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 3fr9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGDNIVLYYF DARGKAELIR LIFAYLGIEY TDKRFGVNGD AFVEFKNFKK DATA SEQUENCE EKDTPFEQVP ILQIGDLILA QSQAIVRYLS KKYNICGESE LNEFYADMIF DATA SEQUENCE CGVQDIHYKF NNTNLFXXXE TTFLNEDLPK WSGYFEKLLK KNHXXXXNDK DATA SEQUENCE YYFVGNNLTY ADLAVFNLYD DIETKYPSSL KNFPLLKAHN EFISNLPNIK DATA SEQUENCE NYITNRK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.351 176.300 0.084 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.642 32.600 0.069 0.000 1.302 2 G N 1.373 110.215 108.800 0.069 0.000 2.260 2 G HA2 -0.008 3.972 3.960 0.034 0.000 0.250 2 G HA3 -0.008 3.972 3.960 0.034 0.000 0.250 2 G C -0.466 174.457 174.900 0.039 0.000 1.340 2 G CA 0.228 45.349 45.100 0.035 0.000 1.056 2 G HN 0.376 nan 8.290 nan 0.000 0.471 3 D N -0.470 119.946 120.400 0.026 0.000 2.333 3 D HA 0.161 4.821 4.640 0.034 0.000 0.208 3 D C 0.717 177.017 176.300 0.000 0.000 0.984 3 D CA 0.642 54.649 54.000 0.012 0.000 0.873 3 D CB 0.264 41.070 40.800 0.010 0.000 0.935 3 D HN 0.385 nan 8.370 nan 0.000 0.521 4 N N 0.053 118.758 118.700 0.008 0.000 2.483 4 N HA 0.264 5.024 4.740 0.034 0.000 0.267 4 N C -1.466 174.048 175.510 0.007 0.000 0.998 4 N CA -0.624 52.425 53.050 -0.001 0.000 0.918 4 N CB 0.980 39.471 38.487 0.007 0.000 1.215 4 N HN -0.088 nan 8.380 nan 0.000 0.500 5 I N 3.788 124.345 120.570 -0.022 0.000 2.339 5 I HA 0.367 4.558 4.170 0.034 0.000 0.290 5 I C -0.415 175.695 176.117 -0.011 0.000 0.994 5 I CA -0.914 60.375 61.300 -0.019 0.000 1.191 5 I CB 1.136 39.056 38.000 -0.134 0.000 1.343 5 I HN 0.170 nan 8.210 nan 0.000 0.458 6 V N 6.884 126.793 119.914 -0.009 0.000 2.409 6 V HA 0.373 4.513 4.120 0.034 0.000 0.291 6 V C -0.226 175.764 176.094 -0.173 0.000 1.020 6 V CA -0.774 61.427 62.300 -0.164 0.000 0.848 6 V CB 2.244 33.859 31.823 -0.346 0.000 0.990 6 V HN 0.493 nan 8.190 nan 0.000 0.430 7 L N 6.244 127.415 121.223 -0.086 0.000 2.264 7 L HA 0.569 4.929 4.340 0.034 0.000 0.289 7 L C -1.029 175.694 176.870 -0.245 0.000 1.044 7 L CA 0.070 54.909 54.840 -0.002 0.000 0.807 7 L CB 0.601 42.799 42.059 0.230 0.000 1.192 7 L HN 0.548 nan 8.230 nan 0.000 0.425 8 Y N 5.701 126.000 120.300 -0.002 0.000 2.331 8 Y HA 0.573 5.143 4.550 0.033 0.000 0.338 8 Y C -0.463 175.296 175.900 -0.235 0.000 0.992 8 Y CA -0.101 57.826 58.100 -0.288 0.000 1.121 8 Y CB 1.233 39.460 38.460 -0.388 0.000 1.184 8 Y HN 0.622 nan 8.280 nan 0.000 0.469 9 Y N 1.236 121.185 120.300 -0.585 0.000 2.779 9 Y HA 0.417 4.987 4.550 0.032 0.000 0.340 9 Y C -1.336 174.195 175.900 -0.615 0.000 1.252 9 Y CA -1.963 55.892 58.100 -0.407 0.000 1.072 9 Y CB 1.084 39.484 38.460 -0.100 0.000 1.343 9 Y HN 0.438 nan 8.280 nan 0.000 0.450 10 F N 1.314 120.844 119.950 -0.698 0.000 2.435 10 F HA 0.130 4.680 4.527 0.038 0.000 0.316 10 F C 0.790 176.511 175.800 -0.133 0.000 1.220 10 F CA 0.086 57.880 58.000 -0.345 0.000 1.241 10 F CB 0.268 38.989 39.000 -0.464 0.000 1.234 10 F HN 0.403 nan 8.300 nan 0.000 0.569 11 D N 1.239 121.740 120.400 0.168 0.000 2.600 11 D HA 0.426 5.086 4.640 0.034 0.000 0.226 11 D C -0.701 175.679 176.300 0.133 0.000 1.119 11 D CA 0.354 54.427 54.000 0.122 0.000 1.051 11 D CB -0.616 40.241 40.800 0.095 0.000 1.106 11 D HN 0.614 nan 8.370 nan 0.000 0.491 12 A N 2.256 125.204 122.820 0.213 0.000 2.599 12 A HA 0.513 4.853 4.320 0.034 0.000 0.290 12 A C 0.752 178.505 177.584 0.282 0.000 1.101 12 A CA -0.723 51.441 52.037 0.213 0.000 0.674 12 A CB 1.178 20.291 19.000 0.187 0.000 1.277 12 A HN 0.249 nan 8.150 nan 0.000 0.419 13 R N 0.225 120.835 120.500 0.183 0.000 2.054 13 R HA 0.280 4.640 4.340 0.034 0.000 0.223 13 R C 1.835 178.187 176.300 0.086 0.000 1.176 13 R CA 1.469 57.646 56.100 0.129 0.000 0.934 13 R CB -0.690 29.667 30.300 0.096 0.000 0.828 13 R HN 1.546 nan 8.270 nan 0.000 0.441 14 G N 1.729 110.588 108.800 0.098 0.000 2.684 14 G HA2 -0.383 3.597 3.960 0.034 0.000 0.332 14 G HA3 -0.383 3.597 3.960 0.034 0.000 0.332 14 G C 0.582 175.421 174.900 -0.101 0.000 1.306 14 G CA 0.912 46.051 45.100 0.066 0.000 1.002 14 G HN 0.291 nan 8.290 nan 0.000 0.545 15 K N 1.236 121.548 120.400 -0.148 0.000 2.486 15 K HA 0.284 4.624 4.320 0.034 0.000 0.194 15 K C 2.431 178.777 176.600 -0.424 0.000 1.033 15 K CA 1.266 57.420 56.287 -0.221 0.000 1.004 15 K CB -0.018 32.483 32.500 0.003 0.000 0.798 15 K HN 0.604 nan 8.250 nan 0.000 0.495 16 A N 0.366 122.734 122.820 -0.754 0.000 2.140 16 A HA 0.000 4.340 4.320 0.034 0.000 0.209 16 A C 1.941 179.379 177.584 -0.244 0.000 1.181 16 A CA 0.293 51.996 52.037 -0.557 0.000 0.824 16 A CB 0.082 18.619 19.000 -0.772 0.000 0.879 16 A HN 0.092 nan 8.150 nan 0.000 0.480 17 E N 0.156 120.267 120.200 -0.148 0.000 2.118 17 E HA -0.196 4.174 4.350 0.034 0.000 0.195 17 E C 1.699 178.306 176.600 0.011 0.000 0.992 17 E CA 1.282 57.687 56.400 0.008 0.000 0.804 17 E CB -0.331 29.410 29.700 0.069 0.000 0.741 17 E HN 0.437 nan 8.360 nan 0.000 0.458 18 L N 0.064 121.277 121.223 -0.017 0.000 2.141 18 L HA -0.000 4.360 4.340 0.034 0.000 0.209 18 L C 1.996 178.774 176.870 -0.153 0.000 1.094 18 L CA 1.401 56.234 54.840 -0.011 0.000 0.763 18 L CB -0.347 41.752 42.059 0.066 0.000 0.908 18 L HN 0.223 nan 8.230 nan 0.000 0.437 19 I N -0.850 119.573 120.570 -0.245 0.000 2.315 19 I HA -0.268 3.922 4.170 0.034 0.000 0.248 19 I C 2.520 178.248 176.117 -0.648 0.000 1.117 19 I CA 1.042 62.042 61.300 -0.500 0.000 1.404 19 I CB -0.341 37.384 38.000 -0.459 0.000 1.071 19 I HN 0.220 nan 8.210 nan 0.000 0.419 20 R N 0.540 120.842 120.500 -0.330 0.000 2.092 20 R HA -0.088 4.272 4.340 0.034 0.000 0.231 20 R C 2.338 178.412 176.300 -0.376 0.000 1.119 20 R CA 1.149 57.110 56.100 -0.231 0.000 0.970 20 R CB -0.413 29.918 30.300 0.052 0.000 0.864 20 R HN 0.336 nan 8.270 nan 0.000 0.440 21 L N 0.518 121.598 121.223 -0.238 0.000 2.046 21 L HA -0.172 4.188 4.340 0.034 0.000 0.208 21 L C 2.360 179.146 176.870 -0.140 0.000 1.077 21 L CA 1.238 55.984 54.840 -0.156 0.000 0.747 21 L CB -0.277 41.815 42.059 0.055 0.000 0.896 21 L HN 0.165 nan 8.230 nan 0.000 0.432 22 I N -1.370 119.076 120.570 -0.207 0.000 2.252 22 I HA -0.296 3.894 4.170 0.034 0.000 0.245 22 I C 2.268 178.300 176.117 -0.141 0.000 1.102 22 I CA 1.152 62.338 61.300 -0.190 0.000 1.385 22 I CB -0.225 37.584 38.000 -0.319 0.000 1.064 22 I HN 0.097 nan 8.210 nan 0.000 0.414 23 F N 1.028 120.801 119.950 -0.295 0.000 2.134 23 F HA -0.159 4.409 4.527 0.068 0.000 0.299 23 F C 2.614 178.280 175.800 -0.224 0.000 1.097 23 F CA 1.001 58.790 58.000 -0.351 0.000 1.264 23 F CB -1.328 37.277 39.000 -0.658 0.000 1.001 23 F HN 0.014 nan 8.300 nan 0.000 0.479 24 A N -0.946 121.842 122.820 -0.054 0.000 1.902 24 A HA -0.257 4.083 4.320 0.034 0.000 0.217 24 A C 2.157 179.731 177.584 -0.016 0.000 1.181 24 A CA 1.529 53.514 52.037 -0.088 0.000 0.623 24 A CB -1.542 17.264 19.000 -0.324 0.000 0.818 24 A HN 0.448 nan 8.150 nan 0.000 0.443 25 Y N 0.442 120.677 120.300 -0.109 0.000 2.181 25 Y HA -0.100 4.469 4.550 0.032 0.000 0.288 25 Y C 1.711 177.567 175.900 -0.073 0.000 1.146 25 Y CA 1.916 59.965 58.100 -0.085 0.000 1.164 25 Y CB -0.210 38.197 38.460 -0.088 0.000 0.982 25 Y HN 0.188 nan 8.280 nan 0.000 0.515 26 L N -0.279 120.863 121.223 -0.135 0.000 2.599 26 L HA 0.185 4.545 4.340 0.034 0.000 0.230 26 L C 1.618 178.368 176.870 -0.200 0.000 1.141 26 L CA 0.601 55.298 54.840 -0.238 0.000 0.877 26 L CB -0.661 41.232 42.059 -0.277 0.000 1.009 26 L HN 0.481 nan 8.230 nan 0.000 0.447 27 G N 1.337 110.054 108.800 -0.139 0.000 2.221 27 G HA2 -0.298 3.682 3.960 0.034 0.000 0.265 27 G HA3 -0.298 3.682 3.960 0.034 0.000 0.265 27 G C 0.167 175.018 174.900 -0.080 0.000 1.041 27 G CA -0.091 44.955 45.100 -0.090 0.000 0.807 27 G HN 0.334 nan 8.290 nan 0.000 0.502 28 I N 0.519 121.028 120.570 -0.101 0.000 2.396 28 I HA 0.234 4.424 4.170 0.034 0.000 0.289 28 I C 0.817 176.865 176.117 -0.114 0.000 1.056 28 I CA -0.278 60.925 61.300 -0.161 0.000 1.365 28 I CB 0.990 38.819 38.000 -0.285 0.000 1.407 28 I HN 0.188 nan 8.210 nan 0.000 0.509 29 E N 6.447 126.595 120.200 -0.087 0.000 2.289 29 E HA 0.301 4.671 4.350 0.034 0.000 0.278 29 E C -1.372 175.190 176.600 -0.062 0.000 1.032 29 E CA -0.178 56.192 56.400 -0.050 0.000 0.854 29 E CB 0.743 30.407 29.700 -0.061 0.000 1.046 29 E HN 0.436 nan 8.360 nan 0.000 0.409 30 Y N -0.604 119.524 120.300 -0.288 0.000 2.624 30 Y HA 0.399 4.956 4.550 0.012 0.000 0.334 30 Y C -1.119 174.664 175.900 -0.195 0.000 1.155 30 Y CA -1.360 56.549 58.100 -0.319 0.000 1.046 30 Y CB 0.704 38.809 38.460 -0.592 0.000 1.316 30 Y HN 0.168 nan 8.280 nan 0.000 0.457 31 T N 2.565 116.974 114.554 -0.242 0.000 2.729 31 T HA 0.166 4.536 4.350 0.034 0.000 0.296 31 T C -0.857 173.670 174.700 -0.288 0.000 0.928 31 T CA -0.049 61.874 62.100 -0.295 0.000 1.045 31 T CB 0.166 68.924 68.868 -0.182 0.000 0.902 31 T HN 0.605 nan 8.240 nan 0.000 0.500 32 D N 3.049 123.214 120.400 -0.391 0.000 2.522 32 D HA 0.178 4.838 4.640 0.034 0.000 0.218 32 D C 0.055 176.264 176.300 -0.152 0.000 1.149 32 D CA -0.581 53.314 54.000 -0.175 0.000 0.981 32 D CB 0.216 40.915 40.800 -0.169 0.000 1.041 32 D HN 0.147 nan 8.370 nan 0.000 0.518 33 K N 2.106 122.371 120.400 -0.225 0.000 2.339 33 K HA 0.317 4.657 4.320 0.034 0.000 0.286 33 K C -0.448 175.952 176.600 -0.333 0.000 1.050 33 K CA -0.147 55.978 56.287 -0.271 0.000 0.956 33 K CB 0.416 32.696 32.500 -0.367 0.000 0.990 33 K HN 0.232 nan 8.250 nan 0.000 0.475 34 R N 4.042 124.373 120.500 -0.283 0.000 2.513 34 R HA 0.335 4.695 4.340 0.034 0.000 0.301 34 R C -0.816 175.330 176.300 -0.255 0.000 0.968 34 R CA -0.641 55.278 56.100 -0.301 0.000 0.872 34 R CB 1.112 31.363 30.300 -0.082 0.000 1.177 34 R HN 0.468 nan 8.270 nan 0.000 0.444 35 F N 1.343 121.247 119.950 -0.077 0.000 2.456 35 F HA 0.339 4.888 4.527 0.036 0.000 0.358 35 F C 1.623 177.464 175.800 0.068 0.000 1.095 35 F CA 0.641 58.617 58.000 -0.040 0.000 1.216 35 F CB 1.314 40.200 39.000 -0.190 0.000 1.125 35 F HN 0.873 nan 8.300 nan 0.000 0.549 36 G N 1.137 110.094 108.800 0.261 0.000 2.231 36 G HA2 -0.261 3.719 3.960 0.034 0.000 0.206 36 G HA3 -0.261 3.719 3.960 0.034 0.000 0.206 36 G C 0.668 175.640 174.900 0.119 0.000 0.996 36 G CA 0.053 45.267 45.100 0.189 0.000 0.645 36 G HN 0.506 nan 8.290 nan 0.000 0.498 37 V N 1.234 121.207 119.914 0.099 0.000 2.307 37 V HA 0.007 4.147 4.120 0.034 0.000 0.245 37 V C 1.499 177.633 176.094 0.067 0.000 1.045 37 V CA 1.822 64.160 62.300 0.065 0.000 1.024 37 V CB -0.314 31.534 31.823 0.041 0.000 0.651 37 V HN 0.442 nan 8.190 nan 0.000 0.449 38 N N 0.777 119.528 118.700 0.084 0.000 3.303 38 N HA 0.276 5.036 4.740 0.034 0.000 0.304 38 N C 1.057 176.620 175.510 0.089 0.000 1.302 38 N CA 0.987 54.085 53.050 0.081 0.000 1.213 38 N CB 0.372 38.911 38.487 0.087 0.000 1.481 38 N HN 0.543 nan 8.380 nan 0.000 0.546 39 G N 1.391 110.239 108.800 0.078 0.000 2.687 39 G HA2 -0.313 3.667 3.960 0.034 0.000 0.303 39 G HA3 -0.313 3.667 3.960 0.034 0.000 0.303 39 G C -0.122 174.839 174.900 0.101 0.000 1.209 39 G CA 0.053 45.199 45.100 0.077 0.000 0.968 39 G HN 0.460 nan 8.290 nan 0.000 0.549 40 D N 2.429 122.896 120.400 0.112 0.000 2.336 40 D HA 0.624 5.284 4.640 0.034 0.000 0.249 40 D C 1.328 177.744 176.300 0.192 0.000 1.213 40 D CA 0.758 54.844 54.000 0.144 0.000 0.870 40 D CB 0.950 41.831 40.800 0.135 0.000 1.076 40 D HN 0.713 nan 8.370 nan 0.000 0.483 41 A N 4.044 127.007 122.820 0.239 0.000 1.968 41 A HA -0.125 4.215 4.320 0.034 0.000 0.217 41 A C 1.859 179.637 177.584 0.323 0.000 1.169 41 A CA 0.492 52.721 52.037 0.320 0.000 0.638 41 A CB -0.491 18.756 19.000 0.412 0.000 0.812 41 A HN 0.645 nan 8.150 nan 0.000 0.446 42 F N 0.228 120.283 119.950 0.175 0.000 2.146 42 F HA -0.126 4.423 4.527 0.036 0.000 0.298 42 F C 2.244 178.125 175.800 0.135 0.000 1.096 42 F CA 1.849 59.954 58.000 0.175 0.000 1.275 42 F CB 0.066 39.128 39.000 0.103 0.000 1.008 42 F HN 0.045 nan 8.300 nan 0.000 0.480 43 V N -0.150 119.919 119.914 0.258 0.000 2.379 43 V HA -0.255 3.885 4.120 0.034 0.000 0.245 43 V C 2.239 178.346 176.094 0.021 0.000 1.044 43 V CA 2.087 64.465 62.300 0.129 0.000 1.036 43 V CB -0.562 31.343 31.823 0.137 0.000 0.664 43 V HN 0.338 nan 8.190 nan 0.000 0.453 44 E N -0.447 119.775 120.200 0.037 0.000 2.153 44 E HA -0.254 4.116 4.350 0.034 0.000 0.194 44 E C 2.038 178.472 176.600 -0.277 0.000 0.988 44 E CA 1.435 57.828 56.400 -0.012 0.000 0.811 44 E CB -0.139 29.639 29.700 0.130 0.000 0.746 44 E HN 0.648 nan 8.360 nan 0.000 0.466 45 F N 1.118 120.680 119.950 -0.647 0.000 2.206 45 F HA -0.085 4.460 4.527 0.030 0.000 0.298 45 F C 2.313 177.871 175.800 -0.403 0.000 1.090 45 F CA 1.220 58.678 58.000 -0.904 0.000 1.323 45 F CB 0.090 38.636 39.000 -0.756 0.000 1.028 45 F HN -0.147 nan 8.300 nan 0.000 0.492 46 K N 0.385 120.556 120.400 -0.382 0.000 2.057 46 K HA -0.211 4.129 4.320 0.034 0.000 0.207 46 K C 1.694 178.128 176.600 -0.277 0.000 1.049 46 K CA 1.872 57.943 56.287 -0.360 0.000 0.931 46 K CB -0.168 32.208 32.500 -0.206 0.000 0.714 46 K HN 0.244 nan 8.250 nan 0.000 0.440 47 N N 0.343 118.935 118.700 -0.180 0.000 2.188 47 N HA -0.157 4.603 4.740 0.034 0.000 0.184 47 N C 1.549 176.978 175.510 -0.134 0.000 1.018 47 N CA 1.015 53.994 53.050 -0.119 0.000 0.858 47 N CB -0.437 38.027 38.487 -0.039 0.000 0.989 47 N HN 0.224 nan 8.380 nan 0.000 0.426 48 F N 2.224 121.990 119.950 -0.306 0.000 2.126 48 F HA -0.153 4.389 4.527 0.026 0.000 0.299 48 F C 1.985 177.582 175.800 -0.337 0.000 1.096 48 F CA 1.461 59.286 58.000 -0.292 0.000 1.255 48 F CB 0.069 38.877 39.000 -0.321 0.000 0.997 48 F HN -0.093 nan 8.300 nan 0.000 0.479 49 K N 0.044 120.111 120.400 -0.554 0.000 2.097 49 K HA -0.174 4.166 4.320 0.034 0.000 0.205 49 K C 1.986 