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 2zvq_1_X DATA FIRST_RESID 6 DATA SEQUENCE DVFRRELVDV EGIPLFWSIA EHWSQVESFE ARPDDILIST YPKSGTTWVS DATA SEQUENCE EILDLIYNNG DAEKCKRDAI YKRVPFMELI IPGITNGVEM LNNMPSPRIV DATA SEQUENCE KTHLPVQLLP SSFWKNDCKI IYVARNAKDV VVSYYYFYQM AKIHPEPGTW DATA SEQUENCE EEFLEKFMAG QVSFGPWYDH VKSWWEKRKE YRILYLFYED MKENPKCEIQ DATA SEQUENCE KILKFLEKDI PEEILNKILY HSSFSVMKEN PSANYTTMMK EEMDHSVSPF DATA SEQUENCE MRKGISGDWK NQFTVAQYEK FEEDYVKKME DSTLKFRS 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.204 176.300 -0.160 0.000 2.045 6 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 6 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 7 V N 0.966 120.717 119.914 -0.271 0.000 3.217 7 V HA 0.338 4.456 4.120 -0.003 0.000 0.264 7 V C 0.766 176.700 176.094 -0.267 0.000 1.135 7 V CA 0.756 62.921 62.300 -0.225 0.000 1.142 7 V CB -1.100 30.571 31.823 -0.253 0.000 0.754 7 V HN 0.267 nan 8.190 nan 0.000 0.484 8 F N -0.042 119.943 119.950 0.057 0.000 2.408 8 F HA 0.767 5.292 4.527 -0.003 0.000 0.325 8 F C 1.374 177.165 175.800 -0.014 0.000 1.082 8 F CA -1.223 56.780 58.000 0.004 0.000 1.032 8 F CB 0.622 39.602 39.000 -0.033 0.000 1.259 8 F HN -0.168 nan 8.300 nan 0.000 0.503 9 R N 0.077 120.693 120.500 0.194 0.000 3.875 9 R HA -0.183 4.155 4.340 -0.003 0.000 0.321 9 R C -0.387 175.958 176.300 0.076 0.000 1.196 9 R CA 0.299 56.465 56.100 0.111 0.000 0.868 9 R CB -1.811 28.544 30.300 0.091 0.000 1.333 9 R HN 0.706 nan 8.270 nan 0.000 0.522 10 R N 1.308 121.850 120.500 0.070 0.000 2.637 10 R HA 0.183 4.521 4.340 -0.003 0.000 0.269 10 R C 0.645 177.006 176.300 0.102 0.000 1.089 10 R CA -0.708 55.403 56.100 0.018 0.000 1.177 10 R CB 0.614 30.833 30.300 -0.134 0.000 1.091 10 R HN -0.042 nan 8.270 nan 0.000 0.540 11 E N 1.653 121.895 120.200 0.069 0.000 2.398 11 E HA 0.028 4.376 4.350 -0.003 0.000 0.263 11 E C 0.256 176.947 176.600 0.151 0.000 1.046 11 E CA -0.003 56.460 56.400 0.104 0.000 0.908 11 E CB 0.466 30.204 29.700 0.063 0.000 0.963 11 E HN 0.299 nan 8.360 nan 0.000 0.431 12 L N 1.042 122.358 121.223 0.154 0.000 2.473 12 L HA 0.132 4.470 4.340 -0.003 0.000 0.268 12 L C 0.167 177.088 176.870 0.086 0.000 1.215 12 L CA -0.321 54.599 54.840 0.133 0.000 0.823 12 L CB 0.339 42.453 42.059 0.091 0.000 1.099 12 L HN 0.131 nan 8.230 nan 0.000 0.483 13 V N 0.760 120.707 119.914 0.055 0.000 2.540 13 V HA 0.166 4.284 4.120 -0.003 0.000 0.302 13 V C -0.177 175.887 176.094 -0.050 0.000 1.035 13 V CA -0.818 61.498 62.300 0.026 0.000 0.873 13 V CB 1.775 33.642 31.823 0.072 0.000 0.992 13 V HN 0.717 nan 8.190 nan 0.000 0.428 14 D N 3.175 123.544 120.400 -0.052 0.000 2.425 14 D HA 0.186 4.824 4.640 -0.003 0.000 0.247 14 D C -0.954 175.249 176.300 -0.161 0.000 1.147 14 D CA 0.278 54.223 54.000 -0.092 0.000 0.879 14 D CB 1.527 42.292 40.800 -0.058 0.000 1.179 14 D HN 0.286 nan 8.370 nan 0.000 0.456 15 V N 4.589 124.349 119.914 -0.257 0.000 2.409 15 V HA 0.096 4.214 4.120 -0.003 0.000 0.290 15 V C 0.138 176.022 176.094 -0.349 0.000 1.017 15 V CA -0.623 61.410 62.300 -0.444 0.000 0.841 15 V CB 1.253 32.577 31.823 -0.830 0.000 1.003 15 V HN 0.752 nan 8.190 nan 0.000 0.426 16 E N 3.700 123.768 120.200 -0.221 0.000 2.328 16 E HA -0.300 4.048 4.350 -0.003 0.000 0.233 16 E C 1.252 177.817 176.600 -0.058 0.000 1.219 16 E CA 0.679 57.024 56.400 -0.092 0.000 0.717 16 E CB -1.166 28.514 29.700 -0.032 0.000 1.210 16 E HN 1.484 nan 8.360 nan 0.000 0.381 17 G N -0.865 107.898 108.800 -0.062 0.000 2.175 17 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.244 17 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.244 17 G C 0.162 175.048 174.900 -0.023 0.000 0.982 17 G CA 0.195 45.277 45.100 -0.029 0.000 0.641 17 G HN 0.310 nan 8.290 nan 0.000 0.527 18 I N 1.474 122.011 120.570 -0.056 0.000 2.433 18 I HA 0.394 4.562 4.170 -0.003 0.000 0.292 18 I C -2.433 173.628 176.117 -0.093 0.000 1.001 18 I CA -3.083 58.197 61.300 -0.032 0.000 1.119 18 I CB 1.609 39.607 38.000 -0.003 0.000 1.289 18 I HN -0.191 nan 8.210 nan 0.000 0.438 19 P HA 0.383 nan 4.420 nan 0.000 0.276 19 P C -0.730 176.427 177.300 -0.237 0.000 1.264 19 P CA 0.032 63.077 63.100 -0.091 0.000 0.769 19 P CB 0.602 32.297 31.700 -0.008 0.000 0.840 20 L N 3.048 124.094 121.223 -0.295 0.000 2.309 20 L HA 0.527 4.865 4.340 -0.003 0.000 0.261 20 L C 0.305 176.990 176.870 -0.309 0.000 1.021 20 L CA -1.326 53.202 54.840 -0.520 0.000 0.823 20 L CB 0.834 42.603 42.059 -0.483 0.000 1.366 20 L HN 0.138 nan 8.230 nan 0.000 0.423 21 F N 0.951 120.770 119.950 -0.217 0.000 2.602 21 F HA -0.087 4.438 4.527 -0.004 0.000 0.367 21 F C 1.378 177.108 175.800 -0.117 0.000 1.126 21 F CA -0.389 57.526 58.000 -0.141 0.000 1.321 21 F CB 0.037 38.898 39.000 -0.232 0.000 1.094 21 F HN 0.630 nan 8.300 nan 0.000 0.594 22 W N 0.977 122.356 121.300 0.132 0.000 2.325 22 W HA -0.218 4.441 4.660 -0.003 0.000 0.299 22 W C 1.394 177.956 176.519 0.072 0.000 1.215 22 W CA 1.689 59.068 57.345 0.056 0.000 1.244 22 W CB -1.727 27.748 29.460 0.026 0.000 1.140 22 W HN 0.525 nan 8.180 nan 0.000 0.523 23 S N 0.691 115.784 115.700 -1.011 0.000 2.470 23 S HA -0.034 4.434 4.470 -0.003 0.000 0.225 23 S C 1.886 176.339 174.600 -0.244 0.000 1.006 23 S CA 0.922 58.535 58.200 -0.978 0.000 0.934 23 S CB -0.846 61.495 63.200 -1.432 0.000 0.778 23 S HN 0.311 nan 8.310 nan 0.000 0.517 24 I N 2.358 122.850 120.570 -0.130 0.000 2.202 24 I HA -0.115 4.053 4.170 -0.003 0.000 0.242 24 I C 3.084 179.300 176.117 0.166 0.000 1.091 24 I CA 1.123 62.463 61.300 0.067 0.000 1.368 24 I CB -0.734 37.307 38.000 0.069 0.000 1.058 24 I HN 0.387 nan 8.210 nan 0.000 0.410 25 A N 0.595 123.447 122.820 0.052 0.000 1.908 25 A HA -0.301 4.017 4.320 -0.003 0.000 0.218 25 A C 2.305 179.961 177.584 0.119 0.000 1.181 25 A CA 2.194 54.261 52.037 0.049 0.000 0.627 25 A CB -0.764 18.237 19.000 0.001 0.000 0.818 25 A HN 0.545 nan 8.150 nan 0.000 0.445 26 E N -1.195 119.049 120.200 0.073 0.000 2.204 26 E HA -0.207 4.141 4.350 -0.003 0.000 0.195 26 E C 0.835 177.340 176.600 -0.160 0.000 0.990 26 E CA 1.074 57.461 56.400 -0.022 0.000 0.821 26 E CB -0.125 29.554 29.700 -0.034 0.000 0.750 26 E HN 0.773 nan 8.360 nan 0.000 0.477 27 H N -1.212 117.909 119.070 0.086 0.000 2.486 27 H HA 0.001 4.555 4.556 -0.003 0.000 0.284 27 H C 0.650 176.068 175.328 0.150 0.000 1.103 27 H CA -0.375 55.721 56.048 0.079 0.000 1.089 27 H CB -0.162 29.606 29.762 0.010 0.000 1.603 27 H HN 0.429 nan 8.280 nan 0.000 0.557 28 W N 1.571 122.907 121.300 0.061 0.000 2.363 28 W HA -0.197 4.462 4.660 -0.002 0.000 0.296 28 W C 1.201 177.764 176.519 0.074 0.000 1.212 28 W CA 1.124 58.507 57.345 0.064 0.000 1.260 28 W CB 0.237 29.725 29.460 0.047 0.000 1.131 28 W HN 0.103 nan 8.180 nan 0.000 0.530 29 S N 0.680 116.398 115.700 0.031 0.000 2.400 29 S HA -0.261 4.207 4.470 -0.003 0.000 0.232 29 S C 1.527 176.061 174.600 -0.109 0.000 1.025 29 S CA 1.721 59.878 58.200 -0.072 0.000 0.993 29 S CB -0.358 62.851 63.200 0.016 0.000 0.808 29 S HN 0.456 nan 8.310 nan 0.000 0.478 30 Q N 0.152 119.930 119.800 -0.036 0.000 2.230 30 Q HA 0.006 4.344 4.340 -0.003 0.000 0.202 30 Q C 2.148 178.116 176.000 -0.053 0.000 0.963 30 Q CA 0.945 56.743 55.803 -0.009 0.000 0.866 30 Q CB -0.151 28.626 28.738 0.066 0.000 0.931 30 Q HN 0.380 nan 8.270 nan 0.000 0.452 31 V N 1.051 120.853 119.914 -0.187 0.000 2.323 31 V HA -0.211 3.907 4.120 -0.003 0.000 0.244 31 V C 1.845 177.715 176.094 -0.373 0.000 1.041 31 V CA 1.756 63.883 62.300 -0.289 0.000 1.025 31 V CB -0.453 31.101 31.823 -0.449 0.000 0.656 31 V HN 0.318 nan 8.190 nan 0.000 0.451 32 E N 0.473 120.280 120.200 -0.656 0.000 2.118 32 E HA -0.178 4.170 4.350 -0.003 0.000 0.195 32 E C 2.085 178.584 176.600 -0.168 0.000 0.992 32 E CA 1.622 57.751 56.400 -0.452 0.000 0.804 32 E CB -0.171 29.261 29.700 -0.448 0.000 0.741 32 E HN 0.472 nan 8.360 nan 0.000 0.458 33 S N 0.367 115.992 115.700 -0.125 0.000 2.631 33 S HA 0.041 4.509 4.470 -0.003 0.000 0.217 33 S C 0.161 174.729 174.600 -0.052 0.000 0.958 33 S CA -0.407 57.750 58.200 -0.071 0.000 0.920 33 S CB -0.186 62.977 63.200 -0.062 0.000 0.776 33 S HN 0.187 nan 8.310 nan 0.000 0.517 34 F N 3.789 123.647 119.950 -0.153 0.000 2.623 34 F HA 0.005 4.531 4.527 -0.002 0.000 0.383 34 F C 0.662 176.335 175.800 -0.212 0.000 1.077 34 F CA -0.321 57.590 58.000 -0.148 0.000 1.268 34 F CB 0.303 39.240 39.000 -0.105 0.000 1.053 34 F HN 0.054 nan 8.300 nan 0.000 0.571 35 E N 5.745 125.285 120.200 -1.100 0.000 2.044 35 E HA 0.486 4.834 4.350 -0.003 0.000 0.282 35 E C -0.587 175.314 176.600 -1.166 0.000 1.031 35 E CA -0.670 55.211 56.400 -0.865 0.000 0.824 35 E CB 0.561 29.931 29.700 -0.550 0.000 1.076 35 E HN 0.800 nan 8.360 nan 0.000 0.395 36 A N 4.872 127.193 122.820 -0.833 0.000 2.259 36 A HA 0.542 4.860 4.320 -0.003 0.000 0.278 36 A C -0.099 177.277 177.584 -0.347 0.000 1.107 36 A CA -0.344 51.310 52.037 -0.638 0.000 0.828 36 A CB 0.664 19.123 19.000 -0.901 0.000 1.111 36 A HN 0.736 nan 8.150 nan 0.000 0.498 37 R N -0.157 120.238 120.500 -0.176 0.000 2.750 37 R HA 0.381 4.719 4.340 -0.003 0.000 0.281 37 R C -2.282 174.008 176.300 -0.018 0.000 0.972 37 R CA -1.770 54.279 56.100 -0.086 0.000 0.912 37 R CB 1.497 31.768 30.300 -0.048 0.000 1.187 37 R HN 0.365 nan 8.270 nan 0.000 0.464 38 P HA -0.194 nan 4.420 nan 0.000 0.217 38 P C 0.340 177.672 177.300 0.053 0.000 1.148 38 P CA 1.369 64.487 63.100 0.030 0.000 0.828 38 P CB 0.179 31.890 31.700 0.018 0.000 0.783 39 D N -2.493 117.935 120.400 0.047 0.000 2.340 39 D HA -0.008 4.630 4.640 -0.003 0.000 0.217 39 D C -0.094 176.272 176.300 0.110 0.000 1.081 39 D CA -0.036 54.000 54.000 0.060 0.000 0.842 39 D CB -0.836 39.983 40.800 0.031 0.000 0.934 39 D HN 0.030 nan 8.370 nan 0.000 0.511 40 D N 0.889 121.367 120.400 0.130 0.000 2.443 40 D HA 0.061 4.699 4.640 -0.003 0.000 0.239 40 D C 0.334 176.758 176.300 0.207 0.000 1.136 40 D CA 0.143 54.257 54.000 0.190 0.000 0.879 40 D CB 1.082 42.033 40.800 0.252 0.000 1.195 40 D HN 0.106 nan 8.370 nan 0.000 0.443 41 I N 2.899 123.589 120.570 0.200 0.000 2.339 41 I HA 0.166 4.334 4.170 -0.003 0.000 0.290 41 I C -0.038 176.146 176.117 0.111 0.000 0.994 41 I CA -0.825 60.579 61.300 0.172 0.000 1.191 41 I CB 1.065 39.169 38.000 0.173 0.000 1.343 41 I HN 0.163 nan 8.210 nan 0.000 0.458 42 L N 8.419 129.692 121.223 0.083 0.000 2.275 42 L HA 0.507 4.845 4.340 -0.003 0.000 0.288 42 L C -0.389 176.414 176.870 -0.112 0.000 1.046 42 L CA 0.100 54.902 54.840 -0.063 0.000 0.805 42 L CB 0.646 42.567 42.059 -0.230 0.000 1.193 42 L HN 0.353 nan 8.230 nan 0.000 0.426 43 I N 4.446 124.915 120.570 -0.169 0.000 2.304 43 I HA 0.304 4.472 4.170 -0.003 0.000 0.291 43 I C 0.015 175.933 176.117 -0.332 0.000 1.018 43 I CA -0.136 61.028 61.300 -0.227 0.000 1.260 43 I CB 1.353 39.234 38.000 -0.199 0.000 1.390 43 I HN 0.635 nan 8.210 nan 0.000 0.475 44 S N 5.116 120.559 115.700 -0.429 0.000 2.519 44 S HA 0.777 5.245 4.470 -0.003 0.000 0.309 44 S C -0.451 173.724 174.600 -0.709 0.000 1.100 44 S CA -0.366 57.509 58.200 -0.541 0.000 1.059 44 S CB 1.103 63.815 63.200 -0.814 0.000 1.008 44 S HN 0.738 nan 8.310 nan 0.000 0.478 45 T N 2.204 116.464 114.554 -0.490 0.000 2.894 45 T HA 0.452 4.800 4.350 -0.003 0.000 0.309 45 T C -1.098 173.440 174.700 -0.271 0.000 1.208 45 T CA -0.657 61.108 62.100 -0.558 0.000 1.016 45 T CB 0.710 69.359 68.868 -0.365 0.000 1.192 45 T HN 0.564 nan 8.240 nan 0.000 0.491 46 Y N 2.857 122.815 120.300 -0.568 0.000 2.411 46 Y HA 0.397 4.945 4.550 -0.003 0.000 0.333 46 Y C -2.331 173.214 175.900 -0.592 0.000 1.186 46 Y CA -1.377 56.281 58.100 -0.738 0.000 1.381 46 Y CB 0.574 38.724 38.460 -0.518 0.000 1.273 46 Y HN 0.480 nan 8.280 nan 0.000 0.546 47 P HA -0.094 nan 4.420 nan 0.000 0.263 47 P C -0.819 176.097 177.300 -0.641 0.000 1.175 47 P CA 0.863 63.227 63.100 -1.227 0.000 0.761 47 P CB 0.336 31.200 31.700 -1.394 0.000 0.794 48 K N -0.148 119.950 120.400 -0.503 0.000 3.379 48 K HA -0.101 4.217 4.320 -0.003 0.000 0.300 48 K C 0.381 176.862 176.600 -0.199 0.000 1.302 48 K CA 0.779 56.852 56.287 -0.357 0.000 0.877 48 K CB -2.851 29.459 32.500 -0.317 0.000 1.343 48 K HN 0.421 nan 8.250 nan 0.000 0.488 49 S N -0.718 114.903 115.700 -0.131 0.000 2.539 49 S HA 0.380 4.848 4.470 -0.003 0.000 0.221 49 S C 1.113 175.777 174.600 0.107 0.000 0.987 49 S CA 0.347 58.520 58.200 -0.045 0.000 0.929 49 S CB 1.191 64.363 63.200 -0.045 0.000 0.832 49 S HN 0.745 nan 8.310 nan 0.000 0.492 50 G N 1.269 110.169 108.800 0.166 0.000 2.147 50 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.128 50 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.128 50 G C 0.585 175.600 174.900 0.192 0.000 1.026 50 G CA 0.178 45.507 45.100 0.381 0.000 0.693 50 G HN 0.363 nan 8.290 nan 0.000 0.499 51 T N 0.590 115.193 114.554 0.081 0.000 2.674 51 T HA -0.128 4.220 4.350 -0.003 0.000 0.265 51 T C 2.531 177.289 174.700 0.096 0.000 1.039 51 T CA 2.331 64.437 62.100 0.009 0.000 1.150 51 T CB -0.438 68.407 68.868 -0.040 0.000 0.864 51 T HN 0.388 nan 8.240 nan 0.000 0.427 52 T N 0.710 115.398 114.554 0.223 0.000 2.777 52 T HA -0.110 4.238 4.350 -0.003 0.000 0.266 52 T C 1.495 176.369 174.700 0.291 0.000 1.040 52 T CA 0.961 63.223 62.100 0.269 0.000 1.141 52 T CB -0.381 68.743 68.868 0.428 0.000 0.868 52 T HN 0.417 nan 8.240 nan 0.000 0.444 53 W N 2.053 123.422 121.300 0.115 0.000 2.333 53 W HA -0.145 4.513 4.660 -0.003 0.000 0.316 53 W C 2.120 178.648 176.519 0.016 0.000 1.215 53 W CA 0.420 57.809 57.345 0.074 0.000 1.278 53 W CB -1.072 28.433 29.460 0.076 0.000 1.154 53 W HN 0.053 nan 8.180 nan 0.000 0.486 54 V N 0.465 120.455 119.914 0.127 0.000 2.515 54 V HA -0.257 3.861 4.120 -0.003 0.000 0.250 54 V C 2.469 178.544 176.094 -0.033 0.000 1.058 54 V CA 2.036 64.296 62.300 -0.067 0.000 1.064 54 V CB -1.140 30.588 31.823 -0.158 0.000 0.675 54 V HN 0.085 nan 8.190 nan 0.000 0.461 55 S N -0.122 115.577 115.700 -0.002 0.000 2.368 55 S HA -0.247 4.221 4.470 -0.003 0.000 0.225 55 S C 2.023 176.607 174.600 -0.026 0.000 1.030 55 S CA 1.804 59.982 58.200 -0.038 0.000 0.999 55 S CB -0.229 62.957 63.200 -0.024 0.000 0.844 55 S HN 0.689 nan 8.310 nan 0.000 0.459 56 E N 1.437 121.664 120.200 0.044 0.000 2.072 56 E HA -0.044 4.304 4.350 -0.003 0.000 0.191 56 E C 1.808 178.439 176.600 0.051 0.000 0.985 56 E CA 0.966 57.396 56.400 0.050 0.000 0.801 56 E CB -0.392 29.372 29.700 0.107 0.000 0.750 56 E HN 0.512 nan 8.360 nan 0.000 0.452 57 I N 0.244 120.858 120.570 0.074 0.000 2.151 57 I HA -0.287 3.881 4.170 -0.003 0.000 0.243 57 I C 2.134 178.253 176.117 0.003 0.000 1.080 57 I CA 0.771 62.099 61.300 0.046 0.000 1.339 57 I CB -0.296 37.702 38.000 -0.003 0.000 1.039 57 I HN 0.246 nan 8.210 nan 0.000 0.409 58 L N 0.216 121.404 121.223 -0.058 0.000 2.046 58 L HA -0.256 4.082 4.340 -0.003 0.000 0.208 58 L C 2.224 178.966 176.870 -0.213 0.000 1.077 58 L CA 2.064 56.816 54.840 -0.147 0.000 0.747 58 L CB -1.305 40.607 42.059 -0.244 0.000 0.896 58 L HN 0.312 nan 8.230 nan 0.000 0.432 59 D N -0.355 119.946 120.400 -0.164 0.000 2.144 59 D HA -0.169 4.469 4.640 -0.003 0.000 0.200 59 D C 2.418 178.721 176.300 0.004 0.000 0.978 59 D CA 0.790 54.723 54.000 -0.112 0.000 0.833 59 D CB 0.114 40.863 40.800 -0.085 0.000 0.961 59 D HN 0.186 nan 8.370 nan 0.000 0.470 60 L N -0.018 121.215 121.223 0.018 0.000 2.046 60 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 60 L C 2.476 179.397 176.870 0.086 0.000 1.077 60 L CA 0.738 55.605 54.840 0.046 0.000 0.747 60 L CB -0.308 41.789 42.059 0.062 0.000 0.896 60 L HN 0.148 nan 8.230 nan 0.000 0.432 61 I N -1.525 119.114 120.570 0.115 0.000 2.163 61 I HA -0.341 3.827 4.170 -0.003 0.000 0.243 61 I C 2.327 178.596 176.117 0.253 0.000 1.085 61 I CA 1.389 62.793 61.300 0.173 0.000 1.347 61 I CB -0.373 37.750 38.000 0.205 0.000 1.044 61 I HN 0.181 nan 8.210 nan 0.000 0.408 62 Y N 0.677 120.987 120.300 0.017 0.000 2.403 62 Y HA -0.124 4.425 4.550 -0.003 0.000 0.291 62 Y C 1.892 177.794 175.900 0.003 0.000 1.143 62 Y CA 0.827 58.934 58.100 0.011 0.000 1.257 62 Y CB -0.637 37.830 38.460 0.011 0.000 0.984 62 Y HN 0.279 nan 8.280 nan 0.000 0.550 63 N N -0.200 118.593 118.700 0.154 0.000 2.238 63 N HA -0.029 4.709 4.740 -0.003 0.000 0.222 63 N C -0.222 175.312 175.510 0.041 0.000 1.133 63 N CA 0.042 53.135 53.050 0.071 0.000 0.854 63 N CB -0.185 38.328 38.487 0.044 0.000 1.041 63 N HN 0.350 nan 8.380 nan 0.000 0.510 64 N N 0.789 119.521 118.700 0.054 0.000 2.727 64 N HA -0.227 4.511 4.740 -0.003 0.000 0.249 64 N C 0.604 176.131 175.510 0.029 0.000 1.048 64 N CA 0.609 53.682 53.050 0.039 0.000 0.714 64 N CB -0.779 37.722 38.487 0.023 0.000 0.959 64 N HN 0.563 nan 8.380 nan 0.000 0.544 65 G N 0.213 109.031 108.800 0.031 0.000 2.148 65 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.254 65 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.254 65 G C -0.244 174.615 174.900 -0.068 0.000 0.981 65 G CA 0.446 45.553 45.100 0.010 0.000 0.670 65 G HN 0.661 nan 8.290 nan 0.000 0.528 66 D N 0.745 121.111 120.400 -0.058 0.000 2.344 66 D HA 0.559 5.197 4.640 -0.003 0.000 0.253 66 D C 1.568 177.786 176.300 -0.136 0.000 1.255 66 D CA 0.515 54.465 54.000 -0.083 0.000 0.894 66 D CB 0.712 41.488 40.800 -0.040 0.000 1.067 66 D HN 0.359 nan 8.370 nan 0.000 0.492 67 A N 4.782 127.456 122.820 -0.242 0.000 1.933 67 A HA -0.165 4.153 4.320 -0.003 0.000 0.218 67 A C 1.937 179.450 177.584 -0.118 0.000 1.175 67 A CA 0.952 52.827 52.037 -0.271 0.000 0.628 67 A CB -0.130 18.621 19.000 -0.415 0.000 0.814 67 A HN 0.518 nan 8.150 nan 0.000 0.444 68 E N 0.305 120.456 120.200 -0.082 0.000 2.072 68 E HA -0.131 4.217 4.350 -0.003 0.000 0.191 68 E C 1.955 178.526 176.600 -0.047 0.000 0.985 68 E CA 1.162 57.532 56.400 -0.050 0.000 0.801 68 E CB -0.274 29.405 29.700 -0.035 0.000 0.750 68 E HN 0.658 nan 8.360 nan 0.000 0.452 69 K N -0.210 120.163 120.400 -0.046 0.000 2.097 69 K HA -0.079 4.239 4.320 -0.003 0.000 0.206 69 K C 2.115 178.691 176.600 -0.040 0.000 1.049 69 K CA 1.221 57.488 56.287 -0.034 0.000 0.933 69 K CB -0.139 32.348 32.500 -0.022 0.000 0.717 69 K HN 0.134 nan 8.250 nan 0.000 0.442 70 C N 1.058 120.328 119.300 -0.051 0.000 2.511 70 C HA 0.038 4.496 4.460 -0.003 0.000 0.277 70 C C 1.420 176.370 174.990 -0.068 0.000 1.451 70 C CA 0.331 59.316 59.018 -0.055 0.000 1.735 70 C CB -0.792 26.916 27.740 -0.053 0.000 1.704 70 C HN 0.324 nan 8.230 nan 0.000 0.571 71 K N 0.809 121.170 120.400 -0.065 0.000 2.437 71 K HA 0.051 4.369 4.320 -0.003 0.000 0.205 71 K C 1.915 178.472 176.600 -0.072 0.000 1.026 71 K CA -0.196 56.048 56.287 -0.071 0.000 1.153 71 K CB 0.051 32.518 32.500 -0.055 0.000 0.863 71 K HN 0.593 nan 8.250 nan 0.000 0.502 72 R N 0.148 120.608 120.500 -0.067 0.000 2.152 72 R HA -0.020 4.318 4.340 -0.003 0.000 0.232 72 R C 0.282 176.534 176.300 -0.080 0.000 1.117 72 R CA 1.116 57.179 56.100 -0.061 0.000 0.981 72 R CB -0.033 30.239 30.300 -0.046 0.000 0.870 72 R HN -0.026 nan 8.270 nan 0.000 0.451 73 D N -1.290 119.042 120.400 -0.115 0.000 2.692 73 D HA 0.394 5.032 4.640 -0.003 0.000 0.290 73 D C -1.478 174.673 176.300 -0.249 0.000 1.281 73 D CA -0.322 53.580 54.000 -0.163 0.000 0.804 73 D CB 1.713 42.423 40.800 -0.151 0.000 1.331 73 D HN 0.146 nan 8.370 nan 0.000 0.432 74 A N 0.812 123.395 122.820 -0.395 0.000 2.425 74 A HA 0.178 4.496 4.320 -0.003 0.000 0.242 74 A C 1.487 178.702 177.584 -0.615 0.000 1.077 74 A CA -0.104 51.559 52.037 -0.622 0.000 0.781 74 A CB 0.148 18.460 19.000 -1.146 0.000 1.020 74 A HN 0.584 nan 8.150 nan 0.000 0.494 75 I N 1.077 121.328 120.570 -0.532 0.000 2.335 75 I HA -0.281 3.887 4.170 -0.003 0.000 0.251 75 I C 1.885 177.851 176.117 -0.251 0.000 1.129 75 I CA 2.179 63.282 61.300 -0.329 0.000 1.402 75 I CB -0.532 37.317 38.000 -0.251 0.000 1.069 75 I HN 0.777 nan 8.210 nan 0.000 0.424 76 Y N -0.892 119.277 120.300 -0.219 0.000 2.583 76 Y HA 0.152 4.700 4.550 -0.003 0.000 0.293 76 Y C 1.949 177.845 175.900 -0.007 0.000 1.157 76 Y CA 0.482 58.549 58.100 -0.055 0.000 1.315 76 Y CB -1.043 37.427 38.460 0.017 0.000 1.021 76 Y HN 0.051 nan 8.280 nan 0.000 0.536 77 K N 0.320 120.592 120.400 -0.213 0.000 2.313 77 K HA 0.172 4.490 4.320 -0.003 0.000 0.197 77 K C 1.973 178.530 176.600 -0.073 0.000 1.061 77 K CA 0.123 56.355 56.287 -0.093 0.000 0.980 77 K CB 0.132 32.539 32.500 -0.155 0.000 0.888 77 K HN 0.203 nan 8.250 nan 0.000 0.502 78 R N 0.557 120.983 120.500 -0.122 0.000 2.092 78 R HA 0.004 4.342 4.340 -0.003 0.000 0.231 78 R C 0.353 176.626 176.300 -0.045 0.000 1.119 78 R CA 0.830 56.882 56.100 -0.080 0.000 0.970 78 R CB 0.237 30.475 30.300 -0.103 0.000 0.864 78 R HN -0.096 nan 8.270 nan 0.000 0.440 79 V N 2.672 122.563 119.914 -0.038 0.000 2.383 79 V HA 0.234 4.352 4.120 -0.003 0.000 0.264 79 V C -2.458 173.657 176.094 0.036 0.000 1.001 79 V CA -1.924 60.364 62.300 -0.019 0.000 0.828 79 V CB 1.261 33.053 31.823 -0.050 0.000 1.069 79 V HN -0.018 nan 8.190 nan 0.000 0.451 80 P HA 0.051 nan 4.420 nan 0.000 0.268 80 P C -0.426 176.968 177.300 0.156 0.000 1.204 80 P CA -0.140 63.031 63.100 0.119 0.000 0.768 80 P CB 0.347 32.101 31.700 0.090 0.000 0.842 81 F N 4.733 124.697 119.950 0.023 0.000 2.464 81 F HA 0.166 4.691 4.527 -0.004 0.000 0.353 81 F C 1.421 177.207 175.800 -0.025 0.000 1.191 81 F CA -0.871 57.123 58.000 -0.010 0.000 1.147 81 F CB -0.294 38.749 39.000 0.073 0.000 1.294 81 F HN 0.356 nan 8.300 nan 0.000 0.583 82 M N 3.951 123.670 119.600 0.199 0.000 2.082 82 M HA -0.218 4.260 4.480 -0.003 0.000 0.258 82 M C 1.950 178.209 176.300 -0.067 0.000 1.071 82 M CA 2.441 57.706 55.300 -0.059 0.000 1.103 82 M CB -0.242 32.222 32.600 -0.226 0.000 1.307 82 M HN 0.608 nan 8.290 nan 0.000 0.409 83 E N 0.374 120.593 120.200 0.032 0.000 2.435 83 E HA -0.069 4.279 4.350 -0.003 0.000 0.195 83 E C 0.428 176.962 176.600 -0.109 0.000 1.029 83 E CA 0.136 56.560 56.400 0.040 0.000 0.865 83 E CB -0.614 29.253 29.700 0.279 0.000 0.833 83 E HN 0.464 nan 8.360 nan 0.000 0.510 84 L N 2.160 123.121 121.223 -0.438 0.000 2.407 84 L HA 0.271 4.609 4.340 -0.003 0.000 0.282 84 L C -0.646 176.057 176.870 -0.277 0.000 1.110 84 L CA 0.105 54.627 54.840 -0.531 0.000 0.863 84 L CB 0.050 41.462 42.059 -1.078 0.000 1.207 84 L HN -0.000 nan 8.230 nan 0.000 0.454 85 I N 6.565 127.001 120.570 -0.223 0.000 2.447 85 I HA 0.418 4.586 4.170 -0.003 0.000 0.287 85 I C -0.687 175.239 176.117 -0.318 0.000 1.023 85 I CA -0.329 60.813 61.300 -0.263 0.000 1.083 85 I CB 1.589 39.404 38.000 -0.309 0.000 1.245 85 I HN 0.431 nan 8.210 nan 0.000 0.434 86 I N 7.623 128.013 120.570 -0.301 0.000 2.478 86 I HA 0.363 4.531 4.170 -0.003 0.000 0.287 86 I C -2.481 173.494 176.117 -0.237 0.000 1.042 86 I CA -2.108 58.995 61.300 -0.328 0.000 1.067 86 I CB 2.244 40.081 38.000 -0.272 0.000 1.233 86 I HN 0.211 nan 8.210 nan 0.000 0.431 87 P HA 0.079 nan 4.420 nan 0.000 0.264 87 P C 0.934 178.205 177.300 -0.048 0.000 1.193 87 P CA 0.791 63.848 63.100 -0.072 0.000 0.763 87 P CB 0.636 32.371 31.700 0.059 0.000 0.810 88 G N 2.816 111.595 108.800 -0.035 0.000 2.267 88 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.257 88 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.257 88 G C 0.720 175.611 174.900 -0.015 0.000 0.998 88 G CA 0.215 45.307 45.100 -0.014 0.000 0.620 88 G HN 0.452 nan 8.290 nan 0.000 0.529 89 I N -0.435 120.111 120.570 -0.040 0.000 3.366 89 I HA 0.361 4.529 4.170 -0.003 0.000 0.267 89 I C 1.142 177.247 176.117 -0.020 0.000 1.149 89 I CA 1.831 63.120 61.300 -0.019 0.000 1.436 89 I CB 0.066 38.051 38.000 -0.025 0.000 1.379 89 I HN 0.285 nan 8.210 nan 0.000 0.460 90 T N 0.918 115.435 114.554 -0.061 0.000 2.885 90 T HA 0.362 4.710 4.350 -0.003 0.000 0.322 90 T C -1.644 172.997 174.700 -0.097 0.000 1.387 90 T CA -0.522 61.550 62.100 -0.047 0.000 1.041 90 T CB 1.500 70.353 68.868 -0.027 0.000 1.287 90 T HN 0.121 nan 8.240 nan 0.000 0.491 91 N N 1.539 120.198 118.700 -0.067 0.000 2.621 91 N HA 0.295 5.033 4.740 -0.003 0.000 0.271 91 N C 1.006 176.491 175.510 -0.041 0.000 1.181 91 N CA 0.169 53.163 53.050 -0.094 0.000 0.805 91 N CB 1.298 39.725 38.487 -0.100 0.000 1.351 91 N HN 0.821 nan 8.380 nan 0.000 0.539 92 G N 1.173 109.941 108.800 -0.053 0.000 2.422 92 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.218 92 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.218 92 G C 1.310 176.208 174.900 -0.004 0.000 1.146 92 G CA 0.975 46.068 45.100 -0.011 0.000 0.769 92 G HN 0.393 nan 8.290 nan 0.000 0.547 93 V N 0.589 120.495 119.914 -0.013 0.000 2.295 93 V HA -0.125 3.993 4.120 -0.003 0.000 0.246 93 V C 2.811 178.993 176.094 0.147 0.000 1.049 93 V CA 1.922 64.273 62.300 0.086 0.000 1.024 93 V CB -0.264 31.619 31.823 0.101 0.000 0.648 93 V HN 0.299 nan 8.190 nan 0.000 0.447 94 E N -0.401 119.839 120.200 0.067 0.000 2.077 94 E HA -0.177 4.171 4.350 -0.003 0.000 0.193 94 E C 2.234 178.873 176.600 0.066 0.000 0.989 94 E CA 1.313 57.747 56.400 0.057 0.000 0.800 94 E CB -0.279 29.432 29.700 0.018 0.000 0.746 94 E HN 0.541 nan 8.360 nan 0.000 0.452 95 M N 0.141 119.777 119.600 0.061 0.000 2.117 95 M HA -0.164 4.314 4.480 -0.003 0.000 0.262 95 M C 2.447 178.801 176.300 0.090 0.000 1.065 95 M CA 1.275 56.613 55.300 0.065 0.000 1.114 95 M CB -0.396 32.242 32.600 0.064 0.000 1.361 95 M HN 0.080 nan 8.290 nan 0.000 0.408 96 L N -0.079 121.225 121.223 0.135 0.000 2.056 96 L HA -0.199 4.139 4.340 -0.003 0.000 0.207 96 L C 2.127 179.109 176.870 0.187 0.000 1.078 96 L CA 0.818 55.780 54.840 0.203 0.000 0.749 96 L CB -0.785 41.471 42.059 0.329 0.000 0.901 96 L HN 0.308 nan 8.230 nan 0.000 0.433 97 N N 0.633 119.437 118.700 0.173 0.000 2.205 97 N HA -0.193 4.545 4.740 -0.003 0.000 0.186 97 N C 1.219 176.751 175.510 0.037 0.000 1.015 97 N CA 1.411 54.501 53.050 0.066 0.000 0.862 97 N CB -0.490 38.024 38.487 0.046 0.000 0.986 97 N HN 0.455 nan 8.380 nan 0.000 0.429 98 N N -0.693 118.036 118.700 0.049 0.000 2.336 98 N HA 0.082 4.820 4.740 -0.003 0.000 0.189 98 N C -0.159 175.372 175.510 0.034 0.000 1.113 98 N CA -0.204 52.865 53.050 0.032 0.000 0.858 98 N CB 0.251 38.755 38.487 0.029 0.000 0.970 98 N HN 0.122 nan 8.380 nan 0.000 0.471 99 M N 2.005 121.635 119.600 0.050 0.000 2.157 99 M HA 0.334 4.811 4.480 -0.003 0.000 0.354 99 M C -2.495 173.832 176.300 0.045 0.000 1.170 99 M CA -2.394 52.937 55.300 0.051 0.000 1.060 99 M CB 0.776 33.420 32.600 0.073 0.000 1.615 99 M HN -0.152 nan 8.290 nan 0.000 0.460 100 P HA 0.156 nan 4.420 nan 0.000 0.271 100 P C -0.893 176.436 177.300 0.047 0.000 1.218 100 P CA -0.195 62.924 63.100 0.031 0.000 0.780 100 P CB 0.506 32.220 31.700 0.024 0.000 0.901 101 S N 2.715 118.438 115.700 0.039 0.000 2.584 101 S HA 0.260 4.728 4.470 -0.003 0.000 0.270 101 S C -1.799 172.830 174.600 0.049 0.000 1.346 101 S CA -0.541 57.690 58.200 0.052 0.000 1.018 101 S CB -0.727 62.491 63.200 0.029 0.000 0.899 101 S HN 0.486 nan 8.310 nan 0.000 0.542 102 P HA 0.316 nan 4.420 nan 0.000 0.287 102 P C -0.902 176.534 177.300 0.227 0.000 1.281 102 P CA -0.411 62.764 63.100 0.125 0.000 0.781 102 P CB 0.556 32.297 31.700 0.069 0.000 0.903 103 R N 2.609 123.220 120.500 0.186 0.000 2.459 103 R HA 0.564 4.902 4.340 -0.003 0.000 0.281 103 R C 0.112 176.505 176.300 0.155 0.000 1.050 103 R CA -0.772 55.427 56.100 0.165 0.000 1.055 103 R CB 0.884 31.277 30.300 0.155 0.000 1.045 103 R HN 0.477 nan 8.270 nan 0.000 0.495 104 I N 2.379 122.985 120.570 0.061 0.000 2.362 104 I HA 0.280 4.448 4.170 -0.003 0.000 0.289 104 I C -0.511 175.611 176.117 0.008 0.000 0.994 104 I CA -0.901 60.384 61.300 -0.025 0.000 1.158 104 I CB 1.833 39.722 38.000 -0.185 0.000 1.315 104 I HN 0.178 nan 8.210 nan 0.000 0.451 105 V N 6.300 126.226 119.914 0.019 0.000 2.495 105 V HA 0.383 4.501 4.120 -0.003 0.000 0.298 105 V C -0.087 175.959 176.094 -0.081 0.000 1.031 105 V CA -0.836 61.473 62.300 0.016 0.000 0.871 105 V CB 1.915 33.803 31.823 0.110 0.000 0.988 105 V HN 0.675 nan 8.190 nan 0.000 0.432 106 K N 2.552 122.893 120.400 -0.098 0.000 2.159 106 K HA 0.716 5.034 4.320 -0.003 0.000 0.266 106 K C -0.729 175.735 176.600 -0.227 0.000 0.975 106 K CA -0.160 55.999 56.287 -0.213 0.000 0.865 106 K CB 1.816 34.168 32.500 -0.247 0.000 1.087 106 K HN 0.771 nan 8.250 nan 0.000 0.446 107 T N 1.588 115.934 114.554 -0.348 0.000 2.883 107 T HA 0.328 4.676 4.350 -0.003 0.000 0.301 107 T C -0.635 173.798 174.700 -0.444 0.000 1.158 107 T CA -0.625 61.317 62.100 -0.264 0.000 1.007 107 T CB 0.957 69.745 68.868 -0.134 0.000 1.186 107 T HN 0.730 nan 8.240 nan 0.000 0.499 108 H N 2.542 121.467 119.070 -0.241 0.000 2.674 108 H HA 0.385 4.939 4.556 -0.003 0.000 0.274 108 H C 0.216 175.556 175.328 0.020 0.000 1.121 108 H CA -0.113 55.654 56.048 -0.468 0.000 1.132 108 H CB 0.206 29.107 29.762 -1.435 0.000 1.606 108 H HN 0.325 nan 8.280 nan 0.000 0.558 109 L N 2.870 124.323 121.223 0.384 0.000 2.453 109 L HA 0.133 4.471 4.340 -0.003 0.000 0.272 109 L C -1.913 175.305 176.870 0.580 0.000 1.182 109 L CA -1.642 53.547 54.840 0.581 0.000 0.858 109 L CB 0.291 42.654 42.059 0.507 0.000 1.120 109 L HN -0.122 nan 8.230 nan 0.000 0.474 110 P HA -0.086 nan 4.420 nan 0.000 0.268 110 P C 0.760 178.095 177.300 0.059 0.000 1.208 110 P CA -0.023 63.144 63.100 0.112 0.000 0.777 110 P CB 0.730 32.531 31.700 0.168 0.000 0.875 111 V N 2.317 121.980 119.914 -0.419 0.000 2.469 111 V HA -0.284 3.834 4.120 -0.003 0.000 0.251 111 V C 1.800 177.825 176.094 -0.115 0.000 1.064 111 V CA 2.107 63.996 62.300 -0.685 0.000 1.066 111 V CB -0.910 30.068 31.823 -1.409 0.000 0.667 111 V HN 0.514 nan 8.190 nan 0.000 0.461 112 Q N -0.780 118.984 119.800 -0.058 0.000 2.436 112 Q HA -0.004 4.334 4.340 -0.003 0.000 0.209 112 Q C 1.480 177.588 176.000 0.180 0.000 0.965 112 Q CA 1.094 56.929 55.803 0.052 0.000 0.910 112 Q CB -0.064 28.688 28.738 0.023 0.000 0.980 112 Q HN 0.518 nan 8.270 nan 0.000 0.491 113 L N -0.844 120.520 121.223 0.236 0.000 2.664 113 L HA 0.202 4.540 4.340 -0.003 0.000 0.233 113 L C -0.058 177.056 176.870 0.407 0.000 1.113 113 L CA -0.029 55.045 54.840 0.390 0.000 0.896 113 L CB 0.137 42.449 42.059 0.422 0.000 1.163 113 L HN 0.196 nan 8.230 nan 0.000 0.497 114 L N 1.743 123.147 121.223 0.301 0.000 2.490 114 L HA 0.192 4.530 4.340 -0.003 0.000 0.274 114 L C -1.961 174.995 176.870 0.144 0.000 1.201 114 L CA -1.152 53.798 54.840 0.184 0.000 0.869 114 L CB -0.039 42.027 