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 2auu_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 0.000 174.598 174.600 -0.004 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.209 63.200 0.016 0.000 0.593 2 L N 2.886 124.108 121.223 -0.002 0.000 2.261 2 L HA -0.072 4.268 4.340 -0.000 0.000 0.216 2 L C 1.836 178.706 176.870 0.001 0.000 1.114 2 L CA 1.130 55.967 54.840 -0.007 0.000 0.777 2 L CB -0.405 41.664 42.059 0.018 0.000 0.910 2 L HN 0.666 nan 8.230 nan 0.000 0.440 3 L N -0.744 120.484 121.223 0.008 0.000 2.456 3 L HA -0.148 4.192 4.340 -0.000 0.000 0.224 3 L C 1.018 177.882 176.870 -0.010 0.000 1.148 3 L CA 0.969 55.801 54.840 -0.013 0.000 0.825 3 L CB -0.582 41.483 42.059 0.010 0.000 0.937 3 L HN 0.424 nan 8.230 nan 0.000 0.450 4 N N -1.565 117.153 118.700 0.029 0.000 2.205 4 N HA 0.094 4.834 4.740 -0.000 0.000 0.201 4 N C -0.008 175.565 175.510 0.104 0.000 1.128 4 N CA -0.230 52.883 53.050 0.105 0.000 0.867 4 N CB 0.774 39.301 38.487 0.066 0.000 0.996 4 N HN -0.065 nan 8.380 nan 0.000 0.503 5 V N 2.962 122.889 119.914 0.023 0.000 2.599 5 V HA 0.070 4.190 4.120 -0.000 0.000 0.300 5 V C -1.839 174.329 176.094 0.124 0.000 1.034 5 V CA -1.037 61.256 62.300 -0.012 0.000 1.115 5 V CB 0.487 32.245 31.823 -0.108 0.000 0.934 5 V HN 0.057 nan 8.190 nan 0.000 0.485 6 P HA 0.182 nan 4.420 nan 0.000 0.272 6 P C 0.483 178.001 177.300 0.362 0.000 1.240 6 P CA -0.116 63.185 63.100 0.336 0.000 0.791 6 P CB 0.679 32.554 31.700 0.293 0.000 0.978 7 A N 1.133 124.174 122.820 0.368 0.000 1.933 7 A HA 0.270 4.590 4.320 -0.000 0.000 0.218 7 A C 1.078 178.713 177.584 0.086 0.000 1.175 7 A CA 2.030 54.208 52.037 0.235 0.000 0.628 7 A CB -1.242 17.911 19.000 0.254 0.000 0.814 7 A HN 0.711 nan 8.150 nan 0.000 0.444 8 G N -2.722 106.089 108.800 0.018 0.000 2.387 8 G HA2 0.366 4.326 3.960 -0.000 0.000 0.294 8 G HA3 0.366 4.326 3.960 -0.000 0.000 0.294 8 G C 0.043 174.794 174.900 -0.249 0.000 1.509 8 G CA 0.139 45.075 45.100 -0.274 0.000 0.806 8 G HN 0.110 nan 8.290 nan 0.000 0.546 9 K N -0.914 119.239 120.400 -0.412 0.000 2.148 9 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 9 K C 0.075 176.585 176.600 -0.150 0.000 1.050 9 K CA 1.848 58.017 56.287 -0.197 0.000 0.942 9 K CB 0.173 32.534 32.500 -0.231 0.000 0.724 9 K HN 0.373 nan 8.250 nan 0.000 0.446 10 D N -0.153 120.137 120.400 -0.184 0.000 2.668 10 D HA 0.112 4.751 4.640 -0.000 0.000 0.234 10 D C -1.278 174.927 176.300 -0.158 0.000 1.349 10 D CA -0.209 53.706 54.000 -0.141 0.000 0.889 10 D CB 0.034 40.780 40.800 -0.090 0.000 1.520 10 D HN 0.016 nan 8.370 nan 0.000 0.521 11 L N 2.608 123.701 121.223 -0.216 0.000 2.461 11 L HA 0.295 4.635 4.340 -0.000 0.000 0.272 11 L C -0.753 176.017 176.870 -0.165 0.000 1.197 11 L CA -0.823 53.878 54.840 -0.231 0.000 0.836 11 L CB 0.731 42.556 42.059 -0.391 0.000 1.105 11 L HN 0.327 nan 8.230 nan 0.000 0.477 12 P HA -0.002 nan 4.420 nan 0.000 0.255 12 P C 0.620 177.871 177.300 -0.080 0.000 1.248 12 P CA 0.230 63.269 63.100 -0.102 0.000 0.807 12 P CB 0.487 32.150 31.700 -0.062 0.000 1.150 13 E N 0.900 121.056 120.200 -0.073 0.000 2.299 13 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 13 E C -0.000 176.577 176.600 -0.039 0.000 0.998 13 E CA 0.619 56.988 56.400 -0.051 0.000 0.851 13 E CB -0.355 29.322 29.700 -0.040 0.000 0.795 13 E HN -0.027 nan 8.360 nan 0.000 0.492 14 D N 0.360 120.718 120.400 -0.070 0.000 2.440 14 D HA 0.232 4.872 4.640 -0.000 0.000 0.252 14 D C -0.553 175.598 176.300 -0.247 0.000 1.180 14 D CA -0.559 53.385 54.000 -0.093 0.000 0.894 14 D CB 0.215 40.973 40.800 -0.070 0.000 1.111 14 D HN 0.269 nan 8.370 nan 0.000 0.544 15 I N -0.759 119.662 120.570 -0.249 0.000 2.957 15 I HA 0.637 4.807 4.170 -0.000 0.000 0.310 15 I C -1.249 174.637 176.117 -0.385 0.000 1.063 15 I CA -0.972 60.155 61.300 -0.287 0.000 1.033 15 I CB 1.837 39.756 38.000 -0.135 0.000 1.230 15 I HN -0.025 nan 8.210 nan 0.000 0.447 16 Y N 2.450 122.706 120.300 -0.074 0.000 2.377 16 Y HA 0.658 5.208 4.550 -0.000 0.000 0.339 16 Y C -0.211 175.612 175.900 -0.129 0.000 1.011 16 Y CA -1.061 56.982 58.100 -0.095 0.000 1.093 16 Y CB 2.089 40.495 38.460 -0.089 0.000 1.201 16 Y HN 0.271 nan 8.280 nan 0.000 0.455 17 V N 4.300 124.226 119.914 0.020 0.000 2.409 17 V HA 0.344 4.464 4.120 -0.000 0.000 0.291 17 V C -0.495 175.469 176.094 -0.216 0.000 1.020 17 V CA -1.069 61.153 62.300 -0.132 0.000 0.848 17 V CB 1.578 33.332 31.823 -0.115 0.000 0.990 17 V HN 0.513 nan 8.190 nan 0.000 0.430 18 V N 6.246 125.892 119.914 -0.446 0.000 2.455 18 V HA 0.276 4.396 4.120 -0.000 0.000 0.273 18 V C 0.273 176.143 176.094 -0.374 0.000 1.045 18 V CA -0.312 61.695 62.300 -0.488 0.000 0.976 18 V CB 0.992 32.296 31.823 -0.866 0.000 0.993 18 V HN 0.539 nan 8.190 nan 0.000 0.475 19 I N 4.902 125.359 120.570 -0.189 0.000 2.395 19 I HA 0.271 4.441 4.170 -0.000 0.000 0.289 19 I C 1.132 177.228 176.117 -0.036 0.000 1.023 19 I CA 0.321 61.560 61.300 -0.101 0.000 1.350 19 I CB 1.001 38.963 38.000 -0.063 0.000 1.409 19 I HN 0.745 nan 8.210 nan 0.000 0.507 20 E N 5.075 125.291 120.200 0.027 0.000 2.290 20 E HA 0.302 4.651 4.350 -0.000 0.000 0.199 20 E C -0.158 176.515 176.600 0.121 0.000 0.912 20 E CA 0.503 56.966 56.400 0.106 0.000 0.924 20 E CB 0.791 30.613 29.700 0.204 0.000 0.901 20 E HN 0.477 nan 8.360 nan 0.000 0.487 21 I N 2.132 122.756 120.570 0.089 0.000 2.478 21 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 21 I C -2.649 173.487 176.117 0.032 0.000 1.042 21 I CA -2.665 58.671 61.300 0.061 0.000 1.067 21 I CB 2.182 40.097 38.000 -0.142 0.000 1.233 21 I HN -0.231 nan 8.210 nan 0.000 0.431 22 P HA 0.194 nan 4.420 nan 0.000 0.274 22 P C -0.437 176.914 177.300 0.085 0.000 1.237 22 P CA -0.378 62.760 63.100 0.064 0.000 0.793 22 P CB 0.669 32.410 31.700 0.068 0.000 0.977 23 A N 2.235 125.106 122.820 0.086 0.000 2.531 23 A HA 0.127 4.447 4.320 -0.000 0.000 0.236 23 A C 0.960 178.591 177.584 0.077 0.000 1.062 23 A CA 0.493 52.598 52.037 0.113 0.000 0.760 23 A CB -1.226 17.828 19.000 0.090 0.000 0.995 23 A HN 