178.325 176.600 -0.436 0.000 1.050 49 K CA 1.536 57.474 56.287 -0.581 0.000 0.938 49 K CB -0.145 32.034 32.500 -0.535 0.000 0.718 49 K HN 0.151 nan 8.250 nan 0.000 0.442 50 K N 0.864 121.064 120.400 -0.333 0.000 2.057 50 K HA -0.149 4.191 4.320 0.034 0.000 0.206 50 K C 2.478 178.929 176.600 -0.248 0.000 1.050 50 K CA 1.772 57.915 56.287 -0.240 0.000 0.935 50 K CB -0.169 32.228 32.500 -0.171 0.000 0.715 50 K HN 0.294 nan 8.250 nan 0.000 0.439 51 E N 1.279 121.306 120.200 -0.289 0.000 2.016 51 E HA -0.057 4.313 4.350 0.034 0.000 0.190 51 E C 0.495 176.895 176.600 -0.333 0.000 0.985 51 E CA 1.269 57.515 56.400 -0.257 0.000 0.802 51 E CB -0.312 nan 29.700 nan 0.000 0.762 51 E HN 0.092 nan 8.360 nan 0.000 0.448 52 K N 1.215 121.270 120.400 -0.575 0.000 2.172 52 K HA 0.305 4.645 4.320 0.034 0.000 0.276 52 K C -0.968 175.356 176.600 -0.460 0.000 1.013 52 K CA -0.296 55.642 56.287 -0.582 0.000 0.913 52 K CB 1.653 33.573 32.500 -0.968 0.000 1.055 52 K HN 0.232 nan 8.250 nan 0.000 0.461 53 D N 2.565 122.791 120.400 -0.291 0.000 2.508 53 D HA -0.006 4.654 4.640 0.034 0.000 0.224 53 D C -0.692 175.486 176.300 -0.204 0.000 1.171 53 D CA -0.155 53.713 54.000 -0.221 0.000 1.006 53 D CB -0.206 40.500 40.800 -0.157 0.000 1.073 53 D HN 0.516 nan 8.370 nan 0.000 0.513 54 T N 1.014 115.433 114.554 -0.225 0.000 2.889 54 T HA 0.368 4.738 4.350 0.034 0.000 0.291 54 T C -1.232 173.353 174.700 -0.190 0.000 0.995 54 T CA -1.258 60.754 62.100 -0.148 0.000 1.092 54 T CB 1.707 70.540 68.868 -0.059 0.000 0.954 54 T HN 0.110 nan 8.240 nan 0.000 0.506 55 P HA 0.149 nan 4.420 nan 0.000 0.227 55 P C 0.331 177.213 177.300 -0.697 0.000 1.161 55 P CA 0.704 63.443 63.100 -0.603 0.000 0.788 55 P CB 0.029 31.167 31.700 -0.936 0.000 0.822 56 F N -0.840 119.135 119.950 0.043 0.000 2.825 56 F HA 0.273 4.820 4.527 0.034 0.000 0.322 56 F C 0.370 176.218 175.800 0.081 0.000 1.127 56 F CA -0.523 57.511 58.000 0.058 0.000 1.164 56 F CB 0.046 39.090 39.000 0.074 0.000 1.101 56 F HN -0.255 nan 8.300 nan 0.000 0.529 57 E N 1.086 121.390 120.200 0.173 0.000 2.476 57 E HA -0.249 4.121 4.350 0.034 0.000 0.251 57 E C -0.242 176.560 176.600 0.337 0.000 1.130 57 E CA 0.471 56.957 56.400 0.143 0.000 0.736 57 E CB -1.321 28.414 29.700 0.059 0.000 1.298 57 E HN 0.605 nan 8.360 nan 0.000 0.400 58 Q N -0.561 119.485 119.800 0.410 0.000 2.458 58 Q HA 0.682 5.043 4.340 0.034 0.000 0.282 58 Q C -0.270 176.043 176.000 0.521 0.000 1.106 58 Q CA -0.838 55.256 55.803 0.486 0.000 0.814 58 Q CB 2.667 31.628 28.738 0.373 0.000 1.425 58 Q HN 0.119 nan 8.270 nan 0.000 0.437 59 V N -2.158 118.052 119.914 0.493 0.000 2.919 59 V HA 0.699 4.839 4.120 0.034 0.000 0.316 59 V C -2.552 173.856 176.094 0.524 0.000 1.077 59 V CA -2.551 60.037 62.300 0.480 0.000 0.977 59 V CB 1.267 33.320 31.823 0.383 0.000 1.039 59 V HN 0.654 nan 8.190 nan 0.000 0.441 60 P HA 0.364 nan 4.420 nan 0.000 0.271 60 P C -1.076 176.411 177.300 0.313 0.000 1.218 60 P CA 0.000 63.300 63.100 0.333 0.000 0.780 60 P CB 0.864 32.601 31.700 0.061 0.000 0.901 61 I N 2.938 123.720 120.570 0.354 0.000 2.436 61 I HA 0.255 4.446 4.170 0.034 0.000 0.289 61 I C -0.070 176.280 176.117 0.390 0.000 1.010 61 I CA -0.928 60.613 61.300 0.402 0.000 1.098 61 I CB 1.553 39.909 38.000 0.592 0.000 1.266 61 I HN 0.251 nan 8.210 nan 0.000 0.434 62 L N 6.873 128.263 121.223 0.279 0.000 2.272 62 L HA 0.397 4.757 4.340 0.034 0.000 0.289 62 L C -0.125 176.896 176.870 0.252 0.000 1.032 62 L CA 0.048 55.037 54.840 0.247 0.000 0.810 62 L CB 1.142 43.318 42.059 0.194 0.000 1.205 62 L HN 0.606 nan 8.230 nan 0.000 0.422 63 Q N 5.242 125.210 119.800 0.279 0.000 2.348 63 Q HA 0.505 4.866 4.340 0.034 0.000 0.265 63 Q C -1.305 174.792 176.000 0.162 0.000 0.998 63 Q CA -0.406 55.546 55.803 0.249 0.000 0.831 63 Q CB 1.111 30.087 28.738 0.397 0.000 1.251 63 Q HN 0.687 nan 8.270 nan 0.000 0.456 64 I N 4.924 125.571 120.570 0.127 0.000 2.388 64 I HA 0.346 4.536 4.170 0.034 0.000 0.281 64 I C 0.927 177.093 176.117 0.082 0.000 1.046 64 I CA -0.168 61.194 61.300 0.104 0.000 1.187 64 I CB 0.791 38.865 38.000 0.123 0.000 1.351 64 I HN 1.022 nan 8.210 nan 0.000 0.472 65 G N 5.537 114.381 108.800 0.073 0.000 2.601 65 G HA2 -0.313 3.667 3.960 0.034 0.000 0.306 65 G HA3 -0.313 3.667 3.960 0.034 0.000 0.306 65 G C 0.528 175.468 174.900 0.065 0.000 1.172 65 G CA 0.536 45.671 45.100 0.060 0.000 0.966 65 G HN 0.531 nan 8.290 nan 0.000 0.542 66 D N 0.543 120.972 120.400 0.048 0.000 2.379 66 D HA 0.264 4.924 4.640 0.034 0.000 0.208 66 D C 0.946 177.265 176.300 0.032 0.000 1.065 66 D CA -0.102 53.920 54.000 0.037 0.000 0.848 66 D CB 0.302 41.113 40.800 0.018 0.000 0.949 66 D HN 0.255 nan 8.370 nan 0.000 0.509 67 L N 2.076 123.323 121.223 0.039 0.000 2.418 67 L HA 0.114 4.474 4.340 0.034 0.000 0.274 67 L C -0.398 176.497 176.870 0.042 0.000 1.135 67 L CA 0.089 54.944 54.840 0.025 0.000 0.870 67 L CB 0.353 42.426 42.059 0.023 0.000 1.154 67 L HN -0.157 nan 8.230 nan 0.000 0.462 68 I N 7.025 127.605 120.570 0.017 0.000 2.321 68 I HA 0.270 4.460 4.170 0.034 0.000 0.291 68 I C -0.289 175.836 176.117 0.014 0.000 0.998 68 I CA -0.312 61.010 61.300 0.036 0.000 1.227 68 I CB 1.003 39.001 38.000 -0.003 0.000 1.368 68 I HN 0.475 nan 8.210 nan 0.000 0.466 69 L N 5.883 127.138 121.223 0.053 0.000 2.333 69 L HA 0.771 5.131 4.340 0.034 0.000 0.280 69 L C 0.116 177.042 176.870 0.092 0.000 1.004 69 L CA -0.526 54.327 54.840 0.021 0.000 0.820 69 L CB 1.848 43.891 42.059 -0.028 0.000 1.247 69 L HN 0.648 nan 8.230 nan 0.000 0.416 70 A N 2.766 125.642 122.820 0.093 0.000 2.387 70 A HA 0.798 5.138 4.320 0.034 0.000 0.303 70 A C -1.141 176.555 177.584 0.187 0.000 1.145 70 A CA -0.424 51.717 52.037 0.173 0.000 0.801 70 A CB 1.603 20.722 19.000 0.199 0.000 1.342 70 A HN 0.665 nan 8.150 nan 0.000 0.440 71 Q N -0.057 119.877 119.800 0.222 0.000 2.798 71 Q HA -0.115 4.245 4.340 0.034 0.000 0.167 71 Q C 0.839 176.913 176.000 0.124 0.000 1.478 71 Q CA 0.733 56.643 55.803 0.178 0.000 0.498 71 Q CB -1.624 27.220 28.738 0.177 0.000 0.665 71 Q HN 0.966 nan 8.270 nan 0.000 0.319 72 S N 2.233 117.999 115.700 0.110 0.000 2.380 72 S HA -0.298 4.192 4.470 0.034 0.000 0.229 72 S C 1.642 176.309 174.600 0.111 0.000 1.050 72 S CA 2.185 60.432 58.200 0.079 0.000 1.100 72 S CB 0.039 63.281 63.200 0.070 0.000 0.984 72 S HN 0.627 nan 8.310 nan 0.000 0.434 73 Q N 0.641 120.557 119.800 0.192 0.000 2.050 73 Q HA -0.067 4.293 4.340 0.034 0.000 0.202 73 Q C 2.555 178.636 176.000 0.134 0.000 0.980 73 Q CA 1.422 57.419 55.803 0.323 0.000 0.840 73 Q CB -0.405 28.559 28.738 0.377 0.000 0.898 73 Q HN 0.611 nan 8.270 nan 0.000 0.424 74 A N 0.899 123.784 122.820 0.109 0.000 1.902 74 A HA -0.173 4.167 4.320 0.034 0.000 0.217 74 A C 2.067 179.682 177.584 0.051 0.000 1.181 74 A CA 1.192 53.274 52.037 0.075 0.000 0.623 74 A CB -0.606 18.446 19.000 