.075 62.862 63.100 -0.271 0.000 1.051 54 P CB -0.170 31.318 31.700 -0.354 0.000 1.951 55 F N 0.122 120.070 119.950 -0.004 0.000 2.134 55 F HA -0.116 4.411 4.527 0.000 0.000 0.299 55 F C 1.517 177.311 175.800 -0.010 0.000 1.097 55 F CA 1.485 59.496 58.000 0.019 0.000 1.264 55 F CB -0.349 38.688 39.000 0.061 0.000 1.001 55 F HN 0.129 nan 8.300 nan 0.000 0.479 56 D N 0.797 121.299 120.400 0.169 0.000 2.564 56 D HA 0.143 4.783 4.640 0.000 0.000 0.226 56 D C 0.162 176.468 176.300 0.010 0.000 1.149 56 D CA 0.082 54.127 54.000 0.075 0.000 0.994 56 D CB -0.166 40.667 40.800 0.055 0.000 1.029 56 D HN 0.166 nan 8.370 nan 0.000 0.517 57 L N 2.101 123.332 121.223 0.012 0.000 2.862 57 L HA 0.057 4.397 4.340 0.000 0.000 0.240 57 L C 1.195 178.060 176.870 -0.008 0.000 1.283 57 L CA -0.315 54.515 54.840 -0.016 0.000 1.117 57 L CB -0.593 41.462 42.059 -0.007 0.000 1.444 57 L HN 0.190 nan 8.230 nan 0.000 0.456 58 S N -0.348 115.349 115.700 -0.005 0.000 2.569 58 S HA 0.122 4.592 4.470 0.000 0.000 0.274 58 S C 1.594 176.187 174.600 -0.011 0.000 1.353 58 S CA 0.048 58.245 58.200 -0.004 0.000 1.023 58 S CB 1.517 64.715 63.200 -0.003 0.000 0.876 58 S HN 0.351 nan 8.310 nan 0.000 0.540 59 A N 2.227 125.041 122.820 -0.009 0.000 1.986 59 A HA -0.085 4.235 4.320 0.000 0.000 0.220 59 A C 2.417 179.993 177.584 -0.015 0.000 1.171 59 A CA 2.267 54.297 52.037 -0.012 0.000 0.640 59 A CB -1.814 17.181 19.000 -0.008 0.000 0.811 59 A HN 1.238 nan 8.150 nan 0.000 0.451 60 T N -3.347 111.200 114.554 -0.012 0.000 3.009 60 T HA 0.102 4.452 4.350 0.000 0.000 0.258 60 T C 1.760 176.449 174.700 -0.017 0.000 1.063 60 T CA 1.162 63.255 62.100 -0.013 0.000 1.139 60 T CB -0.062 68.801 68.868 -0.008 0.000 0.890 60 T HN 0.463 nan 8.240 nan 0.000 0.471 61 K N 1.485 121.874 120.400 -0.020 0.000 2.243 61 K HA 0.117 4.437 4.320 0.000 0.000 0.201 61 K C 0.799 177.367 176.600 -0.053 0.000 1.051 61 K CA 0.224 56.494 56.287 -0.029 0.000 0.970 61 K CB 0.065 32.553 32.500 -0.021 0.000 0.755 61 K HN 0.584 nan 8.250 nan 0.000 0.465 62 K N 1.484 121.851 120.400 -0.055 0.000 2.380 62 K HA 0.016 4.336 4.320 0.000 0.000 0.267 62 K C -0.127 176.424 176.600 -0.081 0.000 0.990 62 K CA -0.060 56.180 56.287 -0.079 0.000 0.946 62 K CB 0.208 32.671 32.500 -0.060 0.000 0.937 62 K HN -0.013 nan 8.250 nan 0.000 0.491 63 N N -0.135 118.499 118.700 -0.109 0.000 2.708 63 N HA -0.194 4.546 4.740 0.000 0.000 0.249 63 N C -0.849 174.623 175.510 -0.062 0.000 1.097 63 N CA 1.755 54.750 53.050 -0.091 0.000 0.710 63 N CB -1.544 36.901 38.487 -0.070 0.000 1.032 63 N HN 0.987 nan 8.380 nan 0.000 0.551 64 T N -4.801 109.709 114.554 -0.073 0.000 2.864 64 T HA 0.499 4.849 4.350 0.000 0.000 0.299 64 T C 1.379 176.063 174.700 -0.027 0.000 1.166 64 T CA -0.905 61.175 62.100 -0.032 0.000 1.007 64 T CB 1.570 70.426 68.868 -0.020 0.000 1.219 64 T HN -0.165 nan 8.240 nan 0.000 0.506 65 M N 0.686 120.312 119.600 0.044 0.000 2.195 65 M HA -0.098 4.382 4.480 0.000 0.000 0.260 65 M C 1.955 178.324 176.300 0.115 0.000 1.066 65 M CA 1.537 56.917 55.300 0.133 0.000 1.089 65 M CB -0.987 31.681 32.600 0.113 0.000 1.377 65 M HN 0.754 nan 8.290 nan 0.000 0.411 66 E N 0.466 120.690 120.200 0.040 0.000 2.171 66 E HA -0.218 4.132 4.350 0.000 0.000 0.197 66 E C 1.872 178.472 176.600 -0.000 0.000 0.997 66 E CA 1.553 57.970 56.400 0.029 0.000 0.810 66 E CB -0.518 29.187 29.700 0.009 0.000 0.738 66 E HN 0.719 nan 8.360 nan 0.000 0.467 67 M N -1.341 118.195 119.600 -0.107 0.000 2.346 67 M HA -0.163 4.317 4.480 0.000 0.000 0.263 67 M C 1.308 177.506 176.300 -0.171 0.000 1.064 67 M CA 1.567 56.752 55.300 -0.191 0.000 1.083 67 M CB -0.554 31.832 32.600 -0.358 0.000 1.399 67 M HN -0.055 nan 8.290 nan 0.000 0.435 68 Y N 1.162 121.482 120.300 0.033 0.000 2.544 68 Y HA 0.248 4.798 4.550 0.000 0.000 0.286 68 Y C 0.497 176.449 175.900 0.086 0.000 1.141 68 Y CA 0.208 58.326 58.100 0.031 0.000 1.299 68 Y CB -0.001 38.443 38.460 -0.026 0.000 1.030 68 Y HN 0.235 nan 8.280 nan 0.000 0.543 69 R N 0.417 121.038 120.500 0.202 0.000 2.198 69 R HA 0.415 4.755 4.340 0.000 0.000 0.339 69 R C -1.061 175.309 176.300 0.117 0.000 1.020 69 R CA -0.418 55.772 56.100 0.150 0.000 0.864 69 R CB 1.218 31.578 30.300 0.100 0.000 1.105 69 R HN -0.180 nan 8.270 nan 0.000 0.463 70 V N 4.450 124.431 119.914 0.112 0.000 2.353 70 V HA 0.205 4.325 4.120 0.000 0.000 0.264 70 V C 0.577 176.680 176.094 0.015 0.000 1.049 70 V CA -0.532 61.784 62.300 0.026 0.000 0.896 70 V CB 0.743 32.522 31.823 -0.074 0.000 1.025 70 V HN 0.590 nan 8.190 nan 0.000 0.475 71 R N 4.934 125.441 120.500 0.012 0.000 2.347 71 R HA 0.507 4.847 4.340 0.000 0.000 0.304 71 R C -0.771 175.550 176.300 0.035 0.000 1.072 71 R CA 0.033 56.146 56.100 0.021 0.000 0.980 71 R CB 0.335 30.647 30.300 0.021 0.000 0.986 71 R HN 0.684 nan 8.270 nan 0.000 0.448 72 L N 2.665 123.928 121.223 0.066 0.000 2.319 72 L HA 0.616 4.956 4.340 0.000 0.000 0.267 72 L C -0.193 176.768 176.870 0.152 0.000 1.011 72 L CA -0.887 54.045 54.840 0.154 0.000 0.818 72 L CB 2.066 44.229 42.059 0.173 0.000 1.316 72 L HN 0.803 nan 8.230 nan 0.000 0.432 73 S N -1.779 114.034 115.700 0.189 0.000 2.651 73 S HA 0.268 4.738 4.470 0.000 0.000 0.279 73 S C -0.333 174.286 174.600 0.032 0.000 1.148 73 S CA -0.714 57.536 58.200 0.084 0.000 0.837 73 S CB 1.828 65.045 63.200 0.029 0.000 1.138 73 S HN 0.730 nan 8.310 nan 0.000 0.478 74 D N 0.616 121.021 120.400 0.008 0.000 2.332 74 D HA 0.006 4.646 4.640 0.000 0.000 0.244 74 D C 0.489 176.736 176.300 -0.089 0.000 1.136 74 D CA -0.268 53.715 54.000 -0.027 0.000 0.884 74 D CB -0.616 40.185 40.800 0.002 0.000 0.906 74 D HN 0.743 nan 8.370 nan 0.000 0.520 75 K N 0.282 120.600 120.400 -0.137 0.000 2.397 75 K HA 0.144 4.464 4.320 0.000 0.000 0.265 75 K C -2.220 174.264 176.600 -0.193 0.000 0.982 75 K CA -1.170 55.024 56.287 -0.156 0.000 0.931 75 K CB -0.549 31.849 32.500 -0.169 0.000 0.943 75 K HN -0.116 nan 8.250 nan 0.000 0.501 76 P HA -0.100 nan 4.420 nan 0.000 0.267 76 P C -0.664 176.552 177.300 -0.139 0.000 1.201 76 P CA 0.163 63.205 63.100 -0.097 0.000 0.775 76 P CB 0.208 31.874 31.700 -0.056 0.000 0.854 77 H N 0.499 119.485 119.070 -0.140 0.000 3.140 77 H HA 0.161 4.717 4.556 0.000 0.000 0.316 77 H C 0.072 175.353 175.328 -0.078 0.000 0.986 77 H