42.059 0.011 0.000 1.123 114 L HN -0.079 nan 8.230 nan 0.000 0.484 115 P HA 0.033 nan 4.420 nan 0.000 0.264 115 P C 0.282 177.607 177.300 0.042 0.000 1.183 115 P CA 0.281 63.455 63.100 0.123 0.000 0.763 115 P CB 0.563 32.395 31.700 0.219 0.000 0.807 116 S N 1.377 117.111 115.700 0.057 0.000 2.419 116 S HA -0.159 4.309 4.470 -0.003 0.000 0.233 116 S C 1.997 176.594 174.600 -0.006 0.000 1.016 116 S CA 1.475 59.741 58.200 0.110 0.000 0.974 116 S CB -0.554 62.748 63.200 0.170 0.000 0.786 116 S HN 0.573 nan 8.310 nan 0.000 0.492 117 S N 0.597 116.238 115.700 -0.098 0.000 2.400 117 S HA -0.090 4.378 4.470 -0.003 0.000 0.232 117 S C 1.460 175.901 174.600 -0.264 0.000 1.025 117 S CA 0.992 59.074 58.200 -0.197 0.000 0.993 117 S CB -0.466 62.542 63.200 -0.321 0.000 0.808 117 S HN 0.527 nan 8.310 nan 0.000 0.478 118 F N 0.215 120.009 119.950 -0.260 0.000 2.171 118 F HA -0.035 4.491 4.527 -0.002 0.000 0.300 118 F C 1.987 177.608 175.800 -0.298 0.000 1.090 118 F CA 1.227 59.023 58.000 -0.341 0.000 1.293 118 F CB -0.607 38.052 39.000 -0.568 0.000 1.013 118 F HN 0.335 nan 8.300 nan 0.000 0.486 119 W N 0.489 121.793 121.300 0.006 0.000 2.381 119 W HA -0.090 4.568 4.660 -0.004 0.000 0.301 119 W C 2.271 178.819 176.519 0.049 0.000 1.205 119 W CA 0.409 57.620 57.345 -0.222 0.000 1.285 119 W CB -0.521 28.782 29.460 -0.261 0.000 1.133 119 W HN -0.194 nan 8.180 nan 0.000 0.521 120 K N 0.325 120.871 120.400 0.242 0.000 2.147 120 K HA -0.101 4.217 4.320 -0.003 0.000 0.205 120 K C 1.380 178.058 176.600 0.129 0.000 1.049 120 K CA 1.058 57.447 56.287 0.171 0.000 0.936 120 K CB -0.340 32.213 32.500 0.089 0.000 0.722 120 K HN 0.189 nan 8.250 nan 0.000 0.446 121 N N 1.201 119.953 118.700 0.086 0.000 2.398 121 N HA -0.092 4.646 4.740 -0.003 0.000 0.188 121 N C -0.437 175.162 175.510 0.148 0.000 1.122 121 N CA 0.448 53.540 53.050 0.070 0.000 0.866 121 N CB 0.247 38.727 38.487 -0.011 0.000 0.970 121 N HN 0.100 nan 8.380 nan 0.000 0.462 122 D N 0.624 121.176 120.400 0.253 0.000 2.708 122 D HA -0.171 4.467 4.640 -0.003 0.000 0.236 122 D C -0.568 175.913 176.300 0.300 0.000 1.146 122 D CA 0.254 54.475 54.000 0.367 0.000 0.662 122 D CB -1.695 39.281 40.800 0.294 0.000 1.059 122 D HN 0.198 nan 8.370 nan 0.000 0.428 123 C N 0.856 120.320 119.300 0.273 0.000 2.689 123 C HA 0.187 4.645 4.460 -0.003 0.000 0.409 123 C C 1.237 176.399 174.990 0.287 0.000 1.293 123 C CA -0.472 58.698 59.018 0.252 0.000 2.136 123 C CB 0.387 28.314 27.740 0.313 0.000 2.719 123 C HN 0.249 nan 8.230 nan 0.000 0.644 124 K N 1.870 122.405 120.400 0.225 0.000 2.270 124 K HA 0.535 4.853 4.320 -0.003 0.000 0.276 124 K C -0.659 176.155 176.600 0.356 0.000 1.023 124 K CA 0.409 56.865 56.287 0.281 0.000 0.955 124 K CB 0.471 32.989 32.500 0.030 0.000 0.975 124 K HN 0.508 nan 8.250 nan 0.000 0.471 125 I N 3.776 124.628 120.570 0.470 0.000 2.582 125 I HA 0.336 4.504 4.170 -0.003 0.000 0.292 125 I C -0.502 175.730 176.117 0.191 0.000 1.066 125 I CA -0.787 60.677 61.300 0.273 0.000 1.053 125 I CB 1.858 40.019 38.000 0.269 0.000 1.241 125 I HN 0.392 nan 8.210 nan 0.000 0.421 126 I N 5.804 126.395 120.570 0.035 0.000 2.330 126 I HA 0.265 4.433 4.170 -0.003 0.000 0.289 126 I C -1.057 174.936 176.117 -0.206 0.000 1.001 126 I CA -0.653 60.577 61.300 -0.118 0.000 1.193 126 I CB 1.083 39.021 38.000 -0.104 0.000 1.345 126 I HN 0.458 nan 8.210 nan 0.000 0.461 127 Y N 7.065 127.137 120.300 -0.379 0.000 2.330 127 Y HA 0.601 5.149 4.550 -0.004 0.000 0.336 127 Y C -0.683 174.853 175.900 -0.606 0.000 1.036 127 Y CA -0.593 57.163 58.100 -0.573 0.000 1.125 127 Y CB 1.335 39.394 38.460 -0.668 0.000 1.194 127 Y HN 0.228 nan 8.280 nan 0.000 0.469 128 V N 5.777 125.058 119.914 -1.054 0.000 2.448 128 V HA 0.837 4.955 4.120 -0.003 0.000 0.295 128 V C -0.270 175.346 176.094 -0.796 0.000 1.025 128 V CA -0.697 61.170 62.300 -0.721 0.000 0.859 128 V CB 0.925 32.504 31.823 -0.407 0.000 0.988 128 V HN 0.938 nan 8.190 nan 0.000 0.431 129 A N 4.936 127.451 122.820 -0.507 0.000 2.354 129 A HA 0.993 5.311 4.320 -0.003 0.000 0.321 129 A C -0.407 177.271 177.584 0.158 0.000 1.125 129 A CA -0.844 51.110 52.037 -0.139 0.000 0.799 129 A CB 1.836 20.839 19.000 0.005 0.000 1.293 129 A HN 0.856 nan 8.150 nan 0.000 0.452 130 R N 0.447 121.150 120.500 0.338 0.000 2.740 130 R HA 0.343 4.681 4.340 -0.003 0.000 0.273 130 R C -0.730 175.790 176.300 0.367 0.000 0.998 130 R CA -0.683 55.603 56.100 0.310 0.000 0.900 130 R CB 1.200 31.539 30.300 0.064 0.000 1.223 130 R HN 0.948 nan 8.270 nan 0.000 0.466 131 N N 1.967 120.792 118.700 0.208 0.000 2.357 131 N HA -0.055 4.683 4.740 -0.003 0.000 0.257 131 N C 0.746 176.117 175.510 -0.232 0.000 1.250 131 N CA 1.035 54.114 53.050 0.048 0.000 0.862 131 N CB 1.460 39.922 38.487 -0.042 0.000 1.066 131 N HN 0.672 nan 8.380 nan 0.000 0.468 132 A N 4.442 126.905 122.820 -0.595 0.000 1.908 132 A HA -0.200 4.118 4.320 -0.003 0.000 0.218 132 A C 1.940 179.145 177.584 -0.632 0.000 1.181 132 A CA 1.456 52.837 52.037 -1.094 0.000 0.627 132 A CB -0.502 17.715 19.000 -1.306 0.000 0.818 132 A HN 0.861 nan 8.150 nan 0.000 0.445 133 K N -0.587 119.409 120.400 -0.672 0.000 2.057 133 K HA -0.141 4.177 4.320 -0.003 0.000 0.207 133 K C 1.428 177.886 176.600 -0.236 0.000 1.049 133 K CA 1.423 57.268 56.287 -0.737 0.000 0.931 133 K CB -0.246 31.435 32.500 -1.364 0.000 0.714 133 K HN 0.384 nan 8.250 nan 0.000 0.440 134 D N 0.508 120.798 120.400 -0.183 0.000 2.178 134 D HA -0.095 4.543 4.640 -0.003 0.000 0.202 134 D C 1.968 178.210 176.300 -0.096 0.000 0.974 134 D CA 0.673 54.643 54.000 -0.050 0.000 0.841 134 D CB -0.109 40.656 40.800 -0.059 0.000 0.953 134 D HN -0.092 nan 8.370 nan 0.000 0.478 135 V N 0.744 120.562 119.914 -0.159 0.000 2.295 135 V HA -0.191 3.927 4.120 -0.003 0.000 0.246 135 V C 2.550 178.635 176.094 -0.014 0.000 1.049 135 V CA 1.322 63.579 62.300 -0.072 0.000 1.024 135 V CB -0.482 31.340 31.823 -0.003 0.000 0.648 135 V HN 0.092 nan 8.190 nan 0.000 0.447 136 V N -0.390 119.341 119.914 -0.304 0.000 2.407 136 V HA -0.183 3.935 4.120 -0.003 0.000 0.248 136 V C 2.315 178.559 176.094 0.250 0.000 1.055 136 V CA 2.167 64.265 62.300 -0.336 0.000 1.049 136 V CB 0.163 31.285 31.823 -1.168 0.000 0.662 136 V HN 0.373 nan 8.190 nan 0.000 0.455 137 V N -0.189 119.850 119.914 0.209 0.000 2.261 137 V HA -0.228 3.890 4.120 -0.003 0.000 0.246 137 V C 2.727 178.984 176.094 0.271 0.000 1.047 137 V CA 2.506 64.925 62.300 0.199 0.000 1.015 137 V CB -1.012 30.866 31.823 0.092 0.000 0.642 137 V HN 0.660 nan 8.190 nan 0.000 0.446 138 S N -1.333 114.474 115.700 0.178 0.000 2.383 138 S HA -0.233 4.235 4.470 -0.003 0.000 0.229 138 S C 2.062 176.812 174.600 0.250 0.000 1.030 138 S CA 1.582 59.865 58.200 0.138 0.000 1.002 138 S CB -0.420 62.754 63.200 -0.043 0.000 0.829 138 S HN 0.610 nan 8.310 nan 0.000 0.467 139 Y N 0.739 121.144 120.300 0.176 0.000 2.314 139 Y HA -0.033 4.515 4.550 -0.003 0.000 0.293 139 Y C 2.067 177.995 175.900 0.046 0.000 1.129 139 Y CA 0.760 59.032 58.100 0.287 0.000 1.201 139 Y CB -1.259 37.517 38.460 0.528 0.000 0.999 139 Y HN 0.500 nan 8.280 nan 0.000 0.541 140 Y N -0.399 119.776 120.300 -0.207 0.000 2.097 140 Y HA -0.325 4.223 4.550 -0.003 0.000 0.282 140 Y C 2.128 177.702 175.900 -0.544 0.000 1.152 140 Y CA 2.024 59.568 58.100 -0.927 0.000 1.136 140 Y CB -1.182 36.939 38.460 -0.565 0.000 0.975 140 Y HN 0.106 nan 8.280 nan 0.000 0.498 141 Y N -1.803 118.349 120.300 -0.247 0.000 2.242 141 Y HA -0.229 4.319 4.550 -0.003 0.000 0.291 141 Y C 2.358 178.180 175.900 -0.131 0.000 1.137 141 Y CA 1.475 59.412 58.100 -0.272 0.000 1.181 141 Y CB -0.725 37.660 38.460 -0.124 0.000 0.989 141 Y HN 0.216 nan 8.280 nan 0.000 0.527 142 F N -0.706 119.220 119.950 -0.039 0.000 2.134 142 F HA -0.253 4.272 4.527 -0.004 0.000 0.299 142 F C 1.993 177.721 175.800 -0.120 0.000 1.097 142 F CA 1.176 59.147 58.000 -0.049 0.000 1.264 142 F CB -0.999 38.024 39.000 0.038 0.000 1.001 142 F HN 0.057 nan 8.300 nan 0.000 0.479 143 Y N 0.589 120.637 120.300 -0.420 0.000 2.193 143 Y HA -0.331 4.217 4.550 -0.003 0.000 0.285 143 Y C 2.639 178.306 175.900 -0.389 0.000 1.166 143 Y CA 1.970 59.726 58.100 -0.573 0.000 1.181 143 Y CB -0.340 37.779 38.460 -0.569 0.000 0.976 143 Y HN 0.182 nan 8.280 nan 0.000 0.520 144 Q N -0.787 118.857 119.800 -0.262 0.000 2.079 144 Q HA -0.221 4.117 4.340 -0.003 0.000 0.200 144 Q C 2.150 178.041 176.000 -0.182 0.000 0.974 144 Q CA 1.968 57.629 55.803 -0.237 0.000 0.840 144 Q CB -0.184 28.367 28.738 -0.310 0.000 0.898 144 Q HN 0.634 nan 8.270 nan 0.000 0.430 145 M N -1.628 117.857 119.600 -0.193 0.000 2.486 145 M HA 0.266 4.744 4.480 -0.003 0.000 0.264 145 M C 0.611 176.760 176.300 -0.251 0.000 1.125 145 M CA 0.735 55.925 55.300 -0.183 0.000 1.144 145 M CB 0.330 32.849 32.600 -0.136 0.000 1.353 145 M HN -0.127 nan 8.290 nan 0.000 0.466 146 A N 1.561 124.156 122.820 -0.375 0.000 2.366 146 A HA 0.479 4.797 4.320 -0.003 0.000 0.322 146 A C 0.536 178.001 177.584 -0.198 0.000 1.397 146 A CA -0.728 51.078 52.037 -0.384 0.000 0.984 146 A CB 0.107 18.595 19.000 -0.853 0.000 1.149 146 A HN 0.240 nan 8.150 nan 0.000 0.540 147 K N 2.096 122.353 120.400 -0.238 0.000 2.439 147 K HA -0.063 4.255 4.320 -0.003 0.000 0.197 147 K C 1.282 177.876 176.600 -0.009 0.000 1.041 147 K CA 0.480 56.646 56.287 -0.202 0.000 0.970 147 K CB -0.365 31.846 32.500 -0.482 0.000 0.773 147 K HN 0.731 nan 8.250 nan 0.000 0.479 148 I N 0.989 121.518 120.570 -0.069 0.000 2.454 148 I HA -0.205 3.963 4.170 -0.003 0.000 0.254 148 I C 0.281 176.145 176.117 -0.422 0.000 1.156 148 I CA 0.945 62.090 61.300 -0.259 0.000 1.433 148 I CB -0.284 37.282 38.000 -0.724 0.000 1.082 148 I HN 0.122 nan 8.210 nan 0.000 0.432 149 H N 1.114 120.019 119.070 -0.275 0.000 2.679 149 H HA 0.236 4.790 4.556 -0.003 0.000 0.369 149 H C -2.116 173.150 175.328 -0.104 0.000 1.178 149 H CA -1.420 54.479 56.048 -0.248 0.000 1.419 149 H CB -0.411 28.885 29.762 -0.777 0.000 1.458 149 H HN 0.065 nan 8.280 nan 0.000 0.605 150 P HA -0.035 nan 4.420 nan 0.000 0.272 150 P C -0.323 177.124 177.300 0.244 0.000 1.240 150 P CA -0.231 