0.087 0.000 0.818 74 A HN 0.295 nan 8.150 nan 0.000 0.443 75 I N -0.737 119.856 120.570 0.039 0.000 2.163 75 I HA -0.205 3.986 4.170 0.034 0.000 0.240 75 I C 2.388 178.482 176.117 -0.039 0.000 1.081 75 I CA 1.092 62.413 61.300 0.035 0.000 1.353 75 I CB -0.433 37.572 38.000 0.008 0.000 1.054 75 I HN 0.146 nan 8.210 nan 0.000 0.407 76 V N 0.916 120.742 119.914 -0.148 0.000 2.252 76 V HA -0.342 3.798 4.120 0.034 0.000 0.249 76 V C 2.614 178.414 176.094 -0.490 0.000 1.056 76 V CA 2.053 64.153 62.300 -0.333 0.000 1.022 76 V CB -0.754 30.832 31.823 -0.396 0.000 0.641 76 V HN 0.372 nan 8.190 nan 0.000 0.445 77 R N -1.559 118.663 120.500 -0.464 0.000 2.096 77 R HA -0.183 4.177 4.340 0.034 0.000 0.235 77 R C 2.312 178.481 176.300 -0.219 0.000 1.127 77 R CA 1.970 57.777 56.100 -0.489 0.000 0.968 77 R CB -0.477 29.667 30.300 -0.260 0.000 0.861 77 R HN 0.705 nan 8.270 nan 0.000 0.440 78 Y N 1.326 121.520 120.300 -0.177 0.000 2.181 78 Y HA -0.181 4.376 4.550 0.011 0.000 0.288 78 Y C 1.915 177.785 175.900 -0.049 0.000 1.146 78 Y CA 1.455 59.506 58.100 -0.081 0.000 1.164 78 Y CB -0.117 38.324 38.460 -0.032 0.000 0.982 78 Y HN -0.055 nan 8.280 nan 0.000 0.515 79 L N -0.793 120.355 121.223 -0.125 0.000 2.093 79 L HA -0.191 4.169 4.340 0.034 0.000 0.208 79 L C 2.447 179.277 176.870 -0.067 0.000 1.085 79 L CA 1.388 56.162 54.840 -0.109 0.000 0.755 79 L CB -0.568 41.421 42.059 -0.118 0.000 0.904 79 L HN 0.143 nan 8.230 nan 0.000 0.435 80 S N -0.754 114.834 115.700 -0.187 0.000 2.406 80 S HA -0.106 4.384 4.470 0.034 0.000 0.228 80 S C 1.991 176.552 174.600 -0.064 0.000 1.020 80 S CA 0.812 58.931 58.200 -0.135 0.000 0.965 80 S CB -0.030 62.955 63.200 -0.358 0.000 0.798 80 S HN 0.237 nan 8.310 nan 0.000 0.488 81 K N 1.695 122.017 120.400 -0.130 0.000 2.076 81 K HA 0.079 4.419 4.320 0.034 0.000 0.204 81 K C 2.095 178.619 176.600 -0.126 0.000 1.051 81 K CA 0.911 57.142 56.287 -0.095 0.000 0.949 81 K CB -0.205 32.238 32.500 -0.095 0.000 0.726 81 K HN 0.220 nan 8.250 nan 0.000 0.443 82 K N -0.635 119.632 120.400 -0.222 0.000 2.148 82 K HA -0.135 4.205 4.320 0.034 0.000 0.204 82 K C 0.773 177.139 176.600 -0.390 0.000 1.050 82 K CA 1.315 57.398 56.287 -0.340 0.000 0.942 82 K CB 0.086 32.293 32.500 -0.488 0.000 0.724 82 K HN 0.088 nan 8.250 nan 0.000 0.446 83 Y N -0.070 120.169 120.300 -0.100 0.000 2.636 83 Y HA 0.177 4.731 4.550 0.007 0.000 0.260 83 Y C -0.176 175.726 175.900 0.003 0.000 1.177 83 Y CA -0.606 57.473 58.100 -0.035 0.000 1.209 83 Y CB 0.372 38.827 38.460 -0.009 0.000 1.166 83 Y HN 0.103 nan 8.280 nan 0.000 0.531 84 N N 1.762 120.510 118.700 0.080 0.000 2.696 84 N HA -0.215 4.545 4.740 0.034 0.000 0.256 84 N C -0.528 175.049 175.510 0.111 0.000 1.031 84 N CA 0.975 54.068 53.050 0.072 0.000 0.730 84 N CB -1.261 37.253 38.487 0.045 0.000 0.894 84 N HN 0.645 nan 8.380 nan 0.000 0.544 85 I N -2.810 117.834 120.570 0.125 0.000 3.241 85 I HA 0.367 4.558 4.170 0.034 0.000 0.333 85 I C 1.089 177.326 176.117 0.200 0.000 1.534 85 I CA -0.568 60.811 61.300 0.131 0.000 0.979 85 I CB -0.197 37.875 38.000 0.119 0.000 1.497 85 I HN 0.293 nan 8.210 nan 0.000 0.530 86 C N -1.221 118.190 119.300 0.186 0.000 3.392 86 C HA 0.867 5.347 4.460 0.034 0.000 0.301 86 C C 0.991 176.085 174.990 0.173 0.000 1.354 86 C CA -0.099 59.091 59.018 0.286 0.000 1.732 86 C CB -0.582 27.290 27.740 0.221 0.000 2.269 86 C HN 0.897 nan 8.230 nan 0.000 0.673 87 G N 0.653 109.518 108.800 0.108 0.000 2.379 87 G HA2 0.109 4.089 3.960 0.034 0.000 0.609 87 G HA3 0.109 4.089 3.960 0.034 0.000 0.609 87 G C -0.480 174.462 174.900 0.070 0.000 1.484 87 G CA -0.452 44.701 45.100 0.088 0.000 0.921 87 G HN 0.244 nan 8.290 nan 0.000 0.658 88 E N -0.403 119.832 120.200 0.058 0.000 2.437 88 E HA 0.240 4.610 4.350 0.034 0.000 0.189 88 E C 0.947 177.578 176.600 0.051 0.000 1.054 88 E CA 0.753 57.180 56.400 0.045 0.000 0.874 88 E CB 0.376 30.093 29.700 0.028 0.000 1.011 88 E HN 0.809 nan 8.360 nan 0.000 0.474 89 S N -1.500 114.240 115.700 0.067 0.000 2.656 89 S HA 0.173 4.664 4.470 0.034 0.000 0.273 89 S C 0.634 175.274 174.600 0.067 0.000 1.168 89 S CA -0.912 57.325 58.200 0.062 0.000 0.817 89 S CB 1.933 65.173 63.200 0.067 0.000 1.146 89 S HN 0.052 nan 8.310 nan 0.000 0.475 90 E N -0.419 119.811 120.200 0.050 0.000 2.077 90 E HA -0.166 4.204 4.350 0.034 0.000 0.193 90 E C 1.705 178.335 176.600 0.049 0.000 0.989 90 E CA 1.404 57.831 56.400 0.045 0.000 0.800 90 E CB -0.177 29.536 29.700 0.021 0.000 0.746 90 E HN 0.550 nan 8.360 nan 0.000 0.452 91 L N 1.346 122.585 121.223 0.026 0.000 2.109 91 L HA -0.092 4.268 4.340 0.034 0.000 0.207 91 L C 1.600 178.480 176.870 0.017 0.000 1.086 91 L CA 1.778 56.596 54.840 -0.037 0.000 0.760 91 L CB -0.484 41.553 42.059 -0.037 0.000 0.910 91 L HN 0.137 nan 8.230 nan 0.000 0.437 92 N N -0.876 117.917 118.700 0.155 0.000 2.244 92 N HA -0.222 4.538 4.740 0.034 0.000 0.183 92 N C 1.676 177.299 175.510 0.189 0.000 1.016 92 N CA 0.975 54.177 53.050 0.252 0.000 0.866 92 N CB -0.014 38.591 38.487 0.196 0.000 0.980 92 N HN 0.482 nan 8.380 nan 0.000 0.430 93 E N 0.643 120.930 120.200 0.146 0.000 2.085 93 E HA -0.228 4.143 4.350 0.034 0.000 0.194 93 E C 1.704 178.400 176.600 0.160 0.000 0.994 93 E CA 0.918 57.408 56.400 0.151 0.000 0.801 93 E CB -0.074 29.705 29.700 0.132 0.000 0.743 93 E HN 0.341 nan 8.360 nan 0.000 0.453 94 F N 0.073 120.022 119.950 -0.002 0.000 2.134 94 F HA -0.221 4.326 4.527 0.034 0.000 0.299 94 F C 1.667 177.480 175.800 0.022 0.000 1.097 94 F CA 1.384 59.360 58.000 -0.039 0.000 1.264 94 F CB -0.387 38.504 39.000 -0.181 0.000 1.001 94 F HN 0.065 nan 8.300 nan 0.000 0.479 95 Y N 0.653 120.938 120.300 -0.026 0.000 2.181 95 Y HA -0.109 4.461 4.550 0.033 0.000 0.288 95 Y C 2.693 178.504 175.900 -0.148 0.000 1.146 95 Y CA 0.954 58.988 58.100 -0.111 0.000 1.164 95 Y CB -1.519 36.995 38.460 0.091 0.000 0.982 95 Y HN 0.183 nan 8.280 nan 0.000 0.515 96 A N -0.152 122.700 122.820 0.052 0.000 1.908 96 A HA -0.248 4.092 4.320 0.034 0.000 0.218 96 A C 2.125 179.612 177.584 -0.163 0.000 1.181 96 A CA 2.101 54.049 52.037 -0.148 0.000 0.627 96 A CB -0.867 17.985 19.000 -0.247 0.000 0.818 96 A HN 0.419 nan 8.150 nan 0.000 0.445 97 D N -0.736 119.653 120.400 -0.019 0.000 2.097 97 D HA -0.178 4.482 4.640 0.034 0.000 0.195 97 D C 1.964 178.268 176.300 0.008 0.000 0.989 97 D CA 1.617 55.690 54.000 0.122 0.000 0.827 97 D CB -0.330 40.524 40.800 0.090 0.000 0.966 97 D HN 0.422 nan 8.370 nan 0.000 0.456 98 M N -0.113 119.307 119.600 -0.300 0.000 2.080 98 M HA -0.197 4.303 4.480 0.034 0.000 0.260 98 M C 2.230 178.520 176.300 -0.015 0.000 1.068 98 M CA 1.399 56.541 55.300 -0.264 0.000 1.109 98 M CB -0.185 32.117 32.600 -0.497 0.000 1.342 98 M HN 0.034 nan 8.290 nan 0.000 0.405 99 I N -0.268 120.318 120.570 0.027 0.000 2.226 99 I HA -0.310 3.880 4.170 0.034 0.000 0.245 99 I C 