0.742 nan 8.150 nan 0.000 0.501 24 N N -1.601 117.152 118.700 0.089 0.000 2.754 24 N HA -0.149 4.591 4.740 -0.000 0.000 0.248 24 N C -0.156 175.274 175.510 -0.134 0.000 1.093 24 N CA 1.258 54.151 53.050 -0.262 0.000 0.699 24 N CB -1.431 36.844 38.487 -0.353 0.000 1.016 24 N HN 1.276 nan 8.380 nan 0.000 0.552 25 A N -0.622 122.233 122.820 0.059 0.000 2.261 25 A HA 0.591 4.911 4.320 -0.000 0.000 0.323 25 A C -0.037 177.631 177.584 0.140 0.000 1.107 25 A CA -0.455 51.638 52.037 0.093 0.000 0.883 25 A CB 0.501 19.584 19.000 0.138 0.000 1.251 25 A HN 0.300 nan 8.150 nan 0.000 0.502 26 D N 1.090 121.571 120.400 0.136 0.000 2.400 26 D HA 0.218 4.858 4.640 -0.000 0.000 0.238 26 D C -1.913 174.501 176.300 0.191 0.000 1.157 26 D CA -0.568 53.524 54.000 0.154 0.000 0.889 26 D CB 0.286 41.171 40.800 0.142 0.000 1.199 26 D HN 0.249 nan 8.370 nan 0.000 0.436 27 P HA 0.163 nan 4.420 nan 0.000 0.228 27 P C -0.380 177.017 177.300 0.161 0.000 1.748 27 P CA 0.057 63.286 63.100 0.214 0.000 0.909 27 P CB -0.434 31.389 31.700 0.204 0.000 1.882 28 I N 1.019 121.628 120.570 0.065 0.000 2.312 28 I HA 0.248 4.417 4.170 -0.000 0.000 0.290 28 I C 0.898 176.839 176.117 -0.295 0.000 1.008 28 I CA -0.708 60.456 61.300 -0.225 0.000 1.226 28 I CB 1.345 39.110 38.000 -0.393 0.000 1.371 28 I HN -0.236 nan 8.210 nan 0.000 0.468 29 K N 7.594 127.832 120.400 -0.270 0.000 2.231 29 K HA 0.245 4.565 4.320 -0.000 0.000 0.275 29 K C -1.135 175.372 176.600 -0.155 0.000 1.105 29 K CA -0.406 55.832 56.287 -0.082 0.000 0.931 29 K CB 0.026 32.555 32.500 0.049 0.000 1.296 29 K HN 0.304 nan 8.250 nan 0.000 0.446 30 Y N 1.408 121.724 120.300 0.027 0.000 2.304 30 Y HA 0.203 4.753 4.550 -0.000 0.000 0.327 30 Y C 0.668 176.619 175.900 0.084 0.000 1.209 30 Y CA 0.082 58.208 58.100 0.043 0.000 1.299 30 Y CB 0.971 39.459 38.460 0.046 0.000 1.249 30 Y HN 0.390 nan 8.280 nan 0.000 0.519 31 E N 2.420 122.775 120.200 0.260 0.000 2.308 31 E HA 0.347 4.697 4.350 -0.000 0.000 0.275 31 E C -1.214 175.474 176.600 0.146 0.000 0.890 31 E CA -0.906 55.593 56.400 0.164 0.000 0.754 31 E CB 2.214 31.961 29.700 0.078 0.000 1.207 31 E HN 0.356 nan 8.360 nan 0.000 0.426 32 I N 2.176 122.803 120.570 0.095 0.000 2.556 32 I HA 0.001 4.171 4.170 -0.000 0.000 0.284 32 I C 0.359 176.440 176.117 -0.059 0.000 1.114 32 I CA 0.146 61.490 61.300 0.073 0.000 1.418 32 I CB 0.157 38.235 38.000 0.131 0.000 1.394 32 I HN 0.633 nan 8.210 nan 0.000 0.552 33 D N 5.774 126.142 120.400 -0.052 0.000 2.348 33 D HA 0.068 4.708 4.640 -0.000 0.000 0.253 33 D C 1.117 177.334 176.300 -0.139 0.000 1.161 33 D CA -0.188 53.671 54.000 -0.234 0.000 0.876 33 D CB 0.949 41.436 40.800 -0.521 0.000 1.160 33 D HN 0.372 nan 8.370 nan 0.000 0.459 34 K N 2.212 122.513 120.400 -0.164 0.000 2.147 34 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 34 K C 1.145 177.702 176.600 -0.072 0.000 1.049 34 K CA 0.955 57.172 56.287 -0.117 0.000 0.936 34 K CB 0.203 32.630 32.500 -0.121 0.000 0.722 34 K HN 0.418 nan 8.250 nan 0.000 0.446 35 E N -0.078 120.074 120.200 -0.079 0.000 2.216 35 E HA -0.036 4.314 4.350 -0.000 0.000 0.192 35 E C 1.722 178.318 176.600 -0.007 0.000 0.973 35 E CA 0.861 57.238 56.400 -0.038 0.000 0.851 35 E CB 0.249 29.925 29.700 -0.040 0.000 0.804 35 E HN 0.223 nan 8.360 nan 0.000 0.477 36 S N -1.877 113.827 115.700 0.007 0.000 2.492 36 S HA 0.223 4.693 4.470 -0.000 0.000 0.218 36 S C 1.740 176.379 174.600 0.065 0.000 1.016 36 S CA 0.697 58.934 58.200 0.061 0.000 0.916 36 S CB 0.372 63.659 63.200 0.145 0.000 0.791 36 S HN 0.298 nan 8.310 nan 0.000 0.513 37 G N 1.190 110.021 108.800 0.051 0.000 2.184 37 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.264 37 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.264 37 G C 0.304 175.263 174.900 0.097 0.000 0.975 37 G CA 0.156 45.292 45.100 0.060 0.000 0.642 37 G HN 1.305 nan 8.290 nan 0.000 0.536 38 A N -0.399 122.520 122.820 0.166 0.000 2.322 38 A HA 0.745 5.065 4.320 -0.000 0.000 0.269 38 A C 0.274 178.025 177.584 0.278 0.000 1.094 38 A CA -0.193 51.965 52.037 0.202 0.000 0.807 38 A CB 0.847 19.989 19.000 0.236 0.000 1.047 38 A HN 1.247 nan 8.150 nan 0.000 0.487 39 L N 2.037 123.360 121.223 0.165 0.000 2.325 39 L HA 0.464 4.804 4.340 -0.000 0.000 0.284 39 L C -1.183 175.843 176.870 0.260 0.000 1.089 39 L CA 0.444 55.389 54.840 0.175 0.000 0.836 39 L CB -0.593 41.451 42.059 -0.026 0.000 1.184 39 L HN 0.509 nan 8.230 nan 0.000 0.444 40 F N 3.701 123.716 119.950 0.109 0.000 2.458 40 F HA 0.431 4.958 4.527 -0.000 0.000 0.330 40 F C 0.141 176.026 175.800 0.142 0.000 1.082 40 F CA -0.754 57.310 58.000 0.107 0.000 0.995 40 F CB 1.599 40.627 39.000 0.047 0.000 1.170 40 F HN -0.006 nan 8.300 nan 0.000 0.478 41 V N 2.920 122.944 119.914 0.184 0.000 2.439 41 V HA -0.010 4.110 4.120 -0.000 0.000 0.271 41 V C 0.559 176.621 176.094 -0.053 0.000 1.040 41 V CA 0.071 62.317 62.300 -0.090 0.000 1.002 41 V CB 0.807 32.447 31.823 -0.305 0.000 1.000 41 V HN 0.832 nan 8.190 nan 0.000 0.477 42 D N 4.197 124.553 120.400 -0.073 0.000 2.120 42 D HA 0.019 4.659 4.640 -0.000 0.000 0.202 42 D C 0.967 177.207 176.300 -0.100 0.000 0.972 42 D CA 1.013 54.992 54.000 -0.035 0.000 0.837 42 D CB 0.399 41.203 40.800 0.006 0.000 0.989 42 D HN 0.731 nan 8.370 nan 0.000 0.469 43 R N -2.143 118.228 120.500 -0.214 0.000 2.741 43 R HA 0.259 4.599 4.340 -0.000 0.000 0.276 43 R C -1.556 174.497 176.300 -0.412 0.000 1.028 43 R CA -0.814 55.154 56.100 -0.220 0.000 0.865 43 R CB -0.053 30.212 30.300 -0.058 0.000 1.268 43 R HN -0.121 nan 8.270 nan 0.000 0.475 44 F N 1.658 121.598 119.950 -0.016 0.000 2.371 44 F HA 0.427 4.954 4.527 -0.000 0.000 0.363 44 F C 0.756 176.558 175.800 0.004 0.000 1.122 44 F CA -0.675 57.317 58.000 -0.013 0.000 1.129 44 F CB 1.414 40.407 39.000 -0.012 0.000 1.173 44 F HN 0.249 nan 8.300 nan 0.000 0.489 45 M N 2.158 121.845 119.600 0.145 0.000 2.249 45 M HA 0.006 4.486 4.480 -0.000 0.000 0.340 45 M C 1.527 177.880 176.300 0.088 0.000 1.166 45 M CA 0.253 55.611 55.300 0.095 0.000 1.115 45 M CB 0.861 33.537 32.600 0.127 0.000 