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 2au8_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLNVPAGKD LPEDIYVVIE IPANADPIKY EIDKESGALF VDRFMSTAMF DATA SEQUENCE YPCNYGYINH TLSLDGDPVD VLVPTPYPLQ PGSVTRCRPV GVLKMTDEAG DATA SEQUENCE EDAKLVAVPH SKLSKEYDHI KDVNDLPELL KAQIAHFFEH YKDLEKGKWV DATA SEQUENCE KVEGWENAEA AKAEIVASFE RAKNK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.597 174.600 -0.005 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.210 63.200 0.017 0.000 0.593 2 L N 2.241 123.463 121.223 -0.001 0.000 2.265 2 L HA -0.018 4.322 4.340 -0.000 0.000 0.215 2 L C 2.046 178.918 176.870 0.002 0.000 1.117 2 L CA 0.940 55.775 54.840 -0.008 0.000 0.782 2 L CB -0.421 41.650 42.059 0.019 0.000 0.914 2 L HN 0.639 nan 8.230 nan 0.000 0.441 3 L N -0.316 120.918 121.223 0.018 0.000 2.127 3 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 3 L C 1.354 178.236 176.870 0.021 0.000 1.089 3 L CA 1.454 56.304 54.840 0.018 0.000 0.757 3 L CB -0.560 41.518 42.059 0.032 0.000 0.899 3 L HN 0.422 nan 8.230 nan 0.000 0.434 4 N N -1.299 117.422 118.700 0.036 0.000 2.383 4 N HA 0.061 4.800 4.740 -0.000 0.000 0.192 4 N C -0.065 175.485 175.510 0.066 0.000 1.141 4 N CA -0.096 53.003 53.050 0.082 0.000 0.851 4 N CB 0.363 38.883 38.487 0.055 0.000 0.976 4 N HN -0.023 nan 8.380 nan 0.000 0.465 5 V N 2.345 122.249 119.914 -0.018 0.000 2.614 5 V HA 0.164 4.284 4.120 -0.000 0.000 0.291 5 V C -1.861 174.270 176.094 0.062 0.000 1.049 5 V CA -1.493 60.783 62.300 -0.040 0.000 1.038 5 V CB 1.014 32.762 31.823 -0.124 0.000 0.980 5 V HN 0.053 nan 8.190 nan 0.000 0.481 6 P HA 0.201 nan 4.420 nan 0.000 0.274 6 P C 0.378 177.886 177.300 0.347 0.000 1.237 6 P CA -0.201 63.103 63.100 0.340 0.000 0.793 6 P CB 0.733 32.618 31.700 0.309 0.000 0.977 7 A N 1.454 124.514 122.820 0.400 0.000 1.933 7 A HA 0.294 4.614 4.320 -0.000 0.000 0.218 7 A C 1.074 178.728 177.584 0.116 0.000 1.175 7 A CA 1.964 54.160 52.037 0.266 0.000 0.628 7 A CB -1.159 18.026 19.000 0.308 0.000 0.814 7 A HN 0.704 nan 8.150 nan 0.000 0.444 8 G N -2.704 106.129 108.800 0.055 0.000 2.368 8 G HA2 0.380 4.340 3.960 -0.000 0.000 0.293 8 G HA3 0.380 4.340 3.960 -0.000 0.000 0.293 8 G C 0.104 174.876 174.900 -0.214 0.000 1.467 8 G CA 0.134 45.096 45.100 -0.229 0.000 0.804 8 G HN 0.023 nan 8.290 nan 0.000 0.535 9 K N -1.148 119.014 120.400 -0.397 0.000 2.062 9 K HA 0.000 4.320 4.320 -0.000 0.000 0.205 9 K C -0.159 176.347 176.600 -0.156 0.000 1.051 9 K CA 1.414 57.573 56.287 -0.214 0.000 0.941 9 K CB 0.171 32.522 32.500 -0.249 0.000 0.719 9 K HN 0.325 nan 8.250 nan 0.000 0.440 10 D N 0.588 120.873 120.400 -0.192 0.000 2.714 10 D HA 0.112 4.752 4.640 -0.000 0.000 0.264 10 D C -0.928 175.280 176.300 -0.154 0.000 1.231 10 D CA -0.237 53.679 54.000 -0.140 0.000 0.802 10 D CB 0.267 41.011 40.800 -0.094 0.000 1.319 10 D HN -0.017 nan 8.370 nan 0.000 0.528 11 L N 2.490 123.592 121.223 -0.202 0.000 2.559 11 L HA 0.070 4.409 4.340 -0.000 0.000 0.282 11 L C -0.839 175.938 176.870 -0.154 0.000 1.232 11 L CA 0.166 54.877 54.840 -0.215 0.000 0.885 11 L CB 0.459 42.292 42.059 -0.377 0.000 1.131 11 L HN 0.321 nan 8.230 nan 0.000 0.498 12 P HA 0.042 nan 4.420 nan 0.000 0.267 12 P C 0.758 178.018 177.300 -0.067 0.000 1.289 12 P CA 0.075 63.123 63.100 -0.088 0.000 0.866 12 P CB 0.582 32.249 31.700 -0.053 0.000 1.309 13 E N 0.459 120.623 120.200 -0.060 0.000 2.299 13 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 13 E C -0.093 176.493 176.600 -0.023 0.000 0.998 13 E CA 0.758 57.136 56.400 -0.036 0.000 0.851 13 E CB -0.001 29.684 29.700 -0.025 0.000 0.795 13 E HN 0.161 nan 8.360 nan 0.000 0.492 14 D N 0.402 120.763 120.400 -0.065 0.000 2.420 14 D HA 0.218 4.858 4.640 -0.000 0.000 0.255 14 D C -0.347 175.806 176.300 -0.246 0.000 1.185 14 D CA -0.430 53.510 54.000 -0.101 0.000 0.904 14 D CB 0.079 40.814 40.800 -0.109 0.000 1.102 14 D HN 0.044 nan 8.370 nan 0.000 0.534 15 I N -0.832 119.593 120.570 -0.242 0.000 2.957 15 I HA 0.625 4.795 4.170 -0.000 0.000 0.310 15 I C -1.271 174.628 176.117 -0.363 0.000 1.063 15 I CA -0.971 60.162 61.300 -0.278 0.000 1.033 15 I CB 1.850 39.777 38.000 -0.121 0.000 1.230 15 I HN -0.056 nan 8.210 nan 0.000 0.447 16 Y N 2.667 122.925 120.300 -0.070 0.000 2.341 16 Y HA 0.636 5.186 4.550 -0.000 0.000 0.337 16 Y C -0.204 175.620 175.900 -0.127 0.000 1.014 16 Y CA -1.082 56.962 58.100 -0.093 0.000 1.111 16 Y CB 2.003 40.410 38.460 -0.090 0.000 1.194 16 Y HN 0.268 nan 8.280 nan 0.000 0.462 17 V N 4.537 124.459 119.914 0.012 0.000 2.409 17 V HA 0.336 4.456 4.120 -0.000 0.000 0.291 17 V C -0.421 175.538 176.094 -0.225 0.000 1.020 17 V CA -1.076 61.144 62.300 -0.134 0.000 0.848 17 V CB 1.500 33.257 31.823 -0.110 0.000 0.990 17 V HN 0.511 nan 8.190 nan 0.000 0.430 18 V N 6.246 125.886 119.914 -0.456 0.000 2.455 18 V HA 0.276 4.396 4.120 -0.000 0.000 0.273 18 V C 0.284 176.132 176.094 -0.410 0.000 1.045 18 V CA -0.256 61.727 62.300 -0.527 0.000 0.976 18 V CB 0.947 32.217 31.823 -0.923 0.000 0.993 18 V HN 0.544 nan 8.190 nan 0.000 0.475 19 I N 4.886 125.331 120.570 -0.209 0.000 2.395 19 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 19 I C 1.099 177.185 176.117 -0.051 0.000 1.023 19 I CA 0.286 61.515 61.300 -0.117 0.000 1.350 19 I CB 1.181 39.137 38.000 -0.074 0.000 1.409 19 I HN 0.748 nan 8.210 nan 0.000 0.507 20 E N 5.131 125.336 120.200 0.009 0.000 2.290 20 E HA 0.307 4.657 4.350 -0.000 0.000 0.199 20 E C -0.132 176.523 176.600 0.092 0.000 0.912 20 E CA 0.468 56.919 56.400 0.085 0.000 0.924 20 E CB 0.850 30.661 29.700 0.184 0.000 0.901 20 E HN 0.477 nan 8.360 nan 0.000 0.487 21 I N 2.217 122.827 120.570 0.067 0.000 2.466 21 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 21 I C -2.639 173.497 176.117 0.032 0.000 1.026 21 I CA -2.696 58.632 61.300 0.045 0.000 1.078 21 I CB 2.109 40.014 38.000 -0.157 0.000 1.249 21 I HN -0.239 nan 8.210 nan 0.000 0.429 22 P HA 0.209 nan 4.420 nan 0.000 0.276 22 P C -0.466 176.881 177.300 0.079 0.000 1.244 22 P CA -0.375 62.758 63.100 0.056 0.000 0.801 22 P CB 0.686 32.419 31.700 