2.286 178.501 176.117 0.163 0.000 1.100 99 I CA 1.238 62.609 61.300 0.119 0.000 1.374 99 I CB -0.517 37.504 38.000 0.036 0.000 1.057 99 I HN 0.297 nan 8.210 nan 0.000 0.413 100 F N 1.325 121.250 119.950 -0.043 0.000 2.095 100 F HA -0.293 4.256 4.527 0.036 0.000 0.298 100 F C 2.562 178.410 175.800 0.080 0.000 1.104 100 F CA 1.400 59.411 58.000 0.017 0.000 1.232 100 F CB -0.685 38.387 39.000 0.121 0.000 0.987 100 F HN 0.116 nan 8.300 nan 0.000 0.475 101 C N 0.543 119.828 119.300 -0.024 0.000 2.425 101 C HA -0.076 4.404 4.460 0.034 0.000 0.277 101 C C 3.107 178.078 174.990 -0.032 0.000 1.280 101 C CA 1.129 60.084 59.018 -0.104 0.000 1.744 101 C CB -1.980 25.764 27.740 0.006 0.000 1.989 101 C HN 0.708 nan 8.230 nan 0.000 0.491 102 G N 0.320 109.191 108.800 0.118 0.000 2.418 102 G HA2 -0.145 3.835 3.960 0.034 0.000 0.217 102 G HA3 -0.145 3.835 3.960 0.034 0.000 0.217 102 G C 1.684 176.760 174.900 0.293 0.000 1.158 102 G CA 1.184 46.473 45.100 0.315 0.000 0.771 102 G HN 0.389 nan 8.290 nan 0.000 0.545 103 V N 0.705 120.780 119.914 0.268 0.000 2.332 103 V HA -0.225 3.916 4.120 0.034 0.000 0.248 103 V C 3.040 179.088 176.094 -0.076 0.000 1.055 103 V CA 2.006 64.345 62.300 0.065 0.000 1.038 103 V CB -0.394 31.378 31.823 -0.086 0.000 0.651 103 V HN 0.318 nan 8.190 nan 0.000 0.450 104 Q N -0.488 119.197 119.800 -0.191 0.000 2.170 104 Q HA -0.199 4.161 4.340 0.034 0.000 0.203 104 Q C 2.003 177.932 176.000 -0.118 0.000 0.976 104 Q CA 1.554 57.246 55.803 -0.184 0.000 0.858 104 Q CB -0.619 27.934 28.738 -0.309 0.000 0.907 104 Q HN 0.648 nan 8.270 nan 0.000 0.433 105 D N 0.399 120.670 120.400 -0.214 0.000 2.084 105 D HA -0.131 4.529 4.640 0.034 0.000 0.194 105 D C 1.931 177.981 176.300 -0.418 0.000 0.990 105 D CA 0.777 54.580 54.000 -0.328 0.000 0.826 105 D CB -0.195 40.304 40.800 -0.501 0.000 0.971 105 D HN 0.196 nan 8.370 nan 0.000 0.453 106 I N -0.094 120.074 120.570 -0.669 0.000 2.439 106 I HA -0.155 4.035 4.170 0.034 0.000 0.251 106 I C 2.043 178.133 176.117 -0.046 0.000 1.139 106 I CA 1.410 62.413 61.300 -0.494 0.000 1.438 106 I CB -0.242 37.451 38.000 -0.513 0.000 1.085 106 I HN 0.052 nan 8.210 nan 0.000 0.427 107 H N -1.619 117.383 119.070 -0.114 0.000 2.357 107 H HA -0.230 4.346 4.556 0.034 0.000 0.301 107 H C 2.054 177.409 175.328 0.046 0.000 1.082 107 H CA 1.558 57.593 56.048 -0.021 0.000 1.342 107 H CB -0.058 29.665 29.762 -0.065 0.000 1.389 107 H HN 0.460 nan 8.280 nan 0.000 0.511 108 Y N 1.838 122.168 120.300 0.050 0.000 2.128 108 Y HA -0.270 4.299 4.550 0.033 0.000 0.284 108 Y C 2.134 178.037 175.900 0.005 0.000 1.154 108 Y CA 1.849 59.947 58.100 -0.003 0.000 1.149 108 Y CB -0.056 38.376 38.460 -0.046 0.000 0.976 108 Y HN 0.046 nan 8.280 nan 0.000 0.505 109 K N -0.763 119.674 120.400 0.061 0.000 2.057 109 K HA -0.211 4.130 4.320 0.034 0.000 0.207 109 K C 2.054 178.523 176.600 -0.219 0.000 1.049 109 K CA 1.821 58.114 56.287 0.010 0.000 0.931 109 K CB -0.606 32.023 32.500 0.214 0.000 0.714 109 K HN 0.413 nan 8.250 nan 0.000 0.440 110 F N 2.496 122.204 119.950 -0.404 0.000 2.134 110 F HA -0.209 4.337 4.527 0.032 0.000 0.299 110 F C 1.748 177.273 175.800 -0.457 0.000 1.097 110 F CA 1.276 58.799 58.000 -0.795 0.000 1.264 110 F CB -0.051 38.691 39.000 -0.430 0.000 1.001 110 F HN 0.021 nan 8.300 nan 0.000 0.479 111 N N 0.898 119.376 118.700 -0.371 0.000 2.120 111 N HA -0.219 4.541 4.740 0.034 0.000 0.188 111 N C 1.413 176.671 175.510 -0.419 0.000 1.024 111 N CA 1.652 54.444 53.050 -0.430 0.000 0.852 111 N CB -0.993 37.371 38.487 -0.205 0.000 1.003 111 N HN 0.517 nan 8.380 nan 0.000 0.424 112 N N -0.330 118.136 118.700 -0.390 0.000 2.443 112 N HA -0.053 4.707 4.740 0.034 0.000 0.184 112 N C 0.793 176.177 175.510 -0.210 0.000 1.037 112 N CA 0.964 53.879 53.050 -0.226 0.000 0.896 112 N CB 0.179 38.452 38.487 -0.356 0.000 0.959 112 N HN 0.275 nan 8.380 nan 0.000 0.442 113 T N -0.229 114.094 114.554 -0.386 0.000 2.988 113 T HA -0.016 4.354 4.350 0.034 0.000 0.240 113 T C 1.588 176.032 174.700 -0.427 0.000 1.014 113 T CA 0.350 62.245 62.100 -0.341 0.000 1.155 113 T CB -0.239 68.410 68.868 -0.365 0.000 0.872 113 T HN 0.154 nan 8.240 nan 0.000 0.440 114 N N 0.975 119.228 118.700 -0.744 0.000 2.142 114 N HA 0.048 4.808 4.740 0.034 0.000 0.186 114 N C 1.608 176.756 175.510 -0.604 0.000 1.023 114 N CA 1.211 53.803 53.050 -0.763 0.000 0.852 114 N CB -0.259 37.411 38.487 -1.362 0.000 0.998 114 N HN 0.308 nan 8.380 nan 0.000 0.424 115 L N -2.050 118.733 121.223 -0.733 0.000 2.286 115 L HA 0.268 4.628 4.340 0.034 0.000 0.203 115 L C 0.053 176.353 176.870 -0.949 0.000 1.068 115 L CA 0.118 54.390 54.840 -0.946 0.000 0.811 115 L CB -0.076 41.144 42.059 -1.398 0.000 0.989 115 L HN -0.021 nan 8.230 nan 0.000 0.467 121 T N 1.406 116.010 114.554 0.083 0.000 2.624 121 T HA -0.198 4.172 4.350 0.034 0.000 0.268 121 T C 1.882 176.617 174.700 0.058 0.000 1.041 121 T CA 2.404 64.537 62.100 0.054 0.000 1.159 121 T CB -0.502 68.392 68.868 0.043 0.000 0.863 121 T HN 0.129 nan 8.240 nan 0.000 0.434 122 T N 1.599 116.204 114.554 0.085 0.000 2.746 122 T HA -0.057 4.313 4.350 0.034 0.000 0.267 122 T C 1.564 176.336 174.700 0.119 0.000 1.039 122 T CA 1.222 63.378 62.100 0.094 0.000 1.142 122 T CB -0.518 68.413 68.868 0.105 0.000 0.866 122 T HN 0.388 nan 8.240 nan 0.000 0.444 123 F N 1.285 121.244 119.950 0.015 0.000 2.113 123 F HA 0.028 4.575 4.527 0.034 0.000 0.297 123 F C 1.889 177.674 175.800 -0.025 0.000 1.103 123 F CA 0.810 58.819 58.000 0.015 0.000 1.248 123 F CB -0.462 38.556 39.000 0.030 0.000 0.999 123 F HN -0.012 nan 8.300 nan 0.000 0.475 124 L N 0.669 121.808 121.223 -0.140 0.000 2.156 124 L HA -0.106 4.254 4.340 0.034 0.000 0.208 124 L C 1.706 178.447 176.870 -0.215 0.000 1.095 124 L CA 1.556 56.213 54.840 -0.304 0.000 0.770 124 L CB -0.936 40.998 42.059 -0.209 0.000 0.914 124 L HN 0.162 nan 8.230 nan 0.000 0.439 125 N N -1.619 117.013 118.700 -0.113 0.000 2.368 125 N HA 0.035 4.796 4.740 0.034 0.000 0.178 125 N C 1.318 176.797 175.510 -0.051 0.000 1.076 125 N CA 0.506 53.517 53.050 -0.065 0.000 0.889 125 N CB 0.443 38.914 38.487 -0.028 0.000 1.040 125 N HN 0.435 nan 8.380 nan 0.000 0.463 126 E N -0.027 120.146 120.200 -0.045 0.000 2.357 126 E HA 0.080 4.450 4.350 0.034 0.000 0.202 126 E C 0.463 177.068 176.600 0.008 0.000 0.855 126 E CA 0.189 56.586 56.400 -0.005 0.000 1.048 126 E CB 0.404 30.126 29.700 0.036 0.000 1.037 126 E HN 0.101 nan 8.360 nan 0.000 0.499 127 D N 1.721 122.120 120.400 -0.001 0.000 2.106 127 D HA -0.061 4.599 4.640 0.034 0.000 0.203 127 D C 2.172 178.470 176.300 -0.003 0.000 0.977 127 D CA 0.483 54.542 54.000 0.100 0.000 0.844 127 D CB -0.180 40.696 40.800 0.126 0.000 1.002 127 D HN 0.005 nan 8.370 nan 0.000 0.461 128 L N 0.981 121.959 121.223 -0.409 0.000 1.971 128 L HA -0.151 4.209 4.340 0.034 0.000 0.215 128 L C -0.674 176.096 