1.606 45 M HN 0.768 nan 8.290 nan 0.000 0.448 46 S N 0.086 115.806 115.700 0.033 0.000 2.458 46 S HA 0.000 4.470 4.470 -0.000 0.000 0.223 46 S C 0.829 175.437 174.600 0.014 0.000 1.019 46 S CA 0.447 58.661 58.200 0.023 0.000 0.937 46 S CB -0.450 62.748 63.200 -0.003 0.000 0.788 46 S HN 0.820 nan 8.310 nan 0.000 0.511 47 T N 0.017 114.569 114.554 -0.003 0.000 2.899 47 T HA 0.705 5.055 4.350 -0.000 0.000 0.284 47 T C 0.144 174.868 174.700 0.040 0.000 1.004 47 T CA -0.344 61.755 62.100 -0.002 0.000 1.043 47 T CB 1.413 70.253 68.868 -0.046 0.000 1.013 47 T HN 0.374 nan 8.240 nan 0.000 0.518 48 A N 3.340 126.187 122.820 0.045 0.000 3.091 48 A HA 0.555 4.875 4.320 -0.000 0.000 0.264 48 A C 0.215 177.862 177.584 0.104 0.000 1.673 48 A CA -0.690 51.397 52.037 0.084 0.000 1.362 48 A CB -1.025 18.017 19.000 0.071 0.000 1.137 48 A HN 0.839 nan 8.150 nan 0.000 0.617 49 M N 0.824 120.498 119.600 0.122 0.000 2.644 49 M HA 0.722 5.202 4.480 -0.000 0.000 0.304 49 M C -0.864 175.592 176.300 0.260 0.000 1.215 49 M CA -0.672 54.697 55.300 0.115 0.000 0.871 49 M CB 2.300 34.923 32.600 0.038 0.000 1.740 49 M HN 0.544 nan 8.290 nan 0.000 0.464 50 F N -1.057 119.006 119.950 0.189 0.000 2.603 50 F HA 0.690 5.217 4.527 -0.000 0.000 0.317 50 F C -1.501 174.119 175.800 -0.299 0.000 1.066 50 F CA -1.398 56.648 58.000 0.076 0.000 0.941 50 F CB 0.566 39.608 39.000 0.071 0.000 1.291 50 F HN 0.352 nan 8.300 nan 0.000 0.472 51 Y N 2.222 122.379 120.300 -0.238 0.000 2.465 51 Y HA 0.279 4.829 4.550 -0.000 0.000 0.331 51 Y C -1.681 174.085 175.900 -0.223 0.000 1.102 51 Y CA -1.303 56.363 58.100 -0.723 0.000 1.358 51 Y CB 0.562 38.768 38.460 -0.424 0.000 1.213 51 Y HN 0.443 nan 8.280 nan 0.000 0.525 52 P HA -0.052 nan 4.420 nan 0.000 0.226 52 P C -0.471 176.906 177.300 0.128 0.000 1.153 52 P CA 1.096 64.224 63.100 0.048 0.000 0.777 52 P CB 0.329 32.011 31.700 -0.029 0.000 0.794 53 C N -2.082 117.291 119.300 0.122 0.000 3.154 53 C HA 0.343 4.803 4.460 -0.000 0.000 0.312 53 C C -0.021 175.053 174.990 0.140 0.000 1.349 53 C CA -1.230 57.864 59.018 0.128 0.000 1.518 53 C CB 1.183 29.000 27.740 0.129 0.000 1.934 53 C HN 0.075 nan 8.230 nan 0.000 0.462 54 N N 0.686 119.444 118.700 0.096 0.000 2.441 54 N HA 0.129 4.869 4.740 -0.000 0.000 0.251 54 N C -1.166 174.417 175.510 0.123 0.000 1.242 54 N CA 0.505 53.603 53.050 0.080 0.000 0.898 54 N CB 0.359 38.867 38.487 0.035 0.000 1.100 54 N HN 0.748 nan 8.380 nan 0.000 0.443 55 Y N -0.399 119.850 120.300 -0.086 0.000 2.406 55 Y HA 0.571 5.121 4.550 -0.000 0.000 0.340 55 Y C 0.120 175.987 175.900 -0.054 0.000 0.975 55 Y CA -0.364 57.683 58.100 -0.088 0.000 1.056 55 Y CB 1.262 39.529 38.460 -0.321 0.000 1.210 55 Y HN 0.631 nan 8.280 nan 0.000 0.448 56 G N 3.148 111.629 108.800 -0.531 0.000 2.635 56 G HA2 0.409 4.369 3.960 -0.000 0.000 0.194 56 G HA3 0.409 4.369 3.960 -0.000 0.000 0.194 56 G C -1.994 172.737 174.900 -0.283 0.000 1.198 56 G CA -0.083 44.822 45.100 -0.325 0.000 0.972 56 G HN 0.886 nan 8.290 nan 0.000 0.520 57 Y N -1.342 118.822 120.300 -0.227 0.000 2.670 57 Y HA 0.790 5.340 4.550 -0.000 0.000 0.334 57 Y C -1.072 174.777 175.900 -0.085 0.000 1.185 57 Y CA -1.708 56.296 58.100 -0.160 0.000 1.053 57 Y CB 0.966 39.347 38.460 -0.131 0.000 1.298 57 Y HN 0.503 nan 8.280 nan 0.000 0.459 58 I N 3.012 123.620 120.570 0.063 0.000 2.315 58 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 58 I C -0.102 176.130 176.117 0.191 0.000 1.006 58 I CA -0.527 60.798 61.300 0.042 0.000 1.265 58 I CB 0.836 38.875 38.000 0.065 0.000 1.387 58 I HN 0.595 nan 8.210 nan 0.000 0.475 59 N N 4.120 122.874 118.700 0.091 0.000 2.381 59 N HA 0.000 4.740 4.740 -0.000 0.000 0.241 59 N C 0.142 175.736 175.510 0.140 0.000 1.279 59 N CA 0.526 53.633 53.050 0.095 0.000 0.896 59 N CB 0.065 38.481 38.487 -0.119 0.000 1.118 59 N HN 0.586 nan 8.380 nan 0.000 0.438 60 H N -2.310 116.863 119.070 0.172 0.000 2.791 60 H HA -0.170 4.386 4.556 -0.000 0.000 0.302 60 H C -0.410 174.991 175.328 0.121 0.000 1.198 60 H CA 1.026 57.142 56.048 0.114 0.000 1.145 60 H CB -1.931 27.918 29.762 0.146 0.000 1.385 60 H HN 0.647 nan 8.280 nan 0.000 0.409 61 T N -2.006 112.662 114.554 0.191 0.000 2.916 61 T HA 0.664 5.013 4.350 -0.000 0.000 0.292 61 T C -0.707 174.030 174.700 0.062 0.000 1.064 61 T CA -1.173 61.014 62.100 0.145 0.000 1.011 61 T CB 2.832 71.803 68.868 0.172 0.000 1.152 61 T HN 0.141 nan 8.240 nan 0.000 0.510 62 L N 1.371 122.615 121.223 0.035 0.000 2.441 62 L HA 0.690 5.030 4.340 -0.000 0.000 0.270 62 L C -0.214 176.657 176.870 0.002 0.000 0.973 62 L CA -0.156 54.685 54.840 0.002 0.000 0.842 62 L CB 1.813 43.863 42.059 -0.015 0.000 1.239 62 L HN 0.929 nan 8.230 nan 0.000 0.406 63 S N 3.845 119.541 115.700 -0.008 0.000 2.671 63 S HA 0.505 4.975 4.470 -0.000 0.000 0.272 63 S C 0.964 175.551 174.600 -0.021 0.000 1.174 63 S CA -0.558 57.634 58.200 -0.012 0.000 1.004 63 S CB 0.756 63.946 63.200 -0.017 0.000 1.077 63 S HN 0.678 nan 8.310 nan 0.000 0.553 64 L N 1.354 122.563 121.223 -0.024 0.000 2.629 64 L HA 0.156 4.496 4.340 -0.000 0.000 0.230 64 L C 0.864 177.712 176.870 -0.037 0.000 1.151 64 L CA 0.201 55.025 54.840 -0.026 0.000 0.924 64 L CB -0.382 41.664 42.059 -0.021 0.000 1.137 64 L HN 0.609 nan 8.230 nan 0.000 0.457 65 D N -0.811 119.563 120.400 -0.043 0.000 2.395 65 D HA 0.069 4.709 4.640 -0.000 0.000 0.213 65 D C 1.301 177.571 176.300 -0.051 0.000 1.110 65 D CA 0.452 54.420 54.000 -0.054 0.000 0.835 65 D CB 0.553 41.317 40.800 -0.060 0.000 0.965 65 D HN 0.137 nan 8.370 nan 0.000 0.505 66 G N 0.291 109.063 108.800 -0.046 0.000 2.143 66 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.249 66 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.249 66 G C -0.524 174.337 174.900 -0.065 0.000 0.981 66 G CA 0.267 45.336 45.100 -0.051 0.000 0.665 66 G HN 0.455 nan 8.290 nan 0.000 0.528 67 D N -0.126 120.235 120.400 -0.066 0.000 2.490 67 D HA 0.568 5.208 4.640 -0.000 0.000 0.232 67 D C -2.493 173.756 176.300 -0.085 0.000 1.053 67 D CA -1.619 52.324 54.000 -0.096 0.000 0.914 67 D CB 