0.054 0.000 1.006 23 A N 2.064 124.931 122.820 0.078 0.000 2.520 23 A HA 0.122 4.442 4.320 -0.000 0.000 0.235 23 A C 0.808 178.431 177.584 0.066 0.000 1.065 23 A CA 0.284 52.379 52.037 0.096 0.000 0.764 23 A CB -1.179 17.869 19.000 0.080 0.000 1.002 23 A HN 0.719 nan 8.150 nan 0.000 0.502 24 N N -1.587 117.151 118.700 0.062 0.000 2.705 24 N HA -0.133 4.607 4.740 -0.000 0.000 0.255 24 N C -0.221 175.209 175.510 -0.135 0.000 1.008 24 N CA 1.102 54.036 53.050 -0.194 0.000 0.742 24 N CB -1.175 37.165 38.487 -0.246 0.000 0.906 24 N HN 1.213 nan 8.380 nan 0.000 0.541 25 A N -0.154 122.674 122.820 0.014 0.000 2.309 25 A HA 0.622 4.942 4.320 -0.000 0.000 0.317 25 A C -0.115 177.537 177.584 0.113 0.000 1.134 25 A CA -0.637 51.441 52.037 0.068 0.000 0.866 25 A CB 0.670 19.743 19.000 0.123 0.000 1.329 25 A HN 0.310 nan 8.150 nan 0.000 0.477 26 D N 1.157 121.633 120.400 0.126 0.000 2.378 26 D HA 0.235 4.875 4.640 -0.000 0.000 0.238 26 D C -1.924 174.499 176.300 0.204 0.000 1.180 26 D CA -0.605 53.488 54.000 0.154 0.000 0.895 26 D CB 0.286 41.173 40.800 0.144 0.000 1.192 26 D HN 0.264 nan 8.370 nan 0.000 0.438 27 P HA 0.161 nan 4.420 nan 0.000 0.228 27 P C -0.438 176.973 177.300 0.185 0.000 1.748 27 P CA 0.082 63.329 63.100 0.244 0.000 0.909 27 P CB -0.482 31.357 31.700 0.231 0.000 1.882 28 I N 0.708 121.336 120.570 0.097 0.000 2.330 28 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 28 I C 0.858 176.837 176.117 -0.230 0.000 1.001 28 I CA -0.726 60.464 61.300 -0.182 0.000 1.193 28 I CB 1.571 39.346 38.000 -0.375 0.000 1.345 28 I HN -0.227 nan 8.210 nan 0.000 0.461 29 K N 7.000 127.269 120.400 -0.218 0.000 2.250 29 K HA 0.263 4.583 4.320 -0.000 0.000 0.285 29 K C -1.198 175.284 176.600 -0.197 0.000 1.097 29 K CA -0.311 55.929 56.287 -0.078 0.000 0.913 29 K CB 0.263 32.806 32.500 0.072 0.000 1.179 29 K HN 0.355 nan 8.250 nan 0.000 0.462 30 Y N 1.428 121.734 120.300 0.010 0.000 2.320 30 Y HA 0.233 4.782 4.550 -0.000 0.000 0.324 30 Y C 0.674 176.619 175.900 0.075 0.000 1.190 30 Y CA -0.161 57.957 58.100 0.030 0.000 1.215 30 Y CB 1.167 39.644 38.460 0.028 0.000 1.221 30 Y HN 0.413 nan 8.280 nan 0.000 0.486 31 E N 2.195 122.551 120.200 0.260 0.000 2.314 31 E HA 0.390 4.740 4.350 -0.000 0.000 0.272 31 E C -1.219 175.483 176.600 0.170 0.000 0.884 31 E CA -0.932 55.568 56.400 0.166 0.000 0.753 31 E CB 2.383 32.130 29.700 0.078 0.000 1.213 31 E HN 0.355 nan 8.360 nan 0.000 0.432 32 I N 1.947 122.584 120.570 0.111 0.000 2.474 32 I HA 0.063 4.233 4.170 -0.000 0.000 0.287 32 I C 0.171 176.285 176.117 -0.006 0.000 1.048 32 I CA -0.102 61.261 61.300 0.105 0.000 1.383 32 I CB 0.654 38.751 38.000 0.162 0.000 1.412 32 I HN 0.585 nan 8.210 nan 0.000 0.531 33 D N 4.720 125.138 120.400 0.030 0.000 2.316 33 D HA 0.121 4.761 4.640 -0.000 0.000 0.245 33 D C 0.871 177.121 176.300 -0.083 0.000 1.171 33 D CA -0.186 53.734 54.000 -0.132 0.000 0.856 33 D CB 0.973 41.605 40.800 -0.279 0.000 1.090 33 D HN 0.276 nan 8.370 nan 0.000 0.476 34 K N 2.001 122.325 120.400 -0.127 0.000 2.283 34 K HA -0.102 4.218 4.320 -0.000 0.000 0.202 34 K C 1.303 177.870 176.600 -0.055 0.000 1.048 34 K CA 1.027 57.263 56.287 -0.086 0.000 0.948 34 K CB 0.150 32.586 32.500 -0.106 0.000 0.742 34 K HN 0.548 nan 8.250 nan 0.000 0.458 35 E N -0.442 119.713 120.200 -0.075 0.000 2.001 35 E HA -0.173 4.176 4.350 -0.000 0.000 0.195 35 E C 1.800 178.401 176.600 0.002 0.000 1.002 35 E CA 1.781 58.156 56.400 -0.042 0.000 0.819 35 E CB -0.222 29.443 29.700 -0.058 0.000 0.769 35 E HN 0.299 nan 8.360 nan 0.000 0.454 36 S N -1.041 114.677 115.700 0.030 0.000 2.517 36 S HA 0.271 4.741 4.470 -0.000 0.000 0.214 36 S C 1.677 176.325 174.600 0.080 0.000 0.991 36 S CA 0.240 58.487 58.200 0.078 0.000 0.906 36 S CB 0.712 64.007 63.200 0.160 0.000 0.789 36 S HN 0.532 nan 8.310 nan 0.000 0.513 37 G N 1.025 109.869 108.800 0.072 0.000 2.184 37 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.264 37 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.264 37 G C 0.291 175.255 174.900 0.106 0.000 0.975 37 G CA 0.078 45.221 45.100 0.073 0.000 0.642 37 G HN 1.296 nan 8.290 nan 0.000 0.536 38 A N -0.351 122.573 122.820 0.174 0.000 2.322 38 A HA 0.757 5.077 4.320 -0.000 0.000 0.269 38 A C 0.246 177.995 177.584 0.274 0.000 1.094 38 A CA -0.327 51.824 52.037 0.190 0.000 0.807 38 A CB 0.876 19.987 19.000 0.186 0.000 1.047 38 A HN 1.158 nan 8.150 nan 0.000 0.487 39 L N 1.916 123.225 121.223 0.145 0.000 2.369 39 L HA 0.440 4.780 4.340 -0.000 0.000 0.279 39 L C -1.054 175.943 176.870 0.212 0.000 1.108 39 L CA 0.515 55.450 54.840 0.159 0.000 0.852 39 L CB -0.608 41.438 42.059 -0.022 0.000 1.169 39 L HN 0.521 nan 8.230 nan 0.000 0.452 40 F N 3.574 123.596 119.950 0.120 0.000 2.458 40 F HA 0.435 4.962 4.527 -0.000 0.000 0.330 40 F C 0.129 176.016 175.800 0.145 0.000 1.082 40 F CA -0.648 57.421 58.000 0.114 0.000 0.995 40 F CB 1.660 40.692 39.000 0.053 0.000 1.170 40 F HN 0.009 nan 8.300 nan 0.000 0.478 41 V N 3.033 123.053 119.914 0.177 0.000 2.439 41 V HA 0.001 4.121 4.120 -0.000 0.000 0.271 41 V C 0.442 176.490 176.094 -0.078 0.000 1.040 41 V CA 0.134 62.360 62.300 -0.124 0.000 1.002 41 V CB 0.973 32.596 31.823 -0.333 0.000 1.000 41 V HN 0.808 nan 8.190 nan 0.000 0.477 42 D N 4.158 124.490 120.400 -0.114 0.000 2.216 42 D HA 0.052 4.691 4.640 -0.000 0.000 0.208 42 D C 0.920 177.167 176.300 -0.087 0.000 0.960 42 D CA 0.767 54.738 54.000 -0.047 0.000 0.861 42 D CB 0.440 41.242 40.800 0.003 0.000 0.985 42 D HN 0.535 nan 8.370 nan 0.000 0.493 43 R N -1.019 119.365 120.500 -0.194 0.000 2.594 43 R HA 0.262 4.602 4.340 -0.000 0.000 0.265 43 R C -1.596 174.500 176.300 -0.340 0.000 1.070 43 R CA -0.637 55.366 56.100 -0.163 0.000 0.909 43 R CB 0.679 30.957 30.300 -0.036 0.000 1.243 43 R HN -0.138 nan 8.270 nan 0.000 0.455 44 F N 4.335 124.279 119.950 -0.010 0.000 2.375 44 F HA 0.354 4.881 4.527 -0.000 0.000 0.362 44 F C 0.631 176.442 175.800 0.019 0.000 1.129 44 F CA -0.408 57.590 58.000 -0.004 0.000 1.154 44 F CB 1.015 40.012 39.000 -0.005 0.000 1.205 44 F HN 0.267 nan 8.300 nan 