62.990 63.100 0.202 0.000 0.791 150 P CB 0.565 32.433 31.700 0.279 0.000 0.978 151 E N 2.514 122.828 120.200 0.190 0.000 2.480 151 E HA -0.045 4.303 4.350 -0.003 0.000 0.258 151 E C -1.257 175.507 176.600 0.273 0.000 0.984 151 E CA -0.724 55.782 56.400 0.177 0.000 0.930 151 E CB -0.098 29.669 29.700 0.112 0.000 0.936 151 E HN 0.368 nan 8.360 nan 0.000 0.466 152 P HA -0.043 nan 4.420 nan 0.000 0.225 152 P C 0.750 178.193 177.300 0.238 0.000 1.156 152 P CA 1.057 64.309 63.100 0.254 0.000 0.787 152 P CB 0.455 32.116 31.700 -0.065 0.000 0.802 153 G N 0.342 109.245 108.800 0.173 0.000 2.593 153 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.237 153 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.237 153 G C -0.017 175.001 174.900 0.197 0.000 1.312 153 G CA 0.022 45.209 45.100 0.145 0.000 0.896 153 G HN 0.547 nan 8.290 nan 0.000 0.574 154 T N -1.526 113.104 114.554 0.126 0.000 2.813 154 T HA 0.315 4.663 4.350 -0.003 0.000 0.297 154 T C 1.402 176.100 174.700 -0.002 0.000 1.036 154 T CA 0.785 62.953 62.100 0.113 0.000 1.044 154 T CB 1.127 70.021 68.868 0.044 0.000 0.993 154 T HN 1.342 nan 8.240 nan 0.000 0.535 155 W N 1.237 122.303 121.300 -0.390 0.000 2.318 155 W HA -0.231 4.427 4.660 -0.004 0.000 0.313 155 W C 1.724 177.993 176.519 -0.417 0.000 1.221 155 W CA 1.995 58.834 57.345 -0.843 0.000 1.266 155 W CB -0.323 28.660 29.460 -0.795 0.000 1.150 155 W HN 0.894 nan 8.180 nan 0.000 0.496 156 E N 0.802 120.699 120.200 -0.506 0.000 2.077 156 E HA -0.238 4.110 4.350 -0.003 0.000 0.193 156 E C 1.943 178.299 176.600 -0.407 0.000 0.989 156 E CA 2.269 58.349 56.400 -0.534 0.000 0.800 156 E CB -0.591 28.972 29.700 -0.229 0.000 0.746 156 E HN 0.434 nan 8.360 nan 0.000 0.452 157 E N -0.893 119.167 120.200 -0.234 0.000 2.077 157 E HA -0.155 4.193 4.350 -0.003 0.000 0.193 157 E C 1.822 178.322 176.600 -0.168 0.000 0.989 157 E CA 1.090 57.405 56.400 -0.142 0.000 0.800 157 E CB -0.299 29.379 29.700 -0.038 0.000 0.746 157 E HN 0.313 nan 8.360 nan 0.000 0.452 158 F N 1.200 120.945 119.950 -0.342 0.000 2.146 158 F HA -0.144 4.381 4.527 -0.004 0.000 0.298 158 F C 2.054 177.604 175.800 -0.417 0.000 1.096 158 F CA 0.753 58.553 58.000 -0.334 0.000 1.275 158 F CB -0.115 38.729 39.000 -0.261 0.000 1.008 158 F HN -0.006 nan 8.300 nan 0.000 0.480 159 L N 0.691 121.479 121.223 -0.725 0.000 2.042 159 L HA -0.189 4.149 4.340 -0.003 0.000 0.210 159 L C 2.251 178.916 176.870 -0.342 0.000 1.076 159 L CA 1.901 56.280 54.840 -0.768 0.000 0.749 159 L CB -0.952 40.356 42.059 -1.252 0.000 0.893 159 L HN 0.080 nan 8.230 nan 0.000 0.432 160 E N 0.073 120.088 120.200 -0.308 0.000 2.072 160 E HA -0.216 4.132 4.350 -0.003 0.000 0.191 160 E C 2.180 178.698 176.600 -0.136 0.000 0.985 160 E CA 1.226 57.529 56.400 -0.162 0.000 0.801 160 E CB -0.164 29.450 29.700 -0.143 0.000 0.750 160 E HN 0.588 nan 8.360 nan 0.000 0.452 161 K N 0.048 120.319 120.400 -0.215 0.000 2.057 161 K HA -0.137 4.181 4.320 -0.003 0.000 0.207 161 K C 2.105 178.593 176.600 -0.187 0.000 1.049 161 K CA 1.175 57.337 56.287 -0.207 0.000 0.931 161 K CB -0.329 32.002 32.500 -0.280 0.000 0.714 161 K HN 0.057 nan 8.250 nan 0.000 0.440 162 F N 1.585 121.259 119.950 -0.460 0.000 2.102 162 F HA -0.178 4.347 4.527 -0.003 0.000 0.298 162 F C 2.143 177.973 175.800 0.049 0.000 1.105 162 F CA 1.453 59.303 58.000 -0.251 0.000 1.239 162 F CB -0.070 38.730 39.000 -0.335 0.000 0.991 162 F HN -0.087 nan 8.300 nan 0.000 0.474 163 M N -0.041 119.724 119.600 0.276 0.000 2.213 163 M HA -0.164 4.314 4.480 -0.003 0.000 0.263 163 M C 2.133 178.476 176.300 0.072 0.000 1.062 163 M CA 1.600 57.053 55.300 0.255 0.000 1.105 163 M CB -0.537 32.154 32.600 0.151 0.000 1.385 163 M HN 0.303 nan 8.290 nan 0.000 0.417 164 A N -0.431 122.392 122.820 0.004 0.000 2.251 164 A HA 0.368 4.686 4.320 -0.003 0.000 0.209 164 A C 1.673 179.252 177.584 -0.008 0.000 1.187 164 A CA 0.729 52.750 52.037 -0.026 0.000 0.823 164 A CB -0.755 18.221 19.000 -0.039 0.000 0.846 164 A HN 0.639 nan 8.150 nan 0.000 0.486 165 G N -0.745 108.050 108.800 -0.007 0.000 2.155 165 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.257 165 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.257 165 G C 0.228 175.150 174.900 0.036 0.000 0.983 165 G CA 0.489 45.600 45.100 0.019 0.000 0.676 165 G HN 0.650 nan 8.290 nan 0.000 0.528 166 Q N 0.083 119.883 119.800 0.000 0.000 2.894 166 Q HA 0.464 4.802 4.340 -0.003 0.000 0.358 166 Q C 0.461 176.484 176.000 0.039 0.000 1.155 166 Q CA 0.300 56.113 55.803 0.018 0.000 0.960 166 Q CB 0.559 29.293 28.738 -0.005 0.000 1.428 166 Q HN 0.881 nan 8.270 nan 0.000 0.437 167 V N -4.251 115.723 119.914 0.102 0.000 3.160 167 V HA 0.543 4.661 4.120 -0.003 0.000 0.310 167 V C -0.027 176.247 176.094 0.300 0.000 1.181 167 V CA -1.347 61.080 62.300 0.212 0.000 1.047 167 V CB 1.832 33.728 31.823 0.122 0.000 1.068 167 V HN 0.139 nan 8.190 nan 0.000 0.441 168 S N 0.836 116.785 115.700 0.415 0.000 2.546 168 S HA 0.371 4.839 4.470 -0.003 0.000 0.290 168 S C 0.171 174.950 174.600 0.297 0.000 1.290 168 S CA 0.873 59.176 58.200 0.171 0.000 1.069 168 S CB -1.189 62.114 63.200 0.172 0.000 0.846 168 S HN 1.332 nan 8.310 nan 0.000 0.495 169 F N 1.875 121.878 119.950 0.088 0.000 2.794 169 F HA -0.190 4.334 4.527 -0.004 0.000 0.335 169 F C 1.123 177.092 175.800 0.281 0.000 0.653 169 F CA 1.167 59.251 58.000 0.141 0.000 1.266 169 F CB -1.897 37.129 39.000 0.043 0.000 1.666 169 F HN 1.301 nan 8.300 nan 0.000 0.314 170 G N -1.000 108.018 108.800 0.362 0.000 2.632 170 G HA2 -0.091 3.867 3.960 -0.003 0.000 0.224 170 G HA3 -0.091 3.867 3.960 -0.003 0.000 0.224 170 G C -2.847 172.290 174.900 0.396 0.000 1.341 170 G CA -0.639 44.652 45.100 0.318 0.000 0.880 170 G HN 0.232 nan 8.290 nan 0.000 0.566 171 P HA 0.200 nan 4.420 nan 0.000 0.276 171 P C 0.335 177.667 177.300 0.054 0.000 1.230 171 P CA 0.114 63.302 63.100 0.147 0.000 0.776 171 P CB 0.828 32.649 31.700 0.202 0.000 0.888 172 W N 4.372 125.251 121.300 -0.701 0.000 2.358 172 W HA -0.240 4.418 4.660 -0.003 0.000 0.303 172 W C 1.502 177.742 176.519 -0.465 0.000 1.208 172 W CA 1.377 58.060 57.345 -1.102 0.000 1.274 172 W CB -0.952 27.736 29.460 -1.287 0.000 1.138 172 W HN 0.308 nan 8.180 nan 0.000 0.515 173 Y N 0.818 121.136 120.300 0.029 0.000 2.114 173 Y HA -0.271 4.277 4.550 -0.003 0.000 0.284 173 Y C 2.507 178.294 175.900 -0.187 0.000 1.143 173 Y CA 1.991 60.041 58.100 -0.083 0.000 1.135 173 Y CB -1.251 37.218 38.460 0.015 0.000 0.980 173 Y HN -0.049 nan 8.280 nan 0.000 0.499 174 D N -1.422 119.042 120.400 0.106 0.000 2.178 174 D HA -0.181 4.457 4.640 -0.003 0.000 0.202 174 D C 1.997 178.344 176.300 0.078 0.000 0.974 174 D CA 1.161 55.201 54.000 0.067 0.000 0.841 174 D CB -0.401 40.451 40.800 0.086 0.000 0.953 174 D HN 0.459 nan 8.370 nan 0.000 0.478 175 H N 1.515 120.600 119.070 0.025 0.000 2.267 175 H HA -0.124 4.430 4.556 -0.003 0.000 0.297 175 H C 2.313 177.738 175.328 0.162 0.000 1.080 175 H CA 2.119 58.283 56.048 0.193 0.000 1.278 175 H CB 0.017 29.958 29.762 0.298 0.000 1.365 175 H HN 0.078 nan 8.280 nan 0.000 0.489 176 V N -0.604 119.325 119.914 0.024 0.000 2.427 176 V HA -0.131 3.987 4.120 -0.003 0.000 0.248 176 V C 2.321 178.468 176.094 0.089 0.000 1.051 176 V CA 1.708 64.022 62.300 0.023 0.000 1.048 176 V CB -0.447 31.119 31.823 -0.428 0.000 0.666 176 V HN 0.162 nan 8.190 nan 0.000 0.456 177 K N 0.855 121.242 120.400 -0.021 0.000 2.057 177 K HA -0.045 4.273 4.320 -0.003 0.000 0.206 177 K C 2.464 179.130 176.600 0.111 0.000 1.050 177 K CA 1.709 58.022 56.287 0.043 0.000 0.935 177 K CB -0.292 32.202 32.500 -0.011 0.000 0.715 177 K HN 0.533 nan 8.250 nan 0.000 0.439 178 S N 0.059 115.782 115.700 0.039 0.000 2.414 178 S HA -0.092 4.376 4.470 -0.003 0.000 0.227 178 S C 1.491 176.040 174.600 -0.085 0.000 1.022 178 S CA 0.706 58.875 58.200 -0.052 0.000 0.958 178 S CB -0.199 62.919 63.200 -0.138 0.000 0.797 178 S HN 0.377 nan 8.310 nan 0.000 0.493 179 W N 1.216 122.457 121.300 -0.097 0.000 2.402 179 W HA -0.022 4.636 4.660 -0.004 0.000 0.286 179 W C 2.178 178.717 176.519 0.034 0.000 1.221 179 W CA 0.373 57.607 57.345 -0.185 0.000 1.257 179 W CB -0.247 28.734 29.460 -0.799 0.000 1.120 179 W HN 0.388 nan 8.180 nan 0.000 0.551 180 W N 1.551 122.923 121.300 0.120 0.000 2.355 180 W HA -0.210 4.448 4.660 -0.003 0.000 0.309 180 W C 1.604 178.074 176.519 -0.082 0.000 1.206 180 W CA 1.565 58.824 57.345 -0.144 0.000 1.284 180 W CB -0.201 29.087 29.460 -0.287 0.000 1.145 180 W HN -0.151 nan 8.180 nan 0.000 0.502 181 E N 0.778 120.992 120.200 0.023 0.000 2.110 181 E HA -0.234 4.114 4.350 -0.003 0.000 0.193 181 E C 1.730 178.250 176.600 -0.135 0.000 0.988 181 E CA 1.379 57.715 56.400 -0.107 0.000 0.804 181 E CB -0.564 29.111 29.700 -0.042 0.000 0.745 181 E HN 0.153 nan 8.360 nan 0.000 0.458 182 K N 1.426 121.776 120.400 -0.083 0.000 2.280 182 K HA -0.125 4.192 4.320 -0.003 0.000 0.202 182 K C 1.945 178.562 176.600 0.027 0.000 1.047 182 K CA 0.842 57.089 56.287 -0.068 0.000 0.942 182 K CB -0.125 32.302 32.500 -0.121 0.000 0.739 182 K HN 0.096 nan 8.250 nan 0.000 0.457 183 R N 0.043 120.540 120.500 -0.004 0.000 2.241 183 R HA -0.108 4.230 4.340 -0.003 0.000 0.224 183 R C 1.040 177.299 176.300 -0.068 0.000 1.101 183 R CA 1.396 57.495 56.100 -0.001 0.000 0.995 183 R CB -0.180 30.047 30.300 -0.121 0.000 0.870 183 R HN 0.058 nan 8.270 nan 0.000 0.463 184 K N 0.376 120.698 120.400 -0.130 0.000 2.418 184 K HA 0.014 4.332 4.320 -0.003 0.000 0.195 184 K C 1.120 177.635 176.600 -0.141 0.000 1.035 184 K CA 0.902 57.107 56.287 -0.137 0.000 1.003 184 K CB 0.330 32.736 32.500 -0.156 0.000 0.793 184 K HN 0.401 nan 8.250 nan 0.000 0.494 185 E N -1.079 119.031 120.200 -0.149 0.000 2.372 185 E HA 0.088 4.436 4.350 -0.003 0.000 0.201 185 E C -0.414 175.806 176.600 -0.633 0.000 0.938 185 E CA 0.284 56.480 56.400 -0.341 0.000 0.944 185 E CB 0.560 30.076 29.700 -0.306 0.000 0.937 185 E HN 0.082 nan 8.360 nan 0.000 0.495 186 Y N -0.216 120.118 120.300 0.058 0.000 2.609 186 Y HA 0.389 4.937 4.550 -0.004 0.000 0.342 186 Y C -0.313 175.720 175.900 0.220 0.000 1.058 186 