1.503 42.251 40.800 -0.086 0.000 1.431 67 D HN -0.040 nan 8.370 nan 0.000 0.483 68 P HA -0.042 nan 4.420 nan 0.000 0.267 68 P C -0.112 177.195 177.300 0.013 0.000 1.201 68 P CA -0.297 62.783 63.100 -0.034 0.000 0.775 68 P CB 0.502 32.172 31.700 -0.050 0.000 0.854 69 V N 3.047 122.991 119.914 0.049 0.000 2.740 69 V HA 0.021 4.141 4.120 -0.000 0.000 0.303 69 V C -0.066 176.044 176.094 0.026 0.000 1.054 69 V CA 0.300 62.618 62.300 0.029 0.000 1.106 69 V CB 0.074 31.916 31.823 0.032 0.000 0.957 69 V HN 0.436 nan 8.190 nan 0.000 0.486 70 D N 4.701 125.089 120.400 -0.020 0.000 2.210 70 D HA 0.528 5.168 4.640 -0.000 0.000 0.249 70 D C -0.590 175.642 176.300 -0.113 0.000 1.062 70 D CA 0.085 54.022 54.000 -0.105 0.000 0.891 70 D CB 1.874 42.652 40.800 -0.037 0.000 1.186 70 D HN 0.410 nan 8.370 nan 0.000 0.432 71 V N 2.148 121.936 119.914 -0.210 0.000 2.760 71 V HA 0.382 4.502 4.120 -0.000 0.000 0.309 71 V C -0.149 175.904 176.094 -0.069 0.000 1.077 71 V CA -0.883 61.357 62.300 -0.101 0.000 0.910 71 V CB 2.021 33.791 31.823 -0.089 0.000 1.008 71 V HN 0.324 nan 8.190 nan 0.000 0.424 72 L N 4.019 125.292 121.223 0.084 0.000 2.295 72 L HA 0.697 5.037 4.340 -0.000 0.000 0.285 72 L C -0.682 176.228 176.870 0.066 0.000 1.035 72 L CA -0.604 54.335 54.840 0.165 0.000 0.806 72 L CB 1.805 44.030 42.059 0.277 0.000 1.214 72 L HN 0.415 nan 8.230 nan 0.000 0.426 73 V N 4.418 124.351 119.914 0.032 0.000 2.380 73 V HA 0.355 4.475 4.120 -0.000 0.000 0.286 73 V C -2.212 173.848 176.094 -0.056 0.000 1.015 73 V CA -1.585 60.689 62.300 -0.044 0.000 0.834 73 V CB 1.573 33.358 31.823 -0.064 0.000 1.009 73 V HN 0.565 nan 8.190 nan 0.000 0.428 74 P HA 0.366 nan 4.420 nan 0.000 0.276 74 P C -0.343 176.833 177.300 -0.206 0.000 1.230 74 P CA 0.204 63.249 63.100 -0.091 0.000 0.776 74 P CB 1.292 32.965 31.700 -0.044 0.000 0.888 75 T N -0.982 113.564 114.554 -0.013 0.000 2.864 75 T HA 0.502 4.852 4.350 -0.000 0.000 0.299 75 T C -1.960 172.794 174.700 0.090 0.000 1.166 75 T CA -1.671 60.465 62.100 0.060 0.000 1.007 75 T CB 1.258 70.152 68.868 0.043 0.000 1.219 75 T HN 0.142 nan 8.240 nan 0.000 0.506 76 P HA 0.094 nan 4.420 nan 0.000 0.221 76 P C -0.644 176.209 177.300 -0.745 0.000 1.150 76 P CA 0.814 63.727 63.100 -0.312 0.000 0.800 76 P CB -0.048 31.487 31.700 -0.275 0.000 0.787 77 Y N -1.128 119.214 120.300 0.070 0.000 2.492 77 Y HA 0.458 5.008 4.550 -0.000 0.000 0.346 77 Y C -2.408 173.514 175.900 0.036 0.000 0.997 77 Y CA -3.086 55.040 58.100 0.043 0.000 1.025 77 Y CB 0.811 39.290 38.460 0.032 0.000 1.263 77 Y HN -0.267 nan 8.280 nan 0.000 0.454 78 P HA 0.137 nan 4.420 nan 0.000 0.268 78 P C -0.616 176.737 177.300 0.090 0.000 1.205 78 P CA 0.067 63.227 63.100 0.100 0.000 0.771 78 P CB 0.629 32.374 31.700 0.076 0.000 0.858 79 L N 2.069 123.328 121.223 0.060 0.000 2.439 79 L HA 0.274 4.614 4.340 -0.000 0.000 0.259 79 L C 1.010 177.890 176.870 0.018 0.000 1.129 79 L CA -0.728 54.134 54.840 0.036 0.000 0.803 79 L CB 0.344 42.414 42.059 0.018 0.000 1.161 79 L HN 0.303 nan 8.230 nan 0.000 0.462 80 Q N 1.453 121.252 119.800 -0.001 0.000 2.304 80 Q HA 0.221 4.561 4.340 -0.000 0.000 0.260 80 Q C -2.235 173.740 176.000 -0.043 0.000 0.965 80 Q CA -1.786 54.004 55.803 -0.021 0.000 0.898 80 Q CB 0.908 29.629 28.738 -0.029 0.000 1.196 80 Q HN 0.261 nan 8.270 nan 0.000 0.402 81 P HA -0.034 nan 4.420 nan 0.000 0.268 81 P C 0.419 177.657 177.300 -0.102 0.000 1.204 81 P CA 0.852 63.890 63.100 -0.103 0.000 0.768 81 P CB 0.580 32.141 31.700 -0.231 0.000 0.842 82 G N 1.710 110.464 108.800 -0.076 0.000 2.195 82 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.246 82 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.246 82 G C 0.408 175.265 174.900 -0.072 0.000 0.984 82 G CA 0.259 45.320 45.100 -0.065 0.000 0.633 82 G HN 0.762 nan 8.290 nan 0.000 0.525 83 S N -0.794 114.862 115.700 -0.072 0.000 2.632 83 S HA 0.765 5.235 4.470 -0.000 0.000 0.267 83 S C -0.043 174.500 174.600 -0.096 0.000 1.276 83 S CA -0.108 58.048 58.200 -0.073 0.000 0.998 83 S CB 2.549 65.718 63.200 -0.052 0.000 0.953 83 S HN 1.096 nan 8.310 nan 0.000 0.547 84 V N 0.991 120.845 119.914 -0.100 0.000 2.540 84 V HA 0.672 4.792 4.120 -0.000 0.000 0.302 84 V C 0.028 176.086 176.094 -0.060 0.000 1.035 84 V CA -0.551 61.679 62.300 -0.117 0.000 0.873 84 V CB 1.649 33.360 31.823 -0.186 0.000 0.992 84 V HN 1.061 nan 8.190 nan 0.000 0.428 85 T N 4.658 119.204 114.554 -0.013 0.000 2.848 85 T HA 0.436 4.786 4.350 -0.000 0.000 0.285 85 T C -0.368 174.402 174.700 0.117 0.000 0.995 85 T CA -0.631 61.490 62.100 0.035 0.000 0.970 85 T CB 1.034 69.903 68.868 0.001 0.000 0.976 85 T HN 0.725 nan 8.240 nan 0.000 0.441 86 R N 3.324 123.916 120.500 0.153 0.000 2.347 86 R HA 0.542 4.882 4.340 -0.000 0.000 0.304 86 R C -0.209 176.113 176.300 0.037 0.000 1.072 86 R CA -0.245 55.906 56.100 0.085 0.000 0.980 86 R CB -0.457 29.841 30.300 -0.003 0.000 0.986 86 R HN 0.857 nan 8.270 nan 0.000 0.448 87 C N 1.866 121.164 119.300 -0.004 0.000 3.340 87 C HA 0.710 5.170 4.460 -0.000 0.000 0.333 87 C C -0.919 174.086 174.990 0.025 0.000 1.464 87 C CA -1.283 57.748 59.018 0.022 0.000 1.337 87 C CB 1.651 29.371 27.740 -0.034 0.000 1.740 87 C HN 0.969 nan 8.230 nan 0.000 0.450 88 R N 1.393 121.889 120.500 -0.007 0.000 2.502 88 R HA 0.596 4.936 4.340 -0.000 0.000 0.300 88 R C -2.926 173.351 176.300 -0.040 0.000 0.984 88 R CA -1.157 54.926 56.100 -0.028 0.000 0.882 88 R CB 2.154 32.416 30.300 -0.063 0.000 1.180 88 R HN 0.715 nan 8.270 nan 0.000 0.444 89 P HA -0.003 nan 4.420 nan 0.000 0.271 89 P C 0.270 177.562 177.300 -0.014 0.000 1.216 89 P CA -0.076 63.013 63.100 -0.018 0.000 0.776 89 P CB 1.510 33.202 31.700 -0.013 0.000 0.881 90 V N -0.324 119.591 119.914 0.001 0.000 3.451 90 V HA 0.624 4.743 4.120 -0.000 0.000 0.288 90 V C 0.460 176.574 176.094 0.034 0.000 1.502 90 V CA 0.628 62.928 62.300 -0.001 0.000 1.026 90 V CB 0.185 31.992 31.823 -0.027 0.000 0.840 90 V HN 0.747 nan 8.190 nan 0.000 0.437 91 G N -0.856 107.995 108.800 0.086 0.000 2.349 91 G HA2 0.539 4.499 3.960 -0.000 