0.000 0.513 45 M N 2.088 121.788 119.600 0.165 0.000 2.249 45 M HA 0.045 4.525 4.480 -0.000 0.000 0.340 45 M C 1.202 177.569 176.300 0.112 0.000 1.166 45 M CA 0.395 55.770 55.300 0.125 0.000 1.115 45 M CB 0.583 33.284 32.600 0.168 0.000 1.606 45 M HN 0.656 nan 8.290 nan 0.000 0.448 46 S N -1.214 114.518 115.700 0.053 0.000 2.492 46 S HA 0.027 4.497 4.470 -0.000 0.000 0.218 46 S C 0.797 175.415 174.600 0.032 0.000 1.016 46 S CA 0.087 58.311 58.200 0.041 0.000 0.916 46 S CB -0.459 62.749 63.200 0.013 0.000 0.791 46 S HN 0.853 nan 8.310 nan 0.000 0.513 47 T N 0.685 115.251 114.554 0.020 0.000 2.904 47 T HA 0.661 5.011 4.350 -0.000 0.000 0.290 47 T C 0.182 174.920 174.700 0.063 0.000 1.018 47 T CA -0.489 61.622 62.100 0.018 0.000 1.075 47 T CB 1.338 70.192 68.868 -0.023 0.000 0.986 47 T HN 0.172 nan 8.240 nan 0.000 0.523 48 A N 3.500 126.359 122.820 0.064 0.000 3.091 48 A HA 0.544 4.863 4.320 -0.000 0.000 0.264 48 A C 0.239 177.903 177.584 0.132 0.000 1.673 48 A CA -0.666 51.433 52.037 0.104 0.000 1.362 48 A CB -1.059 17.994 19.000 0.087 0.000 1.137 48 A HN 0.842 nan 8.150 nan 0.000 0.617 49 M N 0.695 120.388 119.600 0.155 0.000 2.619 49 M HA 0.720 5.200 4.480 -0.000 0.000 0.297 49 M C -0.939 175.547 176.300 0.310 0.000 1.229 49 M CA -0.658 54.738 55.300 0.160 0.000 0.860 49 M CB 2.306 34.950 32.600 0.072 0.000 1.741 49 M HN 0.511 nan 8.290 nan 0.000 0.462 50 F N -1.159 118.912 119.950 0.203 0.000 2.576 50 F HA 0.670 5.197 4.527 -0.000 0.000 0.313 50 F C -1.321 174.269 175.800 -0.349 0.000 1.078 50 F CA -1.383 56.660 58.000 0.070 0.000 0.921 50 F CB 0.510 39.542 39.000 0.053 0.000 1.232 50 F HN 0.356 nan 8.300 nan 0.000 0.459 51 Y N 2.477 122.549 120.300 -0.380 0.000 2.632 51 Y HA 0.195 4.745 4.550 -0.000 0.000 0.329 51 Y C -1.582 174.079 175.900 -0.398 0.000 1.174 51 Y CA -1.001 56.558 58.100 -0.903 0.000 1.469 51 Y CB 0.289 38.450 38.460 -0.499 0.000 1.242 51 Y HN 0.443 nan 8.280 nan 0.000 0.540 52 P HA 0.003 nan 4.420 nan 0.000 0.233 52 P C -0.497 176.852 177.300 0.081 0.000 1.167 52 P CA 0.824 63.880 63.100 -0.072 0.000 0.770 52 P CB 0.314 31.940 31.700 -0.123 0.000 0.837 53 C N -1.752 117.603 119.300 0.092 0.000 3.236 53 C HA 0.332 4.792 4.460 -0.000 0.000 0.312 53 C C -0.033 175.039 174.990 0.137 0.000 1.374 53 C CA -1.203 57.886 59.018 0.119 0.000 1.455 53 C CB 1.211 29.028 27.740 0.128 0.000 1.834 53 C HN 0.079 nan 8.230 nan 0.000 0.460 54 N N 0.670 119.431 118.700 0.102 0.000 2.454 54 N HA 0.132 4.872 4.740 -0.000 0.000 0.254 54 N C -1.226 174.374 175.510 0.149 0.000 1.228 54 N CA 0.498 53.603 53.050 0.092 0.000 0.900 54 N CB 0.442 38.954 38.487 0.042 0.000 1.089 54 N HN 0.724 nan 8.380 nan 0.000 0.449 55 Y N -0.244 120.025 120.300 -0.052 0.000 2.425 55 Y HA 0.578 5.128 4.550 -0.000 0.000 0.344 55 Y C 0.170 176.046 175.900 -0.039 0.000 0.969 55 Y CA -0.325 57.747 58.100 -0.046 0.000 1.052 55 Y CB 1.410 39.744 38.460 -0.211 0.000 1.215 55 Y HN 0.648 nan 8.280 nan 0.000 0.451 56 G N 2.965 111.421 108.800 -0.574 0.000 2.562 56 G HA2 0.393 4.353 3.960 -0.000 0.000 0.190 56 G HA3 0.393 4.353 3.960 -0.000 0.000 0.190 56 G C -2.006 172.725 174.900 -0.281 0.000 1.196 56 G CA -0.067 44.825 45.100 -0.346 0.000 0.986 56 G HN 0.899 nan 8.290 nan 0.000 0.512 57 Y N -1.466 118.699 120.300 -0.225 0.000 2.705 57 Y HA 0.804 5.354 4.550 -0.000 0.000 0.332 57 Y C -1.051 174.797 175.900 -0.087 0.000 1.221 57 Y CA -1.716 56.286 58.100 -0.163 0.000 1.059 57 Y CB 1.004 39.386 38.460 -0.129 0.000 1.298 57 Y HN 0.508 nan 8.280 nan 0.000 0.459 58 I N 2.722 123.355 120.570 0.104 0.000 2.321 58 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 58 I C 0.062 176.317 176.117 0.229 0.000 0.998 58 I CA -0.515 60.825 61.300 0.067 0.000 1.227 58 I CB 1.063 39.111 38.000 0.080 0.000 1.368 58 I HN 0.689 nan 8.210 nan 0.000 0.466 59 N N 4.854 123.623 118.700 0.115 0.000 2.453 59 N HA 0.012 4.752 4.740 -0.000 0.000 0.253 59 N C -0.098 175.458 175.510 0.076 0.000 1.252 59 N CA 0.039 53.146 53.050 0.094 0.000 0.917 59 N CB 0.244 38.634 38.487 -0.162 0.000 1.117 59 N HN 0.715 nan 8.380 nan 0.000 0.442 60 H N -1.628 117.540 119.070 0.163 0.000 2.886 60 H HA -0.157 4.399 4.556 -0.000 0.000 0.294 60 H C -0.585 174.778 175.328 0.058 0.000 1.246 60 H CA 0.793 56.892 56.048 0.085 0.000 1.142 60 H CB -1.839 28.002 29.762 0.132 0.000 1.358 60 H HN 0.660 nan 8.280 nan 0.000 0.406 61 T N -1.927 112.721 114.554 0.157 0.000 2.901 61 T HA 0.716 5.066 4.350 -0.000 0.000 0.293 61 T C -0.780 173.945 174.700 0.041 0.000 1.084 61 T CA -1.111 61.057 62.100 0.114 0.000 1.008 61 T CB 3.017 71.985 68.868 0.165 0.000 1.170 61 T HN 0.139 nan 8.240 nan 0.000 0.509 62 L N 0.917 122.152 121.223 0.020 0.000 2.526 62 L HA 0.682 5.022 4.340 -0.000 0.000 0.263 62 L C -0.361 176.508 176.870 -0.002 0.000 0.943 62 L CA -0.152 54.683 54.840 -0.008 0.000 0.859 62 L CB 2.362 44.404 42.059 -0.027 0.000 1.313 62 L HN 0.946 nan 8.230 nan 0.000 0.406 63 S N 3.405 119.099 115.700 -0.010 0.000 2.669 63 S HA 0.469 4.938 4.470 -0.000 0.000 0.270 63 S C 1.209 175.797 174.600 -0.020 0.000 1.225 63 S CA -0.612 57.581 58.200 -0.012 0.000 0.991 63 S CB 1.026 64.217 63.200 -0.016 0.000 0.987 63 S HN 0.705 nan 8.310 nan 0.000 0.552 64 L N 1.429 122.640 121.223 -0.019 0.000 2.456 64 L HA -0.083 4.257 4.340 -0.000 0.000 0.224 64 L C 1.805 178.657 176.870 -0.030 0.000 1.148 64 L CA 0.879 55.707 54.840 -0.020 0.000 0.825 64 L CB -0.403 41.648 42.059 -0.014 0.000 0.937 64 L HN 0.711 nan 8.230 nan 0.000 0.450 65 D N -0.557 119.821 120.400 -0.037 0.000 2.349 65 D HA -0.034 4.605 4.640 -0.000 0.000 0.224 65 D C 1.444 177.715 176.300 -0.049 0.000 1.029 65 D CA 0.911 54.881 54.000 -0.049 0.000 0.879 65 D CB 0.292 41.060 40.800 -0.052 0.000 0.906 65 D HN 0.257 nan 8.370 nan 0.000 0.528 66 G N -0.272 108.502 108.800 -0.044 0.000 2.195 66 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.246 66 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.246 66 G C -0.086 174.776 174.900 -0.063 0.000 0.984 66 G CA 0.298 45.368 45.100 -0.050 0.000 0.633 66 G HN 0.473 nan 