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 1n8j_1_E DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVSPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFTHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVCPAKWK EGEATLAPSL DLVGKI 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 0.000 174.623 174.600 0.039 0.000 1.055 1 S CA 0.000 58.220 58.200 0.034 0.000 1.107 1 S CB 0.000 63.223 63.200 0.039 0.000 0.593 2 L N 1.991 123.257 121.223 0.073 0.000 2.591 2 L HA 0.376 4.716 4.340 0.000 0.000 0.228 2 L C 0.870 177.791 176.870 0.085 0.000 1.133 2 L CA -0.002 54.874 54.840 0.060 0.000 0.880 2 L CB -0.141 41.964 42.059 0.076 0.000 1.033 2 L HN 0.613 nan 8.230 nan 0.000 0.450 3 I N 1.273 121.902 120.570 0.097 0.000 2.775 3 I HA -0.165 4.005 4.170 0.000 0.000 0.290 3 I C 1.372 177.529 176.117 0.067 0.000 1.203 3 I CA 0.679 62.038 61.300 0.099 0.000 1.433 3 I CB -0.273 37.774 38.000 0.079 0.000 1.354 3 I HN 0.348 nan 8.210 nan 0.000 0.579 4 N N 2.980 121.724 118.700 0.073 0.000 2.741 4 N HA -0.200 4.540 4.740 0.000 0.000 0.250 4 N C -0.588 174.934 175.510 0.020 0.000 1.115 4 N CA 0.779 53.857 53.050 0.047 0.000 0.724 4 N CB -0.649 37.861 38.487 0.038 0.000 1.090 4 N HN 0.897 nan 8.380 nan 0.000 0.558 5 T N -2.305 112.256 114.554 0.011 0.000 2.942 5 T HA 0.475 4.825 4.350 0.000 0.000 0.289 5 T C -0.224 174.448 174.700 -0.047 0.000 1.044 5 T CA -0.894 61.189 62.100 -0.028 0.000 1.023 5 T CB 2.642 71.478 68.868 -0.053 0.000 1.123 5 T HN 0.263 nan 8.240 nan 0.000 0.512 6 K N 1.872 122.230 120.400 -0.070 0.000 2.172 6 K HA 0.455 4.775 4.320 0.000 0.000 0.276 6 K C 0.608 177.120 176.600 -0.146 0.000 1.013 6 K CA -1.062 55.177 56.287 -0.079 0.000 0.913 6 K CB 0.423 32.885 32.500 -0.064 0.000 1.055 6 K HN 0.734 nan 8.250 nan 0.000 0.461 7 I N 0.714 121.187 120.570 -0.161 0.000 2.813 7 I HA 0.072 4.242 4.170 0.000 0.000 0.287 7 I C -0.296 175.693 176.117 -0.213 0.000 1.196 7 I CA -0.259 60.854 61.300 -0.312 0.000 1.421 7 I CB 0.473 38.336 38.000 -0.228 0.000 1.365 7 I HN 0.452 nan 8.210 nan 0.000 0.591 8 K N 5.294 125.527 120.400 -0.277 0.000 2.107 8 K HA 0.419 4.739 4.320 0.000 0.000 0.251 8 K C -2.230 174.374 176.600 0.006 0.000 1.012 8 K CA -1.483 54.722 56.287 -0.136 0.000 0.920 8 K CB 0.248 32.651 32.500 -0.161 0.000 1.033 8 K HN 0.551 nan 8.250 nan 0.000 0.478 9 P HA 0.057 nan 4.420 nan 0.000 0.271 9 P C -1.033 176.326 177.300 0.099 0.000 1.218 9 P CA 0.098 63.187 63.100 -0.019 0.000 0.780 9 P CB 0.249 31.912 31.700 -0.063 0.000 0.901 10 F N -1.350 118.583 119.950 -0.029 0.000 2.686 10 F HA 0.735 5.262 4.527 0.000 0.000 0.311 10 F C -1.341 174.457 175.800 -0.002 