0.000 0.294 91 G HA3 0.539 4.499 3.960 -0.000 0.000 0.294 91 G C -2.031 173.002 174.900 0.222 0.000 1.380 91 G CA 0.105 45.304 45.100 0.165 0.000 0.811 91 G HN 1.019 nan 8.290 nan 0.000 0.519 92 V N -0.329 119.758 119.914 0.288 0.000 2.891 92 V HA 0.700 4.820 4.120 -0.000 0.000 0.304 92 V C -1.612 174.458 176.094 -0.040 0.000 1.171 92 V CA -0.820 61.557 62.300 0.129 0.000 0.943 92 V CB 1.758 33.605 31.823 0.040 0.000 1.037 92 V HN 1.205 nan 8.190 nan 0.000 0.427 93 L N 7.138 128.114 121.223 -0.413 0.000 2.261 93 L HA 0.577 4.917 4.340 -0.000 0.000 0.289 93 L C 0.078 176.695 176.870 -0.422 0.000 1.059 93 L CA 0.100 54.459 54.840 -0.803 0.000 0.816 93 L CB 0.739 42.077 42.059 -1.201 0.000 1.191 93 L HN 0.567 nan 8.230 nan 0.000 0.431 94 K N 7.031 127.250 120.400 -0.300 0.000 2.298 94 K HA 0.570 4.890 4.320 -0.000 0.000 0.280 94 K C -0.516 175.972 176.600 -0.187 0.000 1.032 94 K CA -0.030 56.147 56.287 -0.184 0.000 0.958 94 K CB 1.160 33.598 32.500 -0.104 0.000 0.978 94 K HN 0.848 nan 8.250 nan 0.000 0.472 95 M N -1.272 118.236 119.600 -0.153 0.000 2.643 95 M HA 0.359 4.838 4.480 -0.000 0.000 0.276 95 M C -0.956 175.294 176.300 -0.084 0.000 1.200 95 M CA -0.811 54.420 55.300 -0.115 0.000 0.863 95 M CB 1.997 34.504 32.600 -0.156 0.000 1.711 95 M HN 0.149 nan 8.290 nan 0.000 0.492 96 T N 0.980 115.510 114.554 -0.041 0.000 2.885 96 T HA 0.770 5.120 4.350 -0.000 0.000 0.285 96 T C -1.285 173.286 174.700 -0.214 0.000 1.019 96 T CA -0.417 61.642 62.100 -0.068 0.000 1.010 96 T CB 1.532 70.429 68.868 0.048 0.000 1.022 96 T HN 0.874 nan 8.240 nan 0.000 0.466 97 D N -0.216 119.931 120.400 -0.423 0.000 2.781 97 D HA 0.223 4.863 4.640 -0.000 0.000 0.295 97 D C 1.177 176.755 176.300 -1.203 0.000 1.143 97 D CA -0.719 52.783 54.000 -0.829 0.000 1.076 97 D CB 0.272 40.808 40.800 -0.440 0.000 1.444 97 D HN 0.428 nan 8.370 nan 0.000 0.567 98 E N 0.000 119.379 120.200 -1.369 0.000 2.209 98 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 98 E C 1.313 177.691 176.600 -0.369 0.000 0.993 98 E CA 1.556 57.388 56.400 -0.947 0.000 0.819 98 E CB -0.510 28.821 29.700 -0.614 0.000 0.745 98 E HN 0.462 nan 8.360 nan 0.000 0.477 99 A N 0.792 123.428 122.820 -0.307 0.000 2.238 99 A HA 0.485 4.805 4.320 -0.000 0.000 0.210 99 A C 1.121 178.634 177.584 -0.118 0.000 1.179 99 A CA 0.813 52.757 52.037 -0.155 0.000 0.827 99 A CB 0.060 18.989 19.000 -0.119 0.000 0.856 99 A HN 0.593 nan 8.150 nan 0.000 0.488 100 G N -0.407 108.300 108.800 -0.154 0.000 2.325 100 G HA2 0.274 4.234 3.960 -0.000 0.000 0.285 100 G HA3 0.274 4.234 3.960 -0.000 0.000 0.285 100 G C -0.762 174.079 174.900 -0.098 0.000 1.303 100 G CA -0.245 44.802 45.100 -0.088 0.000 0.970 100 G HN 0.684 nan 8.290 nan 0.000 0.490 101 E N -0.208 119.961 120.200 -0.052 0.000 2.373 101 E HA 0.524 4.874 4.350 -0.000 0.000 0.267 101 E C -0.560 176.002 176.600 -0.062 0.000 1.032 101 E CA 0.262 56.631 56.400 -0.052 0.000 0.889 101 E CB 1.460 31.145 29.700 -0.025 0.000 0.984 101 E HN 0.505 nan 8.360 nan 0.000 0.425 102 D N 2.774 123.128 120.400 -0.077 0.000 3.118 102 D HA 0.263 4.903 4.640 -0.000 0.000 0.286 102 D C -1.032 175.202 176.300 -0.110 0.000 1.255 102 D CA -0.126 53.826 54.000 -0.080 0.000 0.748 102 D CB 0.204 40.952 40.800 -0.087 0.000 1.332 102 D HN 0.669 nan 8.370 nan 0.000 0.575 103 A N 1.827 124.586 122.820 -0.101 0.000 2.555 103 A HA 0.267 4.587 4.320 -0.000 0.000 0.233 103 A C 0.274 177.767 177.584 -0.152 0.000 1.060 103 A CA 0.331 52.291 52.037 -0.128 0.000 0.759 103 A CB 0.374 19.326 19.000 -0.080 0.000 0.995 103 A HN 0.183 nan 8.150 nan 0.000 0.506 104 K N 3.029 123.297 120.400 -0.220 0.000 2.464 104 K HA 0.372 4.692 4.320 -0.000 0.000 0.252 104 K C -0.783 175.764 176.600 -0.089 0.000 1.000 104 K CA -0.054 56.111 56.287 -0.203 0.000 0.951 104 K CB 1.024 33.263 32.500 -0.435 0.000 1.183 104 K HN 0.635 nan 8.250 nan 0.000 0.445 105 L N 1.807 123.016 121.223 -0.022 0.000 2.452 105 L HA 0.286 4.626 4.340 -0.000 0.000 0.267 105 L C 0.220 177.142 176.870 0.086 0.000 1.188 105 L CA -0.725 54.133 54.840 0.029 0.000 0.821 105 L CB 0.622 42.687 42.059 0.009 0.000 1.102 105 L HN 0.094 nan 8.230 nan 0.000 0.470 106 V N 1.751 121.744 119.914 0.132 0.000 2.448 106 V HA 0.748 4.868 4.120 -0.000 0.000 0.295 106 V C -0.040 176.083 176.094 0.048 0.000 1.025 106 V CA -0.490 61.886 62.300 0.127 0.000 0.859 106 V CB 1.433 33.378 31.823 0.204 0.000 0.988 106 V HN 0.862 nan 8.190 nan 0.000 0.431 107 A N 4.365 127.186 122.820 0.001 0.000 2.393 107 A HA 0.907 5.227 4.320 -0.000 0.000 0.306 107 A C -0.639 176.884 177.584 -0.102 0.000 1.050 107 A CA -0.603 51.410 52.037 -0.040 0.000 0.724 107 A CB 1.977 20.954 19.000 -0.039 0.000 1.248 107 A HN 1.320 nan 8.150 nan 0.000 0.424 108 V N -0.423 119.411 119.914 -0.133 0.000 2.713 108 V HA 0.735 4.855 4.120 -0.000 0.000 0.307 108 V C -2.862 173.109 176.094 -0.206 0.000 1.052 108 V CA -2.808 59.325 62.300 -0.278 0.000 0.967 108 V CB 1.125 32.796 31.823 -0.253 0.000 1.019 108 V HN 0.626 nan 8.190 nan 0.000 0.459 109 P HA 0.020 nan 4.420 nan 0.000 0.264 109 P C -0.195 177.132 177.300 0.045 0.000 1.183 109 P CA 0.464 63.520 63.100 -0.075 0.000 0.763 109 P CB 0.002 31.674 31.700 -0.048 0.000 0.807 110 H N 2.355 121.414 119.070 -0.018 0.000 2.871 110 H HA -0.022 4.534 4.556 -0.000 0.000 0.355 110 H C 1.532 176.879 175.328 0.031 0.000 1.092 110 H CA 0.894 56.938 56.048 -0.006 0.000 1.420 110 H CB 0.837 30.584 29.762 -0.025 0.000 1.400 110 H HN 0.326 nan 8.280 nan 0.000 0.604 111 S N 2.896 118.492 115.700 -0.173 0.000 2.402 111 S HA -0.230 4.240 4.470 -0.000 0.000 0.233 111 S C 2.028 176.687 174.600 0.098 0.000 1.030 111 S CA 1.935 60.116 58.200 -0.033 0.000 1.003 111 S CB -0.121 63.001 63.200 -0.131 0.000 0.813 111 S HN 0.722 nan 8.310 nan 0.000 0.477 112 K N -0.065 120.478 120.400 0.239 0.000 2.211 112 K HA 0.033 4.353 4.320 -0.000 0.000 0.203 112 K C 1.624 178.310 176.600 0.143 0.000 1.050 112 K CA 1.131 57.539 56.287 0.202 0.000 0.945 112 K CB -0.210 32.419 32.500 0.216 0.000 0.732 112 K HN 0.308 nan 8.250 