CA 1.255 57.233 56.048 -0.116 0.000 1.397 77 H CB 0.064 29.796 29.762 -0.050 0.000 1.377 77 H HN 0.305 nan 8.280 nan 0.000 0.585 78 T N 2.651 116.721 114.554 -0.807 0.000 2.901 78 T HA 0.211 4.561 4.350 0.000 0.000 0.293 78 T C -0.137 174.223 174.700 -0.567 0.000 1.084 78 T CA -0.861 60.927 62.100 -0.519 0.000 1.008 78 T CB 1.141 69.874 68.868 -0.224 0.000 1.170 78 T HN 0.661 nan 8.240 nan 0.000 0.509 79 D N 1.595 121.891 120.400 -0.174 0.000 2.424 79 D HA 0.269 4.909 4.640 0.000 0.000 0.220 79 D C -0.520 175.912 176.300 0.221 0.000 1.150 79 D CA -0.086 53.931 54.000 0.028 0.000 0.831 79 D CB 0.319 41.129 40.800 0.017 0.000 0.981 79 D HN 0.442 nan 8.370 nan 0.000 0.500 80 D N 1.300 121.805 120.400 0.175 0.000 2.225 80 D HA 0.224 4.864 4.640 0.000 0.000 0.249 80 D C -2.246 174.104 176.300 0.083 0.000 1.052 80 D CA -1.562 52.545 54.000 0.179 0.000 0.909 80 D CB 1.605 42.439 40.800 0.055 0.000 1.186 80 D HN -0.052 nan 8.370 nan 0.000 0.431 81 P HA 0.184 nan 4.420 nan 0.000 0.276 81 P C 0.956 177.974 177.300 -0.469 0.000 1.230 81 P CA -0.168 62.458 63.100 -0.791 0.000 0.776 81 P CB 1.021 32.333 31.700 -0.648 0.000 0.888 82 I N 2.113 122.355 120.570 -0.548 0.000 2.252 82 I HA -0.154 4.016 4.170 0.000 0.000 0.245 82 I C 0.972 176.888 176.117 -0.336 0.000 1.102 82 I CA 1.622 62.695 61.300 -0.378 0.000 1.385 82 I CB -0.250 37.453 38.000 -0.495 0.000 1.064 82 I HN 0.339 nan 8.210 nan 0.000 0.414 83 L N -2.927 118.053 121.223 -0.404 0.000 2.469 83 L HA 0.638 4.978 4.340 0.000 0.000 0.256 83 L C -1.384 175.349 176.870 -0.229 0.000 1.006 83 L CA -0.894 53.774 54.840 -0.286 0.000 0.832 83 L CB 1.756 43.597 42.059 -0.363 0.000 1.421 83 L HN -0.289 nan 8.230 nan 0.000 0.410 84 C N 1.983 121.229 119.300 -0.090 0.000 2.481 84 C HA 0.830 5.290 4.460 0.000 0.000 0.324 84 C C -0.526 174.514 174.990 0.084 0.000 1.170 84 C CA -0.555 58.456 59.018 -0.012 0.000 1.361 84 C CB 1.096 28.832 27.740 -0.007 0.000 1.977 84 C HN 0.885 nan 8.230 nan 0.000 0.459 85 L N 2.135 123.439 121.223 0.134 0.000 2.431 85 L HA 0.519 4.859 4.340 0.000 0.000 0.266 85 L C -0.250 176.743 176.870 0.205 0.000 0.978 85 L CA 0.162 55.104 54.840 0.170 0.000 0.822 85 L CB 2.216 44.380 42.059 0.176 0.000 1.310 85 L HN 0.713 nan 8.230 nan 0.000 0.409 86 S N 3.278 119.095 115.700 0.196 0.000 2.545 86 S HA 0.282 4.752 4.470 0.000 0.000 0.275 86 S C -0.135 174.554 174.600 0.147 0.000 1.299 86 S CA -0.402 57.912 58.200 0.190 0.000 1.048 86 S CB 1.060 64.364 63.200 0.174 0.000 0.938 86 S HN 0.420 nan 8.310 nan 0.000 0.496 87 L N 4.775 126.075 121.223 0.127 0.000 2.384 87 L HA 0.261 4.601 4.340 0.000 0.000 0.258 87 L C -0.349 176.637 176.870 0.194 0.000 1.266 87 L CA 0.523 55.465 54.840 0.170 0.000 1.162 87 L CB -0.686 41.496 42.059 0.203 0.000 1.375 87 L HN 0.508 nan 8.230 nan 0.000 0.420 88 S N 4.502 120.290 115.700 0.147 0.000 2.112 88 S HA 0.323 4.793 4.470 0.000 0.000 0.151 88 S C -1.890 172.729 174.600 0.031 0.000 1.723 88 S CA -0.641 57.650 58.200 0.152 0.000 1.263 88 S CB 0.677 63.961 63.200 0.140 0.000 1.194 88 S HN 0.378 nan 8.310 nan 0.000 0.419 89 P HA -0.045 nan 4.420 nan 0.000 0.219 89 P C 1.111 178.296 177.300 -0.191 0.000 1.146 89 P CA 0.842 63.797 63.100 -0.243 0.000 0.808 89 P CB 0.142 31.520 31.700 -0.536 0.000 0.779 90 A N -0.728 122.009 122.820 -0.139 0.000 2.195 90 A HA 0.108 4.428 4.320 0.000 0.000 0.210 90 A C 1.969 179.541 177.584 -0.020 0.000 1.165 90 A CA 1.216 53.207 52.037 -0.077 0.000 0.806 90 A CB -0.480 18.512 19.000 -0.012 0.000 0.847 90 A HN 0.330 nan 8.150 nan 0.000 0.482 91 S N -1.605 114.103 115.700 0.013 0.000 2.727 91 S HA 0.088 4.558 4.470 0.000 0.000 0.249 91 S C 0.409 175.024 174.600 0.025 0.000 1.079 91 S CA 0.058 58.280 58.200 0.036 0.000 0.912 91 S CB -0.445 62.800 63.200 0.075 0.000 0.861 91 S HN 0.408 nan 8.310 nan 0.000 0.484 92 D N 4.360 124.780 120.400 0.034 0.000 2.531 92 D HA 0.067 4.707 4.640 0.000 0.000 0.239 92 D C -1.554 174.751 176.300 0.007 0.000 1.144 92 D CA -0.880 53.145 54.000 0.041 0.000 0.869 92 D CB 1.352 42.189 40.800 0.062 0.000 1.160 92 D HN 0.071 nan 8.370 nan 0.000 0.484 93 P HA -0.089 nan 4.420 nan 0.000 0.220 93 P C 1.031 178.354 177.300 0.037 0.000 1.148 93 P CA 0.983 64.098 63.100 0.026 0.000 0.803 93 P CB 0.220 31.952 31.700 0.053 0.000 0.782 94 R N -1.028 119.485 120.500 0.022 0.000 2.236 94 R HA 0.126 4.466 4.340 0.000 0.000 0.208 94 R C 2.102 178.366 176.300 -0.061 0.000 1.036 94 R CA 0.749 56.841 56.100 -0.013 0.000 1.001 94 R CB -0.394 29.907 30.300 0.001 0.000 0.896 94 R HN 0.255 nan 8.270 nan 0.000 0.464 95 L N -0.886 120.306 121.223 -0.051 0.000 2.500 95 L HA 0.088 4.428 4.340 0.000 0.000 0.219 95 L C 2.146 178.943 176.870 -0.120 0.000 1.057 95 L CA 0.324 55.115 54.840 -0.082 0.000 0.854 95 L CB -0.114 41.913 42.059 -0.053 0.000 1.078 95 L HN 0.149 nan 8.230 nan 0.000 0.480 96 S N -0.781 114.820 115.700 -0.165 0.000 2.420 96 S HA -0.213 4.257 4.470 0.000 0.000 0.237 96 S C 1.598 175.993 174.600 -0.341 0.000 1.023 96 S CA 1.138 59.185 58.200 -0.255 0.000 0.991 96 S CB -0.550 62.488 63.200 -0.270 0.000 0.792 96 S HN 0.470 nan 8.310 nan 0.000 0.488 97 H N 1.806 120.914 119.070 0.063 0.000 2.551 97 H HA 0.242 4.798 4.556 0.000 0.000 0.271 97 H C 1.075 176.416 175.328 0.021 0.000 0.984 97 H CA 0.784 56.873 56.048 0.067 0.000 1.164 97 H CB -0.432 29.368 29.762 0.062 0.000 1.437 97 H HN 0.669 nan 8.280 nan 0.000 0.550 98 T N -1.877 112.699 114.554 0.037 0.000 2.748 98 T HA 0.004 4.354 4.350 0.000 0.000 0.304 98 T C 1.688 176.371 174.700 -0.029 0.000 1.041 98 T CA -0.447 61.643 62.100 -0.016 0.000 1.033 98 T CB 1.256 70.064 68.868 -0.099 0.000 0.995 98 T HN -0.042 nan 8.240 nan 0.000 0.536 99 M N 1.057 120.632 119.600 -0.042 0.000 2.108 99 M HA 0.012 4.492 4.480 0.000 0.000 0.261 99 M C 1.857 178.114 176.300 -0.071 0.000 1.066 99 M CA 1.399 56.675 55.300 -0.040 0.000 1.107 99 M CB -1.546 31.026 32.600 -0.047 0.000 1.356 99 M HN 0.759 nan 8.290 nan 0.000 0.406 100 L N -0.065 121.076 121.223 -0.137 0.000 2.012 100 L HA -0.045 4.295 4.340 0.000 0.000 0.210 100 L C 2.196 178.977 176.870 -0.148 0.000 1.073 100 L CA 2.406 57.131 54.840 -0.190 0.000 0.748 100 L CB -1.425 40.444 42.059 -0.317 0.000 0.891 100 L HN 0.414 nan 8.230 nan 0.000 0.431 101 G N -1.272 