0.000 1.128 10 F CA -1.269 56.726 58.000 -0.008 0.000 0.946 10 F CB 2.076 41.089 39.000 0.020 0.000 1.336 10 F HN 0.217 nan 8.300 nan 0.000 0.457 11 K N 2.314 122.825 120.400 0.185 0.000 2.652 11 K HA 0.530 4.850 4.320 0.000 0.000 0.249 11 K C -2.189 174.500 176.600 0.148 0.000 0.986 11 K CA -0.511 55.817 56.287 0.068 0.000 0.867 11 K CB 1.317 33.812 32.500 -0.009 0.000 1.201 11 K HN 0.937 nan 8.250 nan 0.000 0.450 12 N N 1.633 120.436 118.700 0.172 0.000 2.284 12 N HA 0.255 4.995 4.740 0.000 0.000 0.289 12 N C -1.566 173.941 175.510 -0.004 0.000 1.179 12 N CA -0.848 52.258 53.050 0.094 0.000 0.774 12 N CB 1.743 40.322 38.487 0.153 0.000 1.548 12 N HN 0.354 nan 8.380 nan 0.000 0.473 13 Q N 0.747 120.449 119.800 -0.164 0.000 2.293 13 Q HA 0.713 5.053 4.340 0.000 0.000 0.251 13 Q C -0.747 175.146 176.000 -0.178 0.000 0.930 13 Q CA -0.311 55.273 55.803 -0.364 0.000 0.893 13 Q CB 1.569 29.664 28.738 -1.072 0.000 1.215 13 Q HN 0.705 nan 8.270 nan 0.000 0.425 14 A N 2.100 124.914 122.820 -0.009 0.000 2.527 14 A HA 0.734 5.054 4.320 0.000 0.000 0.293 14 A C -1.685 176.131 177.584 0.387 0.000 1.117 14 A CA -0.655 51.514 52.037 0.219 0.000 0.723 14 A CB 1.333 20.457 19.000 0.206 0.000 1.313 14 A HN 0.583 nan 8.150 nan 0.000 0.411 15 F N 0.933 121.071 119.950 0.314 0.000 2.458 15 F HA 0.719 5.246 4.527 0.000 0.000 0.336 15 F C -0.089 175.749 175.800 0.063 0.000 1.114 15 F CA -0.341 57.832 58.000 0.289 0.000 0.987 15 F CB 1.342 40.537 39.000 0.326 0.000 1.130 15 F HN 0.520 nan 8.300 nan 0.000 0.458 16 K N 5.609 125.517 120.400 -0.821 0.000 2.656 16 K HA 0.236 4.556 4.320 0.000 0.000 0.253 16 K C -1.095 175.036 176.600 -0.782 0.000 1.002 16 K CA -0.551 55.340 56.287 -0.660 0.000 0.880 16 K CB 0.573 32.915 32.500 -0.262 0.000 1.232 16 K HN 0.810 nan 8.250 nan 0.000 0.456 17 N N 3.114 121.340 118.700 -0.790 0.000 2.641 17 N HA -0.211 4.529 4.740 0.000 0.000 0.267 17 N C 0.558 175.776 175.510 -0.486 0.000 1.087 17 N CA 1.608 54.362 53.050 -0.494 0.000 0.731 17 N CB -1.080 37.245 38.487 -0.270 0.000 0.886 17 N HN 1.150 nan 8.380 nan 0.000 0.547 18 G N -0.563 107.887 108.800 -0.584 0.000 2.328 18 G HA2 -0.363 3.597 3.960 0.000 0.000 0.256 18 G HA3 -0.363 3.597 3.960 0.000 0.000 0.256 18 G C -0.020 174.692 174.900 -0.314 0.000 1.014 18 G CA 1.268 46.236 45.100 -0.221 0.000 0.620 18 G HN 0.878 nan 8.290 nan 0.000 0.530 19 E N -0.599 119.273 120.200 -0.545 0.000 2.378 19 E HA 0.739 5.089 4.350 0.000 0.000 0.265 19 E C -1.102 175.333 176.600 -0.275 0.000 0.932 19 E CA -1.421 54.749 56.400 -0.384 0.000 0.795 19 E CB 1.138 30.723 29.700 -0.192 0.000 1.296 19 E HN 0.019 nan 8.360 nan 0.000 0.438 20 F N 