Y CA -1.175 57.037 58.100 0.187 0.000 1.055 186 Y CB 1.245 39.918 38.460 0.354 0.000 1.292 186 Y HN -0.332 nan 8.280 nan 0.000 0.476 187 R N 2.242 122.999 120.500 0.428 0.000 2.351 187 R HA 0.392 4.730 4.340 -0.003 0.000 0.321 187 R C -1.304 175.327 176.300 0.552 0.000 1.182 187 R CA 0.240 56.599 56.100 0.432 0.000 1.011 187 R CB -0.421 30.102 30.300 0.371 0.000 1.048 187 R HN 0.440 nan 8.270 nan 0.000 0.490 188 I N 4.256 125.059 120.570 0.389 0.000 2.439 188 I HA 0.128 4.296 4.170 -0.003 0.000 0.283 188 I C -0.695 175.414 176.117 -0.013 0.000 1.023 188 I CA -1.091 60.366 61.300 0.261 0.000 1.100 188 I CB 1.720 39.929 38.000 0.349 0.000 1.238 188 I HN 0.307 nan 8.210 nan 0.000 0.445 189 L N 8.096 129.024 121.223 -0.491 0.000 2.325 189 L HA 0.236 4.574 4.340 -0.003 0.000 0.284 189 L C -1.143 175.631 176.870 -0.161 0.000 1.089 189 L CA 0.216 54.702 54.840 -0.590 0.000 0.836 189 L CB -0.003 41.291 42.059 -1.275 0.000 1.184 189 L HN 0.432 nan 8.230 nan 0.000 0.444 190 Y N 6.033 126.283 120.300 -0.083 0.000 2.434 190 Y HA 0.543 5.091 4.550 -0.003 0.000 0.341 190 Y C -0.797 175.062 175.900 -0.068 0.000 0.965 190 Y CA -0.595 57.520 58.100 0.025 0.000 1.205 190 Y CB 0.683 39.268 38.460 0.208 0.000 1.121 190 Y HN 0.543 nan 8.280 nan 0.000 0.507 191 L N 5.579 126.692 121.223 -0.184 0.000 2.322 191 L HA 0.552 4.890 4.340 -0.003 0.000 0.269 191 L C -1.220 175.415 176.870 -0.391 0.000 1.012 191 L CA -1.019 53.731 54.840 -0.151 0.000 0.815 191 L CB 1.667 43.626 42.059 -0.167 0.000 1.295 191 L HN 0.479 nan 8.230 nan 0.000 0.438 192 F N -0.364 119.639 119.950 0.088 0.000 2.482 192 F HA 0.230 4.756 4.527 -0.003 0.000 0.331 192 F C 0.664 176.515 175.800 0.086 0.000 1.115 192 F CA -0.542 57.535 58.000 0.128 0.000 0.955 192 F CB 1.216 40.319 39.000 0.172 0.000 1.136 192 F HN 0.335 nan 8.300 nan 0.000 0.452 193 Y N 1.738 122.126 120.300 0.147 0.000 2.151 193 Y HA -0.296 4.252 4.550 -0.003 0.000 0.284 193 Y C 1.827 177.829 175.900 0.170 0.000 1.166 193 Y CA 2.151 60.322 58.100 0.117 0.000 1.163 193 Y CB 0.134 38.701 38.460 0.177 0.000 0.974 193 Y HN 0.641 nan 8.280 nan 0.000 0.511 194 E N 0.132 120.580 120.200 0.412 0.000 2.150 194 E HA -0.163 4.185 4.350 -0.003 0.000 0.193 194 E C 1.710 178.397 176.600 0.144 0.000 0.985 194 E CA 1.373 57.943 56.400 0.283 0.000 0.814 194 E CB -0.245 29.608 29.700 0.255 0.000 0.752 194 E HN 0.537 nan 8.360 nan 0.000 0.466 195 D N -0.216 120.270 120.400 0.144 0.000 2.144 195 D HA -0.123 4.514 4.640 -0.003 0.000 0.200 195 D C 1.776 178.075 176.300 -0.002 0.000 0.978 195 D CA 0.830 54.880 54.000 0.083 0.000 0.833 195 D CB -0.145 40.734 40.800 0.133 0.000 0.961 195 D HN 0.134 nan 8.370 nan 0.000 0.470 196 M N 0.702 120.229 119.600 -0.120 0.000 2.229 196 M HA -0.091 4.387 4.480 -0.003 0.000 0.264 196 M C 1.567 177.833 176.300 -0.056 0.000 1.063 196 M CA 1.260 56.377 55.300 -0.305 0.000 1.114 196 M CB 0.103 32.155 32.600 -0.913 0.000 1.387 196 M HN -0.277 nan 8.290 nan 0.000 0.420 197 K N 0.040 120.468 120.400 0.047 0.000 2.057 197 K HA -0.170 4.148 4.320 -0.003 0.000 0.206 197 K C 2.056 178.714 176.600 0.097 0.000 1.050 197 K CA 1.757 58.135 56.287 0.152 0.000 0.935 197 K CB -0.519 32.044 32.500 0.104 0.000 0.715 197 K HN 0.623 nan 8.250 nan 0.000 0.439 198 E N 0.235 120.476 120.200 0.068 0.000 2.076 198 E HA -0.112 4.236 4.350 -0.003 0.000 0.190 198 E C 0.225 176.855 176.600 0.050 0.000 0.979 198 E CA 0.647 57.081 56.400 0.056 0.000 0.807 198 E CB 0.294 30.025 29.700 0.051 0.000 0.761 198 E HN -0.001 nan 8.360 nan 0.000 0.454 199 N N -0.356 118.369 118.700 0.042 0.000 2.722 199 N HA 0.121 4.859 4.740 -0.003 0.000 0.242 199 N C -2.372 173.153 175.510 0.025 0.000 1.398 199 N CA -1.405 51.668 53.050 0.038 0.000 0.755 199 N CB 1.454 39.962 38.487 0.035 0.000 1.268 199 N HN -0.020 nan 8.380 nan 0.000 0.522 200 P HA -0.156 nan 4.420 nan 0.000 0.218 200 P C 1.267 178.577 177.300 0.016 0.000 1.149 200 P CA 0.973 64.083 63.100 0.016 0.000 0.817 200 P CB 0.773 32.539 31.700 0.110 0.000 0.785 201 K N -0.206 120.219 120.400 0.041 0.000 2.032 201 K HA -0.176 4.142 4.320 -0.003 0.000 0.209 201 K C 2.305 178.924 176.600 0.031 0.000 1.048 201 K CA 1.723 58.035 56.287 0.042 0.000 0.927 201 K CB -0.840 31.689 32.500 0.049 0.000 0.712 201 K HN 0.072 nan 8.250 nan 0.000 0.441 202 C N 1.700 121.018 119.300 0.029 0.000 2.413 202 C HA -0.073 4.385 4.460 -0.003 0.000 0.276 202 C C 2.402 177.404 174.990 0.021 0.000 1.248 202 C CA 1.156 60.192 59.018 0.030 0.000 1.742 202 C CB -0.770 26.990 27.740 0.034 0.000 2.017 202 C HN 0.509 nan 8.230 nan 0.000 0.481 203 E N 0.676 120.873 120.200 -0.005 0.000 2.107 203 E HA -0.058 4.290 4.350 -0.003 0.000 0.191 203 E C 2.043 178.621 176.600 -0.036 0.000 0.982 203 E CA 1.233 57.613 56.400 -0.033 0.000 0.809 203 E CB -0.482 29.159 29.700 -0.100 0.000 0.756 203 E HN 0.728 nan 8.360 nan 0.000 0.459 204 I N 1.192 121.743 120.570 -0.031 0.000 2.394 204 I HA -0.278 3.890 4.170 -0.003 0.000 0.251 204 I C 2.447 178.583 176.117 0.032 0.000 1.136 204 I CA 1.022 62.319 61.300 -0.005 0.000 1.425 204 I CB -0.265 37.742 38.000 0.013 0.000 1.079 204 I HN 0.080 nan 8.210 nan 0.000 0.425 205 Q N 0.822 120.645 119.800 0.038 0.000 2.124 205 Q HA -0.215 4.123 4.340 -0.003 0.000 0.202 205 Q C 2.180 178.220 176.000 0.067 0.000 0.977 205 Q CA 1.383 57.218 55.803 0.053 0.000 0.850 205 Q CB -0.066 28.702 28.738 0.049 0.000 0.901 205 Q HN 0.465 nan 8.270 nan 0.000 0.429 206 K N 0.458 120.893 120.400 0.058 0.000 2.057 206 K HA -0.142 4.176 4.320 -0.003 0.000 0.207 206 K C 2.017 178.681 176.600 0.107 0.000 1.049 206 K CA 1.179 57.511 56.287 0.074 0.000 0.931 206 K CB -0.136 32.392 32.500 0.047 0.000 0.714 206 K HN 0.200 nan 8.250 nan 0.000 0.440 207 I N 1.160 121.778 120.570 0.080 0.000 2.179 207 I HA -0.307 3.861 4.170 -0.003 0.000 0.242 207 I C 2.213 178.444 176.117 0.190 0.000 1.088 207 I CA 1.247 62.626 61.300 0.131 0.000 1.357 207 I CB -0.277 37.762 38.000 0.065 0.000 1.051 207 I HN 0.118 nan 8.210 nan 0.000 0.409 208 L N 0.475 121.776 121.223 0.131 0.000 2.046 208 L HA -0.252 4.086 4.340 -0.003 0.000 0.208 208 L C 2.662 179.606 176.870 0.123 0.000 1.077 208 L CA 1.493 56.404 54.840 0.119 0.000 0.747 208 L CB -0.619 41.492 42.059 0.087 0.000 0.896 208 L HN 0.216 nan 8.230 nan 0.000 0.432 209 K N -0.133 120.345 120.400 0.130 0.000 2.057 209 K HA -0.242 4.076 4.320 -0.003 0.000 0.207 209 K C 2.243 178.945 176.600 0.170 0.000 1.049 209 K CA 1.652 58.015 56.287 0.127 0.000 0.931 209 K CB -0.200 32.372 32.500 0.121 0.000 0.714 209 K HN 0.102 nan 8.250 nan 0.000 0.440 210 F N 1.663 121.647 119.950 0.057 0.000 2.171 210 F HA -0.124 4.402 4.527 -0.002 0.000 0.300 210 F C 1.572 177.414 175.800 0.070 0.000 1.090 210 F CA 1.270 59.310 58.000 0.066 0.000 1.293 210 F CB -0.049 38.993 39.000 0.070 0.000 1.013 210 F HN -0.031 nan 8.300 nan 0.000 0.486 211 L N 0.154 121.425 121.223 0.080 0.000 2.610 211 L HA -0.008 4.330 4.340 -0.003 0.000 0.232 211 L C 0.347 177.199 176.870 -0.030 0.000 1.149 211 L CA 0.581 55.415 54.840 -0.011 0.000 0.872 211 L CB -0.811 41.318 42.059 0.116 0.000 0.992 211 L HN 0.162 nan 8.230 nan 0.000 0.447 212 E N 0.288 120.482 120.200 -0.010 0.000 2.320 212 E HA -0.208 4.140 4.350 -0.003 0.000 0.234 212 E C -0.253 176.348 176.600 0.002 0.000 1.183 212 E CA 0.489 56.884 56.400 -0.008 0.000 0.713 212 E CB -1.254 28.425 29.700 -0.035 0.000 1.226 212 E HN 0.459 nan 8.360 nan 0.000 0.382 213 K N 0.945 121.360 120.400 0.024 0.000 2.345 213 K HA 0.359 4.677 4.320 -0.003 0.000 0.255 213 K C -0.868 175.751 176.600 0.033 0.000 0.934 213 K CA -0.870 55.431 56.287 0.023 0.000 0.801 213 K CB 1.479 33.999 32.500 0.034 0.000 1.137 213 K HN -0.025 nan 8.250 nan 0.000 0.424 214 D N 4.264 124.678 120.400 0.023 0.000 2.440 214 D HA 0.332 4.970 4.640 -0.003 0.000 0.239 214 D C -0.741 175.574 176.300 0.025 0.000 1.084 214 D CA -0.588 53.428 54.000 0.027 0.000 0.843 214 D CB 0.576 41.389 40.800 0.021 0.000 1.097 214 D HN 0.517 nan 8.370 nan 0.000 0.531 215 I N 0.162 120.751 120.570 0.032 0.000 2.846 215 I HA 0.749 4.917 4.170 -0.003 0.000 0.307 215 I C -2.405 173.731 176.117 0.032 0.000 1.053 215 I CA -2.601 58.718 61.300 0.031 0.000 1.050 215 I CB 1.685 39.709 38.000 0.040 0.000 1.239 215 I HN 0.086 nan 8.210 nan 0.000 0.439 216 P HA 0.098 nan 4.420 nan 0.000 0.269 216 P C 0.305 177.625 177.300 0.035 0.000 1.209 216 P CA -0.052 63.065 63.100 0.028 0.000 0.776 216 P CB 0.776 32.491 31.700 0.024 0.000 0.876 217 E N 2.054 122.273 120.200 0.033 0.000 2.114 217 E HA -0.281 4.067 4.350 -0.003 0.000 0.199 217 E C 1.262 177.886 176.600 0.041 0.000 1.008 217 E CA 1.934 58.356 56.400 0.037 0.000 0.810 217 E CB -0.316 29.403 29.700 0.031 0.000 0.739 217 E HN 0.524 nan 8.360 nan 0.000 0.456 218 E N -0.550 119.671 120.200 0.035 0.000 2.150 218 E HA -0.151 4.197 4.350 -0.003 0.000 0.193 218 E C 1.923 178.553 176.600 0.050 0.000 0.985 218 E CA 0.992 57.414 56.400 0.037 0.000 0.814 218 E CB -0.052 29.663 29.700 0.026 0.000 0.752 218 E HN 0.361 nan 8.360 nan 0.000 0.466 219 I N 0.758 121.358 120.570 0.049 0.000 2.286 219 I HA -0.180 3.988 4.170 -0.003 0.000 0.245 219 I C 2.446 178.610 176.117 0.077 0.000 1.104 219 I CA 0.656 61.992 61.300 0.059 0.000 1.397 219 I CB -0.969 37.060 38.000 0.048 0.000 1.072 219 I HN 0.188 nan 8.210 nan 0.000 0.417 220 L N 1.839 123.104 121.223 0.070 0.000 2.043 220 L HA -0.217 4.121 4.340 -0.003 0.000 0.212 220 L C 2.084 179.012 176.870 0.096 0.000 1.075 220 L CA 1.975 56.861 54.840 0.078 0.000 0.752 220 L CB -0.953 41.145 42.059 0.065 0.000 0.891 220 L HN 0.203 nan 8.230 nan 0.000 0.432 221 N N -0.134 118.620 118.700 0.090 0.000 2.244 221 N HA -0.196 4.542 4.740 -0.003 0.000 0.183 221 N C 1.825 177.427 175.510 0.154 0.000 1.016 221 N CA 1.266 54.379 53.050 0.105 0.000 0.866 221 N CB -0.222 38.309 38.487 0.073 0.000 0.980 221 N HN 0.477 nan 8.380 nan 0.000 0.430 222 K N 0.833 121.330 120.400 0.160 0.000 2.057 222 K HA 0.046 4.364 4.320 -0.003 0.000 0.206 222 K C 1.942 178.755 176.600 0.355 0.000 1.050 222 K CA 0.684 57.129 56.287 0.263 0.000 0.935 222 K