176.870 -0.165 0.000 1.072 128 L CA 1.886 56.465 54.840 -0.436 0.000 0.758 128 L CB -1.231 40.352 42.059 -0.793 0.000 0.889 128 L HN 0.036 nan 8.230 nan 0.000 0.433 129 P HA -0.162 nan 4.420 nan 0.000 0.217 129 P C 1.282 178.541 177.300 -0.068 0.000 1.151 129 P CA 1.297 64.418 63.100 0.035 0.000 0.828 129 P CB -0.038 31.722 31.700 0.100 0.000 0.788 130 K N -1.020 119.283 120.400 -0.161 0.000 2.026 130 K HA -0.153 4.187 4.320 0.034 0.000 0.208 130 K C 1.852 177.929 176.600 -0.871 0.000 1.048 130 K CA 1.522 57.547 56.287 -0.437 0.000 0.929 130 K CB -0.556 31.730 32.500 -0.357 0.000 0.713 130 K HN 0.046 nan 8.250 nan 0.000 0.439 131 W N 0.973 121.943 121.300 -0.551 0.000 2.436 131 W HA -0.034 4.647 4.660 0.034 0.000 0.284 131 W C 2.379 178.793 176.519 -0.174 0.000 1.225 131 W CA 0.938 58.058 57.345 -0.376 0.000 1.271 131 W CB -0.113 29.339 29.460 -0.012 0.000 1.114 131 W HN 0.072 nan 8.180 nan 0.000 0.559 132 S N -0.204 115.457 115.700 -0.066 0.000 2.383 132 S HA -0.109 4.381 4.470 0.034 0.000 0.227 132 S C 2.113 176.456 174.600 -0.428 0.000 1.026 132 S CA 1.344 59.311 58.200 -0.388 0.000 0.981 132 S CB -0.963 61.404 63.200 -1.388 0.000 0.818 132 S HN 0.428 nan 8.310 nan 0.000 0.472 133 G N 0.524 109.149 108.800 -0.292 0.000 2.422 133 G HA2 -0.184 3.796 3.960 0.034 0.000 0.218 133 G HA3 -0.184 3.796 3.960 0.034 0.000 0.218 133 G C 1.095 175.984 174.900 -0.017 0.000 1.146 133 G CA 0.617 45.699 45.100 -0.031 0.000 0.769 133 G HN 0.441 nan 8.290 nan 0.000 0.547 134 Y N 0.378 120.568 120.300 -0.182 0.000 2.128 134 Y HA -0.009 4.561 4.550 0.033 0.000 0.284 134 Y C 2.541 178.324 175.900 -0.194 0.000 1.154 134 Y CA 0.435 58.345 58.100 -0.316 0.000 1.149 134 Y CB -1.152 36.916 38.460 -0.654 0.000 0.976 134 Y HN 0.249 nan 8.280 nan 0.000 0.505 135 F N -0.148 119.959 119.950 0.261 0.000 2.206 135 F HA -0.124 4.423 4.527 0.034 0.000 0.298 135 F C 2.347 178.292 175.800 0.242 0.000 1.090 135 F CA 0.880 59.084 58.000 0.340 0.000 1.323 135 F CB -0.234 38.973 39.000 0.344 0.000 1.028 135 F HN -0.027 nan 8.300 nan 0.000 0.492 136 E N 0.837 121.196 120.200 0.265 0.000 2.070 136 E HA -0.265 4.105 4.350 0.034 0.000 0.197 136 E C 2.116 178.781 176.600 0.108 0.000 1.004 136 E CA 1.276 57.768 56.400 0.152 0.000 0.805 136 E CB -0.361 29.461 29.700 0.204 0.000 0.744 136 E HN 0.366 nan 8.360 nan 0.000 0.451 137 K N 0.384 120.854 120.400 0.117 0.000 2.148 137 K HA -0.078 4.263 4.320 0.034 0.000 0.204 137 K C 2.359 179.000 176.600 0.069 0.000 1.050 137 K CA 0.578 56.911 56.287 0.078 0.000 0.942 137 K CB -0.030 32.513 32.500 0.071 0.000 0.724 137 K HN 0.037 nan 8.250 nan 0.000 0.446 138 L N 0.616 121.915 121.223 0.127 0.000 2.109 138 L HA -0.152 4.208 4.340 0.034 0.000 0.207 138 L C 2.283 179.175 176.870 0.036 0.000 1.086 138 L CA 0.796 55.726 54.840 0.149 0.000 0.760 138 L CB -0.226 42.049 42.059 0.360 0.000 0.910 138 L HN 0.197 nan 8.230 nan 0.000 0.437 139 L N -0.245 120.910 121.223 -0.113 0.000 2.027 139 L HA -0.245 4.115 4.340 0.034 0.000 0.206 139 L C 2.716 179.545 176.870 -0.070 0.000 1.074 139 L CA 1.338 55.993 54.840 -0.308 0.000 0.745 139 L CB -0.364 41.425 42.059 -0.449 0.000 0.898 139 L HN 0.229 nan 8.230 nan 0.000 0.433 140 K N 0.351 120.745 120.400 -0.009 0.000 2.074 140 K HA -0.292 4.048 4.320 0.034 0.000 0.209 140 K C 2.184 178.801 176.600 0.027 0.000 1.048 140 K CA 1.752 58.062 56.287 0.037 0.000 0.926 140 K CB 0.033 32.554 32.500 0.036 0.000 0.713 140 K HN -0.027 nan 8.250 nan 0.000 0.444 141 K N 0.528 120.932 120.400 0.007 0.000 2.103 141 K HA -0.162 4.178 4.320 0.034 0.000 0.207 141 K C 1.662 178.254 176.600 -0.014 0.000 1.048 141 K CA 1.857 58.138 56.287 -0.009 0.000 0.930 141 K CB -0.068 32.417 32.500 -0.025 0.000 0.716 141 K HN 0.122 nan 8.250 nan 0.000 0.444 142 N N -1.167 117.530 118.700 -0.006 0.000 2.414 142 N HA -0.024 4.736 4.740 0.034 0.000 0.177 142 N C 0.150 175.672 175.510 0.019 0.000 1.062 142 N CA 0.176 53.229 53.050 0.005 0.000 0.890 142 N CB 0.143 38.642 38.487 0.021 0.000 1.070 142 N HN 0.221 nan 8.380 nan 0.000 0.454 149 D N 0.994 121.271 120.400 -0.204 0.000 2.349 149 D HA 0.125 4.785 4.640 0.034 0.000 0.214 149 D C -0.373 175.601 176.300 -0.544 0.000 1.063 149 D CA 0.322 54.213 54.000 -0.182 0.000 0.847 149 D CB 0.262 41.056 40.800 -0.010 0.000 0.933 149 D HN 0.233 nan 8.370 nan 0.000 0.513 150 K N 0.198 120.127 120.400 -0.785 0.000 2.201 150 K HA 0.333 4.673 4.320 0.034 0.000 0.278 150 K C -1.180 174.566 176.600 -1.424 0.000 1.027 150 K CA -0.286 55.193 56.287 -1.346 0.000 0.909 150 K CB 0.870 32.893 32.500 -0.796 0.000 1.062 150 K HN -0.012 nan 8.250 nan 0.000 0.465 151 Y N 2.913 122.326 120.300 -1.478 0.000 2.402 151 Y HA 0.312 4.882 4.550 0.033 0.000 0.325 151 Y C -1.112 174.580 175.900 -0.346 0.000 1.009 151 Y CA -0.858 56.859 58.100 -0.638 0.000 1.278 151 Y CB 0.819 39.060 38.460 -0.365 0.000 1.105 151 Y HN 0.446 nan 8.280 nan 0.000 0.476 152 Y N 1.478 121.864 120.300 0.144 0.000 2.429 152 Y HA 0.353 4.924 4.550 0.034 0.000 0.342 152 Y C 0.233 176.180 175.900 0.078 0.000 1.004 152 Y CA -1.786 56.446 58.100 0.219 0.000 1.075 152 Y CB 0.857 39.415 38.460 0.162 0.000 1.214 152 Y HN 0.535 nan 8.280 nan 0.000 0.455 153 F N 0.234 120.359 119.950 0.292 0.000 2.367 153 F HA 0.102 4.649 4.527 0.034 0.000 0.298 153 F C 0.323 176.189 175.800 0.110 0.000 1.094 153 F CA 0.680 58.763 58.000 0.138 0.000 1.409 153 F CB 0.376 39.422 39.000 0.077 0.000 1.064 153 F HN 0.095 nan 8.300 nan 0.000 0.528 154 V N -0.480 119.614 119.914 0.300 0.000 2.577 154 V HA 0.644 4.784 4.120 0.034 0.000 0.303 154 V C 0.461 176.631 176.094 0.127 0.000 1.042 154 V CA -0.668 61.743 62.300 0.185 0.000 0.872 154 V CB 0.703 32.624 31.823 0.164 0.000 0.998 154 V HN 0.450 nan 8.190 nan 0.000 0.423 155 G N 4.914 113.776 108.800 0.104 0.000 2.582 155 G HA2 -0.272 3.709 3.960 0.034 0.000 0.288 155 G HA3 -0.272 3.709 3.960 0.034 0.000 0.288 155 G C 0.320 175.251 174.900 0.051 0.000 1.247 155 G CA 0.626 45.763 45.100 0.062 0.000 0.972 155 G HN 0.716 nan 8.290 nan 0.000 0.557 156 N N 1.814 120.499 118.700 -0.027 0.000 2.235 156 N HA 0.166 4.926 4.740 0.034 0.000 0.231 156 N C 0.069 175.372 175.510 -0.345 0.000 1.177 156 N CA 0.184 53.221 53.050 -0.022 0.000 0.874 156 N CB 0.305 38.811 38.487 0.030 0.000 1.097 156 N HN 0.563 nan 8.380 nan 0.000 0.518 157 N N -0.144 118.179 118.700 -0.628 0.000 2.455 157 N HA 0.357 5.117 4.740 0.034 0.000 0.278 157 N C -1.118 173.834 175.510 -0.929 0.000 1.291 157 N CA -0.674 51.903 53.050 -0.788 0.000 0.780 157 N CB 2.330 40.663 38.487 -0.257 0.000 1.520 157 N HN -0.039 nan 8.380 nan 0.000 0.486 158 L N 1.507 122.409 121.223 -0.535 0.000 2.455 158 L HA 0.265 4.625 4.340 0.034 0.000 0.272 158 L C -0.016 176.819 176.870 -0.058 0.000 1.174 158 L CA 0.412 55.196 54.840 -0.092 0.000 0.869 158 L CB 0.139 42.224 42.059 0.044 0.000 