1.200 121.185 119.950 0.059 0.000 2.404 20 F HA 0.473 5.000 4.527 -0.000 0.000 0.345 20 F C 0.458 176.272 175.800 0.023 0.000 1.110 20 F CA -0.971 57.091 58.000 0.103 0.000 1.130 20 F CB 0.751 39.867 39.000 0.193 0.000 1.129 20 F HN 0.453 nan 8.300 nan 0.000 0.500 21 I N -1.189 119.505 120.570 0.208 0.000 3.264 21 I HA 0.679 4.849 4.170 0.000 0.000 0.315 21 I C -1.333 174.816 176.117 0.053 0.000 1.154 21 I CA -1.140 60.218 61.300 0.097 0.000 0.962 21 I CB 2.529 40.567 38.000 0.063 0.000 1.265 21 I HN 0.473 nan 8.210 nan 0.000 0.463 22 E N 1.724 121.947 120.200 0.037 0.000 2.176 22 E HA 0.641 4.991 4.350 0.000 0.000 0.267 22 E C -1.776 174.850 176.600 0.043 0.000 0.893 22 E CA -0.745 55.665 56.400 0.017 0.000 0.761 22 E CB 2.190 31.885 29.700 -0.007 0.000 1.133 22 E HN 0.549 nan 8.360 nan 0.000 0.409 23 V N 3.528 123.488 119.914 0.076 0.000 2.581 23 V HA 0.588 4.708 4.120 0.000 0.000 0.303 23 V C 0.141 176.213 176.094 -0.038 0.000 1.041 23 V CA -0.436 61.923 62.300 0.098 0.000 0.907 23 V CB 1.669 33.634 31.823 0.237 0.000 0.994 23 V HN 0.938 nan 8.190 nan 0.000 0.442 24 T N -0.864 113.508 114.554 -0.303 0.000 2.812 24 T HA 0.373 4.723 4.350 0.000 0.000 0.294 24 T C 0.787 174.886 174.700 -1.002 0.000 1.159 24 T CA -0.194 61.433 62.100 -0.788 0.000 1.008 24 T CB 1.872 70.506 68.868 -0.390 0.000 1.289 24 T HN 0.660 nan 8.240 nan 0.000 0.514 25 E N 1.073 120.625 120.200 -1.079 0.000 2.118 25 E HA -0.226 4.124 4.350 0.000 0.000 0.195 25 E C 1.343 177.828 176.600 -0.192 0.000 0.992 25 E CA 1.352 57.464 56.400 -0.481 0.000 0.804 25 E CB -0.555 28.991 29.700 -0.255 0.000 0.741 25 E HN 0.638 nan 8.360 nan 0.000 0.458 26 K N 1.431 121.715 120.400 -0.194 0.000 2.127 26 K HA -0.152 4.168 4.320 0.000 0.000 0.208 26 K C 1.767 178.346 176.600 -0.036 0.000 1.047 26 K CA 1.748 57.980 56.287 -0.093 0.000 0.927 26 K CB -0.291 32.156 32.500 -0.089 0.000 0.716 26 K HN 0.270 nan 8.250 nan 0.000 0.450 27 D N -0.324 120.056 120.400 -0.034 0.000 2.310 27 D HA -0.078 4.562 4.640 0.000 0.000 0.212 27 D C 1.488 177.870 176.300 0.137 0.000 0.965 27 D CA 1.622 55.659 54.000 0.061 0.000 0.879 27 D CB 0.028 40.888 40.800 0.100 0.000 0.921 27 D HN 0.493 nan 8.370 nan 0.000 0.510 28 T N -2.231 112.395 114.554 0.120 0.000 3.037 28 T HA 0.051 4.401 4.350 0.000 0.000 0.251 28 T C 0.810 175.573 174.700 0.106 0.000 1.079 28 T CA -0.251 61.960 62.100 0.186 0.000 1.067 28 T CB 0.203 69.235 68.868 0.274 0.000 0.948 28 T HN -0.083 nan 8.240 nan 0.000 0.496 29 E N 1.173 121.404 120.200 0.052 0.000 2.465 29 E HA 0.392 4.742 4.350 0.000 0.000 0.260 29 E C 1.263 177.867 176.600 0.007 0.000 0.980 29 E CA 0.847 57.254 56.400 0.012 