8.290 nan 0.000 0.525 67 D N 0.446 120.807 120.400 -0.065 0.000 2.450 67 D HA 0.535 5.175 4.640 -0.000 0.000 0.238 67 D C -2.546 173.699 176.300 -0.091 0.000 1.020 67 D CA -1.451 52.490 54.000 -0.099 0.000 1.010 67 D CB 1.804 42.537 40.800 -0.111 0.000 1.342 67 D HN -0.034 nan 8.370 nan 0.000 0.530 68 P HA -0.052 nan 4.420 nan 0.000 0.267 68 P C -0.078 177.226 177.300 0.006 0.000 1.201 68 P CA -0.229 62.842 63.100 -0.047 0.000 0.775 68 P CB 0.519 32.181 31.700 -0.064 0.000 0.854 69 V N 3.095 123.038 119.914 0.049 0.000 2.763 69 V HA -0.002 4.118 4.120 -0.000 0.000 0.306 69 V C -0.003 176.110 176.094 0.032 0.000 1.059 69 V CA 0.367 62.688 62.300 0.034 0.000 1.138 69 V CB -0.038 31.809 31.823 0.039 0.000 0.940 69 V HN 0.458 nan 8.190 nan 0.000 0.489 70 D N 4.776 125.169 120.400 -0.012 0.000 2.264 70 D HA 0.522 5.162 4.640 -0.000 0.000 0.249 70 D C -0.586 175.651 176.300 -0.105 0.000 1.070 70 D CA 0.045 53.986 54.000 -0.098 0.000 0.912 70 D CB 1.905 42.691 40.800 -0.024 0.000 1.193 70 D HN 0.392 nan 8.370 nan 0.000 0.427 71 V N 1.949 121.739 119.914 -0.207 0.000 2.760 71 V HA 0.330 4.450 4.120 -0.000 0.000 0.309 71 V C -0.240 175.818 176.094 -0.060 0.000 1.077 71 V CA -0.844 61.400 62.300 -0.093 0.000 0.910 71 V CB 2.042 33.815 31.823 -0.083 0.000 1.008 71 V HN 0.328 nan 8.190 nan 0.000 0.424 72 L N 4.223 125.507 121.223 0.102 0.000 2.282 72 L HA 0.670 5.010 4.340 -0.000 0.000 0.288 72 L C -0.632 176.285 176.870 0.079 0.000 1.033 72 L CA -0.599 54.351 54.840 0.183 0.000 0.807 72 L CB 1.794 44.026 42.059 0.289 0.000 1.209 72 L HN 0.420 nan 8.230 nan 0.000 0.423 73 V N 4.765 124.707 119.914 0.046 0.000 2.349 73 V HA 0.340 4.460 4.120 -0.000 0.000 0.284 73 V C -2.126 173.940 176.094 -0.047 0.000 1.014 73 V CA -1.603 60.676 62.300 -0.034 0.000 0.826 73 V CB 1.383 33.172 31.823 -0.057 0.000 1.009 73 V HN 0.569 nan 8.190 nan 0.000 0.431 74 P HA 0.340 nan 4.420 nan 0.000 0.275 74 P C -0.298 176.892 177.300 -0.184 0.000 1.227 74 P CA 0.260 63.316 63.100 -0.073 0.000 0.781 74 P CB 1.294 32.978 31.700 -0.025 0.000 0.906 75 T N -1.217 113.343 114.554 0.009 0.000 2.864 75 T HA 0.499 4.848 4.350 -0.000 0.000 0.299 75 T C -2.049 172.739 174.700 0.147 0.000 1.166 75 T CA -1.555 60.603 62.100 0.097 0.000 1.007 75 T CB 1.277 70.184 68.868 0.065 0.000 1.219 75 T HN 0.152 nan 8.240 nan 0.000 0.506 76 P HA 0.132 nan 4.420 nan 0.000 0.225 76 P C -0.649 176.297 177.300 -0.589 0.000 1.156 76 P CA 0.661 63.650 63.100 -0.184 0.000 0.787 76 P CB -0.042 31.582 31.700 -0.127 0.000 0.802 77 Y N -0.734 119.611 120.300 0.075 0.000 2.492 77 Y HA 0.451 5.001 4.550 -0.000 0.000 0.346 77 Y C -2.320 173.604 175.900 0.039 0.000 0.997 77 Y CA -2.998 55.130 58.100 0.046 0.000 1.025 77 Y CB 0.985 39.466 38.460 0.034 0.000 1.263 77 Y HN -0.261 nan 8.280 nan 0.000 0.454 78 P HA 0.089 nan 4.420 nan 0.000 0.266 78 P C -0.599 176.753 177.300 0.086 0.000 1.195 78 P CA 0.165 63.322 63.100 0.095 0.000 0.768 78 P CB 0.603 32.347 31.700 0.073 0.000 0.838 79 L N 1.712 122.969 121.223 0.057 0.000 2.439 79 L HA 0.336 4.676 4.340 -0.000 0.000 0.259 79 L C 0.901 177.778 176.870 0.013 0.000 1.129 79 L CA -0.799 54.060 54.840 0.033 0.000 0.803 79 L CB 0.461 42.529 42.059 0.016 0.000 1.161 79 L HN 0.332 nan 8.230 nan 0.000 0.462 80 Q N 2.048 121.844 119.800 -0.006 0.000 2.304 80 Q HA 0.222 4.562 4.340 -0.000 0.000 0.260 80 Q C -2.391 173.579 176.000 -0.050 0.000 0.965 80 Q CA -1.287 54.500 55.803 -0.027 0.000 0.898 80 Q CB 1.136 29.854 28.738 -0.032 0.000 1.196 80 Q HN 0.157 nan 8.270 nan 0.000 0.402 81 P HA 0.060 nan 4.420 nan 0.000 0.264 81 P C 0.126 177.364 177.300 -0.102 0.000 1.193 81 P CA 1.277 64.311 63.100 -0.110 0.000 0.763 81 P CB 0.719 32.278 31.700 -0.235 0.000 0.810 82 G N 1.712 110.464 108.800 -0.079 0.000 2.213 82 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.236 82 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.236 82 G C 0.391 175.245 174.900 -0.076 0.000 0.991 82 G CA 0.208 45.267 45.100 -0.069 0.000 0.629 82 G HN 0.763 nan 8.290 nan 0.000 0.517 83 S N -0.637 115.017 115.700 -0.077 0.000 2.669 83 S HA 0.778 5.248 4.470 -0.000 0.000 0.270 83 S C -0.037 174.501 174.600 -0.103 0.000 1.225 83 S CA -0.064 58.089 58.200 -0.078 0.000 0.991 83 S CB 2.501 65.667 63.200 -0.056 0.000 0.987 83 S HN 1.154 nan 8.310 nan 0.000 0.552 84 V N 0.842 120.693 119.914 -0.106 0.000 2.540 84 V HA 0.693 4.813 4.120 -0.000 0.000 0.302 84 V C 0.025 176.080 176.094 -0.065 0.000 1.035 84 V CA -0.598 61.629 62.300 -0.121 0.000 0.873 84 V CB 1.595 33.303 31.823 -0.191 0.000 0.992 84 V HN 1.048 nan 8.190 nan 0.000 0.428 85 T N 4.181 118.723 114.554 -0.020 0.000 2.848 85 T HA 0.418 4.768 4.350 -0.000 0.000 0.285 85 T C -0.330 174.439 174.700 0.115 0.000 0.995 85 T CA -0.636 61.483 62.100 0.032 0.000 0.970 85 T CB 1.032 69.902 68.868 0.003 0.000 0.976 85 T HN 0.749 nan 8.240 nan 0.000 0.441 86 R N 3.591 124.190 120.500 0.165 0.000 2.401 86 R HA 0.493 4.833 4.340 -0.000 0.000 0.299 86 R C -0.945 175.393 176.300 0.062 0.000 1.064 86 R CA -0.073 56.093 56.100 0.110 0.000 1.000 86 R CB -0.358 29.977 30.300 0.059 0.000 0.973 86 R HN 0.694 nan 8.270 nan 0.000 0.438 87 C N 2.815 122.126 119.300 0.019 0.000 3.154 87 C HA 0.585 5.044 4.460 -0.000 0.000 0.312 87 C C -0.748 174.267 174.990 0.041 0.000 1.349 87 C CA -0.881 58.154 59.018 0.028 0.000 1.518 87 C CB 2.113 29.838 27.740 -0.024 0.000 1.934 87 C HN 0.907 nan 8.230 nan 0.000 0.462 88 R N 1.810 122.317 120.500 0.011 0.000 2.476 88 R HA 0.494 4.834 4.340 -0.000 0.000 0.305 88 R C -2.971 173.314 176.300 -0.025 0.000 0.965 88 R CA -0.979 55.119 56.100 -0.003 0.000 0.867 88 R CB 1.953 32.230 30.300 -0.038 0.000 1.176 88 R HN 0.480 nan 8.270 nan 0.000 0.447 89 P HA 0.019 nan 4.420 nan 0.000 0.276 89 P C 0.277 177.573 177.300 -0.007 0.000 1.230 89 P CA -0.205 62.890 63.100 -0.009 0.000 0.776 89 P CB 1.508 33.206 31.700 -0.002 0.000 0.888 90 V N -0.385 119.531 119.914 0.004 0.000 3.451 90 V HA 0.643 4.763 4.120 -0.000 0.000 0.288 90 V C 0.453 176.565 176.094 0.031 0.000 1.502 90 V CA 0.534 62.835 