CB -0.003 32.611 32.500 0.189 0.000 0.715 222 K HN 0.059 nan 8.250 nan 0.000 0.439 223 I N 0.865 121.567 120.570 0.220 0.000 2.252 223 I HA -0.272 3.896 4.170 -0.003 0.000 0.245 223 I C 2.236 178.476 176.117 0.205 0.000 1.102 223 I CA 0.535 61.953 61.300 0.197 0.000 1.385 223 I CB -0.223 37.856 38.000 0.131 0.000 1.064 223 I HN 0.184 nan 8.210 nan 0.000 0.414 224 L N 0.292 121.622 121.223 0.178 0.000 1.990 224 L HA -0.300 4.038 4.340 -0.003 0.000 0.213 224 L C 2.533 179.495 176.870 0.155 0.000 1.072 224 L CA 2.026 56.962 54.840 0.161 0.000 0.755 224 L CB -0.908 41.234 42.059 0.139 0.000 0.889 224 L HN 0.246 nan 8.230 nan 0.000 0.432 225 Y N -0.565 119.765 120.300 0.050 0.000 2.145 225 Y HA -0.271 4.277 4.550 -0.004 0.000 0.286 225 Y C 2.611 178.436 175.900 -0.126 0.000 1.145 225 Y CA 2.183 60.242 58.100 -0.070 0.000 1.148 225 Y CB -0.340 38.019 38.460 -0.169 0.000 0.981 225 Y HN 0.368 nan 8.280 nan 0.000 0.507 226 H N -1.169 117.946 119.070 0.075 0.000 2.547 226 H HA 0.044 4.598 4.556 -0.003 0.000 0.272 226 H C 1.902 177.212 175.328 -0.029 0.000 0.989 226 H CA 1.125 57.169 56.048 -0.006 0.000 1.214 226 H CB -0.050 29.772 29.762 0.099 0.000 1.389 226 H HN 0.431 nan 8.280 nan 0.000 0.577 227 S N 0.320 116.089 115.700 0.115 0.000 2.557 227 S HA 0.029 4.497 4.470 -0.003 0.000 0.223 227 S C 0.990 175.658 174.600 0.115 0.000 0.969 227 S CA -0.444 57.861 58.200 0.176 0.000 0.927 227 S CB 0.023 63.406 63.200 0.305 0.000 0.806 227 S HN 0.254 nan 8.310 nan 0.000 0.489 228 S N 0.829 116.501 115.700 -0.046 0.000 2.585 228 S HA 0.364 4.832 4.470 -0.003 0.000 0.273 228 S C 0.590 175.083 174.600 -0.180 0.000 1.339 228 S CA -0.690 57.449 58.200 -0.102 0.000 1.028 228 S CB 0.100 63.200 63.200 -0.168 0.000 0.906 228 S HN 0.266 nan 8.310 nan 0.000 0.528 229 F N 2.451 122.191 119.950 -0.349 0.000 2.126 229 F HA -0.089 4.436 4.527 -0.003 0.000 0.299 229 F C 2.476 178.150 175.800 -0.209 0.000 1.096 229 F CA 2.061 59.864 58.000 -0.328 0.000 1.255 229 F CB -0.867 37.931 39.000 -0.336 0.000 0.997 229 F HN 0.661 nan 8.300 nan 0.000 0.479 230 S N -0.225 115.387 115.700 -0.147 0.000 2.370 230 S HA -0.187 4.281 4.470 -0.003 0.000 0.226 230 S C 2.164 176.598 174.600 -0.276 0.000 1.033 230 S CA 1.510 59.592 58.200 -0.196 0.000 1.011 230 S CB -0.635 62.500 63.200 -0.109 0.000 0.852 230 S HN 0.264 nan 8.310 nan 0.000 0.457 231 V N 1.761 121.493 119.914 -0.304 0.000 2.346 231 V HA -0.081 4.037 4.120 -0.003 0.000 0.244 231 V C 2.218 178.178 176.094 -0.225 0.000 1.037 231 V CA 1.508 63.641 62.300 -0.278 0.000 1.029 231 V CB -0.571 31.013 31.823 -0.398 0.000 0.663 231 V HN 0.454 nan 8.190 nan 0.000 0.454 232 M N 0.492 119.943 119.600 -0.248 0.000 2.159 232 M HA -0.195 4.283 4.480 -0.003 0.000 0.263 232 M C 2.279 178.424 176.300 -0.259 0.000 1.063 232 M CA 1.937 57.116 55.300 -0.201 0.000 1.110 232 M CB -0.532 31.971 32.600 -0.162 0.000 1.374 232 M HN 0.441 nan 8.290 nan 0.000 0.411 233 K N -0.074 120.040 120.400 -0.477 0.000 2.209 233 K HA -0.135 4.183 4.320 -0.003 0.000 0.204 233 K C 1.017 177.471 176.600 -0.243 0.000 1.048 233 K CA 1.228 57.227 56.287 -0.480 0.000 0.940 233 K CB -0.107 31.866 32.500 -0.878 0.000 0.729 233 K HN 0.243 nan 8.250 nan 0.000 0.451 234 E N 0.883 120.959 120.200 -0.205 0.000 2.481 234 E HA 0.020 4.368 4.350 -0.003 0.000 0.198 234 E C -0.369 176.175 176.600 -0.093 0.000 1.027 234 E CA 0.007 56.331 56.400 -0.126 0.000 0.900 234 E CB 0.043 29.679 29.700 -0.107 0.000 0.993 234 E HN 0.271 nan 8.360 nan 0.000 0.482 235 N N 2.604 121.246 118.700 -0.096 0.000 2.415 235 N HA 0.059 4.797 4.740 -0.003 0.000 0.246 235 N C -1.849 173.615 175.510 -0.076 0.000 1.078 235 N CA -2.023 50.985 53.050 -0.070 0.000 0.942 235 N CB 1.310 39.762 38.487 -0.059 0.000 1.140 235 N HN -0.214 nan 8.380 nan 0.000 0.501 236 P HA -0.028 nan 4.420 nan 0.000 0.225 236 P C 0.518 177.754 177.300 -0.108 0.000 1.148 236 P CA 0.830 63.881 63.100 -0.080 0.000 0.779 236 P CB 0.340 32.000 31.700 -0.068 0.000 0.780 237 S N -0.950 114.681 115.700 -0.116 0.000 2.562 237 S HA 0.203 4.671 4.470 -0.003 0.000 0.221 237 S C 1.728 176.206 174.600 -0.204 0.000 0.975 237 S CA 0.774 58.874 58.200 -0.167 0.000 0.918 237 S CB -0.182 62.937 63.200 -0.135 0.000 0.772 237 S HN 0.219 nan 8.310 nan 0.000 0.531 238 A N 1.905 124.633 122.820 -0.154 0.000 2.312 238 A HA 0.182 4.500 4.320 -0.003 0.000 0.215 238 A C 1.257 178.778 177.584 -0.104 0.000 1.256 238 A CA -0.034 51.919 52.037 -0.140 0.000 0.966 238 A CB 0.049 19.011 19.000 -0.063 0.000 1.053 238 A HN 0.487 nan 8.150 nan 0.000 0.510 239 N N -2.089 116.574 118.700 -0.063 0.000 2.230 239 N HA 0.072 4.810 4.740 -0.003 0.000 0.202 239 N C 0.017 175.660 175.510 0.222 0.000 1.119 239 N CA -0.076 53.023 53.050 0.082 0.000 0.851 239 N CB -0.515 37.990 38.487 0.031 0.000 0.990 239 N HN 0.309 nan 8.380 nan 0.000 0.497 240 Y N -0.927 119.363 120.300 -0.017 0.000 4.881 240 Y HA -0.321 4.227 4.550 -0.003 0.000 0.241 240 Y C 1.579 177.581 175.900 0.170 0.000 0.985 240 Y CA 1.226 59.387 58.100 0.102 0.000 1.976 240 Y CB -2.522 35.892 38.460 -0.077 0.000 1.528 240 Y HN 0.432 nan 8.280 nan 0.000 0.581 241 T N -4.519 110.040 114.554 0.009 0.000 3.072 241 T HA -0.100 4.248 4.350 -0.003 0.000 0.266 241 T C 1.602 176.286 174.700 -0.026 0.000 1.127 241 T CA 1.241 63.198 62.100 -0.238 0.000 1.107 241 T CB -0.361 68.328 68.868 -0.297 0.000 0.910 241 T HN 0.594 nan 8.240 nan 0.000 0.513 242 T N -1.068 113.530 114.554 0.072 0.000 3.081 242 T HA 0.301 4.649 4.350 -0.003 0.000 0.255 242 T C 0.954 175.773 174.700 0.198 0.000 1.113 242 T CA -0.410 61.756 62.100 0.109 0.000 1.082 242 T CB -0.402 68.512 68.868 0.077 0.000 0.939 242 T HN 0.129 nan 8.240 nan 0.000 0.506 243 M N 2.002 121.744 119.600 0.236 0.000 2.245 243 M HA 0.209 4.686 4.480 -0.003 0.000 0.335 243 M C 0.489 176.854 176.300 0.109 0.000 1.155 243 M CA 0.218 55.599 55.300 0.135 0.000 1.055 243 M CB -0.091 32.612 32.600 0.171 0.000 1.670 243 M HN 0.355 nan 8.290 nan 0.000 0.447 244 M N 4.033 123.673 119.600 0.067 0.000 2.261 244 M HA -0.098 4.379 4.480 -0.003 0.000 0.350 244 M C 1.495 177.813 176.300 0.030 0.000 1.343 244 M CA 0.300 55.632 55.300 0.054 0.000 1.003 244 M CB 0.169 32.805 32.600 0.060 0.000 1.848 244 M HN 0.433 nan 8.290 nan 0.000 0.456 245 K N 2.222 122.637 120.400 0.024 0.000 2.152 245 K HA -0.180 4.138 4.320 -0.003 0.000 0.206 245 K C 1.408 177.954 176.600 -0.090 0.000 1.048 245 K CA 1.658 57.945 56.287 0.001 0.000 0.933 245 K CB -0.177 32.327 32.500 0.007 0.000 0.721 245 K HN 0.589 nan 8.250 nan 0.000 0.447 246 E N 0.883 121.011 120.200 -0.121 0.000 2.268 246 E HA -0.100 4.248 4.350 -0.003 0.000 0.195 246 E C 1.781 177.974 176.600 -0.678 0.000 0.995 246 E CA 0.768 56.978 56.400 -0.316 0.000 0.836 246 E CB 0.111 29.726 29.700 -0.142 0.000 0.763 246 E HN 0.244 nan 8.360 nan 0.000 0.491 247 E N -0.862 119.135 120.200 -0.339 0.000 2.102 247 E HA 0.102 4.450 4.350 -0.003 0.000 0.190 247 E C 0.340 176.801 176.600 -0.231 0.000 0.971 247 E CA 0.680 56.915 56.400 -0.275 0.000 0.821 247 E CB 0.311 29.994 29.700 -0.028 0.000 0.777 247 E HN 0.236 nan 8.360 nan 0.000 0.460 248 M N 1.002 120.524 119.600 -0.131 0.000 2.213 248 M HA 0.204 4.682 4.480 -0.003 0.000 0.286 248 M C -1.270 174.994 176.300 -0.060 0.000 1.008 248 M CA -0.607 54.623 55.300 -0.117 0.000 0.937 248 M CB 2.554 35.124 32.600 -0.049 0.000 1.600 248 M HN -0.270 nan 8.290 nan 0.000 0.450 249 D N 2.133 122.467 120.400 -0.111 0.000 2.473 249 D HA 0.226 4.864 4.640 -0.003 0.000 0.226 249 D C 0.802 177.089 176.300 -0.022 0.000 1.089 249 D CA -0.032 53.952 54.000 -0.028 0.000 0.883 249 D CB 0.597 41.364 40.800 -0.056 0.000 1.029 249 D HN 0.597 nan 8.370 nan 0.000 0.517 250 H N 1.440 120.534 119.070 0.040 0.000 2.521 250 H HA -0.030 4.524 4.556 -0.003 0.000 0.286 250 H C 1.313 176.661 175.328 0.033 0.000 1.034 250 H CA 0.516 56.602 56.048 0.063 0.000 1.278 250 H CB 0.559 30.372 29.762 0.085 0.000 1.386 250 H HN 0.290 nan 8.280 nan 0.000 0.567 251 S N 0.190 115.961 115.700 0.117 0.000 2.453 251 S HA -0.059 4.409 4.470 -0.003 0.000 0.231 251 S C 2.387 177.004 174.600 0.027 0.000 1.005 251 S CA 0.338 58.573 58.200 0.060 0.000 0.949 251 S CB 0.047 63.272 63.200 0.040 0.000 0.774 251 S HN 0.133 nan 8.310 nan 0.000 0.510 252 V N 0.014 119.934 119.914 0.010 0.000 2.302 252 V HA 0.115 4.233 4.120 -0.003 0.000 0.243 252 V C 0.964 177.058 176.094 0.000 0.000 1.036 252 V CA 0.994 63.288 62.300 -0.010 0.000 1.020 252 V CB 0.020 31.817 31.823 -0.043 0.000 0.657 252 V HN 0.420 nan 8.190 nan 0.000 0.453 253 S N -0.563 115.135 115.700 -0.002 0.000 2.562 253 S HA 0.481 4.949 4.470 -0.003 0.000 0.274 253 S C -3.086 171.528 174.600 0.023 0.000 1.160 253 S CA -1.013 57.186 58.200 -0.001 0.000 0.933 253 S CB 2.121 65.336 63.200 0.025 0.000 1.100 253 S HN 0.080 nan 8.310 nan 0.000 0.468 254 P HA 0.240 nan 4.420 nan 0.000 0.275 254 P C 0.565 177.988 177.300 0.204 0.000 1.228 254 P CA -0.441 62.790 63.100 0.220 0.000 0.786 254 P CB 0.302 32.128 31.700 0.211 0.000 0.927 255 F N 1.867 121.932 119.950 0.191 0.000 2.102 255 F HA -0.076 4.449 4.527 -0.003 0.000 0.298 255 F C 1.252 177.147 175.800 0.159 0.000 1.105 255 F CA 1.410 59.503 58.000 0.155 0.000 1.239 255 F CB 0.063 39.205 39.000 0.236 0.000 0.991 255 F HN 0.094 nan 8.300 nan 0.000 0.474 256 M N 1.832 121.695 119.600 0.439 0.000 2.725 256 M HA 0.119 4.597 4.480 -0.003 0.000 0.322 256 M C 1.120 177.618 176.300 0.331 0.000 1.393 256 M CA 0.416 55.930 55.300 0.357 0.000 1.452 256 M CB 0.239 32.917 32.600 0.130 0.000 1.242 256 M HN 0.303 nan 8.290 nan 0.000 0.487 257 R N 2.261 122.887 120.500 0.210 0.000 2.041 257 R HA 0.042 4.380 4.340 -0.003 0.000 0.221 257 R C 1.267 177.600 176.300 0.055 0.000 1.196 257 R CA 1.247 57.383 56.100 0.061 0.000 0.969 257 R CB 0.572 30.815 30.300 -0.094 0.000 0.858 257 R HN 0.487 nan 8.270 nan 0.000 0.444 258 K N -2.397 117.939 120.400 -0.108 0.000 2.493 258 K HA 0.202 4.520 4.320 -0.003 0.000 0.201 258 K C 0.340 176.437 176.600 -0.839 0.000 1.355 258 K CA 0.593 56.705 56.287 -0.291 0.000 0.953 258 K CB 1.349 33.704 