0.000 0.927 29 E CB 0.053 29.750 29.700 -0.005 0.000 0.934 29 E HN 0.517 nan 8.360 nan 0.000 0.459 30 G N 3.037 111.821 108.800 -0.026 0.000 2.184 30 G HA2 -0.315 3.645 3.960 0.000 0.000 0.264 30 G HA3 -0.315 3.645 3.960 0.000 0.000 0.264 30 G C 0.257 175.150 174.900 -0.010 0.000 0.975 30 G CA 0.275 45.361 45.100 -0.023 0.000 0.642 30 G HN 0.454 nan 8.290 nan 0.000 0.536 31 R N -1.792 118.704 120.500 -0.007 0.000 2.930 31 R HA 0.604 4.944 4.340 0.000 0.000 0.257 31 R C -1.009 175.278 176.300 -0.022 0.000 1.107 31 R CA -0.917 55.215 56.100 0.053 0.000 0.999 31 R CB 0.910 31.283 30.300 0.122 0.000 1.209 31 R HN 0.100 nan 8.270 nan 0.000 0.486 32 W N 0.299 121.661 121.300 0.102 0.000 2.417 32 W HA 0.376 5.036 4.660 -0.000 0.000 0.317 32 W C -0.220 176.389 176.519 0.150 0.000 1.121 32 W CA 0.123 57.541 57.345 0.122 0.000 1.208 32 W CB 1.805 31.320 29.460 0.091 0.000 1.253 32 W HN 0.299 nan 8.180 nan 0.000 0.533 33 S N 1.433 117.370 115.700 0.396 0.000 2.542 33 S HA 0.696 5.166 4.470 0.000 0.000 0.293 33 S C -1.243 173.582 174.600 0.375 0.000 1.089 33 S CA -0.861 57.557 58.200 0.363 0.000 0.961 33 S CB 1.879 65.339 63.200 0.434 0.000 1.062 33 S HN 0.138 nan 8.310 nan 0.000 0.483 34 V N 2.984 123.036 119.914 0.231 0.000 2.409 34 V HA 0.442 4.562 4.120 0.000 0.000 0.290 34 V C -1.458 174.724 176.094 0.146 0.000 1.017 34 V CA -0.493 61.954 62.300 0.246 0.000 0.841 34 V CB 0.674 32.584 31.823 0.144 0.000 1.003 34 V HN 0.822 nan 8.190 nan 0.000 0.426 35 F N 5.080 125.157 119.950 0.212 0.000 2.371 35 F HA 0.471 4.998 4.527 -0.000 0.000 0.363 35 F C -0.137 175.740 175.800 0.128 0.000 1.122 35 F CA -0.466 57.542 58.000 0.013 0.000 1.129 35 F CB 1.045 39.832 39.000 -0.355 0.000 1.173 35 F HN 0.426 nan 8.300 nan 0.000 0.489 36 F N 5.477 125.417 119.950 -0.017 0.000 2.293 36 F HA 0.471 4.998 4.527 -0.000 0.000 0.370 36 F C -0.943 174.903 175.800 0.077 0.000 1.090 36 F CA -1.020 57.016 58.000 0.060 0.000 1.133 36 F CB 0.027 38.998 39.000 -0.049 0.000 1.360 36 F HN 0.167 nan 8.300 nan 0.000 0.489 37 F N 5.434 125.376 119.950 -0.014 0.000 2.384 37 F HA 0.428 4.955 4.527 -0.000 0.000 0.338 37 F C -0.332 175.513 175.800 0.074 0.000 1.103 37 F CA -0.423 57.603 58.000 0.045 0.000 1.157 37 F CB 0.743 39.744 39.000 0.001 0.000 1.167 37 F HN 0.413 nan 8.300 nan 0.000 0.529 38 Y N 0.732 121.146 120.300 0.190 0.000 2.597 38 Y HA 0.531 5.081 4.550 -0.000 0.000 0.340 38 Y C -2.740 173.251 175.900 0.151 0.000 1.097 38 Y CA -2.723 55.462 58.100 0.143 0.000 1.037 38 Y CB 0.925 39.505 38.460 0.200 0.000 1.305 38 Y HN 0.211 nan 8.280 nan 0.000 0.463 39 P HA 0.058 nan 4.420 nan 0.000 0.213 39 P C -0.395 176.885 