62.300 0.001 0.000 1.026 90 V CB 0.160 31.966 31.823 -0.027 0.000 0.840 90 V HN 0.728 nan 8.190 nan 0.000 0.437 91 G N -0.897 107.952 108.800 0.082 0.000 2.441 91 G HA2 0.552 4.512 3.960 -0.000 0.000 0.294 91 G HA3 0.552 4.512 3.960 -0.000 0.000 0.294 91 G C -2.028 173.012 174.900 0.232 0.000 1.393 91 G CA 0.087 45.283 45.100 0.160 0.000 0.796 91 G HN 1.010 nan 8.290 nan 0.000 0.494 92 V N -0.388 119.718 119.914 0.319 0.000 2.924 92 V HA 0.699 4.819 4.120 -0.000 0.000 0.300 92 V C -1.706 174.418 176.094 0.050 0.000 1.227 92 V CA -0.800 61.605 62.300 0.175 0.000 0.954 92 V CB 1.842 33.706 31.823 0.069 0.000 1.055 92 V HN 1.233 nan 8.190 nan 0.000 0.429 93 L N 6.730 127.756 121.223 -0.328 0.000 2.264 93 L HA 0.552 4.892 4.340 -0.000 0.000 0.287 93 L C 0.175 176.815 176.870 -0.384 0.000 1.039 93 L CA 0.120 54.516 54.840 -0.741 0.000 0.829 93 L CB 0.705 42.046 42.059 -1.197 0.000 1.211 93 L HN 0.594 nan 8.230 nan 0.000 0.427 94 K N 7.115 127.360 120.400 -0.258 0.000 2.368 94 K HA 0.498 4.818 4.320 -0.000 0.000 0.282 94 K C -0.531 175.971 176.600 -0.164 0.000 1.035 94 K CA 0.041 56.234 56.287 -0.156 0.000 0.973 94 K CB 0.878 33.329 32.500 -0.081 0.000 0.957 94 K HN 0.832 nan 8.250 nan 0.000 0.474 95 M N -0.943 118.580 119.600 -0.128 0.000 2.732 95 M HA 0.337 4.817 4.480 -0.000 0.000 0.272 95 M C -1.108 175.163 176.300 -0.048 0.000 1.203 95 M CA -0.875 54.370 55.300 -0.093 0.000 0.841 95 M CB 2.050 34.564 32.600 -0.142 0.000 1.685 95 M HN 0.128 nan 8.290 nan 0.000 0.492 96 T N 1.151 115.715 114.554 0.017 0.000 2.863 96 T HA 0.704 5.054 4.350 -0.000 0.000 0.285 96 T C -1.312 173.363 174.700 -0.040 0.000 1.009 96 T CA -0.448 61.673 62.100 0.034 0.000 0.989 96 T CB 1.516 70.475 68.868 0.151 0.000 1.004 96 T HN 0.838 nan 8.240 nan 0.000 0.455 97 D N 0.381 120.620 120.400 -0.270 0.000 2.687 97 D HA 0.202 4.841 4.640 -0.000 0.000 0.264 97 D C 1.086 176.672 176.300 -1.190 0.000 1.091 97 D CA -0.696 52.911 54.000 -0.656 0.000 1.123 97 D CB 0.521 41.105 40.800 -0.360 0.000 1.407 97 D HN 0.426 nan 8.370 nan 0.000 0.591 98 E N -0.303 118.967 120.200 -1.549 0.000 2.401 98 E HA -0.129 4.221 4.350 -0.000 0.000 0.199 98 E C 0.886 177.215 176.600 -0.451 0.000 1.023 98 E CA 1.137 56.835 56.400 -1.171 0.000 0.859 98 E CB -0.458 28.692 29.700 -0.918 0.000 0.780 98 E HN 0.459 nan 8.360 nan 0.000 0.523 99 A N 0.297 122.912 122.820 -0.341 0.000 2.390 99 A HA 0.579 4.899 4.320 -0.000 0.000 0.232 99 A C 0.864 178.380 177.584 -0.113 0.000 1.233 99 A CA 0.417 52.352 52.037 -0.170 0.000 0.907 99 A CB 0.321 19.241 19.000 -0.134 0.000 0.967 99 A HN 0.505 nan 8.150 nan 0.000 0.512 100 G N -0.715 108.014 108.800 -0.119 0.000 2.351 100 G HA2 0.275 4.234 3.960 -0.000 0.000 0.353 100 G HA3 0.275 4.234 3.960 -0.000 0.000 0.353 100 G C -1.022 173.844 174.900 -0.056 0.000 1.358 100 G CA -0.492 44.574 45.100 -0.056 0.000 0.995 100 G HN 0.285 nan 8.290 nan 0.000 0.611 101 E N -0.318 119.868 120.200 -0.023 0.000 2.452 101 E HA 0.417 4.767 4.350 -0.000 0.000 0.261 101 E C -0.334 176.242 176.600 -0.040 0.000 0.987 101 E CA 0.619 57.007 56.400 -0.020 0.000 0.926 101 E CB 0.910 30.605 29.700 -0.009 0.000 0.934 101 E HN 0.548 nan 8.360 nan 0.000 0.452 102 D N 2.859 123.227 120.400 -0.054 0.000 3.060 102 D HA 0.264 4.904 4.640 -0.000 0.000 0.326 102 D C -1.144 175.096 176.300 -0.099 0.000 1.253 102 D CA -0.190 53.771 54.000 -0.065 0.000 0.737 102 D CB -0.067 40.689 40.800 -0.074 0.000 1.260 102 D HN 0.525 nan 8.370 nan 0.000 0.542 103 A N 1.732 124.501 122.820 -0.086 0.000 2.561 103 A HA 0.316 4.636 4.320 -0.000 0.000 0.234 103 A C 0.241 177.748 177.584 -0.129 0.000 1.055 103 A CA 0.261 52.231 52.037 -0.112 0.000 0.756 103 A CB 0.374 19.334 19.000 -0.066 0.000 0.986 103 A HN 0.162 nan 8.150 nan 0.000 0.505 104 K N 3.169 123.454 120.400 -0.190 0.000 2.464 104 K HA 0.380 4.700 4.320 -0.000 0.000 0.252 104 K C -0.700 175.869 176.600 -0.052 0.000 1.000 104 K CA -0.094 56.100 56.287 -0.154 0.000 0.951 104 K CB 1.005 33.302 32.500 -0.339 0.000 1.183 104 K HN 0.635 nan 8.250 nan 0.000 0.445 105 L N 1.613 122.836 121.223 0.001 0.000 2.467 105 L HA 0.239 4.579 4.340 -0.000 0.000 0.270 105 L C 0.276 177.209 176.870 0.104 0.000 1.205 105 L CA -0.631 54.239 54.840 0.049 0.000 0.828 105 L CB 0.392 42.466 42.059 0.025 0.000 1.101 105 L HN 0.093 nan 8.230 nan 0.000 0.479 106 V N 1.857 121.858 119.914 0.144 0.000 2.409 106 V HA 0.725 4.845 4.120 -0.000 0.000 0.291 106 V C 0.017 176.143 176.094 0.054 0.000 1.020 106 V CA -0.426 61.956 62.300 0.137 0.000 0.848 106 V CB 1.360 33.313 31.823 0.216 0.000 0.990 106 V HN 0.864 nan 8.190 nan 0.000 0.430 107 A N 4.667 127.491 122.820 0.006 0.000 2.393 107 A HA 0.907 5.227 4.320 -0.000 0.000 0.306 107 A C -0.606 176.920 177.584 -0.095 0.000 1.050 107 A CA -0.608 51.408 52.037 -0.034 0.000 0.724 107 A CB 1.951 20.934 19.000 -0.029 0.000 1.248 107 A HN 1.230 nan 8.150 nan 0.000 0.424 108 V N -0.389 119.447 119.914 -0.130 0.000 2.713 108 V HA 0.709 4.829 4.120 -0.000 0.000 0.307 108 V C -2.842 173.128 176.094 -0.206 0.000 1.052 108 V CA -2.796 59.338 62.300 -0.276 0.000 0.967 108 V CB 1.061 32.725 31.823 -0.266 0.000 1.019 108 V HN 0.637 nan 8.190 nan 0.000 0.459 109 P HA 0.009 nan 4.420 nan 0.000 0.262 109 P C -0.101 177.226 177.300 0.045 0.000 1.182 109 P CA 0.469 63.531 63.100 -0.063 0.000 0.761 109 P CB -0.035 31.648 31.700 -0.028 0.000 0.795 110 H N 2.564 121.630 119.070 -0.008 0.000 2.948 110 H HA -0.042 4.514 4.556 -0.000 0.000 0.351 110 H C 1.304 176.654 175.328 0.037 0.000 1.079 110 H CA 1.183 57.233 56.048 0.003 0.000 1.407 110 H CB 0.888 30.643 29.762 -0.012 0.000 1.373 110 H HN 0.448 nan 8.280 nan 0.000 0.605 111 S N 3.758 119.297 115.700 -0.269 0.000 2.469 111 S HA -0.106 4.364 4.470 -0.000 0.000 0.238 111 S C 1.721 176.366 174.600 0.074 0.000 0.998 111 S CA 0.753 58.919 58.200 -0.057 0.000 0.957 111 S CB 0.044 63.172 63.200 -0.120 0.000 0.764 111 S HN 0.604 nan 8.310 nan 0.000 0.514 112 K N 0.085 120.609 120.400 0.207 0.000 2.211 112 K HA 0.099 4.419 4.320 -0.000 0.000 0.203 112 K C 1.435 178.121 