nan 0.000 0.451 113 L N -0.338 120.982 121.223 0.161 0.000 2.270 113 L HA 0.226 4.566 4.340 -0.000 0.000 0.210 113 L C 0.356 177.297 176.870 0.119 0.000 1.104 113 L CA 0.626 55.539 54.840 0.121 0.000 0.804 113 L CB 0.309 42.441 42.059 0.122 0.000 0.937 113 L HN 0.155 nan 8.230 nan 0.000 0.450 114 S N -2.278 113.499 115.700 0.129 0.000 2.608 114 S HA 0.263 4.733 4.470 -0.000 0.000 0.285 114 S C 0.015 174.682 174.600 0.111 0.000 1.108 114 S CA -0.674 57.601 58.200 0.126 0.000 0.858 114 S CB 0.829 64.138 63.200 0.182 0.000 1.077 114 S HN 0.082 nan 8.310 nan 0.000 0.450 115 K N 1.454 121.898 120.400 0.074 0.000 2.444 115 K HA 0.162 4.481 4.320 -0.000 0.000 0.193 115 K C 1.604 178.230 176.600 0.043 0.000 1.024 115 K CA 0.171 56.490 56.287 0.053 0.000 1.077 115 K CB 0.160 32.678 32.500 0.030 0.000 0.833 115 K HN 0.641 nan 8.250 nan 0.000 0.517 116 E N 0.285 120.491 120.200 0.011 0.000 2.110 116 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 116 E C 0.512 176.970 176.600 -0.236 0.000 0.988 116 E CA 1.284 57.582 56.400 -0.170 0.000 0.804 116 E CB 0.100 29.603 29.700 -0.328 0.000 0.745 116 E HN 0.438 nan 8.360 nan 0.000 0.458 117 Y N 0.132 120.461 120.300 0.048 0.000 2.485 117 Y HA 0.133 4.682 4.550 -0.000 0.000 0.260 117 Y C 1.108 176.936 175.900 -0.121 0.000 1.173 117 Y CA -0.256 57.805 58.100 -0.065 0.000 1.252 117 Y CB 0.520 38.935 38.460 -0.075 0.000 1.123 117 Y HN 0.017 nan 8.280 nan 0.000 0.524 118 D N -0.325 120.122 120.400 0.079 0.000 2.178 118 D HA -0.179 4.461 4.640 -0.000 0.000 0.201 118 D C 2.045 178.351 176.300 0.011 0.000 0.980 118 D CA 1.393 55.410 54.000 0.029 0.000 0.842 118 D CB -0.289 40.532 40.800 0.035 0.000 0.948 118 D HN 0.583 nan 8.370 nan 0.000 0.472 119 H N -0.146 118.917 119.070 -0.010 0.000 2.559 119 H HA 0.036 4.591 4.556 -0.000 0.000 0.273 119 H C 0.583 175.909 175.328 -0.003 0.000 1.000 119 H CA 0.176 56.214 56.048 -0.016 0.000 1.195 119 H CB -0.349 29.394 29.762 -0.032 0.000 1.368 119 H HN 0.131 nan 8.280 nan 0.000 0.592 120 I N 2.592 122.858 120.570 -0.507 0.000 2.281 120 I HA 0.062 4.232 4.170 -0.000 0.000 0.293 120 I C 0.790 176.825 176.117 -0.137 0.000 1.085 120 I CA -0.076 61.030 61.300 -0.324 0.000 1.257 120 I CB 1.022 38.841 38.000 -0.302 0.000 1.430 120 I HN 0.071 nan 8.210 nan 0.000 0.489 121 K N 2.684 123.034 120.400 -0.084 0.000 2.308 121 K HA 0.146 4.466 4.320 -0.000 0.000 0.197 121 K C 0.160 176.735 176.600 -0.042 0.000 1.049 121 K CA 0.403 56.659 56.287 -0.052 0.000 0.991 121 K CB 0.437 32.919 32.500 -0.031 0.000 0.836 121 K HN 0.527 nan 8.250 nan 0.000 0.500 122 D N -1.425 118.950 120.400 -0.043 0.000 2.643 122 D HA 0.020 4.660 4.640 -0.000 0.000 0.283 122 D C 0.230 176.503 176.300 -0.045 0.000 1.242 122 D CA -0.421 53.562 54.000 -0.029 0.000 0.863 122 D CB 1.853 42.644 40.800 -0.016 0.000 1.382 122 D HN -0.255 nan 8.370 nan 0.000 0.444 123 V N 1.969 121.863 119.914 -0.033 0.000 2.490 123 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 123 V C 1.735 177.752 176.094 -0.128 0.000 1.061 123 V CA 2.777 65.032 62.300 -0.076 0.000 1.064 123 V CB -0.700 31.114 31.823 -0.015 0.000 0.670 123 V HN 0.621 nan 8.190 nan 0.000 0.461 124 N N -0.443 118.210 118.700 -0.078 0.000 2.520 124 N HA -0.144 4.596 4.740 -0.000 0.000 0.185 124 N C 1.133 176.603 175.510 -0.067 0.000 1.068 124 N CA 1.687 54.692 53.050 -0.075 0.000 0.911 124 N CB -0.509 37.955 38.487 -0.038 0.000 0.961 124 N HN 0.497 nan 8.380 nan 0.000 0.446 125 D N -0.087 120.275 120.400 -0.064 0.000 2.348 125 D HA 0.087 4.727 4.640 -0.000 0.000 0.211 125 D C 0.333 176.599 176.300 -0.057 0.000 0.998 125 D CA 0.019 53.994 54.000 -0.042 0.000 0.873 125 D CB 0.301 41.072 40.800 -0.049 0.000 0.925 125 D HN 0.316 nan 8.370 nan 0.000 0.524 126 L N 1.975 123.135 121.223 -0.104 0.000 2.456 126 L HA 0.132 4.472 4.340 -0.000 0.000 0.272 126 L C -2.022 174.792 176.870 -0.093 0.000 1.189 126 L CA -1.501 53.273 54.840 -0.110 0.000 0.846 126 L CB -0.021 41.914 42.059 -0.206 0.000 1.111 126 L HN -0.287 nan 8.230 nan 0.000 0.475 127 P HA -0.040 nan 4.420 nan 0.000 0.265 127 P C 0.299 177.554 177.300 -0.075 0.000 1.193 127 P CA 0.062 63.141 63.100 -0.034 0.000 0.765 127 P CB 0.596 32.297 31.700 0.003 0.000 0.823 128 E N 2.397 122.559 120.200 -0.064 0.000 2.118 128 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 128 E C 1.525 178.105 176.600 -0.034 0.000 0.992 128 E CA 0.943 57.302 56.400 -0.068 0.000 0.804 128 E CB -0.291 29.386 29.700 -0.038 0.000 0.741 128 E HN 0.274 nan 8.360 nan 0.000 0.458 129 L N 0.516 121.733 121.223 -0.011 0.000 2.046 129 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 129 L C 2.168 179.056 176.870 0.029 0.000 1.077 129 L CA 1.408 56.255 54.840 0.012 0.000 0.747 129 L CB -0.670 41.397 42.059 0.014 0.000 0.896 129 L HN 0.290 nan 8.230 nan 0.000 0.432 130 L N -0.327 120.908 121.223 0.020 0.000 2.017 130 L HA -0.212 4.127 4.340 -0.000 0.000 0.208 130 L C 2.480 179.394 176.870 0.073 0.000 1.073 130 L CA 1.863 56.731 54.840 0.047 0.000 0.745 130 L CB -0.697 41.385 42.059 0.038 0.000 0.894 130 L HN 0.241 nan 8.230 nan 0.000 0.432 131 K N -0.654 119.726 120.400 -0.033 0.000 2.057 131 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 131 K C 2.056 178.832 176.600 0.293 0.000 1.049 131 K CA 1.334 57.604 56.287 -0.029 0.000 0.931 131 K CB -0.385 31.744 32.500 -0.619 0.000 0.714 131 K HN 0.491 nan 8.250 nan 0.000 0.440 132 A N 1.235 124.155 122.820 0.166 0.000 1.930 132 A HA -0.224 4.095 4.320 -0.000 0.000 0.217 132 A C 2.104 179.821 177.584 0.221 0.000 1.175 132 A CA 1.358 53.519 52.037 0.207 0.000 0.627 132 A CB -0.428 18.640 19.000 0.114 0.000 0.815 132 A HN 0.356 nan 8.150 nan 0.000 0.443 133 Q N -0.398 119.501 119.800 0.164 0.000 2.079 133 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 133 Q C 1.918 178.035 176.000 0.195 0.000 0.974 133 Q CA 1.500 57.382 55.803 0.133 0.000 0.840 133 Q CB -0.220 28.557 28.738 0.065 0.000 0.898 133 Q HN 0.712 nan 8.270 nan 0.000 0.430 134 I N 0.568 121.297 120.570 0.265 0.000 2.179 134 