177.300 -0.033 0.000 1.170 39 P CA 2.342 65.467 63.100 0.043 0.000 0.893 39 P CB 0.208 31.965 31.700 0.094 0.000 0.784 40 A N -1.689 121.169 122.820 0.063 0.000 2.604 40 A HA 0.461 4.781 4.320 0.000 0.000 0.295 40 A C -1.438 176.105 177.584 -0.068 0.000 1.067 40 A CA -0.602 51.421 52.037 -0.023 0.000 0.683 40 A CB 0.528 19.501 19.000 -0.045 0.000 1.281 40 A HN -0.150 nan 8.150 nan 0.000 0.407 41 D N -0.130 120.073 120.400 -0.328 0.000 2.360 41 D HA 0.531 5.171 4.640 0.000 0.000 0.242 41 D C 0.286 175.792 176.300 -1.322 0.000 1.184 41 D CA 0.592 53.784 54.000 -1.347 0.000 0.930 41 D CB -0.164 39.892 40.800 -1.239 0.000 1.161 41 D HN 0.550 nan 8.370 nan 0.000 0.447 42 F N -2.298 116.497 119.950 -1.925 0.000 3.057 42 F HA -0.285 4.242 4.527 0.000 0.000 0.287 42 F C 0.988 176.478 175.800 -0.517 0.000 0.834 42 F CA 0.433 57.939 58.000 -0.823 0.000 1.147 42 F CB -2.206 36.459 39.000 -0.558 0.000 1.245 42 F HN 0.316 nan 8.300 nan 0.000 0.509 43 T N -3.423 110.907 114.554 -0.374 0.000 2.797 43 T HA 0.703 5.053 4.350 0.000 0.000 0.267 43 T C 0.774 175.085 174.700 -0.648 0.000 0.986 43 T CA -0.112 61.556 62.100 -0.721 0.000 0.999 43 T CB 0.786 69.425 68.868 -0.381 0.000 1.508 43 T HN -0.066 nan 8.240 nan 0.000 0.595 44 F N -0.816 119.241 119.950 0.179 0.000 2.298 44 F HA 0.279 4.806 4.527 0.000 0.000 0.282 44 F C 2.643 178.535 175.800 0.152 0.000 1.045 44 F CA -0.174 57.922 58.000 0.159 0.000 1.280 44 F CB -1.183 37.885 39.000 0.114 0.000 1.114 44 F HN 0.239 nan 8.300 nan 0.000 0.546 45 V N -0.189 119.916 119.914 0.320 0.000 2.307 45 V HA -0.219 3.901 4.120 0.000 0.000 0.245 45 V C 2.380 178.592 176.094 0.196 0.000 1.045 45 V CA 2.114 64.551 62.300 0.228 0.000 1.024 45 V CB -0.930 31.016 31.823 0.206 0.000 0.651 45 V HN 0.323 nan 8.190 nan 0.000 0.449 46 S N 0.228 116.059 115.700 0.217 0.000 2.372 46 S HA -0.185 4.285 4.470 0.000 0.000 0.227 46 S C 0.018 174.686 174.600 0.115 0.000 1.044 46 S CA 2.390 60.718 58.200 0.212 0.000 1.050 46 S CB -1.472 61.918 63.200 0.317 0.000 0.901 46 S HN 0.500 nan 8.310 nan 0.000 0.447 47 P HA -0.127 nan 4.420 nan 0.000 0.215 47 P C 1.972 179.232 177.300 -0.066 0.000 1.157 47 P CA 1.939 65.005 63.100 -0.057 0.000 0.874 47 P CB -0.481 31.245 31.700 0.045 0.000 0.790 48 T N -2.829 111.742 114.554 0.029 0.000 2.833 48 T HA -0.156 4.194 4.350 0.000 0.000 0.269 48 T C 1.669 176.383 174.700 0.023 0.000 1.054 48 T CA 1.260 63.376 62.100 0.027 0.000 1.135 48 T CB -0.884 68.025 68.868 0.069 0.000 0.869 48 T HN 0.213 nan 8.240 nan 0.000 0.466 49 E N 1.012 121.252 120.200 0.067 0.000 2.046 49 E HA 0.079 4.429 4.350 0.000 0.000 0.190 49 E C 2.314 178.864 176.600 -0.082 