176.600 0.144 0.000 1.050 112 K CA 0.755 57.161 56.287 0.198 0.000 0.945 112 K CB -0.215 32.420 32.500 0.224 0.000 0.732 112 K HN 0.341 nan 8.250 nan 0.000 0.451 113 L N -0.516 120.802 121.223 0.159 0.000 2.307 113 L HA 0.077 4.417 4.340 -0.000 0.000 0.211 113 L C 0.834 177.774 176.870 0.116 0.000 1.099 113 L CA 0.635 55.548 54.840 0.122 0.000 0.816 113 L CB 0.320 42.454 42.059 0.125 0.000 0.952 113 L HN -0.100 nan 8.230 nan 0.000 0.455 114 S N -2.123 113.652 115.700 0.124 0.000 2.586 114 S HA 0.291 4.761 4.470 -0.000 0.000 0.277 114 S C 0.011 174.672 174.600 0.101 0.000 1.131 114 S CA -0.650 57.621 58.200 0.118 0.000 0.848 114 S CB 0.861 64.162 63.200 0.169 0.000 1.091 114 S HN 0.099 nan 8.310 nan 0.000 0.453 115 K N 1.333 121.773 120.400 0.067 0.000 2.393 115 K HA 0.152 4.472 4.320 -0.000 0.000 0.193 115 K C 1.594 178.220 176.600 0.044 0.000 1.026 115 K CA 0.223 56.540 56.287 0.049 0.000 1.064 115 K CB 0.064 32.580 32.500 0.026 0.000 0.833 115 K HN 0.681 nan 8.250 nan 0.000 0.521 116 E N 0.453 120.658 120.200 0.007 0.000 2.097 116 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 116 E C 0.478 176.961 176.600 -0.194 0.000 1.000 116 E CA 1.476 57.778 56.400 -0.163 0.000 0.804 116 E CB 0.050 29.523 29.700 -0.379 0.000 0.740 116 E HN 0.414 nan 8.360 nan 0.000 0.454 117 Y N -0.123 120.220 120.300 0.071 0.000 2.524 117 Y HA 0.128 4.678 4.550 -0.000 0.000 0.266 117 Y C 1.077 176.924 175.900 -0.087 0.000 1.180 117 Y CA -0.263 57.822 58.100 -0.024 0.000 1.244 117 Y CB 0.479 38.907 38.460 -0.054 0.000 1.125 117 Y HN -0.000 nan 8.280 nan 0.000 0.524 118 D N -0.302 120.165 120.400 0.112 0.000 2.218 118 D HA -0.177 4.463 4.640 -0.000 0.000 0.204 118 D C 2.027 178.341 176.300 0.024 0.000 0.976 118 D CA 1.344 55.370 54.000 0.043 0.000 0.853 118 D CB -0.259 40.566 40.800 0.042 0.000 0.939 118 D HN 0.594 nan 8.370 nan 0.000 0.481 119 H N -0.235 118.834 119.070 -0.001 0.000 2.555 119 H HA 0.064 4.620 4.556 -0.000 0.000 0.269 119 H C 0.515 175.846 175.328 0.004 0.000 0.988 119 H CA 0.087 56.130 56.048 -0.009 0.000 1.178 119 H CB -0.277 29.470 29.762 -0.026 0.000 1.373 119 H HN 0.112 nan 8.280 nan 0.000 0.588 120 I N 2.524 122.784 120.570 -0.518 0.000 2.281 120 I HA 0.055 4.225 4.170 -0.000 0.000 0.293 120 I C 0.488 176.519 176.117 -0.143 0.000 1.085 120 I CA -0.287 60.814 61.300 -0.331 0.000 1.257 120 I CB 1.179 39.010 38.000 -0.282 0.000 1.430 120 I HN -0.085 nan 8.210 nan 0.000 0.489 121 K N 2.512 122.856 120.400 -0.094 0.000 2.276 121 K HA 0.233 4.553 4.320 -0.000 0.000 0.198 121 K C 0.253 176.828 176.600 -0.043 0.000 1.052 121 K CA 0.684 56.939 56.287 -0.054 0.000 0.984 121 K CB 0.161 32.642 32.500 -0.032 0.000 0.836 121 K HN 0.523 nan 8.250 nan 0.000 0.490 122 D N -2.284 118.089 120.400 -0.045 0.000 2.692 122 D HA 0.025 4.665 4.640 -0.000 0.000 0.303 122 D C 0.348 176.621 176.300 -0.046 0.000 1.278 122 D CA -0.381 53.601 54.000 -0.030 0.000 0.852 122 D CB 1.333 42.123 40.800 -0.017 0.000 1.375 122 D HN -0.262 nan 8.370 nan 0.000 0.453 123 V N 1.559 121.453 119.914 -0.034 0.000 2.594 123 V HA -0.144 3.976 4.120 -0.000 0.000 0.253 123 V C 1.387 177.404 176.094 -0.127 0.000 1.069 123 V CA 1.787 64.040 62.300 -0.078 0.000 1.082 123 V CB -0.455 31.360 31.823 -0.013 0.000 0.680 123 V HN 0.417 nan 8.190 nan 0.000 0.469 124 N N 0.207 118.860 118.700 -0.077 0.000 2.515 124 N HA -0.067 4.673 4.740 -0.000 0.000 0.185 124 N C 1.055 176.521 175.510 -0.074 0.000 1.109 124 N CA 1.027 54.029 53.050 -0.081 0.000 0.903 124 N CB -0.131 38.330 38.487 -0.042 0.000 0.969 124 N HN 0.572 nan 8.380 nan 0.000 0.450 125 D N 0.493 120.851 120.400 -0.070 0.000 2.347 125 D HA 0.059 4.699 4.640 -0.000 0.000 0.213 125 D C 0.725 176.984 176.300 -0.069 0.000 0.985 125 D CA 0.131 54.099 54.000 -0.054 0.000 0.879 125 D CB 0.566 41.323 40.800 -0.071 0.000 0.919 125 D HN 0.220 nan 8.370 nan 0.000 0.526 126 L N 1.930 123.085 121.223 -0.113 0.000 2.426 126 L HA 0.188 4.527 4.340 -0.000 0.000 0.271 126 L C -2.012 174.796 176.870 -0.104 0.000 1.169 126 L CA -1.696 53.073 54.840 -0.119 0.000 0.836 126 L CB 0.225 42.158 42.059 -0.209 0.000 1.112 126 L HN -0.284 nan 8.230 nan 0.000 0.465 127 P HA -0.045 nan 4.420 nan 0.000 0.265 127 P C 0.341 177.593 177.300 -0.080 0.000 1.193 127 P CA -0.033 63.043 63.100 -0.040 0.000 0.765 127 P CB 0.592 32.290 31.700 -0.003 0.000 0.823 128 E N 2.107 122.268 120.200 -0.065 0.000 2.118 128 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 128 E C 1.520 178.098 176.600 -0.036 0.000 0.992 128 E CA 1.176 57.533 56.400 -0.071 0.000 0.804 128 E CB -0.282 29.395 29.700 -0.039 0.000 0.741 128 E HN 0.297 nan 8.360 nan 0.000 0.458 129 L N 0.857 122.072 121.223 -0.012 0.000 2.046 129 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 129 L C 2.399 179.286 176.870 0.029 0.000 1.077 129 L CA 1.352 56.199 54.840 0.012 0.000 0.747 129 L CB -0.936 41.131 42.059 0.013 0.000 0.896 129 L HN 0.185 nan 8.230 nan 0.000 0.432 130 L N -0.368 120.866 121.223 0.017 0.000 2.046 130 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 130 L C 2.457 179.375 176.870 0.081 0.000 1.077 130 L CA 1.811 56.678 54.840 0.045 0.000 0.747 130 L CB -0.693 41.385 42.059 0.031 0.000 0.896 130 L HN 0.236 nan 8.230 nan 0.000 0.432 131 K N -0.488 119.898 120.400 -0.023 0.000 2.097 131 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 131 K C 2.082 178.902 176.600 0.368 0.000 1.049 131 K CA 1.273 57.566 56.287 0.009 0.000 0.933 131 K CB -0.389 31.741 32.500 -0.617 0.000 0.717 131 K HN 0.495 nan 8.250 nan 0.000 0.442 132 A N 1.648 124.594 122.820 0.210 0.000 1.877 132 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 132 A C 2.075 179.802 177.584 0.238 0.000 1.186 132 A CA 1.337 53.511 52.037 0.229 0.000 0.620 132 A CB -0.443 18.630 19.000 0.121 0.000 0.822 132 A HN 0.303 nan 8.150 nan 0.000 0.443 133 Q N -0.574 119.329 119.800 0.171 0.000 2.084 133 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 133 Q C 2.074 178.200 176.000 0.209 0.000 0.978 133 Q CA 1.485 57.371 55.803 0.138 0.000 0.844 133 Q CB -0.333 28.440 