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 134 I C 2.456 178.813 176.117 0.399 0.000 1.088 134 I CA 1.069 62.572 61.300 0.339 0.000 1.357 134 I CB -0.422 37.889 38.000 0.518 0.000 1.051 134 I HN 0.263 nan 8.210 nan 0.000 0.409 135 A N -0.126 122.943 122.820 0.415 0.000 1.902 135 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 135 A C 2.356 180.085 177.584 0.241 0.000 1.181 135 A CA 1.818 54.029 52.037 0.290 0.000 0.623 135 A CB -1.096 18.080 19.000 0.293 0.000 0.818 135 A HN 0.537 nan 8.150 nan 0.000 0.443 136 H N -1.689 117.485 119.070 0.175 0.000 2.387 136 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 136 H C 1.941 177.338 175.328 0.115 0.000 1.090 136 H CA 1.982 58.133 56.048 0.171 0.000 1.332 136 H CB -0.340 29.516 29.762 0.157 0.000 1.386 136 H HN 0.502 nan 8.280 nan 0.000 0.516 137 F N 0.784 120.692 119.950 -0.069 0.000 2.069 137 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 137 F C 2.013 177.499 175.800 -0.524 0.000 1.113 137 F CA 1.723 59.491 58.000 -0.388 0.000 1.214 137 F CB -0.840 37.761 39.000 -0.664 0.000 0.978 137 F HN 0.022 nan 8.300 nan 0.000 0.474 138 F N 1.002 120.848 119.950 -0.174 0.000 2.293 138 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 138 F C 2.337 178.053 175.800 -0.141 0.000 1.086 138 F CA 1.498 59.336 58.000 -0.269 0.000 1.375 138 F CB -0.856 38.059 39.000 -0.141 0.000 1.045 138 F HN 0.078 nan 8.300 nan 0.000 0.516 139 E N -1.247 118.882 120.200 -0.118 0.000 2.150 139 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 139 E C 1.479 177.715 176.600 -0.608 0.000 0.985 139 E CA 1.188 57.367 56.400 -0.369 0.000 0.814 139 E CB -0.073 29.321 29.700 -0.509 0.000 0.752 139 E HN 0.491 nan 8.360 nan 0.000 0.466 140 H N -1.966 116.958 119.070 -0.243 0.000 3.058 140 H HA 0.009 4.565 4.556 -0.000 0.000 0.258 140 H C 1.445 176.614 175.328 -0.265 0.000 1.015 140 H CA 0.330 56.214 56.048 -0.274 0.000 1.210 140 H CB 0.301 29.814 29.762 -0.415 0.000 1.481 140 H HN 0.290 nan 8.280 nan 0.000 0.492 141 Y N 1.819 121.771 120.300 -0.580 0.000 2.421 141 Y HA 0.048 4.598 4.550 -0.000 0.000 0.292 141 Y C 1.282 176.971 175.900 -0.352 0.000 1.136 141 Y CA 0.448 58.144 58.100 -0.673 0.000 1.255 141 Y CB -0.350 37.272 38.460 -1.397 0.000 0.991 141 Y HN -0.144 nan 8.280 nan 0.000 0.552 142 K N 0.245 120.262 120.400 -0.639 0.000 2.387 142 K HA 0.024 4.344 4.320 -0.000 0.000 0.198 142 K C 0.653 177.117 176.600 -0.226 0.000 1.022 142 K CA 0.254 56.223 56.287 -0.529 0.000 1.128 142 K CB 0.161 32.307 32.500 -0.589 0.000 0.853 142 K HN 0.170 nan 8.250 nan 0.000 0.523 143 D N 1.016 121.328 120.400 -0.147 0.000 2.218 143 D HA -0.121 4.518 4.640 -0.000 0.000 0.204 143 D C 1.147 177.419 176.300 -0.046 0.000 0.976 143 D CA 1.120 55.087 54.000 -0.054 0.000 0.853 143 D CB 0.262 41.067 40.800 0.008 0.000 0.939 143 D HN 0.220 nan 8.370 nan 0.000 0.481 144 L N 0.061 121.245 121.223 -0.065 0.000 2.728 144 L HA 0.237 4.577 4.340 -0.000 0.000 0.238 144 L C 0.010 176.854 176.870 -0.045 0.000 1.143 144 L CA 0.018 54.832 54.840 -0.043 0.000 0.937 144 L CB 0.413 42.452 42.059 -0.032 0.000 1.225 144 L HN -0.249 nan 8.230 nan 0.000 0.507 145 E N 1.192 121.351 120.200 -0.068 0.000 2.102 145 E HA 0.225 4.575 4.350 -0.000 0.000 0.263 145 E C -0.546 176.035 176.600 -0.033 0.000 0.894 145 E CA -0.743 55.621 56.400 -0.060 0.000 0.746 145 E CB 1.186 30.826 29.700 -0.101 0.000 1.129 145 E HN -0.156 nan 8.360 nan 0.000 0.416 146 K N 0.997 121.391 120.400 -0.010 0.000 2.412 146 K HA 0.168 4.488 4.320 -0.000 0.000 0.281 146 K C 1.052 177.668 176.600 0.026 0.000 1.027 146 K CA 0.332 56.626 56.287 0.011 0.000 0.989 146 K CB 0.630 33.135 32.500 0.008 0.000 0.935 146 K HN 0.840 nan 8.250 nan 0.000 0.475 147 G N 2.141 110.983 108.800 0.071 0.000 2.176 147 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.253 147 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.253 147 G C -0.176 174.781 174.900 0.094 0.000 0.979 147 G CA 0.020 45.181 45.100 0.103 0.000 0.641 147 G HN 0.425 nan 8.290 nan 0.000 0.530 148 K N 0.441 120.867 120.400 0.042 0.000 2.244 148 K HA 0.640 4.960 4.320 -0.000 0.000 0.260 148 K C 0.033 176.631 176.600 -0.002 0.000 0.951 148 K CA -0.377 55.858 56.287 -0.088 0.000 0.826 148 K CB 2.013 34.410 32.500 -0.172 0.000 1.108 148 K HN 0.652 nan 8.250 nan 0.000 0.433 149 W N -0.180 121.062 121.300 -0.098 0.000 3.005 149 W HA 0.583 5.243 4.660 -0.000 0.000 0.343 149 W C -1.770 174.715 176.519 -0.056 0.000 1.243 149 W CA -0.946 56.346 57.345 -0.090 0.000 1.186 149 W CB 0.402 29.822 29.460 -0.067 0.000 1.453 149 W HN 0.075 nan 8.180 nan 0.000 0.575 150 V N 2.007 122.124 119.914 0.340 0.000 2.760 150 V HA 0.375 4.495 4.120 -0.000 0.000 0.309 150 V C -0.810 175.481 176.094 0.328 0.000 1.077 150 V CA -0.728 61.704 62.300 0.221 0.000 0.910 150 V CB 1.839 33.738 31.823 0.127 0.000 1.008 150 V HN 0.457 nan 8.190 nan 0.000 0.424 151 K N 3.584 124.142 120.400 0.263 0.000 2.449 151 K HA 0.577 4.897 4.320 -0.000 0.000 0.257 151 K C -1.138 175.497 176.600 0.057 0.000 0.989 151 K CA -0.354 56.035 56.287 0.170 0.000 0.916 151 K CB 1.317 33.941 32.500 0.206 0.000 1.136 151 K HN 0.427 nan 8.250 nan 0.000 0.439 152 V N 4.983 124.904 119.914 0.012 0.000 2.555 152 V HA 0.153 4.273 4.120 -0.000 0.000 0.286 152 V C 0.474 176.541 176.094 -0.044 0.000 1.044 152 V CA 0.067 62.343 62.300 -0.040 0.000 1.026 152 V CB 1.166 32.962 31.823 -0.044 0.000 0.981 152 V HN 0.836 nan 8.190 nan 0.000 0.480 153 E N 3.016 123.171 120.200 -0.075 0.000 2.603 153 E HA 0.489 4.839 4.350 -0.000 0.000 0.211 153 E C 0.655 177.221 176.600 -0.057 0.000 0.995 153 E CA 0.358 56.730 56.400 -0.048 0.000 0.990 153 E CB 1.036 30.715 29.700 -0.034 0.000 1.036 153 E HN 1.002 nan 8.360 nan 0.000 0.475 154 G N 0.932 109.664 108.800 -0.112 0.000 2.612 154 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.686 154 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.686 154 G C -1.362 173.453 174.900 -0.141 0.000 1.274 154 G CA -1.085 43.963 45.100 -0.088 0.000 0.849 154 G HN 0.119 nan 8.290 nan 0.000 0.595 155 W