107.438 108.800 -0.150 0.000 2.421 101 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 101 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 101 G C 1.410 176.222 174.900 -0.147 0.000 1.171 101 G CA 0.700 45.708 45.100 -0.153 0.000 0.775 101 G HN 0.425 nan 8.290 nan 0.000 0.543 102 E N 0.588 120.729 120.200 -0.099 0.000 2.058 102 E HA -0.115 4.235 4.350 0.000 0.000 0.194 102 E C 2.591 179.221 176.600 0.051 0.000 0.997 102 E CA 0.735 57.090 56.400 -0.075 0.000 0.801 102 E CB -0.362 29.360 29.700 0.037 0.000 0.746 102 E HN 0.535 nan 8.360 nan 0.000 0.450 103 I N 0.449 121.082 120.570 0.105 0.000 2.286 103 I HA -0.258 3.912 4.170 0.000 0.000 0.248 103 I C 2.265 178.563 176.117 0.302 0.000 1.115 103 I CA 0.506 61.947 61.300 0.235 0.000 1.392 103 I CB -0.144 37.932 38.000 0.127 0.000 1.065 103 I HN 0.043 nan 8.210 nan 0.000 0.418 104 L N 0.566 121.878 121.223 0.148 0.000 2.191 104 L HA -0.177 4.163 4.340 0.000 0.000 0.212 104 L C 1.899 178.836 176.870 0.112 0.000 1.103 104 L CA 1.622 56.562 54.840 0.166 0.000 0.769 104 L CB -0.819 41.261 42.059 0.034 0.000 0.908 104 L HN 0.286 nan 8.230 nan 0.000 0.438 105 N N -1.643 117.018 118.700 -0.065 0.000 2.521 105 N HA -0.097 4.643 4.740 0.000 0.000 0.188 105 N C 0.660 175.962 175.510 -0.346 0.000 1.146 105 N CA 0.520 53.430 53.050 -0.232 0.000 0.893 105 N CB 0.132 38.300 38.487 -0.533 0.000 0.975 105 N HN 0.424 nan 8.380 nan 0.000 0.451 106 Y N -0.997 119.271 120.300 -0.053 0.000 2.457 106 Y HA 0.192 4.742 4.550 0.000 0.000 0.263 106 Y C -0.166 175.474 175.900 -0.434 0.000 1.164 106 Y CA -0.061 57.911 58.100 -0.213 0.000 1.274 106 Y CB 0.217 38.529 38.460 -0.247 0.000 1.097 106 Y HN -0.064 nan 8.280 nan 0.000 0.523 107 Y N -1.660 118.695 120.300 0.092 0.000 2.536 107 Y HA 0.259 4.809 4.550 0.000 0.000 0.347 107 Y C 1.266 177.171 175.900 0.007 0.000 1.000 107 Y CA -1.005 57.126 58.100 0.052 0.000 1.051 107 Y CB 1.728 40.245 38.460 0.095 0.000 1.259 107 Y HN -0.232 nan 8.280 nan 0.000 0.468 108 T N -0.980 113.596 114.554 0.038 0.000 3.035 108 T HA 0.054 4.404 4.350 0.000 0.000 0.259 108 T C -0.228 174.491 174.700 0.032 0.000 1.078 108 T CA 0.850 62.893 62.100 -0.095 0.000 1.132 108 T CB -0.239 68.388 68.868 -0.402 0.000 0.900 108 T HN 0.526 nan 8.240 nan 0.000 0.480 109 H N -0.023 119.171 119.070 0.206 0.000 2.637 109 H HA 0.493 5.049 4.556 0.000 0.000 0.363 109 H C -0.949 174.622 175.328 0.405 0.000 1.131 109 H CA -1.479 54.704 56.048 0.225 0.000 1.183 109 H CB 1.681 31.431 29.762 -0.020 0.000 1.637 109 H HN 0.318 nan 8.280 nan 0.000 0.531 110 W N 1.555 123.076 121.300 0.369 0.000 2.962 110 W HA 0.857 5.517 4.660 0.000 0.000 0.341 110 W C -1.813 174.533 176.519 -0.288 0.000 1.155 110 W CA -1.271 56.110 57.345 0.059 0.000 1.165 110 W CB 1.272 30.746 29.460 0.024 0.000 1.435 110 W HN 0.720 nan 8.180 nan 0.000 0.546 111 A N 1.401 123.712 122.820 -0.848 0.000 2.606 111 A HA 0.913 5.233 4.320 0.000 0.000 0.293 111 A C -0.211 176.439 177.584 -1.556 0.000 1.082 111 A CA -0.111 50.898 52.037 -1.713 0.000 0.685 111 A CB 0.989 18.687 19.000 -2.171 0.000 1.284 111 A HN 2.311 nan 8.150 nan 0.000 0.408 112 G N -0.465 107.391 108.800 -1.574 0.000 2.423 112 G HA2 0.448 4.409 3.960 0.000 0.000 0.684 112 G HA3 0.448 4.409 3.960 0.000 0.000 0.684 112 G C -0.383 174.670 174.900 0.254 0.000 1.309 112 G CA -0.269 44.479 45.100 -0.587 0.000 0.950 112 G HN 1.561 nan 8.290 nan 0.000 0.587 113 S N -0.419 115.466 115.700 0.308 0.000 2.584 113 S HA 0.754 5.224 4.470 0.000 0.000 0.273 113 S C 0.558 175.338 174.600 0.300 0.000 1.311 113 S CA -0.315 58.090 58.200 0.341 0.000 1.034 113 S CB 1.014 64.336 63.200 0.204 0.000 0.939 113 S HN 0.666 nan 8.310 nan 0.000 0.513 114 L N 1.743 123.060 121.223 0.158 0.000 2.256 114 L HA 0.713 5.053 4.340 0.000 0.000 0.261 114 L C -0.448 176.352 176.870 -0.116 0.000 1.022 114 L CA -1.083 53.704 54.840 -0.088 0.000 0.828 114 L CB 1.356 43.290 42.059 -0.209 0.000 1.374 114 L HN 0.604 nan 8.230 nan 0.000 0.436 115 K N 0.103 120.341 120.400 -0.269 0.000 2.535 115 K HA 0.556 4.876 4.320 0.000 0.000 0.251 115 K C -1.837 174.538 176.600 -0.375 0.000 0.942 115 K CA -0.572 55.603 56.287 -0.187 0.000 0.798 115 K CB 1.801 34.239 32.500 -0.104 0.000 1.267 115 K HN 0.176 nan 8.250 nan 0.000 0.434 116 F N 1.350 121.272 119.950 -0.046 0.000 2.415 116 F HA 0.334 4.861 4.527 0.000 0.000 0.348 116 F C 0.056 175.777 175.800 -0.132 0.000 1.119 116 F CA -0.272 57.669 58.000 -0.098 0.000 1.069 116 F CB 2.266 41.275 39.000 0.014 0.000 1.124 116 F HN 0.431 nan 8.300 nan 0.000 0.472 117 T N 4.410 118.907 114.554 -0.095 0.000 2.807 117 T HA 0.537 4.887 4.350 0.000 0.000 0.279 117 T C -0.874 173.702 174.700 -0.208 0.000 0.993 117 T CA -0.484 61.556 62.100 -0.100 0.000 0.970 117 T CB 0.611 69.420 68.868 -0.098 0.000 0.950 117 T HN 0.135 nan 8.240 nan 0.000 0.441 118 F N 2.264 122.204 119.950 -0.016 0.000 2.450 118 F HA 0.636 5.163 4.527 0.000 0.000 0.332 118 F C -0.185 175.654 175.800 0.065 0.000 1.093 118 F CA -1.213 56.832 58.000 0.075 0.000 1.003 118 F CB 1.417 40.426 39.000 0.015 0.000 1.151 118 F HN 0.264 nan 8.300 nan 0.000 0.474 119 L N 4.652 126.177 121.223 0.504 0.000 2.294 119 L HA 0.456 4.796 4.340 0.000 0.000 0.283 119 L C -1.225 176.000 176.870 0.593 0.000 1.015 119 L CA -0.579 54.546 54.840 0.474 0.000 0.831 119 L CB 0.385 42.690 42.059 0.410 0.000 1.217 119 L HN 0.457 nan 8.230 nan 0.000 0.420 120 F N 5.448 125.718 119.950 0.532 0.000 2.471 120 F HA 0.245 4.772 4.527 0.000 0.000 0.365 120 F C 0.661 176.591 175.800 0.218 0.000 1.095 120 F CA -0.073 58.138 58.000 0.352 0.000 1.174 120 F CB 0.531 39.686 39.000 0.259 0.000 1.105 120 F HN 0.578 nan 8.300 nan 0.000 0.535 121 C N 5.672 124.746 119.300 -0.376 0.000 2.668 121 C HA 0.385 4.845 4.460 0.000 0.000 0.301 121 C C 1.468 176.164 174.990 -0.490 0.000 1.351 121 C CA -0.248 58.590 59.018 -0.299 0.000 1.757 121 C CB -1.529 26.151 27.740 -0.101 0.000 2.179 121 C HN 1.013 nan 8.230 nan 0.000 0.586 122 G N 1.302 109.436 108.800 -1.109 0.000 2.516 122 G HA2 0.413 4.373 3.960 0.000 0.000 0.276 122 G HA3 0.413 4.373 3.960 0.000 0.000 0.276 122 G C 0.278 175.098 174.900 -0.133 0.000 1.390 122 G CA 0.135 44.871 45.100 -0.606 0.000 1.050 122 G HN 0.543 nan 8.290 nan 0.000 0.519 123 