28.738 0.058 0.000 0.898 133 Q HN 0.735 nan 8.270 nan 0.000 0.426 134 I N 0.727 121.467 120.570 0.282 0.000 2.142 134 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 134 I C 2.479 178.846 176.117 0.417 0.000 1.078 134 I CA 1.033 62.546 61.300 0.356 0.000 1.343 134 I CB -0.422 37.897 38.000 0.532 0.000 1.046 134 I HN 0.160 nan 8.210 nan 0.000 0.405 135 A N -0.077 122.992 122.820 0.416 0.000 1.902 135 A HA -0.301 4.018 4.320 -0.000 0.000 0.217 135 A C 2.352 180.085 177.584 0.248 0.000 1.181 135 A CA 1.872 54.079 52.037 0.284 0.000 0.623 135 A CB -1.126 18.027 19.000 0.255 0.000 0.818 135 A HN 0.546 nan 8.150 nan 0.000 0.443 136 H N -1.636 117.544 119.070 0.182 0.000 2.387 136 H HA -0.178 4.378 4.556 -0.000 0.000 0.299 136 H C 1.931 177.332 175.328 0.123 0.000 1.090 136 H CA 2.026 58.175 56.048 0.168 0.000 1.332 136 H CB -0.356 29.500 29.762 0.157 0.000 1.386 136 H HN 0.505 nan 8.280 nan 0.000 0.516 137 F N 0.711 120.630 119.950 -0.052 0.000 2.075 137 F HA -0.218 4.308 4.527 -0.000 0.000 0.297 137 F C 1.999 177.531 175.800 -0.447 0.000 1.113 137 F CA 1.579 59.367 58.000 -0.353 0.000 1.218 137 F CB -0.818 37.798 39.000 -0.641 0.000 0.984 137 F HN 0.017 nan 8.300 nan 0.000 0.472 138 F N 1.107 120.999 119.950 -0.096 0.000 2.234 138 F HA -0.102 4.424 4.527 -0.000 0.000 0.299 138 F C 2.325 178.053 175.800 -0.120 0.000 1.087 138 F CA 1.587 59.508 58.000 -0.132 0.000 1.340 138 F CB -0.893 38.084 39.000 -0.038 0.000 1.031 138 F HN 0.070 nan 8.300 nan 0.000 0.500 139 E N -1.386 118.762 120.200 -0.087 0.000 2.204 139 E HA -0.168 4.181 4.350 -0.000 0.000 0.194 139 E C 1.430 177.687 176.600 -0.572 0.000 0.989 139 E CA 1.148 57.351 56.400 -0.328 0.000 0.824 139 E CB -0.086 29.307 29.700 -0.512 0.000 0.756 139 E HN 0.477 nan 8.360 nan 0.000 0.477 140 H N -1.966 116.937 119.070 -0.279 0.000 3.241 140 H HA 0.019 4.574 4.556 -0.000 0.000 0.260 140 H C 1.365 176.516 175.328 -0.294 0.000 1.084 140 H CA 0.291 56.161 56.048 -0.297 0.000 1.203 140 H CB 0.338 29.848 29.762 -0.420 0.000 1.524 140 H HN 0.294 nan 8.280 nan 0.000 0.521 141 Y N 1.862 121.828 120.300 -0.556 0.000 2.421 141 Y HA 0.046 4.596 4.550 -0.000 0.000 0.292 141 Y C 1.178 176.870 175.900 -0.347 0.000 1.136 141 Y CA 0.622 58.334 58.100 -0.646 0.000 1.255 141 Y CB -0.233 37.423 38.460 -1.340 0.000 0.991 141 Y HN -0.152 nan 8.280 nan 0.000 0.552 142 K N 0.395 120.416 120.400 -0.632 0.000 2.410 142 K HA 0.033 4.352 4.320 -0.000 0.000 0.200 142 K C 0.508 176.967 176.600 -0.234 0.000 1.023 142 K CA 0.255 56.224 56.287 -0.529 0.000 1.149 142 K CB 0.162 32.310 32.500 -0.586 0.000 0.859 142 K HN 0.189 nan 8.250 nan 0.000 0.514 143 D N 1.087 121.395 120.400 -0.153 0.000 2.221 143 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 143 D C 1.106 177.376 176.300 -0.050 0.000 0.982 143 D CA 1.124 55.089 54.000 -0.058 0.000 0.857 143 D CB 0.244 41.049 40.800 0.008 0.000 0.934 143 D HN 0.229 nan 8.370 nan 0.000 0.475 144 L N 0.081 121.263 121.223 -0.069 0.000 2.769 144 L HA 0.219 4.559 4.340 -0.000 0.000 0.240 144 L C 0.524 177.365 176.870 -0.049 0.000 1.163 144 L CA -0.123 54.691 54.840 -0.043 0.000 0.962 144 L CB 0.407 42.448 42.059 -0.029 0.000 1.258 144 L HN -0.181 nan 8.230 nan 0.000 0.513 145 E N 2.079 122.234 120.200 -0.076 0.000 2.035 145 E HA 0.172 4.522 4.350 -0.000 0.000 0.271 145 E C -0.380 176.194 176.600 -0.044 0.000 0.953 145 E CA -0.469 55.888 56.400 -0.072 0.000 0.777 145 E CB 0.641 30.265 29.700 -0.127 0.000 1.104 145 E HN 0.081 nan 8.360 nan 0.000 0.408 146 K N 2.087 122.476 120.400 -0.019 0.000 2.451 146 K HA 0.112 4.432 4.320 -0.000 0.000 0.280 146 K C 0.814 177.421 176.600 0.011 0.000 1.020 146 K CA 0.934 57.222 56.287 0.002 0.000 1.008 146 K CB 0.776 33.279 32.500 0.005 0.000 0.917 146 K HN 0.872 nan 8.250 nan 0.000 0.478 147 G N 2.183 111.012 108.800 0.048 0.000 2.195 147 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.246 147 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.246 147 G C -0.214 174.723 174.900 0.062 0.000 0.984 147 G CA -0.061 45.083 45.100 0.073 0.000 0.633 147 G HN 0.457 nan 8.290 nan 0.000 0.525 148 K N 0.349 120.752 120.400 0.005 0.000 2.203 148 K HA 0.726 5.046 4.320 -0.000 0.000 0.251 148 K C 0.081 176.663 176.600 -0.029 0.000 0.944 148 K CA -0.361 55.847 56.287 -0.133 0.000 0.829 148 K CB 2.100 34.480 32.500 -0.199 0.000 1.125 148 K HN 0.713 nan 8.250 nan 0.000 0.430 149 W N -0.714 120.523 121.300 -0.104 0.000 3.005 149 W HA 0.611 5.271 4.660 -0.000 0.000 0.343 149 W C -1.746 174.727 176.519 -0.078 0.000 1.243 149 W CA -0.938 56.345 57.345 -0.104 0.000 1.186 149 W CB 0.421 29.833 29.460 -0.080 0.000 1.453 149 W HN 0.108 nan 8.180 nan 0.000 0.575 150 V N 1.848 121.992 119.914 0.385 0.000 2.841 150 V HA 0.471 4.590 4.120 -0.000 0.000 0.310 150 V C -0.981 175.302 176.094 0.315 0.000 1.090 150 V CA -0.713 61.763 62.300 0.293 0.000 0.930 150 V CB 2.011 33.911 31.823 0.129 0.000 1.014 150 V HN 0.441 nan 8.190 nan 0.000 0.425 151 K N 2.654 123.239 120.400 0.308 0.000 2.545 151 K HA 0.619 4.939 4.320 -0.000 0.000 0.252 151 K C -1.295 175.347 176.600 0.069 0.000 0.948 151 K CA -0.390 55.989 56.287 0.152 0.000 0.827 151 K CB 1.791 34.367 32.500 0.126 0.000 1.128 151 K HN 0.409 nan 8.250 nan 0.000 0.429 152 V N 5.382 125.302 119.914 0.010 0.000 2.385 152 V HA 0.167 4.287 4.120 -0.000 0.000 0.269 152 V C 0.828 176.896 176.094 -0.043 0.000 1.043 152 V CA -0.159 62.116 62.300 -0.043 0.000 0.906 152 V CB 1.164 32.954 31.823 -0.055 0.000 0.995 152 V HN 0.805 nan 8.190 nan 0.000 0.467 153 E N 3.410 123.575 120.200 -0.059 0.000 2.030 153 E HA 0.393 4.743 4.350 -0.000 0.000 0.189 153 E C 0.991 177.561 176.600 -0.051 0.000 0.974 153 E CA 0.980 57.356 56.400 -0.040 0.000 0.807 153 E CB 0.181 29.861 29.700 -0.032 0.000 0.771 153 E HN 0.898 nan 8.360 nan 0.000 0.451 154 G N -0.809 107.924 108.800 -0.113 0.000 2.336 154 G HA2 0.132 4.092 3.960 -0.000 0.000 0.300 154 G HA3 0.132 4.092 3.960 -0.000 0.000 0.300 154 G C -1.953 172.876 174.900 -0.120 0.000 1.375 154 G CA -1.144 43.900 45.100 -0.093 0.000 0.885 