0.000 0.982 49 E CA 0.931 57.396 56.400 0.107 0.000 0.800 49 E CB -0.291 29.622 29.700 0.355 0.000 0.756 49 E HN 0.451 nan 8.360 nan 0.000 0.449 50 L N 0.563 121.715 121.223 -0.118 0.000 2.079 50 L HA -0.128 4.212 4.340 0.000 0.000 0.210 50 L C 2.561 179.329 176.870 -0.170 0.000 1.081 50 L CA 1.248 55.950 54.840 -0.230 0.000 0.752 50 L CB -0.653 41.234 42.059 -0.287 0.000 0.896 50 L HN 0.245 nan 8.230 nan 0.000 0.433 51 G N -0.516 108.189 108.800 -0.157 0.000 2.408 51 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 51 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 51 G C 1.246 176.113 174.900 -0.055 0.000 1.150 51 G CA 0.885 45.911 45.100 -0.123 0.000 0.776 51 G HN 0.350 nan 8.290 nan 0.000 0.542 52 D N 0.433 120.808 120.400 -0.042 0.000 2.117 52 D HA -0.117 4.523 4.640 0.000 0.000 0.197 52 D C 2.590 178.911 176.300 0.036 0.000 0.987 52 D CA 0.972 54.983 54.000 0.019 0.000 0.829 52 D CB -0.312 40.487 40.800 -0.002 0.000 0.961 52 D HN 0.156 nan 8.370 nan 0.000 0.460 53 V N 0.748 120.585 119.914 -0.129 0.000 2.515 53 V HA -0.162 3.958 4.120 0.000 0.000 0.250 53 V C 2.599 178.741 176.094 0.079 0.000 1.058 53 V CA 1.590 63.788 62.300 -0.169 0.000 1.064 53 V CB -0.845 30.643 31.823 -0.558 0.000 0.675 53 V HN 0.324 nan 8.190 nan 0.000 0.461 54 A N -0.023 122.861 122.820 0.107 0.000 1.873 54 A HA -0.235 4.085 4.320 0.000 0.000 0.215 54 A C 1.980 179.633 177.584 0.114 0.000 1.186 54 A CA 1.842 53.945 52.037 0.109 0.000 0.616 54 A CB -0.617 18.343 19.000 -0.067 0.000 0.823 54 A HN 0.515 nan 8.150 nan 0.000 0.442 55 D N -0.559 119.891 120.400 0.084 0.000 2.265 55 D HA -0.135 4.505 4.640 0.000 0.000 0.208 55 D C 1.043 177.320 176.300 -0.038 0.000 0.977 55 D CA 1.140 55.151 54.000 0.018 0.000 0.871 55 D CB -0.370 40.431 40.800 0.002 0.000 0.925 55 D HN 0.694 nan 8.370 nan 0.000 0.485 56 H N -1.580 117.512 119.070 0.037 0.000 2.594 56 H HA 0.014 4.570 4.556 0.000 0.000 0.279 56 H C 1.034 176.411 175.328 0.081 0.000 1.042 56 H CA -0.277 55.791 56.048 0.033 0.000 1.177 56 H CB 0.421 30.185 29.762 0.004 0.000 1.524 56 H HN 0.104 nan 8.280 nan 0.000 0.537 57 Y N 2.524 122.867 120.300 0.072 0.000 2.224 57 Y HA -0.189 4.361 4.550 0.000 0.000 0.289 57 Y C 2.208 178.118 175.900 0.016 0.000 1.146 57 Y CA 1.177 59.306 58.100 0.050 0.000 1.182 57 Y CB 0.220 38.730 38.460 0.084 0.000 0.983 57 Y HN 0.127 nan 8.280 nan 0.000 0.524 58 E N 0.145 120.340 120.200 -0.008 0.000 2.023 58 E HA -0.275 4.075 4.350 0.000 0.000 0.196 58 E C 2.156 178.691 176.600 -0.109 0.000 1.003 58 E CA 1.511 57.856 56.400 -0.091 0.000 0.809 58 E CB -0.483 29.189 29.700 -0.046 0.000 0.755 58 E HN 0.623 nan 8.360 nan 