S N -0.930 114.797 115.700 0.044 0.000 2.632 123 S HA 0.186 4.656 4.470 0.000 0.000 0.267 123 S C 1.573 176.273 174.600 0.167 0.000 1.276 123 S CA -0.406 57.848 58.200 0.090 0.000 0.998 123 S CB 1.244 64.485 63.200 0.068 0.000 0.953 123 S HN 0.531 nan 8.310 nan 0.000 0.547 124 M N 0.392 120.065 119.600 0.122 0.000 2.149 124 M HA -0.097 4.383 4.480 0.000 0.000 0.261 124 M C 1.371 177.731 176.300 0.100 0.000 1.064 124 M CA 1.690 57.060 55.300 0.117 0.000 1.102 124 M CB -0.637 32.011 32.600 0.079 0.000 1.369 124 M HN 0.690 nan 8.290 nan 0.000 0.408 125 M N 0.144 119.794 119.600 0.084 0.000 2.460 125 M HA 0.027 4.507 4.480 0.000 0.000 0.263 125 M C 0.917 177.259 176.300 0.070 0.000 1.071 125 M CA 0.491 55.829 55.300 0.063 0.000 1.096 125 M CB -1.536 31.094 32.600 0.050 0.000 1.408 125 M HN 0.196 nan 8.290 nan 0.000 0.463 126 A N 1.469 124.364 122.820 0.125 0.000 2.409 126 A HA 0.401 4.721 4.320 0.000 0.000 0.262 126 A C 0.676 178.263 177.584 0.005 0.000 1.113 126 A CA -0.202 51.915 52.037 0.135 0.000 0.790 126 A CB -0.038 19.165 19.000 0.338 0.000 1.046 126 A HN 0.470 nan 8.150 nan 0.000 0.496 127 T N -0.308 114.205 114.554 -0.068 0.000 2.942 127 T HA 0.887 5.237 4.350 0.000 0.000 0.289 127 T C -0.086 174.472 174.700 -0.236 0.000 1.044 127 T CA -0.214 61.781 62.100 -0.175 0.000 1.023 127 T CB 1.995 70.801 68.868 -0.103 0.000 1.123 127 T HN 2.044 nan 8.240 nan 0.000 0.512 128 G N 0.555 109.170 108.800 -0.307 0.000 2.442 128 G HA2 0.500 4.460 3.960 0.000 0.000 0.296 128 G HA3 0.500 4.460 3.960 0.000 0.000 0.296 128 G C -2.041 172.673 174.900 -0.311 0.000 1.564 128 G CA -1.059 43.873 45.100 -0.281 0.000 0.828 128 G HN 0.764 nan 8.290 nan 0.000 0.571 129 K N 0.964 121.256 120.400 -0.180 0.000 2.358 129 K HA 0.626 4.946 4.320 0.000 0.000 0.260 129 K C -0.467 176.070 176.600 -0.105 0.000 0.956 129 K CA -0.544 55.652 56.287 -0.153 0.000 0.834 129 K CB 2.076 34.543 32.500 -0.055 0.000 1.102 129 K HN 0.353 nan 8.250 nan 0.000 0.431 130 L N 3.291 124.428 121.223 -0.144 0.000 2.322 130 L HA 0.585 4.925 4.340 0.000 0.000 0.269 130 L C -0.647 176.281 176.870 0.096 0.000 1.012 130 L CA -1.232 53.573 54.840 -0.058 0.000 0.815 130 L CB 1.449 43.402 42.059 -0.177 0.000 1.295 130 L HN 0.443 nan 8.230 nan 0.000 0.438 131 L N 2.201 123.496 121.223 0.120 0.000 2.298 131 L HA 0.537 4.877 4.340 0.000 0.000 0.284 131 L C -0.960 176.020 176.870 0.183 0.000 1.013 131 L CA -0.553 54.395 54.840 0.181 0.000 0.824 131 L CB 1.554 43.702 42.059 0.148 0.000 1.221 131 L HN 0.294 nan 8.230 nan 0.000 0.418 132 V N 3.955 123.986 119.914 0.195 0.000 2.394 132 V HA 0.462 4.582 4.120 0.000 0.000 0.282 132 V C 0.102 176.341 176.094 0.241 0.000 1.031 132 V CA -0.286 62.106 62.300 0.154 0.000 0.881 132 V CB 1.431 33.344 31.823 0.151 0.000 0.982 132 V HN 0.789 nan 8.190 nan 0.000 0.451 133 S N 3.855 119.696 115.700 0.235 0.000 2.513 133 S HA 0.719 5.189 4.470 0.000 0.000 0.299 133 S C -1.610 173.179 174.600 0.314 0.000 1.087 133 S CA -0.478 57.886 58.200 0.272 0.000 1.012 133 S CB 1.247 64.590 63.200 0.238 0.000 1.044 133 S HN 0.651 nan 8.310 nan 0.000 0.485 134 Y N 3.206 123.612 120.300 0.176 0.000 2.329 134 Y HA 0.660 5.210 4.550 0.000 0.000 0.328 134 Y C -0.690 175.300 175.900 0.149 0.000 0.992 134 Y CA -1.184 57.010 58.100 0.158 0.000 1.151 134 Y CB 1.175 39.733 38.460 0.163 0.000 1.150 134 Y HN 0.746 nan 8.280 nan 0.000 0.450 135 A N 9.218 131.932 122.820 -0.177 0.000 2.322 135 A HA 0.632 4.952 4.320 0.000 0.000 0.327 135 A C -2.704 174.560 177.584 -0.533 0.000 1.394 135 A CA -1.862 50.021 52.037 -0.258 0.000 0.921 135 A CB -0.227 18.820 19.000 0.078 0.000 1.153 135 A HN 0.558 nan 8.150 nan 0.000 0.523 136 P HA 0.079 nan 4.420 nan 0.000 0.267 136 P C -2.376 174.802 177.300 -0.203 0.000 1.195 136 P CA -0.482 62.334 63.100 -0.473 0.000 0.773 136 P CB -0.357 31.139 31.700 -0.341 0.000 0.837 137 P HA 0.118 nan 4.420 nan 0.000 0.272 137 P C 0.935 178.239 177.300 0.006 0.000 1.254 137 P CA 0.595 63.643 63.100 -0.087 0.000 0.795 137 P CB 0.054 31.685 31.700 -0.114 0.000 1.022 138 G N -2.074 106.774 108.800 0.081 0.000 2.218 138 G HA2 0.052 4.012 3.960 0.000 0.000 0.216 138 G HA3 0.052 4.012 3.960 0.000 0.000 0.216 138 G C 0.153 175.095 174.900 0.069 0.000 0.994 138 G CA 0.203 45.338 45.100 0.058 0.000 0.637 138 G HN 0.880 nan 8.290 nan 0.000 0.505 139 A N -0.296 122.585 122.820 0.101 0.000 2.443 139 A HA 0.704 5.024 4.320 0.000 0.000 0.278 139 A C -0.571 177.036 177.584 0.038 0.000 1.252 139 A CA -0.215 51.856 52.037 0.056 0.000 0.816 139 A CB 0.714 19.732 19.000 0.030 0.000 1.369 139 A HN 0.134 nan 8.150 nan 0.000 0.446 140 D N 2.199 122.588 120.400 -0.019 0.000 2.451 140 D HA 0.212 4.852 4.640 0.000 0.000 0.254 140 D C -2.131 174.056 176.300 -0.188 0.000 1.204 140 D CA 0.062 54.012 54.000 -0.084 0.000 0.896 140 D CB 0.157 40.919 40.800 -0.064 0.000 1.136 140 D HN 0.119 nan 8.370 nan 0.000 0.499 141 P HA 0.043 nan 4.420 nan 0.000 0.260 141 P C -2.428 174.688 177.300 -0.307 0.000 1.172 141 P CA -0.837 61.796 63.100 -0.778 0.000 0.760 141 P CB -0.407 30.633 31.700 -1.100 0.000 0.773 142 P HA 0.112 nan 4.420 nan 0.000 0.271 142 P C 0.408 177.768 177.300 0.099 0.000 1.226 142 P CA 0.152 63.251 63.100 -0.003 0.000 0.765 142 P CB 0.578 32.313 31.700 0.057 0.000 0.835 143 K N 1.432 121.883 120.400 0.086 0.000 2.402 143 K HA 0.201 4.521 4.320 0.000 0.000 0.203 143 K C 0.355 177.094 176.600 0.232 0.000 1.077 143 K CA 0.373 56.748 56.287 0.147 0.000 1.051 143 K CB 0.728 33.257 32.500 0.048 0.000 0.907 143 K HN 0.350 nan 8.250 nan 0.000 0.554 144 K N 0.601 121.056 120.400 0.091 0.000 2.371 144 K HA 0.296 4.616 4.320 0.000 0.000 0.251 144 K C 0.677 176.962 176.600 -0.524 0.000 0.934 144 K CA -0.474 55.783 56.287 -0.051 0.000 0.798 144 K CB 2.425 34.890 32.500 -0.059 0.000 1.204 144 K HN -0.193 nan 8.250 nan 0.000 0.427 145 R N 1.650 121.656 120.500 -0.824 0.000 2.139 145 R HA -0.200 4.140 4.340 0.000 0.000 0.243 145 R C 1.515 177.509 176.300 -0.510 0.000 1.145 145 R CA 1.937 57.437 56.100 -1.000 0.000 0.976 145 R CB 0.110 30.100 30.300 -0.516 0.000 0.866 145 R HN 0.502 nan 8.270 nan 0.000 0.449 146 K N 0.060 120.280 120.400 -0.301 0.000 2.074 146 K HA -0.216 4.104 4.320 0.000 0.000 0.209 146 K C 1.733 178.221 176.600 -0.186 0.000 1.048 146 K CA 2.170 58.343 56.287 -0.190 0.000 0.926 146 K CB 0.078 32.505 32.500 -0.120 0.000 0.713 146 K HN 0.151 nan 8.250 nan 0.000 0.444 147 E N -0.484 119.597 120.200 -0.200 0.000 2.060 147 E HA 0.001 4.351 4.350 0.000 0.000 0.189 147 E C 1.771 178.272 176.600 -0.164 0.000 0.974 147 E CA 1.148 57.461 56.400 -0.146 0.000 0.808 147 E CB -0.240 29.397 29.700 -0.105 0.000 0.768 147 E HN 0.358 nan 8.360 nan 0.000 0.453 148 A N 1.516 124.186 122.820 -0.250 0.000 1.940 148 A HA -0.231 4.089 4.320 0.000 0.000 0.219 148 A C 2.221 179.659 177.584 -0.243 0.000 1.176 148 A CA 1.934 53.855 52.037 -0.193 0.000 0.631 148 A CB -0.767 18.070 19.000 -0.272 0.000 0.814 148 A HN 0.415 nan 8.150 nan 0.000 0.446 149 M N -0.511 118.865 119.600 -0.374 0.000 2.144 149 M HA -0.160 4.320 4.480 0.000 0.000 0.260 149 M C 1.546 177.662 176.300 -0.306 0.000 1.067 149 M CA 1.978 56.963 55.300 -0.524 0.000 1.095 149 M CB -0.416 31.973 32.600 -0.352 0.000 1.365 149 M HN 0.340 nan 8.290 nan 0.000 0.406 150 L N 0.514 121.652 121.223 -0.143 0.000 2.376 150 L HA 0.104 4.444 4.340 0.000 0.000 0.219 150 L C 1.610 178.487 176.870 0.013 0.000 1.133 150 L CA 0.228 55.043 54.840 -0.042 0.000 0.816 150 L CB -0.811 41.219 42.059 -0.049 0.000 0.933 150 L HN 0.451 nan 8.230 nan 0.000 0.449 151 G N -1.163 107.648 108.800 0.018 0.000 2.568 151 G HA2 0.261 4.221 3.960 0.000 0.000 0.293 151 G HA3 0.261 4.221 3.960 0.000 0.000 0.293 151 G C -0.478 174.526 174.900 0.174 0.000 1.347 151 G CA -0.382 44.744 45.100 0.043 0.000 1.039 151 G HN -0.108 nan 8.290 nan 0.000 0.523 152 T N 1.397 116.028 114.554 0.127 0.000 2.867 152 T HA 0.364 4.714 4.350 0.000 0.000 0.297 152 T C -0.034 174.850 174.700 0.308 0.000 0.989 152 T CA 0.589 62.807 62.100 0.198 0.000 1.159 152 T CB -0.281 68.735 68.868 0.248 0.000 0.928 152 T HN 0.715 nan 8.240 nan 0.000 0.538 153 H N -0.243 118.901 119.070 0.123 0.000 3.014 153 H HA 0.631 5.187 4.556 0.000 0.000 0.337 153 H C -1.942 173.459 175.328 0.122 0.000 1.320 153 H CA -1.039 55.088 56.048 0.132 0.000 1.128 153 H CB 0.667 30.491 29.762 0.103 0.000 1.862 153 H HN 0.330 nan 8.280 nan 0.000 0.536 154 V N 2.150 122.182 119.914 0.197 0.000 2.588 154 V HA 0.331 4.451 4.120 0.000 0.000 0.304 154 V C 0.220 176.455 176.094 0.236 0.000 1.042 154 V CA -0.697 61.685 62.300 0.137 0.000 0.877 154 V CB 1.812 33.716 31.823 0.135 0.000 0.996 154 V HN 0.597 nan 8.190 nan 0.000 0.425 155 I N 4.220 124.914 120.570 0.207 0.000 2.306 155 I HA 0.236 4.406 4.170 0.000 0.000 0.288 155 I C -0.760 175.506 176.117 0.248 0.000 1.036 155 I CA -0.197 61.237 61.300 0.223 0.000 1.221 155 I CB 0.777 38.883 38.000 0.176 0.000 1.385 155 I HN 0.694 nan 8.210 nan 0.000 0.472 156 W N 8.268 129.597 121.300 0.048 0.000 2.387 156 W HA 0.227 4.887 4.660 0.000 0.000 0.310 156 W C -0.268 176.251 176.519 -0.001 0.000 1.181 156 W CA -1.016 56.347 57.345 0.031 0.000 1.333 156 W CB 0.413 29.892 29.460 0.032 0.000 1.286 156 W HN 0.395 nan 8.180 nan 0.000 0.455 157 D N 6.110 126.666 120.400 0.259 0.000 2.347 157 D HA 0.205 4.845 4.640 0.000 0.000 0.235 157 D C 0.157 176.409 176.300 -0.080 0.000 1.149 157 D CA -0.181 53.821 54.000 0.004 0.000 0.850 157 D CB 0.406 41.235 40.800 0.048 0.000 1.061 157 D HN 0.312 nan 8.370 nan 0.000 0.487 158 I N 3.516 123.829 120.570 -0.429 0.000 2.618 158 I HA 0.399 4.569 4.170 0.000 0.000 0.284 158 I C 1.393 177.414 176.117 -0.159 0.000 1.146 158 I CA 0.479 61.528 61.300 -0.419 0.000 1.425 158 I CB 0.743 38.213 38.000 -0.883 0.000 1.383 158 I HN 0.546 nan 8.210 nan 0.000 0.562 159 G N 4.436 113.229 108.800 -0.011 0.000 2.474 159 G HA2 0.207 4.167 3.960 0.000 0.000 0.234 159 G HA3 0.207 4.167 3.960 0.000 0.000 0.234 159 G C 0.276 175.232 174.900 0.093 0.000 1.204 159 G CA -0.714 44.405 45.100 0.032 0.000 0.939 159 G HN 0.401 nan 8.290 nan 0.000 0.491 160 L N 0.420 121.692 121.223 0.081 0.000 2.042 160 L HA -0.005 4.335 4.340 0.000 0.000 0.210 160 L C 0.913 177.845 176.870 0.104 0.000 1.076 160 L CA 0.992 55.883 54.840 0.086 0.000 0.749 160 L CB -0.491 41.606 42.059 0.063 0.000 0.893 160 L HN 0.321 nan 8.230 nan 0.000 0.432 161 Q N 0.835 120.700 119.800 0.109 0.000 2.324 161 Q HA 0.033 4.373 4.340 0.000 0.000 0.257 161 Q C 1.385 177.495 176.000 0.183 0.000 1.080 161 Q CA 0.320 56.190 55.803 0.112 0.000 0.907 161 Q CB 1.081 29.872 28.738 0.089 0.000 1.274 161 Q HN 0.319 nan 8.270 nan 0.000 0.434 162 S N 0.980 116.788 115.700 0.180 0.000 2.419 162 S HA -0.041 4.429 4.470 0.000 0.000 0.233 162 S C 0.709 175.532 174.600 0.371 0.000 1.016 162 S CA 0.407 58.772 58.200 0.275 0.000 0.974 162 S CB 0.304 63.634 63.200 0.217 0.000 0.786 162 S HN 0.357 nan 8.310 nan 0.000 0.492 163 S N -0.371 115.439 115.700 0.183 0.000 2.607 163 S HA 0.708 5.178 4.470 0.000 0.000 0.303 163 S C -0.778 173.666 174.600 -0.260 0.000 1.086 163 S CA -0.775 57.427 58.200 0.003 0.000 0.995 163 S CB 1.692 64.868 63.200 -0.040 0.000 1.084 163 S HN 0.534 nan 8.310 nan 0.000 0.507 164 C N 1.736 120.630 119.300 -0.676 0.000 2.698 164 C HA 0.777 5.237 4.460 0.000 0.000 0.309 164 C C -0.530 174.261 174.990 -0.333 0.000 1.186 164 C CA -0.165 58.465 59.018 -0.647 0.000 1.474 164 C CB 0.995 27.968 27.740 -1.279 0.000 2.020 164 C HN 0.893 nan 8.230 nan 0.000 0.474 165 T N 5.826 120.290 114.554 -0.149 0.000 2.779 165 T HA 0.450 4.800 4.350 0.000 0.000 0.280 165 T C -0.492 174.238 174.700 0.052 0.000 0.987 165 T CA -0.171 61.912 62.100 -0.028 0.000 0.966 165 T CB 1.225 70.070 68.868 -0.038 0.000 0.933 165 T HN 0.777 nan 8.240 nan 0.000 0.442 166 M N 4.272 123.964 119.600 0.153 0.000 2.205 166 M HA 0.509 4.989 4.480 0.000 0.000 0.344 166 M C -1.316 175.096 176.300 0.186 0.000 1.085 166 M CA -0.769 54.646 55.300 0.192 0.000 1.001 166 M CB 0.808 33.575 32.600 0.280 0.000 1.626 166 M HN 0.297 nan 8.290 nan 0.000 0.442 167 V N 5.961 125.957 119.914 0.137 0.000 2.406 167 V HA 0.203 4.323 4.120 0.000 0.000 0.272 167 V C -0.062 176.117 176.094 0.142 0.000 1.043 167 V CA -0.711 61.656 62.300 0.111 0.000 0.915 167 V CB 1.042 32.913 31.823 0.080 0.000 0.988 167 V HN 0.646 nan 8.190 nan 0.000 0.466 168 V N 9.129 129.106 119.914 0.105 0.000 2.370 168 V HA 0.186 4.306 4.120 0.000 0.000 0.257 168 V C -1.884 174.255 176.094 0.075 0.000 1.064 168 V CA -1.351 