1.130 158 L HN 0.716 nan 8.230 nan 0.000 0.474 159 T N 0.422 114.984 114.554 0.014 0.000 2.940 159 T HA 0.273 4.643 4.350 0.034 0.000 0.288 159 T C 0.770 175.447 174.700 -0.038 0.000 1.045 159 T CA -0.073 62.021 62.100 -0.010 0.000 1.018 159 T CB 0.868 69.702 68.868 -0.058 0.000 1.151 159 T HN 0.581 nan 8.240 nan 0.000 0.529 160 Y N 0.069 120.320 120.300 -0.081 0.000 2.403 160 Y HA 0.218 4.791 4.550 0.038 0.000 0.291 160 Y C 2.434 178.291 175.900 -0.070 0.000 1.143 160 Y CA 0.537 58.555 58.100 -0.136 0.000 1.257 160 Y CB -1.201 37.119 38.460 -0.234 0.000 0.984 160 Y HN 0.686 nan 8.280 nan 0.000 0.550 161 A N 1.256 123.719 122.820 -0.595 0.000 1.908 161 A HA -0.217 4.123 4.320 0.034 0.000 0.218 161 A C 1.931 179.459 177.584 -0.093 0.000 1.181 161 A CA 1.973 53.797 52.037 -0.355 0.000 0.627 161 A CB -0.847 17.943 19.000 -0.350 0.000 0.818 161 A HN 0.548 nan 8.150 nan 0.000 0.445 162 D N 0.139 120.613 120.400 0.123 0.000 2.104 162 D HA -0.141 4.519 4.640 0.034 0.000 0.194 162 D C 1.950 178.466 176.300 0.360 0.000 0.994 162 D CA 1.348 55.620 54.000 0.453 0.000 0.830 162 D CB -0.320 40.785 40.800 0.509 0.000 0.959 162 D HN 0.487 nan 8.370 nan 0.000 0.452 163 L N 0.594 121.912 121.223 0.157 0.000 2.156 163 L HA -0.066 4.294 4.340 0.034 0.000 0.208 163 L C 2.594 179.601 176.870 0.229 0.000 1.095 163 L CA 0.771 55.709 54.840 0.163 0.000 0.770 163 L CB -0.376 41.701 42.059 0.030 0.000 0.914 163 L HN -0.049 nan 8.230 nan 0.000 0.439 164 A N -0.022 122.897 122.820 0.165 0.000 1.873 164 A HA -0.127 4.213 4.320 0.034 0.000 0.215 164 A C 2.324 179.933 177.584 0.041 0.000 1.186 164 A CA 1.669 53.818 52.037 0.187 0.000 0.616 164 A CB -0.756 18.456 19.000 0.354 0.000 0.823 164 A HN 0.171 nan 8.150 nan 0.000 0.442 165 V N -1.067 118.808 119.914 -0.066 0.000 2.427 165 V HA -0.218 3.922 4.120 0.034 0.000 0.248 165 V C 2.276 178.434 176.094 0.106 0.000 1.051 165 V CA 1.958 64.136 62.300 -0.204 0.000 1.048 165 V CB -1.000 30.512 31.823 -0.518 0.000 0.666 165 V HN 0.652 nan 8.190 nan 0.000 0.456 166 F N 2.096 122.140 119.950 0.156 0.000 2.102 166 F HA -0.238 4.308 4.527 0.032 0.000 0.298 166 F C 2.323 178.164 175.800 0.068 0.000 1.105 166 F CA 2.301 60.393 58.000 0.153 0.000 1.239 166 F CB -0.366 38.694 39.000 0.101 0.000 0.991 166 F HN 0.233 nan 8.300 nan 0.000 0.474 167 N N 0.693 119.344 118.700 -0.081 0.000 2.104 167 N HA -0.225 4.535 4.740 0.034 0.000 0.190 167 N C 1.804 177.152 175.510 -0.270 0.000 1.024 167 N CA 1.617 54.567 53.050 -0.167 0.000 0.853 167 N CB -0.499 38.048 38.487 0.099 0.000 1.008 167 N HN 0.431 nan 8.380 nan 0.000 0.424 168 L N -0.232 120.785 121.223 -0.344 0.000 1.971 168 L HA -0.172 4.188 4.340 0.034 0.000 0.215 168 L C 1.599 177.980 176.870 -0.815 0.000 1.072 168 L CA 1.853 56.210 54.840 -0.805 0.000 0.758 168 L CB -1.180 40.396 42.059 -0.804 0.000 0.889 168 L HN 0.287 nan 8.230 nan 0.000 0.433 169 Y N -0.681 119.355 120.300 -0.439 0.000 2.395 169 Y HA -0.126 4.444 4.550 0.033 0.000 0.293 169 Y C 2.362 178.042 175.900 -0.367 0.000 1.123 169 Y CA 1.212 59.099 58.100 -0.355 0.000 1.227 169 Y CB -0.377 37.952 38.460 -0.218 0.000 1.012 169 Y HN 0.417 nan 8.280 nan 0.000 0.552 170 D N 0.097 120.261 120.400 -0.394 0.000 2.117 170 D HA -0.206 4.454 4.640 0.034 0.000 0.198 170 D C 1.810 177.937 176.300 -0.288 0.000 0.982 170 D CA 1.544 55.286 54.000 -0.430 0.000 0.828 170 D CB -0.088 40.218 40.800 -0.824 0.000 0.967 170 D HN 0.160 nan 8.370 nan 0.000 0.464 171 D N -0.631 119.578 120.400 -0.319 0.000 2.117 171 D HA -0.083 4.578 4.640 0.034 0.000 0.198 171 D C 2.105 178.130 176.300 -0.458 0.000 0.982 171 D CA 0.745 54.608 54.000 -0.228 0.000 0.828 171 D CB -0.135 40.629 40.800 -0.060 0.000 0.967 171 D HN 0.337 nan 8.370 nan 0.000 0.464 172 I N 0.522 120.619 120.570 -0.788 0.000 2.202 172 I HA -0.169 4.021 4.170 0.034 0.000 0.242 172 I C 2.030 178.028 176.117 -0.199 0.000 1.091 172 I CA 1.000 61.804 61.300 -0.828 0.000 1.368 172 I CB -0.218 37.439 38.000 -0.572 0.000 1.058 172 I HN 0.014 nan 8.210 nan 0.000 0.410 173 E N 0.171 120.302 120.200 -0.115 0.000 2.516 173 E HA -0.148 4.222 4.350 0.034 0.000 0.199 173 E C 1.962 178.546 176.600 -0.027 0.000 1.069 173 E CA 1.343 57.738 56.400 -0.008 0.000 0.876 173 E CB -0.032 29.671 29.700 0.005 0.000 0.843 173 E HN 0.630 nan 8.360 nan 0.000 0.530 174 T N -1.204 113.315 114.554 -0.059 0.000 2.942 174 T HA -0.052 4.318 4.350 0.034 0.000 0.265 174 T C 1.877 176.531 174.700 -0.077 0.000 1.062 174 T CA 0.771 62.844 62.100 -0.045 0.000 1.139 174 T CB 0.137 68.989 68.868 -0.026 0.000 0.883 174 T HN -0.094 nan 8.240 nan 0.000 0.468 175 K N 0.418 120.735 120.400 -0.140 0.000 2.244 175 K HA 0.238 4.578 4.320 0.034 0.000 0.200 175 K C -0.534 175.750 176.600 -0.527 0.000 1.052 175 K CA 0.208 56.256 56.287 -0.398 0.000 0.980 175 K CB 0.347 32.501 32.500 -0.576 0.000 0.838 175 K HN 0.574 nan 8.250 nan 0.000 0.481 176 Y N -0.066 120.309 120.300 0.126 0.000 2.705 176 Y HA 0.309 4.880 4.550 0.034 0.000 0.355 176 Y C -2.147 173.797 175.900 0.073 0.000 1.039 176 Y CA -2.374 55.793 58.100 0.112 0.000 1.233 176 Y CB 1.664 40.225 38.460 0.167 0.000 1.103 176 Y HN 0.026 nan 8.280 nan 0.000 0.624 177 P HA -0.178 nan 4.420 nan 0.000 0.218 177 P C 1.552 178.913 177.300 0.101 0.000 1.148 177 P CA 1.461 64.617 63.100 0.093 0.000 0.822 177 P CB 0.441 32.178 31.700 0.062 0.000 0.784 178 S N -0.992 114.780 115.700 0.120 0.000 2.634 178 S HA 0.029 4.519 4.470 0.034 0.000 0.221 178 S C 1.632 176.298 174.600 0.109 0.000 0.952 178 S CA 0.434 58.689 58.200 0.093 0.000 0.930 178 S CB -1.048 62.197 63.200 0.076 0.000 0.780 178 S HN 0.150 nan 8.310 nan 0.000 0.498 179 S N 0.528 116.317 115.700 0.149 0.000 2.515 179 S HA 0.171 4.661 4.470 0.034 0.000 0.231 179 S C 1.260 175.991 174.600 0.218 0.000 0.987 179 S CA 0.249 58.556 58.200 0.178 0.000 0.936 179 S CB -0.345 62.975 63.200 0.201 0.000 0.766 179 S HN 0.588 nan 8.310 nan 0.000 0.528 180 L N 0.412 121.726 121.223 0.150 0.000 2.640 180 L HA 0.330 4.690 4.340 0.034 0.000 0.230 180 L C 2.327 179.267 176.870 0.116 0.000 1.123 180 L CA -0.051 54.872 54.840 0.138 0.000 0.900 180 L CB -0.082 41.983 42.059 0.009 0.000 1.146 180 L HN 0.283 nan 8.230 nan 0.000 0.484 181 K N 0.942 121.382 120.400 0.067 0.000 2.063 181 K HA -0.170 4.170 4.320 0.034 0.000 0.208 181 K C 1.075 177.609 176.600 -0.110 0.000 1.048 181 K CA 1.531 57.808 56.287 -0.016 0.000 0.928 181 K CB 0.186 32.675 32.500 -0.019 0.000 0.713 181 K HN 0.305 nan 8.250 nan 0.000 0.442 182 N N -0.214 118.333 118.700 -0.256 0.000 2.322 182 N HA 0.040 4.800 4.740 0.034 0.000 0.194 182 N C -0.929 174.065 175.510 -0.861 0.000 1.126 182 N CA 0.401 53.104 53.050 -0.580 0.000 0.845 182 N CB 0.391 38.429 38.487 -0.748 0.000 0.976 182 N HN 0.056 nan 8.380 nan 0.000 0.475 183 F N -0.266 119.637 119.950 -0.078 0.000 2.686 183 F HA 0.370 