N 0.850 122.166 121.300 0.027 0.000 2.316 155 W HA 0.626 5.286 4.660 -0.000 0.000 0.321 155 W C 0.836 177.365 176.519 0.017 0.000 1.203 155 W CA -0.149 57.210 57.345 0.024 0.000 1.214 155 W CB 1.100 30.578 29.460 0.030 0.000 1.169 155 W HN 0.674 nan 8.180 nan 0.000 0.561 156 E N 1.430 121.797 120.200 0.279 0.000 2.392 156 E HA 0.207 4.557 4.350 -0.000 0.000 0.269 156 E C -0.305 176.396 176.600 0.168 0.000 0.924 156 E CA -1.164 55.335 56.400 0.165 0.000 0.784 156 E CB 1.484 31.236 29.700 0.087 0.000 1.292 156 E HN 0.410 nan 8.360 nan 0.000 0.447 157 N N -0.111 118.650 118.700 0.103 0.000 2.418 157 N HA 0.199 4.939 4.740 -0.000 0.000 0.283 157 N C 0.585 176.131 175.510 0.060 0.000 1.267 157 N CA 0.060 53.156 53.050 0.076 0.000 0.975 157 N CB 0.121 38.637 38.487 0.048 0.000 1.167 157 N HN 0.472 nan 8.380 nan 0.000 0.581 158 A N -0.630 122.212 122.820 0.037 0.000 1.933 158 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 158 A C 1.855 179.450 177.584 0.018 0.000 1.175 158 A CA 1.146 53.197 52.037 0.024 0.000 0.628 158 A CB -0.696 18.307 19.000 0.005 0.000 0.814 158 A HN 0.726 nan 8.150 nan 0.000 0.444 159 E N -0.120 120.091 120.200 0.017 0.000 2.106 159 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 159 E C 2.352 178.962 176.600 0.017 0.000 0.984 159 E CA 1.105 57.512 56.400 0.013 0.000 0.806 159 E CB -0.423 29.284 29.700 0.012 0.000 0.750 159 E HN 0.584 nan 8.360 nan 0.000 0.458 160 A N 1.525 124.361 122.820 0.026 0.000 1.933 160 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 160 A C 2.424 180.022 177.584 0.025 0.000 1.175 160 A CA 1.904 53.957 52.037 0.027 0.000 0.628 160 A CB -0.502 18.520 19.000 0.036 0.000 0.814 160 A HN 0.268 nan 8.150 nan 0.000 0.444 161 A N -0.096 122.743 122.820 0.031 0.000 1.877 161 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 161 A C 2.114 179.706 177.584 0.013 0.000 1.186 161 A CA 1.883 53.936 52.037 0.026 0.000 0.620 161 A CB -0.452 18.570 19.000 0.038 0.000 0.822 161 A HN 0.542 nan 8.150 nan 0.000 0.443 162 K N -0.349 120.055 120.400 0.008 0.000 2.097 162 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 162 K C 2.277 178.879 176.600 0.003 0.000 1.049 162 K CA 1.078 57.363 56.287 -0.003 0.000 0.933 162 K CB -0.313 32.182 32.500 -0.009 0.000 0.717 162 K HN 0.449 nan 8.250 nan 0.000 0.442 163 A N 1.367 124.193 122.820 0.009 0.000 1.902 163 A HA -0.228 4.091 4.320 -0.000 0.000 0.217 163 A C 2.070 179.666 177.584 0.020 0.000 1.181 163 A CA 1.818 53.863 52.037 0.014 0.000 0.623 163 A CB -0.419 18.590 19.000 0.014 0.000 0.818 163 A HN 0.334 nan 8.150 nan 0.000 0.443 164 E N 0.261 120.471 120.200 0.017 0.000 2.110 164 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 164 E C 1.683 178.302 176.600 0.032 0.000 0.988 164 E CA 1.500 57.912 56.400 0.019 0.000 0.804 164 E CB -0.371 29.335 29.700 0.010 0.000 0.745 164 E HN 0.652 nan 8.360 nan 0.000 0.458 165 I N -0.409 120.178 120.570 0.027 0.000 2.179 165 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 165 I C 2.211 178.370 176.117 0.070 0.000 1.088 165 I CA 0.833 62.155 61.300 0.037 0.000 1.357 165 I CB -0.223 37.778 38.000 0.001 0.000 1.051 165 I HN 0.071 nan 8.210 nan 0.000 0.409 166 V N 0.972 120.915 119.914 0.049 0.000 2.295 166 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 166 V C 2.688 178.856 176.094 0.123 0.000 1.049 166 V CA 2.010 64.358 62.300 0.079 0.000 1.024 166 V CB -0.966 30.881 31.823 0.040 0.000 0.648 166 V HN 0.494 nan 8.190 nan 0.000 0.447 167 A N -0.527 122.339 122.820 0.077 0.000 1.933 167 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 167 A C 2.453 180.082 177.584 0.075 0.000 1.175 167 A CA 2.169 54.245 52.037 0.066 0.000 0.628 167 A CB -0.569 18.455 19.000 0.039 0.000 0.814 167 A HN 0.515 nan 8.150 nan 0.000 0.444 168 S N -1.339 114.414 115.700 0.087 0.000 2.406 168 S HA -0.049 4.421 4.470 -0.000 0.000 0.228 168 S C 1.583 176.258 174.600 0.126 0.000 1.020 168 S CA 1.069 59.320 58.200 0.085 0.000 0.965 168 S CB -0.437 62.807 63.200 0.074 0.000 0.798 168 S HN 0.618 nan 8.310 nan 0.000 0.488 169 F N 2.826 122.790 119.950 0.024 0.000 2.146 169 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 169 F C 2.272 178.085 175.800 0.021 0.000 1.096 169 F CA 1.263 59.282 58.000 0.032 0.000 1.275 169 F CB -0.140 38.877 39.000 0.028 0.000 1.008 169 F HN 0.059 nan 8.300 nan 0.000 0.480 170 E N 0.199 120.457 120.200 0.098 0.000 2.110 170 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 170 E C 2.315 178.881 176.600 -0.056 0.000 0.988 170 E CA 0.917 57.310 56.400 -0.011 0.000 0.804 170 E CB -0.421 29.311 29.700 0.053 0.000 0.745 170 E HN 0.426 nan 8.360 nan 0.000 0.458 171 R N 0.689 121.174 120.500 -0.024 0.000 2.070 171 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 171 R C 2.267 178.531 176.300 -0.059 0.000 1.138 171 R CA 1.583 57.665 56.100 -0.030 0.000 0.936 171 R CB -0.330 29.965 30.300 -0.009 0.000 0.839 171 R HN 0.128 nan 8.270 nan 0.000 0.429 172 A N 0.831 123.610 122.820 -0.069 0.000 2.076 172 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 172 A C 2.002 179.510 177.584 -0.127 0.000 1.160 172 A CA 1.401 53.391 52.037 -0.078 0.000 0.653 172 A CB -0.477 18.493 19.000 -0.050 0.000 0.801 172 A HN 0.319 nan 8.150 nan 0.000 0.455 173 K N -0.499 119.781 120.400 -0.200 0.000 2.217 173 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 173 K C 0.856 177.377 176.600 -0.131 0.000 1.051 173 K CA 1.292 57.443 56.287 -0.228 0.000 0.952 173 K CB -0.137 32.154 32.500 -0.349 0.000 0.736 173 K HN 0.601 nan 8.250 nan 0.000 0.453 174 N N 0.368 119.013 118.700 -0.093 0.000 2.467 174 N HA 0.056 4.795 4.740 -0.000 0.000 0.278 174 N C -1.080 174.401 175.510 -0.049 0.000 1.306 174 N CA -0.168 52.845 53.050 -0.062 0.000 0.905 174 N CB 0.424 38.883 38.487 -0.047 0.000 1.236 174 N HN -0.105 nan 8.380 nan 0.000 0.509 175 K N 0.000 120.367 120.400 -0.055 0.000 2.780 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 175 K CA 0.000 56.261 56.287 -0.042 0.000 0.838 175 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543