60.930 62.300 -0.032 0.000 0.975 168 V CB 0.576 32.288 31.823 -0.185 0.000 1.067 168 V HN 0.751 nan 8.190 nan 0.000 0.485 169 P HA -0.030 nan 4.420 nan 0.000 0.275 169 P C 0.026 177.496 177.300 0.282 0.000 1.228 169 P CA -0.541 62.690 63.100 0.217 0.000 0.786 169 P CB 0.594 32.412 31.700 0.196 0.000 0.927 170 W N 5.519 126.868 121.300 0.082 0.000 2.712 170 W HA 0.168 4.828 4.660 0.000 0.000 0.345 170 W C -1.414 175.126 176.519 0.035 0.000 1.424 170 W CA 0.113 57.482 57.345 0.040 0.000 1.375 170 W CB -0.233 29.207 29.460 -0.033 0.000 1.483 170 W HN 0.241 nan 8.180 nan 0.000 0.561 171 I N 6.620 126.997 120.570 -0.322 0.000 2.493 171 I HA 0.129 4.299 4.170 0.000 0.000 0.279 171 I C -0.198 175.529 176.117 -0.650 0.000 1.045 171 I CA -0.210 60.842 61.300 -0.412 0.000 1.106 171 I CB 1.545 39.491 38.000 -0.089 0.000 1.216 171 I HN 0.181 nan 8.210 nan 0.000 0.459 172 S N 3.646 118.774 115.700 -0.954 0.000 2.556 172 S HA 0.370 4.840 4.470 0.000 0.000 0.271 172 S C 0.502 174.768 174.600 -0.556 0.000 1.135 172 S CA -0.729 56.944 58.200 -0.879 0.000 0.858 172 S CB 1.394 63.679 63.200 -1.525 0.000 1.114 172 S HN 0.669 nan 8.310 nan 0.000 0.468 173 N N 1.723 120.169 118.700 -0.424 0.000 2.173 173 N HA -0.021 4.719 4.740 0.000 0.000 0.184 173 N C 0.786 176.141 175.510 -0.258 0.000 1.025 173 N CA 1.455 54.322 53.050 -0.305 0.000 0.852 173 N CB -1.504 36.796 38.487 -0.311 0.000 0.998 173 N HN 0.717 nan 8.380 nan 0.000 0.427 174 T N -1.914 112.455 114.554 -0.307 0.000 2.904 174 T HA 0.242 4.592 4.350 0.000 0.000 0.290 174 T C 1.393 176.083 174.700 -0.017 0.000 1.018 174 T CA 0.049 62.056 62.100 -0.156 0.000 1.075 174 T CB 1.261 70.031 68.868 -0.163 0.000 0.986 174 T HN 0.379 nan 8.240 nan 0.000 0.523 175 T N -1.491 113.106 114.554 0.072 0.000 2.995 175 T HA 0.066 4.416 4.350 0.000 0.000 0.269 175 T C -0.069 174.689 174.700 0.095 0.000 1.091 175 T CA 0.478 62.670 62.100 0.154 0.000 1.128 175 T CB -0.609 68.331 68.868 0.121 0.000 0.891 175 T HN 0.685 nan 8.240 nan 0.000 0.492 176 Y N 0.322 120.597 120.300 -0.042 0.000 2.504 176 Y HA 0.587 5.137 4.550 0.000 0.000 0.344 176 Y C 0.202 175.971 175.900 -0.218 0.000 1.023 176 Y CA -1.448 56.545 58.100 -0.178 0.000 1.020 176 Y CB 1.810 40.101 38.460 -0.281 0.000 1.282 176 Y HN -0.117 nan 8.280 nan 0.000 0.454 177 R N 1.673 122.036 120.500 -0.228 0.000 2.596 177 R HA 0.413 4.753 4.340 0.000 0.000 0.267 177 R C -0.655 175.664 176.300 0.032 0.000 1.026 177 R CA -1.070 54.880 56.100 -0.250 0.000 1.087 177 R CB 1.008 30.976 30.300 -0.553 0.000 1.132 177 R HN 0.602 nan 8.270 nan 0.000 0.531 178 Q N 0.559 120.469 119.800 0.182 0.000 2.354 178 Q HA 0.078 4.418 4.340 0.000 0.000 0.244 178 Q C 0.476 176.728 176.000 0.420 0.000 0.969 178 Q CA 0.182 56.181 55.803 0.327 0.000 0.885 178 Q CB 1.196 30.089 28.738 0.258 0.000 1.241 178 Q HN 0.682 nan 8.270 nan 0.000 0.461 179 T N -1.602 113.179 114.554 0.379 0.000 3.330 179 T HA 0.376 4.726 4.350 0.000 0.000 0.249 179 T C 0.677 175.500 174.700 0.204 0.000 0.980 179 T CA -0.249 62.049 62.100 0.331 0.000 0.920 179 T CB -0.911 68.111 68.868 0.256 0.000 1.065 179 T HN 0.510 nan 8.240 nan 0.000 0.588 180 I N -3.640 117.052 120.570 0.203 0.000 3.145 180 I HA 0.640 4.810 4.170 0.000 0.000 0.313 180 I C -1.462 174.747 176.117 0.153 0.000 1.122 180 I CA -1.432 59.955 61.300 0.146 0.000 0.987 180 I CB 1.744 39.815 38.000 0.119 0.000 1.236 180 I HN -0.279 nan 8.210 nan 0.000 0.453 181 D N 2.698 123.171 120.400 0.122 0.000 2.401 181 D HA 0.277 4.917 4.640 0.000 0.000 0.254 181 D C -0.972 175.402 176.300 0.125 0.000 1.192 181 D CA 1.086 55.160 54.000 0.122 0.000 0.885 181 D CB 0.704 41.564 40.800 0.100 0.000 1.147 181 D HN 0.578 nan 8.370 nan 0.000 0.478 182 D N 0.240 120.722 120.400 0.138 0.000 2.891 182 D HA 0.142 4.782 4.640 0.000 0.000 0.224 182 D C 0.416 176.800 176.300 0.140 0.000 1.321 182 D CA -0.513 53.573 54.000 0.143 0.000 0.929 182 D CB 1.364 42.264 40.800 0.167 0.000 1.551 182 D HN -0.041 nan 8.370 nan 0.000 0.574 183 S N 2.353 118.137 115.700 0.139 0.000 2.382 183 S HA -0.102 4.368 4.470 0.000 0.000 0.228 183 S C 1.530 176.232 174.600 0.170 0.000 1.027 183 S CA 0.451 58.733 58.200 0.136 0.000 0.991 183 S CB -0.305 62.972 63.200 0.127 0.000 0.823 183 S HN 0.603 nan 8.310 nan 0.000 0.469 184 F N 2.804 122.771 119.950 0.028 0.000 2.126 184 F HA -0.114 4.413 4.527 0.000 0.000 0.299 184 F C 2.144 177.942 175.800 -0.003 0.000 1.096 184 F CA 1.674 59.681 58.000 0.011 0.000 1.255 184 F CB -0.574 38.433 39.000 0.011 0.000 0.997 184 F HN 0.230 nan 8.300 nan 0.000 0.479 185 T N -1.116 113.433 114.554 -0.010 0.000 3.258 185 T HA 0.167 4.517 4.350 0.000 0.000 0.263 185 T C 0.192 174.866 174.700 -0.045 0.000 0.983 185 T CA -0.596 61.426 62.100 -0.129 0.000 0.907 185 T CB -1.009 67.843 68.868 -0.026 0.000 1.096 185 T HN 0.467 nan 8.240 nan 0.000 0.556 186 E N 0.242 120.425 120.200 -0.028 0.000 2.418 186 E HA 0.337 4.688 4.350 0.000 0.000 0.261 186 E C 0.887 177.472 176.600 -0.025 0.000 1.070 186 E CA -0.313 56.091 56.400 0.007 0.000 0.931 186 E CB 0.582 30.282 29.700 0.000 0.000 0.954 186 E HN 0.251 nan 8.360 nan 0.000 0.439 187 G N 1.457 110.280 108.800 0.040 0.000 2.939 187 G HA2 0.449 4.409 3.960 0.000 0.000 0.216 187 G HA3 0.449 4.409 3.960 0.000 0.000 0.216 187 G C 0.694 175.639 174.900 0.076 0.000 1.125 187 G CA 0.284 45.448 45.100 0.106 0.000 0.766 187 G HN 1.029 nan 8.290 nan 0.000 0.541 188 G N -0.738 107.924 108.800 -0.229 0.000 2.500 188 G HA2 0.001 3.961 3.960 0.000 0.000 0.209 188 G HA3 0.001 3.961 3.960 0.000 0.000 0.209 188 G C -1.161 173.352 174.900 -0.645 0.000 1.283 188 G CA -0.716 44.059 45.100 -0.542 0.000 0.960 188 G HN 0.445 nan 8.290 nan 0.000 0.528 189 Y N -0.894 119.557 120.300 0.252 0.000 2.338 189 Y HA 0.701 5.251 4.550 0.000 0.000 0.333 189 Y C 0.246 176.308 175.900 0.271 0.000 0.968 189 Y CA -0.968 57.260 58.100 0.213 0.000 1.123 189 Y CB 1.716 40.248 38.460 0.120 0.000 1.165 189 Y HN 0.536 nan 8.280 nan 0.000 0.452 190 I N 3.493 124.245 120.570 0.302 0.000 2.353 190 I HA 0.564 4.734 4.170 0.000 0.000 0.293 190 I C 0.019 176.207 176.117 0.119 0.000 0.992 190 I CA 0.021 61.415 61.300 0.156 0.000 1.268 190 I CB 1.130 39.043 38.000 -0.145 0.000 1.387 190 I HN 0.691 nan 8.210 nan 0.000 0.478 191 