4.917 4.527 0.034 0.000 0.365 183 F C -1.771 173.959 175.800 -0.116 0.000 1.196 183 F CA -1.863 56.081 58.000 -0.095 0.000 1.198 183 F CB 2.168 41.096 39.000 -0.121 0.000 1.454 183 F HN -0.168 nan 8.300 nan 0.000 0.539 184 P HA -0.120 nan 4.420 nan 0.000 0.215 184 P C 1.817 179.045 177.300 -0.121 0.000 1.157 184 P CA 1.317 64.382 63.100 -0.059 0.000 0.863 184 P CB 0.469 32.136 31.700 -0.054 0.000 0.787 185 L N -1.707 119.451 121.223 -0.108 0.000 2.056 185 L HA -0.138 4.223 4.340 0.034 0.000 0.207 185 L C 2.365 179.082 176.870 -0.255 0.000 1.078 185 L CA 0.915 55.624 54.840 -0.219 0.000 0.749 185 L CB -0.959 41.030 42.059 -0.116 0.000 0.901 185 L HN -0.027 nan 8.230 nan 0.000 0.433 186 L N 0.208 121.357 121.223 -0.123 0.000 2.093 186 L HA -0.196 4.164 4.340 0.034 0.000 0.208 186 L C 2.548 179.354 176.870 -0.107 0.000 1.085 186 L CA 1.706 56.477 54.840 -0.114 0.000 0.755 186 L CB -0.589 41.358 42.059 -0.187 0.000 0.904 186 L HN 0.141 nan 8.230 nan 0.000 0.435 187 K N -0.998 119.336 120.400 -0.110 0.000 2.025 187 K HA -0.137 4.203 4.320 0.034 0.000 0.207 187 K C 1.962 178.482 176.600 -0.134 0.000 1.049 187 K CA 1.277 57.512 56.287 -0.088 0.000 0.933 187 K CB -0.127 32.336 32.500 -0.063 0.000 0.714 187 K HN 0.355 nan 8.250 nan 0.000 0.438 188 A N 0.029 122.668 122.820 -0.302 0.000 1.969 188 A HA -0.179 4.161 4.320 0.034 0.000 0.218 188 A C 1.855 179.104 177.584 -0.558 0.000 1.169 188 A CA 1.674 53.391 52.037 -0.533 0.000 0.635 188 A CB -0.733 17.682 19.000 -0.974 0.000 0.810 188 A HN 0.583 nan 8.150 nan 0.000 0.445 189 H N 0.193 118.954 119.070 -0.516 0.000 2.326 189 H HA -0.134 4.442 4.556 0.033 0.000 0.301 189 H C 2.052 177.449 175.328 0.115 0.000 1.081 189 H CA 2.001 57.982 56.048 -0.112 0.000 1.334 189 H CB -0.220 29.524 29.762 -0.030 0.000 1.385 189 H HN 0.547 nan 8.280 nan 0.000 0.504 190 N N 0.122 118.927 118.700 0.176 0.000 2.069 190 N HA -0.182 4.578 4.740 0.034 0.000 0.191 190 N C 1.791 177.397 175.510 0.159 0.000 1.031 190 N CA 1.998 55.216 53.050 0.279 0.000 0.852 190 N CB -0.075 38.538 38.487 0.211 0.000 1.018 190 N HN 0.547 nan 8.380 nan 0.000 0.423 191 E N -0.975 119.261 120.200 0.060 0.000 2.051 191 E HA -0.195 4.176 4.350 0.034 0.000 0.192 191 E C 1.717 178.329 176.600 0.020 0.000 0.991 191 E CA 1.133 57.555 56.400 0.038 0.000 0.799 191 E CB -0.299 29.409 29.700 0.013 0.000 0.748 191 E HN 0.455 nan 8.360 nan 0.000 0.449 192 F N 1.815 121.690 119.950 -0.126 0.000 2.069 192 F HA -0.233 4.315 4.527 0.035 0.000 0.298 192 F C 1.973 177.661 175.800 -0.188 0.000 1.113 192 F CA 1.285 59.217 58.000 -0.113 0.000 1.214 192 F CB -0.159 38.809 39.000 -0.053 0.000 0.978 192 F HN -0.078 nan 8.300 nan 0.000 0.474 193 I N 0.942 121.151 120.570 -0.601 0.000 2.252 193 I HA -0.236 3.954 4.170 0.034 0.000 0.245 193 I C 2.731 178.368 176.117 -0.800 0.000 1.102 193 I CA 1.708 62.510 61.300 -0.830 0.000 1.385 193 I CB -1.956 35.599 38.000 -0.742 0.000 1.064 193 I HN 0.382 nan 8.210 nan 0.000 0.414 194 S N 0.708 116.014 115.700 -0.655 0.000 2.442 194 S HA -0.164 4.326 4.470 0.034 0.000 0.236 194 S C 1.407 175.871 174.600 -0.226 0.000 1.007 194 S CA 1.329 59.274 58.200 -0.425 0.000 0.965 194 S CB -0.859 62.351 63.200 0.016 0.000 0.773 194 S HN 0.551 nan 8.310 nan 0.000 0.504 195 N N 0.413 118.983 118.700 -0.218 0.000 2.230 195 N HA 0.366 5.126 4.740 0.034 0.000 0.202 195 N C -0.693 174.730 175.510 -0.144 0.000 1.119 195 N CA -0.231 52.745 53.050 -0.124 0.000 0.851 195 N CB 0.113 38.568 38.487 -0.054 0.000 0.990 195 N HN 0.336 nan 8.380 nan 0.000 0.497 196 L N 1.420 122.500 121.223 -0.239 0.000 2.490 196 L HA 0.079 4.439 4.340 0.034 0.000 0.274 196 L C -1.145 175.684 176.870 -0.068 0.000 1.201 196 L CA -1.336 53.400 54.840 -0.173 0.000 0.869 196 L CB 0.528 42.469 42.059 -0.197 0.000 1.123 196 L HN -0.091 nan 8.230 nan 0.000 0.484 197 P HA -0.230 nan 4.420 nan 0.000 0.219 197 P C 0.723 178.014 177.300 -0.014 0.000 1.161 197 P CA 1.792 64.880 63.100 -0.020 0.000 0.909 197 P CB 0.097 31.785 31.700 -0.020 0.000 0.793 198 N N -1.703 116.983 118.700 -0.023 0.000 2.270 198 N HA -0.053 4.707 4.740 0.034 0.000 0.181 198 N C 1.575 177.114 175.510 0.048 0.000 1.016 198 N CA 0.592 53.635 53.050 -0.012 0.000 0.870 198 N CB -0.275 38.156 38.487 -0.093 0.000 0.979 198 N HN 0.059 nan 8.380 nan 0.000 0.431 199 I N 0.903 121.499 120.570 0.043 0.000 2.333 199 I HA -0.110 4.080 4.170 0.034 0.000 0.246 199 I C 2.227 178.379 176.117 0.059 0.000 1.106 199 I CA 0.978 62.306 61.300 0.045 0.000 1.411 199 I CB -0.740 37.200 38.000 -0.100 0.000 1.082 199 I HN 0.076 nan 8.210 nan 0.000 0.420 200 K N 1.903 122.303 120.400 -0.001 0.000 2.020 200 K HA -0.235 4.105 4.320 0.034 0.000 0.212 200 K C 1.892 178.517 176.600 0.042 0.000 1.050 200 K CA 1.943 58.233 56.287 0.005 0.000 0.929 200 K CB -0.532 31.959 32.500 -0.015 0.000 0.714 200 K HN 0.244 nan 8.250 nan 0.000 0.443 201 N N -0.988 117.747 118.700 0.057 0.000 2.120 201 N HA -0.205 4.555 4.740 0.034 0.000 0.188 201 N C 1.906 177.472 175.510 0.093 0.000 1.024 201 N CA 1.484 54.571 53.050 0.062 0.000 0.852 201 N CB -0.169 38.353 38.487 0.058 0.000 1.003 201 N HN 0.393 nan 8.380 nan 0.000 0.424 202 Y N 1.288 121.606 120.300 0.031 0.000 2.181 202 Y HA -0.082 4.492 4.550 0.039 0.000 0.288 202 Y C 2.206 178.144 175.900 0.063 0.000 1.146 202 Y CA 1.391 59.523 58.100 0.053 0.000 1.164 202 Y CB -0.188 38.318 38.460 0.076 0.000 0.982 202 Y HN 0.002 nan 8.280 nan 0.000 0.515 203 I N -0.806 119.734 120.570 -0.050 0.000 2.353 203 I HA -0.239 3.951 4.170 0.034 0.000 0.248 203 I C 2.516 178.578 176.117 -0.091 0.000 1.119 203 I CA 1.702 62.944 61.300 -0.097 0.000 1.417 203 I CB -0.393 37.689 38.000 0.136 0.000 1.078 203 I HN 0.229 nan 8.210 nan 0.000 0.421 204 T N 0.259 114.787 114.554 -0.043 0.000 2.995 204 T HA -0.030 4.340 4.350 0.034 0.000 0.269 204 T C 1.384 176.049 174.700 -0.058 0.000 1.091 204 T CA 1.206 63.286 62.100 -0.033 0.000 1.128 204 T CB -0.129 68.735 68.868 -0.006 0.000 0.891 204 T HN 0.247 nan 8.240 nan 0.000 0.492 205 N N 1.098 119.743 118.700 -0.091 0.000 2.205 205 N HA 0.124 4.884 4.740 0.034 0.000 0.201 205 N C 0.351 175.779 175.510 -0.137 0.000 1.128 205 N CA -0.099 52.901 53.050 -0.084 0.000 0.867 205 N CB 0.351 38.814 38.487 -0.039 0.000 0.996 205 N HN 0.640 nan 8.380 nan 0.000 0.503 206 R N 1.242 121.593 120.500 -0.249 0.000 2.531 206 R HA 0.319 4.679 4.340 0.034 0.000 0.273 206 R C 0.257 176.475 176.300 -0.136 0.000 1.070 206 R CA -0.560 55.379 56.100 -0.269 0.000 1.112 206 R CB 1.081 31.061 30.300 -0.533 0.000 1.049 206 R HN -0.074 nan 8.270 nan 0.000 0.508 207 K N 0.000 120.350 120.400 -0.083 0.000 2.780 207 K HA 0.000 4.340 4.320 0.034 0.000 0.191 207 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 207 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 207 K HN 0.000 nan 8.250 nan 0.000 0.543