32.500 -0.242 0.000 1.316 258 K HN 0.432 nan 8.250 nan 0.000 0.522 259 G N 3.430 111.747 108.800 -0.804 0.000 2.221 259 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.265 259 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.265 259 G C 0.102 174.666 174.900 -0.560 0.000 1.041 259 G CA 0.894 45.387 45.100 -1.012 0.000 0.807 259 G HN 0.430 nan 8.290 nan 0.000 0.502 260 I N -3.507 116.895 120.570 -0.279 0.000 3.133 260 I HA 0.891 5.059 4.170 -0.003 0.000 0.311 260 I C 0.143 176.301 176.117 0.069 0.000 1.072 260 I CA -1.274 59.959 61.300 -0.110 0.000 1.015 260 I CB 2.121 40.029 38.000 -0.154 0.000 1.233 260 I HN -0.029 nan 8.210 nan 0.000 0.473 261 S N 1.082 116.848 115.700 0.110 0.000 2.489 261 S HA 0.668 5.136 4.470 -0.003 0.000 0.291 261 S C 0.561 175.178 174.600 0.028 0.000 1.151 261 S CA 0.289 58.569 58.200 0.134 0.000 1.082 261 S CB 1.215 64.543 63.200 0.213 0.000 1.019 261 S HN 1.323 nan 8.310 nan 0.000 0.492 262 G N 2.663 111.487 108.800 0.040 0.000 2.163 262 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.213 262 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.213 262 G C 0.400 175.089 174.900 -0.350 0.000 0.991 262 G CA 0.211 45.221 45.100 -0.150 0.000 0.653 262 G HN 0.691 nan 8.290 nan 0.000 0.518 263 D N 0.289 120.587 120.400 -0.170 0.000 2.309 263 D HA -0.070 4.568 4.640 -0.003 0.000 0.212 263 D C 2.312 178.514 176.300 -0.163 0.000 0.968 263 D CA 1.544 55.433 54.000 -0.186 0.000 0.882 263 D CB -0.288 40.438 40.800 -0.124 0.000 0.918 263 D HN 0.718 nan 8.370 nan 0.000 0.503 264 W N 1.126 122.350 121.300 -0.127 0.000 2.331 264 W HA -0.191 4.467 4.660 -0.003 0.000 0.291 264 W C 1.228 177.705 176.519 -0.069 0.000 1.214 264 W CA 0.569 57.871 57.345 -0.071 0.000 1.228 264 W CB -0.818 28.479 29.460 -0.272 0.000 1.135 264 W HN -0.013 nan 8.180 nan 0.000 0.537 265 K N 1.029 120.824 120.400 -1.008 0.000 2.209 265 K HA -0.150 4.168 4.320 -0.003 0.000 0.204 265 K C 1.556 177.917 176.600 -0.398 0.000 1.048 265 K CA 1.913 57.630 56.287 -0.951 0.000 0.940 265 K CB -0.391 31.442 32.500 -1.111 0.000 0.729 265 K HN 0.314 nan 8.250 nan 0.000 0.451 266 N N 0.283 118.797 118.700 -0.310 0.000 2.457 266 N HA -0.132 4.606 4.740 -0.003 0.000 0.180 266 N C 1.731 177.127 175.510 -0.190 0.000 1.050 266 N CA 0.507 53.428 53.050 -0.215 0.000 0.906 266 N CB 0.178 38.545 38.487 -0.200 0.000 0.968 266 N HN 0.117 nan 8.380 nan 0.000 0.445 267 Q N -0.386 119.301 119.800 -0.187 0.000 2.462 267 Q HA 0.232 4.570 4.340 -0.003 0.000 0.224 267 Q C -0.570 175.221 176.000 -0.348 0.000 0.911 267 Q CA 0.229 55.771 55.803 -0.435 0.000 0.925 267 Q CB 0.326 28.634 28.738 -0.717 0.000 1.063 267 Q HN 0.087 nan 8.270 nan 0.000 0.572 268 F N 2.052 121.949 119.950 -0.089 0.000 2.495 268 F HA 0.189 4.714 4.527 -0.003 0.000 0.365 268 F C 0.879 176.765 175.800 0.143 0.000 1.090 268 F CA -0.023 58.099 58.000 0.203 0.000 1.235 268 F CB 0.716 39.923 39.000 0.346 0.000 1.119 268 F HN -0.009 nan 8.300 nan 0.000 0.562 269 T N -0.026 114.724 114.554 0.327 0.000 2.802 269 T HA 0.149 4.497 4.350 -0.003 0.000 0.305 269 T C 1.257 176.152 174.700 0.325 0.000 1.053 269 T CA -0.895 61.350 62.100 0.243 0.000 1.058 269 T CB 0.959 69.937 68.868 0.183 0.000 0.988 269 T HN 0.339 nan 8.240 nan 0.000 0.539 270 V N 2.036 122.095 119.914 0.241 0.000 2.332 270 V HA -0.163 3.955 4.120 -0.003 0.000 0.248 270 V C 3.069 179.347 176.094 0.306 0.000 1.055 270 V CA 2.349 64.823 62.300 0.290 0.000 1.038 270 V CB -1.678 30.260 31.823 0.191 0.000 0.651 270 V HN 1.091 nan 8.190 nan 0.000 0.450 271 A N -0.940 122.010 122.820 0.217 0.000 1.902 271 A HA -0.283 4.035 4.320 -0.003 0.000 0.217 271 A C 2.177 179.888 177.584 0.211 0.000 1.181 271 A CA 1.908 54.048 52.037 0.171 0.000 0.623 271 A CB -0.472 18.598 19.000 0.117 0.000 0.818 271 A HN 0.614 nan 8.150 nan 0.000 0.443 272 Q N -1.973 117.997 119.800 0.283 0.000 2.084 272 Q HA -0.208 4.130 4.340 -0.003 0.000 0.202 272 Q C 2.010 178.341 176.000 0.552 0.000 0.978 272 Q CA 1.846 57.861 55.803 0.355 0.000 0.844 272 Q CB -0.389 28.550 28.738 0.336 0.000 0.898 272 Q HN 0.851 nan 8.270 nan 0.000 0.426 273 Y N 1.770 122.345 120.300 0.458 0.000 2.114 273 Y HA -0.227 4.321 4.550 -0.003 0.000 0.284 273 Y C 1.745 177.743 175.900 0.162 0.000 1.143 273 Y CA 1.850 60.097 58.100 0.245 0.000 1.135 273 Y CB -0.155 38.422 38.460 0.195 0.000 0.980 273 Y HN 0.071 nan 8.280 nan 0.000 0.499 274 E N 0.221 120.370 120.200 -0.085 0.000 2.077 274 E HA -0.245 4.103 4.350 -0.003 0.000 0.193 274 E C 2.222 178.763 176.600 -0.098 0.000 0.989 274 E CA 1.433 57.699 56.400 -0.222 0.000 0.800 274 E CB -0.217 29.452 29.700 -0.053 0.000 0.746 274 E HN 0.457 nan 8.360 nan 0.000 0.452 275 K N 0.507 120.928 120.400 0.035 0.000 2.057 275 K HA -0.171 4.147 4.320 -0.003 0.000 0.207 275 K C 2.016 178.658 176.600 0.069 0.000 1.049 275 K CA 1.016 57.332 56.287 0.048 0.000 0.931 275 K CB -0.181 32.367 32.500 0.081 0.000 0.714 275 K HN 0.042 nan 8.250 nan 0.000 0.440 276 F N 2.229 122.194 119.950 0.025 0.000 2.134 276 F HA -0.188 4.337 4.527 -0.004 0.000 0.299 276 F C 2.136 177.924 175.800 -0.020 0.000 1.097 276 F CA 1.516 59.557 58.000 0.068 0.000 1.264 276 F CB 0.084 39.190 39.000 0.176 0.000 1.001 276 F HN 0.089 nan 8.300 nan 0.000 0.479 277 E N 0.348 120.554 120.200 0.010 0.000 2.077 277 E HA -0.256 4.091 4.350 -0.003 0.000 0.193 277 E C 2.140 178.695 176.600 -0.076 0.000 0.989 277 E CA 1.385 57.718 56.400 -0.111 0.000 0.800 277 E CB -0.633 28.859 29.700 -0.346 0.000 0.746 277 E HN 0.629 nan 8.360 nan 0.000 0.452 278 E N 0.792 120.934 120.200 -0.097 0.000 2.077 278 E HA -0.227 4.121 4.350 -0.003 0.000 0.193 278 E C 1.750 178.293 176.600 -0.095 0.000 0.989 278 E CA 1.548 57.899 56.400 -0.081 0.000 0.800 278 E CB -0.018 29.638 29.700 -0.073 0.000 0.746 278 E HN 0.125 nan 8.360 nan 0.000 0.452 279 D N -0.961 119.358 120.400 -0.135 0.000 2.117 279 D HA -0.214 4.423 4.640 -0.003 0.000 0.198 279 D C 1.901 178.053 176.300 -0.247 0.000 0.982 279 D CA 1.143 55.016 54.000 -0.210 0.000 0.828 279 D CB -0.260 40.383 40.800 -0.261 0.000 0.967 279 D HN 0.291 nan 8.370 nan 0.000 0.464 280 Y N 0.351 120.438 120.300 -0.354 0.000 2.128 280 Y HA -0.215 4.333 4.550 -0.003 0.000 0.284 280 Y C 2.137 177.959 175.900 -0.130 0.000 1.154 280 Y CA 1.554 59.515 58.100 -0.231 0.000 1.149 280 Y CB -0.351 38.008 38.460 -0.170 0.000 0.976 280 Y HN -0.083 nan 8.280 nan 0.000 0.505 281 V N 0.742 120.698 119.914 0.069 0.000 2.332 281 V HA -0.344 3.774 4.120 -0.003 0.000 0.248 281 V C 2.201 178.224 176.094 -0.119 0.000 1.055 281 V CA 2.374 64.673 62.300 -0.001 0.000 1.038 281 V CB -0.599 31.227 31.823 0.006 0.000 0.651 281 V HN 0.373 nan 8.190 nan 0.000 0.450 282 K N -0.023 120.293 120.400 -0.140 0.000 2.057 282 K HA -0.172 4.146 4.320 -0.003 0.000 0.207 282 K C 2.196 178.676 176.600 -0.199 0.000 1.049 282 K CA 1.412 57.606 56.287 -0.155 0.000 0.931 282 K CB -0.200 32.209 32.500 -0.153 0.000 0.714 282 K HN 0.403 nan 8.250 nan 0.000 0.440 283 K N -0.302 119.927 120.400 -0.284 0.000 2.296 283 K HA 0.076 4.394 4.320 -0.003 0.000 0.200 283 K C 1.457 177.906 176.600 -0.252 0.000 1.048 283 K CA 0.646 56.742 56.287 -0.318 0.000 0.966 283 K CB 0.271 32.437 32.500 -0.558 0.000 0.754 283 K HN 0.058 nan 8.250 nan 0.000 0.466 284 M N -0.001 119.421 119.600 -0.296 0.000 2.333 284 M HA 0.082 4.560 4.480 -0.003 0.000 0.257 284 M C 0.832 177.006 176.300 -0.210 0.000 1.078 284 M CA 0.649 55.784 55.300 -0.276 0.000 1.005 284 M CB 0.370 32.694 32.600 -0.461 0.000 1.444 284 M HN 0.085 nan 8.290 nan 0.000 0.496 285 E N 1.321 121.413 120.200 -0.180 0.000 2.268 285 E HA -0.164 4.184 4.350 -0.003 0.000 0.195 285 E C 0.666 177.193 176.600 -0.122 0.000 0.995 285 E CA 1.031 57.335 56.400 -0.160 0.000 0.836 285 E CB 0.131 29.756 29.700 -0.125 0.000 0.763 285 E HN 0.517 nan 8.360 nan 0.000 0.491 286 D N -0.130 120.215 120.400 -0.093 0.000 2.370 286 D HA 0.003 4.641 4.640 -0.003 0.000 0.230 286 D C -0.242 176.049 176.300 -0.016 0.000 1.143 286 D CA 0.005 53.977 54.000 -0.046 0.000 0.834 286 D CB 0.422 41.200 40.800 -0.038 0.000 0.944 286 D HN -0.155 nan 8.370 nan 0.000 0.504 287 S N -0.747 114.927 115.700 -0.043 0.000 2.541 287 S HA 0.350 4.818 4.470 -0.003 0.000 0.280 287 S C 0.869 175.472 174.600 0.005 0.000 1.112 287 S CA -0.354 57.852 58.200 0.010 0.000 0.925 287 S CB 1.503 64.672 63.200 -0.051 0.000 1.067 287 S HN 0.159 nan 8.310 nan 0.000 0.479 288 T N 2.682 117.361 114.554 0.208 0.000 3.163 288 T HA 0.011 4.359 4.350 -0.003 0.000 0.260 288 T C 1.536 176.320 174.700 0.141 0.000 1.156 288 T CA 0.497 62.822 62.100 0.377 0.000 1.072 288 T CB -0.290 68.908 68.868 0.550 0.000 0.937 288 T HN 0.409 nan 8.240 nan 0.000 0.528 289 L N 2.023 123.097 121.223 -0.249 0.000 2.275 289 L HA 0.081 4.419 4.340 -0.003 0.000 0.215 289 L C 2.574 179.366 176.870 -0.130 0.000 1.119 289 L CA 1.412 56.036 54.840 -0.360 0.000 0.790 289 L CB -0.691 41.089 42.059 -0.465 0.000 0.919 289 L HN 0.531 nan 8.230 nan 0.000 0.443 290 K N -1.478 118.803 120.400 -0.197 0.000 2.209 290 K HA -0.179 4.139 4.320 -0.003 0.000 0.204 290 K C 1.188 177.655 176.600 -0.220 0.000 1.048 290 K CA 1.369 57.522 56.287 -0.224 0.000 0.940 290 K CB -0.576 31.688 32.500 -0.393 0.000 0.729 290 K HN 0.162 nan 8.250 nan 0.000 0.451 291 F N 2.267 122.222 119.950 0.008 0.000 2.703 291 F HA 0.204 4.729 4.527 -0.004 0.000 0.299 291 F C 0.155 175.945 175.800 -0.016 0.000 1.229 291 F CA 0.003 58.007 58.000 0.007 0.000 1.430 291 F CB -0.131 38.874 39.000 0.008 0.000 1.053 291 F HN -0.116 nan 8.300 nan 0.000 0.513 292 R N -0.626 119.880 120.500 0.010 0.000 2.604 292 R HA 0.465 4.803 4.340 -0.003 0.000 0.281 292 R C -0.281 176.047 176.300 0.048 0.000 1.020 292 R CA -0.551 55.562 56.100 0.021 0.000 0.899 292 R CB 2.178 32.494 30.300 0.026 0.000 1.205 292 R HN 0.171 nan 8.270 nan 0.000 0.450 293 S N 0.000 115.724 115.700 0.040 0.000 2.498 293 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 293 S CA 0.000 58.256 58.200 0.094 0.000 1.107 293 S CB 0.000 63.131 63.200 -0.115 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517