S N 5.035 120.801 115.700 0.111 0.000 2.607 191 S HA 0.882 5.352 4.470 0.000 0.000 0.273 191 S C -1.216 173.352 174.600 -0.053 0.000 1.148 191 S CA -0.794 57.413 58.200 0.012 0.000 0.833 191 S CB 1.786 65.049 63.200 0.105 0.000 1.130 191 S HN 0.206 nan 8.310 nan 0.000 0.470 192 V N 1.823 121.539 119.914 -0.330 0.000 2.709 192 V HA 0.728 4.848 4.120 0.000 0.000 0.308 192 V C -1.487 174.253 176.094 -0.590 0.000 1.062 192 V CA -0.473 61.621 62.300 -0.343 0.000 0.901 192 V CB 1.286 32.803 31.823 -0.509 0.000 1.003 192 V HN 0.876 nan 8.190 nan 0.000 0.425 193 F N 1.618 121.462 119.950 -0.176 0.000 2.620 193 F HA 0.609 5.136 4.527 0.000 0.000 0.320 193 F C -0.480 175.216 175.800 -0.173 0.000 1.069 193 F CA -1.125 56.790 58.000 -0.141 0.000 0.953 193 F CB 1.428 40.408 39.000 -0.032 0.000 1.322 193 F HN 0.325 nan 8.300 nan 0.000 0.479 194 Y N 1.386 121.776 120.300 0.150 0.000 2.436 194 Y HA 0.135 4.685 4.550 0.000 0.000 0.336 194 Y C 1.300 177.336 175.900 0.228 0.000 1.049 194 Y CA 0.161 58.331 58.100 0.117 0.000 1.294 194 Y CB 0.816 39.316 38.460 0.067 0.000 1.179 194 Y HN 0.558 nan 8.280 nan 0.000 0.520 195 Q N 2.024 121.980 119.800 0.260 0.000 2.089 195 Q HA -0.058 4.282 4.340 0.000 0.000 0.195 195 Q C 1.401 177.445 176.000 0.074 0.000 0.963 195 Q CA 2.083 57.984 55.803 0.164 0.000 0.834 195 Q CB 0.101 28.889 28.738 0.082 0.000 0.906 195 Q HN 0.847 nan 8.270 nan 0.000 0.452 196 T N -1.966 112.639 114.554 0.084 0.000 2.818 196 T HA 0.436 4.786 4.350 0.000 0.000 0.177 196 T C 0.125 174.923 174.700 0.163 0.000 0.760 196 T CA -0.038 62.068 62.100 0.010 0.000 1.490 196 T CB 0.091 68.944 68.868 -0.025 0.000 2.555 196 T HN 0.393 nan 8.240 nan 0.000 0.410 197 R N -0.727 119.834 120.500 0.101 0.000 2.728 197 R HA 0.528 4.868 4.340 0.000 0.000 0.274 197 R C -1.703 174.626 176.300 0.049 0.000 1.032 197 R CA -1.019 55.120 56.100 0.065 0.000 0.866 197 R CB 0.594 30.870 30.300 -0.040 0.000 1.263 197 R HN 0.288 nan 8.270 nan 0.000 0.475 198 I N 2.429 123.036 120.570 0.062 0.000 2.471 198 I HA 0.224 4.394 4.170 0.000 0.000 0.286 198 I C -0.058 176.066 176.117 0.012 0.000 1.079 198 I CA -0.416 60.914 61.300 0.051 0.000 1.398 198 I CB 1.113 39.201 38.000 0.147 0.000 1.403 198 I HN 0.376 nan 8.210 nan 0.000 0.530 199 V N 7.347 127.259 119.914 -0.002 0.000 2.604 199 V HA 0.608 4.728 4.120 0.000 0.000 0.305 199 V C -0.011 176.091 176.094 0.014 0.000 1.043 199 V CA -0.709 61.590 62.300 -0.002 0.000 0.888 199 V CB 2.331 34.145 31.823 -0.016 0.000 0.995 199 V HN 0.580 nan 8.190 nan 0.000 0.429 200 V N 2.854 122.780 119.914 0.020 0.000 3.040 200 V HA 0.840 4.960 4.120 0.000 0.000 0.312 200 V C -2.584 173.521 176.094 0.019 0.000 1.115 200 V CA -1.743 60.575 62.300 0.030 0.000 0.998 200 V CB 1.757 33.608 31.823 0.046 0.000 1.042 200 V HN 0.709 nan 8.190 nan 0.000 0.433 201 P HA 0.532 nan 4.420 nan 0.000 0.312 201 P C -0.160 177.148 177.300 0.013 0.000 1.308 201 P CA -0.791 62.318 63.100 0.013 0.000 0.743 201 P CB 0.538 32.247 31.700 0.014 0.000 1.364 202 L N -1.300 119.929 121.223 0.010 0.000 2.470 202 L HA 0.096 4.436 4.340 0.000 0.000 0.243 202 L C 1.049 177.926 176.870 0.012 0.000 1.227 202 L CA -0.232 54.614 54.840 0.010 0.000 0.824 202 L CB -0.600 41.463 42.059 0.007 0.000 1.175 202 L HN 0.433 nan 8.230 nan 0.000 0.503 203 S N -1.595 114.111 115.700 0.011 0.000 3.319 203 S HA -0.184 4.286 4.470 0.000 0.000 0.319 203 S C 0.121 174.730 174.600 0.015 0.000 1.236 203 S CA 1.224 59.431 58.200 0.012 0.000 0.964 203 S CB -1.603 61.604 63.200 0.012 0.000 1.040 203 S HN 0.804 nan 8.310 nan 0.000 0.620 204 T N 2.520 117.085 114.554 0.018 0.000 2.863 204 T HA 0.544 4.894 4.350 0.000 0.000 0.285 204 T C -2.637 172.077 174.700 0.023 0.000 1.009 204 T CA -1.400 60.714 62.100 0.024 0.000 0.989 204 T CB 1.705 70.593 68.868 0.032 0.000 1.004 204 T HN -0.124 nan 8.240 nan 0.000 0.455 205 P HA 0.178 nan 4.420 nan 0.000 0.264 205 P C 0.249 177.565 177.300 0.027 0.000 1.183 205 P CA -0.079 63.033 63.100 0.019 0.000 0.763 205 P CB 0.747 32.454 31.700 0.011 0.000 0.807 206 R N 0.995 121.508 120.500 0.022 0.000 2.312 206 R HA 0.122 4.462 4.340 0.000 0.000 0.205 206 R C 0.410 176.731 176.300 0.034 0.000 0.904 206 R CA 0.321 56.437 56.100 0.027 0.000 1.052 206 R CB 0.375 30.684 30.300 0.014 0.000 1.014 206 R HN 0.619 nan 8.270 nan 0.000 0.503 207 E N 1.355 121.571 120.200 0.027 0.000 2.343 207 E HA 0.442 4.792 4.350 0.000 0.000 0.270 207 E C -0.294 176.309 176.600 0.006 0.000 0.895 207 E CA -0.755 55.662 56.400 0.028 0.000 0.767 207 E CB 2.284 31.996 29.700 0.020 0.000 1.248 207 E HN -0.141 nan 8.360 nan 0.000 0.440 208 M N -0.408 119.190 119.600 -0.004 0.000 3.084 208 M HA 0.512 4.992 4.480 0.000 0.000 0.273 208 M C -2.004 174.259 176.300 -0.063 0.000 1.242 208 M CA -0.829 54.426 55.300 -0.075 0.000 0.819 208 M CB 1.459 33.939 32.600 -0.199 0.000 1.625 208 M HN 0.264 nan 8.290 nan 0.000 0.493 209 D N 1.925 122.262 120.400 -0.105 0.000 2.342 209 D HA 0.773 5.413 4.640 0.000 0.000 0.243 209 D C -0.517 175.758 176.300 -0.042 0.000 1.019 209 D CA -0.249 53.728 54.000 -0.038 0.000 0.864 209 D CB 2.694 43.498 40.800 0.007 0.000 1.315 209 D HN 0.731 nan 8.370 nan 0.000 0.468 210 I N -1.770 118.851 120.570 0.085 0.000 2.607 210 I HA 0.546 4.716 4.170 0.000 0.000 0.305 210 I C -0.904 175.374 176.117 0.268 0.000 0.995 210 I CA -0.904 60.538 61.300 0.237 0.000 1.148 210 I CB 1.547 39.770 38.000 0.372 0.000 1.323 210 I HN 0.042 nan 8.210 nan 0.000 0.461 211 L N 4.293 125.718 121.223 0.337 0.000 2.329 211 L HA 0.769 5.109 4.340 0.000 0.000 0.279 211 L C 0.278 177.321 176.870 0.288 0.000 1.014 211 L CA -0.630 54.364 54.840 0.257 0.000 0.814 211 L CB 1.818 43.986 42.059 0.182 0.000 1.257 211 L HN 0.890 nan 8.230 nan 0.000 0.424 212 G N 1.511 110.400 108.800 0.149 0.000 2.448 212 G HA2 0.760 4.720 3.960 0.000 0.000 0.324 212 G HA3 0.760 4.720 3.960 0.000 0.000 0.324 212 G C -1.503 173.084 174.900 -0.522 0.000 1.203 212 G CA -0.269 44.798 45.100 -0.055 0.000 0.954 212 G HN 0.276 nan 8.290 nan 0.000 0.480 213 F N 0.016 119.818 119.950 -0.245 0.000 2.576 213 F HA 0.668 5.195 4.527 0.000 0.000 0.313 213 F C -0.103 175.504 175.800 -0.322 0.000 1.078 213 F CA -0.999 56.861 58.000 -0.232 0.000 0.921 213 F CB 2.672 41.552 39.000 -0.199 