154 G HN 0.077 nan 8.290 nan 0.000 0.599 155 W N 0.968 122.287 121.300 0.032 0.000 2.287 155 W HA 0.604 5.264 4.660 -0.000 0.000 0.313 155 W C 0.737 177.269 176.519 0.022 0.000 1.267 155 W CA 0.010 57.373 57.345 0.029 0.000 1.201 155 W CB 1.095 30.576 29.460 0.035 0.000 1.196 155 W HN 0.542 nan 8.180 nan 0.000 0.536 156 E N 1.487 121.869 120.200 0.303 0.000 2.378 156 E HA 0.202 4.551 4.350 -0.000 0.000 0.265 156 E C -0.192 176.512 176.600 0.174 0.000 0.932 156 E CA -1.169 55.340 56.400 0.180 0.000 0.795 156 E CB 1.348 31.109 29.700 0.102 0.000 1.296 156 E HN 0.413 nan 8.360 nan 0.000 0.438 157 N N -0.167 118.596 118.700 0.105 0.000 2.366 157 N HA 0.172 4.912 4.740 -0.000 0.000 0.277 157 N C 0.567 176.115 175.510 0.064 0.000 1.275 157 N CA 0.125 53.221 53.050 0.076 0.000 0.964 157 N CB 0.117 38.633 38.487 0.048 0.000 1.167 157 N HN 0.473 nan 8.380 nan 0.000 0.568 158 A N -0.703 122.141 122.820 0.040 0.000 1.933 158 A HA -0.168 4.151 4.320 -0.000 0.000 0.218 158 A C 1.957 179.555 177.584 0.024 0.000 1.175 158 A CA 1.383 53.438 52.037 0.029 0.000 0.628 158 A CB -0.959 18.047 19.000 0.010 0.000 0.814 158 A HN 0.828 nan 8.150 nan 0.000 0.444 159 E N -0.375 119.839 120.200 0.022 0.000 2.077 159 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 159 E C 2.256 178.869 176.600 0.022 0.000 0.989 159 E CA 0.976 57.387 56.400 0.018 0.000 0.800 159 E CB -0.187 29.522 29.700 0.016 0.000 0.746 159 E HN 0.596 nan 8.360 nan 0.000 0.452 160 A N 1.040 123.879 122.820 0.031 0.000 1.930 160 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 160 A C 2.317 179.920 177.584 0.032 0.000 1.175 160 A CA 1.540 53.596 52.037 0.033 0.000 0.627 160 A CB -0.436 18.589 19.000 0.042 0.000 0.815 160 A HN 0.330 nan 8.150 nan 0.000 0.443 161 A N 0.068 122.911 122.820 0.039 0.000 1.902 161 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 161 A C 2.108 179.705 177.584 0.022 0.000 1.181 161 A CA 1.834 53.893 52.037 0.036 0.000 0.623 161 A CB -0.424 18.604 19.000 0.046 0.000 0.818 161 A HN 0.536 nan 8.150 nan 0.000 0.443 162 K N -0.314 120.096 120.400 0.016 0.000 2.057 162 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 162 K C 2.295 178.901 176.600 0.010 0.000 1.049 162 K CA 1.081 57.371 56.287 0.006 0.000 0.931 162 K CB -0.327 32.172 32.500 -0.001 0.000 0.714 162 K HN 0.438 nan 8.250 nan 0.000 0.440 163 A N 1.425 124.254 122.820 0.015 0.000 1.933 163 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 163 A C 2.079 179.678 177.584 0.026 0.000 1.175 163 A CA 1.880 53.929 52.037 0.020 0.000 0.628 163 A CB -0.435 18.576 19.000 0.019 0.000 0.814 163 A HN 0.335 nan 8.150 nan 0.000 0.444 164 E N 0.162 120.377 120.200 0.025 0.000 2.051 164 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 164 E C 1.677 178.301 176.600 0.039 0.000 0.991 164 E CA 1.579 57.995 56.400 0.027 0.000 0.799 164 E CB -0.368 29.343 29.700 0.019 0.000 0.748 164 E HN 0.638 nan 8.360 nan 0.000 0.449 165 I N -0.393 120.199 120.570 0.035 0.000 2.226 165 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 165 I C 2.205 178.371 176.117 0.081 0.000 1.100 165 I CA 0.690 62.019 61.300 0.050 0.000 1.374 165 I CB -0.150 37.861 38.000 0.018 0.000 1.057 165 I HN 0.059 nan 8.210 nan 0.000 0.413 166 V N 0.921 120.869 119.914 0.056 0.000 2.343 166 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 166 V C 2.670 178.839 176.094 0.126 0.000 1.051 166 V CA 2.013 64.364 62.300 0.085 0.000 1.036 166 V CB -0.998 30.851 31.823 0.044 0.000 0.654 166 V HN 0.505 nan 8.190 nan 0.000 0.451 167 A N -0.690 122.180 122.820 0.083 0.000 1.930 167 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 167 A C 2.469 180.098 177.584 0.076 0.000 1.175 167 A CA 2.056 54.134 52.037 0.068 0.000 0.627 167 A CB -0.553 18.472 19.000 0.042 0.000 0.815 167 A HN 0.499 nan 8.150 nan 0.000 0.443 168 S N -1.314 114.440 115.700 0.091 0.000 2.383 168 S HA -0.064 4.406 4.470 -0.000 0.000 0.227 168 S C 1.605 176.276 174.600 0.118 0.000 1.026 168 S CA 1.196 59.448 58.200 0.086 0.000 0.981 168 S CB -0.434 62.817 63.200 0.086 0.000 0.818 168 S HN 0.619 nan 8.310 nan 0.000 0.472 169 F N 2.713 122.678 119.950 0.027 0.000 2.113 169 F HA -0.067 4.459 4.527 -0.000 0.000 0.297 169 F C 2.345 178.160 175.800 0.024 0.000 1.103 169 F CA 1.334 59.355 58.000 0.036 0.000 1.248 169 F CB -0.188 38.831 39.000 0.031 0.000 0.999 169 F HN 0.059 nan 8.300 nan 0.000 0.475 170 E N 0.302 120.555 120.200 0.088 0.000 2.110 170 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 170 E C 2.324 178.880 176.600 -0.074 0.000 0.988 170 E CA 1.099 57.487 56.400 -0.019 0.000 0.804 170 E CB -0.532 29.201 29.700 0.055 0.000 0.745 170 E HN 0.454 nan 8.360 nan 0.000 0.458 171 R N 0.604 121.082 120.500 -0.037 0.000 2.148 171 R HA -0.050 4.290 4.340 -0.000 0.000 0.227 171 R C 2.029 178.285 176.300 -0.074 0.000 1.103 171 R CA 1.168 57.244 56.100 -0.041 0.000 0.983 171 R CB -0.022 30.269 30.300 -0.015 0.000 0.874 171 R HN 0.092 nan 8.270 nan 0.000 0.451 172 A N 1.075 123.826 122.820 -0.115 0.000 1.930 172 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 172 A C 1.968 179.444 177.584 -0.180 0.000 1.176 172 A CA 0.964 52.922 52.037 -0.131 0.000 0.632 172 A CB -0.332 18.590 19.000 -0.131 0.000 0.819 172 A HN 0.332 nan 8.150 nan 0.000 0.445 173 K N 0.203 120.435 120.400 -0.279 0.000 2.519 173 K HA -0.173 4.147 4.320 -0.000 0.000 0.196 173 K C -0.111 176.403 176.600 -0.144 0.000 1.041 173 K CA 1.548 57.673 56.287 -0.270 0.000 0.954 173 K CB -0.143 32.151 32.500 -0.345 0.000 0.774 173 K HN 0.710 nan 8.250 nan 0.000 0.480 174 N N -0.995 117.642 118.700 -0.105 0.000 2.361 174 N HA 0.124 4.864 4.740 -0.000 0.000 0.253 174 N C -0.942 174.537 175.510 -0.053 0.000 1.413 174 N CA -0.666 52.344 53.050 -0.067 0.000 0.821 174 N CB 0.649 39.105 38.487 -0.052 0.000 1.380 174 N HN -0.026 nan 8.380 nan 0.000 0.493 175 K N 0.000 120.365 120.400 -0.058 0.000 2.780 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 175 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 175 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543