0.000 1.232 213 F HN 0.410 nan 8.300 nan 0.000 0.459 214 V N 2.090 121.880 119.914 -0.207 0.000 2.789 214 V HA 0.892 5.012 4.120 0.000 0.000 0.311 214 V C -1.173 174.708 176.094 -0.356 0.000 1.073 214 V CA -0.270 61.742 62.300 -0.480 0.000 0.921 214 V CB 2.120 33.530 31.823 -0.688 0.000 1.009 214 V HN 0.923 nan 8.190 nan 0.000 0.426 215 S N 4.374 119.819 115.700 -0.424 0.000 2.588 215 S HA 0.889 5.359 4.470 0.000 0.000 0.269 215 S C -0.518 173.816 174.600 -0.442 0.000 1.157 215 S CA -0.272 57.704 58.200 -0.372 0.000 0.824 215 S CB 1.466 64.512 63.200 -0.256 0.000 1.126 215 S HN 1.724 nan 8.310 nan 0.000 0.464 216 A N 0.407 122.931 122.820 -0.494 0.000 2.340 216 A HA 0.635 4.955 4.320 0.000 0.000 0.268 216 A C 0.410 177.837 177.584 -0.261 0.000 1.100 216 A CA -0.544 51.142 52.037 -0.586 0.000 0.803 216 A CB -0.406 18.074 19.000 -0.866 0.000 1.043 216 A HN 1.008 nan 8.150 nan 0.000 0.488 217 C N 0.525 119.758 119.300 -0.113 0.000 2.470 217 C HA 0.185 4.645 4.460 0.000 0.000 0.350 217 C C 2.230 177.230 174.990 0.017 0.000 1.341 217 C CA 0.093 59.096 59.018 -0.025 0.000 2.440 217 C CB 0.197 27.954 27.740 0.030 0.000 2.295 217 C HN 1.061 nan 8.230 nan 0.000 0.645 218 N N 0.781 119.483 118.700 0.004 0.000 2.519 218 N HA -0.161 4.579 4.740 0.000 0.000 0.186 218 N C 0.416 175.933 175.510 0.012 0.000 1.062 218 N CA 1.166 54.218 53.050 0.004 0.000 0.910 218 N CB -0.274 38.207 38.487 -0.010 0.000 0.958 218 N HN 0.830 nan 8.380 nan 0.000 0.445 219 D N -0.578 119.835 120.400 0.023 0.000 2.368 219 D HA -0.026 4.614 4.640 0.000 0.000 0.218 219 D C -0.544 175.714 176.300 -0.070 0.000 1.112 219 D CA -0.609 53.370 54.000 -0.035 0.000 0.834 219 D CB -0.576 40.198 40.800 -0.044 0.000 0.953 219 D HN 0.228 nan 8.370 nan 0.000 0.505 220 F N 2.332 122.199 119.950 -0.138 0.000 2.410 220 F HA 0.455 4.982 4.527 0.000 0.000 0.349 220 F C -0.024 175.696 175.800 -0.134 0.000 1.117 220 F CA -0.607 57.306 58.000 -0.144 0.000 1.104 220 F CB 1.309 40.257 39.000 -0.087 0.000 1.122 220 F HN -0.035 nan 8.300 nan 0.000 0.483 221 S N 5.190 120.617 115.700 -0.456 0.000 2.627 221 S HA 0.891 5.361 4.470 0.000 0.000 0.283 221 S C -1.004 173.497 174.600 -0.164 0.000 1.127 221 S CA -0.523 57.557 58.200 -0.201 0.000 0.863 221 S CB 1.483 64.600 63.200 -0.139 0.000 1.121 221 S HN 0.906 nan 8.310 nan 0.000 0.479 222 V N -1.088 118.790 119.914 -0.060 0.000 3.074 222 V HA 0.985 5.105 4.120 0.000 0.000 0.314 222 V C -0.582 175.452 176.094 -0.100 0.000 1.117 222 V CA -1.183 61.097 62.300 -0.034 0.000 1.014 222 V CB 1.372 33.005 31.823 -0.318 0.000 1.057 222 V HN 1.433 nan 8.190 nan 0.000 0.438 223 R N 1.578 122.076 120.500 -0.003 0.000 2.762 223 R HA 0.723 5.063 4.340 0.000 0.000 0.271 223 R C -0.877 175.517 176.300 0.156 0.000 1.038 223 R CA -1.045 55.077 56.100 0.037 0.000 0.906 223 R CB 1.231 31.425 30.300 -0.177 0.000 1.259 223 R HN 1.044 nan 8.270 nan 0.000 0.457 224 L N 1.311 122.579 121.223 0.074 0.000 3.291 224 L HA -0.174 4.166 4.340 0.000 0.000 0.659 224 L C -0.822 176.039 176.870 -0.015 0.000 1.042 224 L CA -0.147 54.675 54.840 -0.031 0.000 1.256 224 L CB -0.285 41.623 42.059 -0.252 0.000 1.596 224 L HN 0.644 nan 8.230 nan 0.000 0.819 225 L N 5.668 126.849 121.223 -0.070 0.000 2.485 225 L HA 0.382 4.722 4.340 0.000 0.000 0.275 225 L C 0.616 177.348 176.870 -0.231 0.000 1.207 225 L CA 0.897 55.528 54.840 -0.348 0.000 0.855 225 L CB 0.589 42.484 42.059 -0.273 0.000 1.114 225 L HN 0.595 nan 8.230 nan 0.000 0.485 226 R N 2.255 122.613 120.500 -0.237 0.000 2.680 226 R HA 0.462 4.802 4.340 0.000 0.000 0.269 226 R C -1.394 174.851 176.300 -0.091 0.000 1.026 226 R CA -0.952 55.069 56.100 -0.131 0.000 0.889 226 R CB 0.776 31.007 30.300 -0.114 0.000 1.241 226 R HN 0.474 nan 8.270 nan 0.000 0.463 227 D N 1.369 121.727 120.400 -0.070 0.000 2.414 227 D HA 0.034 4.674 4.640 0.000 0.000 0.242 227 D C -0.342 175.838 176.300 -0.200 0.000 1.129 227 D CA 0.635 54.591 54.000 -0.074 0.000 0.885 227 D CB 1.689 42.465 40.800 -0.039 0.000 1.198 227 D HN 0.419 nan 8.370 nan 0.000 0.437 228 T N -0.545 113.784 114.554 -0.376 0.000 2.899 228 T HA 0.154 4.504 4.350 0.000 0.000 0.284 228 T C 1.446 176.067 174.700 -0.132 0.000 1.004 228 T CA -0.460 61.388 62.100 -0.419 0.000 1.043 228 T CB 0.773 69.141 68.868 -0.834 0.000 1.013 228 T HN 0.435 nan 8.240 nan 0.000 0.518 229 T N 0.150 114.710 114.554 0.010 0.000 3.129 229 T HA 0.097 4.447 4.350 0.000 0.000 0.251 229 T C 1.150 175.905 174.700 0.092 0.000 1.117 229 T CA 0.471 62.608 62.100 0.061 0.000 1.034 229 T CB -0.378 68.525 68.868 0.059 0.000 0.968 229 T HN 0.795 nan 8.240 nan 0.000 0.526 230 H N 0.044 119.067 119.070 -0.079 0.000 2.566 230 H HA 0.484 5.040 4.556 0.000 0.000 0.280 230 H C -0.494 174.835 175.328 0.002 0.000 1.042 230 H CA -0.246 55.796 56.048 -0.011 0.000 1.168 230 H CB 0.153 29.917 29.762 0.004 0.000 1.340 230 H HN 0.307 nan 8.280 nan 0.000 0.597 231 I N 1.369 121.987 120.570 0.080 0.000 2.753 231 I HA 0.091 4.261 4.170 0.000 0.000 0.291 231 I C -1.195 174.940 176.117 0.029 0.000 1.425 231 I CA -0.551 60.782 61.300 0.055 0.000 1.039 231 I CB 1.875 39.921 38.000 0.076 0.000 1.349 231 I HN 0.164 nan 8.210 nan 0.000 0.430 232 E N 5.091 125.303 120.200 0.020 0.000 2.450 232 E HA 0.477 4.827 4.350 0.000 0.000 0.272 232 E C -1.437 175.170 176.600 0.013 0.000 0.967 232 E CA -0.880 55.527 56.400 0.013 0.000 0.818 232 E CB 1.926 31.628 29.700 0.004 0.000 1.401 232 E HN 0.492 nan 8.360 nan 0.000 0.450 233 Q N 1.108 120.913 119.800 0.010 0.000 3.394 233 Q HA 0.184 4.524 4.340 0.000 0.000 0.285 233 Q C -1.188 174.815 176.000 0.006 0.000 0.866 233 Q CA -0.606 55.203 55.803 0.009 0.000 0.844 233 Q CB 0.647 29.392 28.738 0.012 0.000 1.472 233 Q HN 0.196 nan 8.270 nan 0.000 0.401 234 K N 1.493 121.895 120.400 0.003 0.000 2.412 234 K HA 0.426 4.746 4.320 0.000 0.000 0.281 234 K C 0.439 177.040 176.600 0.002 0.000 1.027 234 K CA 0.937 57.225 56.287 0.002 0.000 0.989 234 K CB 0.712 33.211 32.500 -0.000 0.000 0.935 234 K HN 0.735 nan 8.250 nan 0.000 0.475 235 A N 0.000 122.821 122.820 0.002 0.000 2.254 235 A HA 0.000 4.320 4.320 0.000 0.000 0.244 235 A CA 0.000 52.039 52.037 0.003 0.000 0.836 235 A CB 0.000 19.001 19.000 0.002 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486