0.000 0.449 59 E N 0.644 120.810 120.200 -0.056 0.000 2.070 59 E HA -0.200 4.150 4.350 0.000 0.000 0.197 59 E C 2.372 178.936 176.600 -0.060 0.000 1.004 59 E CA 0.959 57.336 56.400 -0.039 0.000 0.805 59 E CB -0.082 29.625 29.700 0.012 0.000 0.744 59 E HN 0.145 nan 8.360 nan 0.000 0.451 60 L N 0.515 121.697 121.223 -0.069 0.000 2.046 60 L HA -0.220 4.120 4.340 0.000 0.000 0.208 60 L C 2.828 179.588 176.870 -0.183 0.000 1.077 60 L CA 0.964 55.744 54.840 -0.100 0.000 0.747 60 L CB -0.404 41.619 42.059 -0.060 0.000 0.896 60 L HN 0.173 nan 8.230 nan 0.000 0.432 61 Q N 0.374 119.976 119.800 -0.329 0.000 2.084 61 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 61 Q C 2.198 178.103 176.000 -0.158 0.000 0.978 61 Q CA 1.445 57.056 55.803 -0.321 0.000 0.844 61 Q CB -0.160 28.312 28.738 -0.443 0.000 0.898 61 Q HN 0.492 nan 8.270 nan 0.000 0.426 62 K N 0.295 120.620 120.400 -0.126 0.000 2.280 62 K HA -0.030 4.290 4.320 0.000 0.000 0.202 62 K C 1.910 178.478 176.600 -0.055 0.000 1.047 62 K CA 0.547 56.790 56.287 -0.074 0.000 0.942 62 K CB 0.043 32.507 32.500 -0.060 0.000 0.739 62 K HN 0.159 nan 8.250 nan 0.000 0.457 63 L N -0.467 120.716 121.223 -0.067 0.000 2.591 63 L HA 0.090 4.430 4.340 0.000 0.000 0.228 63 L C 0.974 177.818 176.870 -0.042 0.000 1.133 63 L CA 0.289 55.090 54.840 -0.066 0.000 0.880 63 L CB 0.097 42.101 42.059 -0.091 0.000 1.033 63 L HN 0.407 nan 8.230 nan 0.000 0.450 64 G N 0.454 109.246 108.800 -0.014 0.000 2.137 64 G HA2 -0.229 3.731 3.960 0.000 0.000 0.237 64 G HA3 -0.229 3.731 3.960 0.000 0.000 0.237 64 G C 0.021 175.000 174.900 0.130 0.000 1.002 64 G CA -0.006 45.132 45.100 0.064 0.000 0.702 64 G HN 0.106 nan 8.290 nan 0.000 0.515 65 V N 1.347 121.294 119.914 0.054 0.000 2.370 65 V HA 0.463 4.583 4.120 0.000 0.000 0.279 65 V C -0.148 175.962 176.094 0.027 0.000 1.029 65 V CA -0.979 61.388 62.300 0.112 0.000 0.870 65 V CB 1.633 33.501 31.823 0.075 0.000 0.984 65 V HN 0.251 nan 8.190 nan 0.000 0.451 66 D N 3.196 123.630 120.400 0.057 0.000 2.225 66 D HA 0.518 5.158 4.640 0.000 0.000 0.249 66 D C -0.481 175.711 176.300 -0.180 0.000 1.052 66 D CA -0.119 53.837 54.000 -0.072 0.000 0.909 66 D CB 2.404 43.124 40.800 -0.134 0.000 1.186 66 D HN 0.256 nan 8.370 nan 0.000 0.431 67 V N 2.489 122.229 119.914 -0.289 0.000 2.487 67 V HA 0.308 4.428 4.120 0.000 0.000 0.298 67 V C -1.098 174.546 176.094 -0.750 0.000 1.028 67 V CA -0.726 61.295 62.300 -0.464 0.000 0.860 67 V CB 0.917 32.406 31.823 -0.557 0.000 0.991 67 V HN 0.379 nan 8.190 nan 0.000 0.427 68 Y N 2.316 122.375 120.300 -0.403 0.000 2.331 68 Y HA 0.553 5.103 4.550 -0.000 0.000 0.334 68 Y C 0.613 176.347 175.900 -0.278 0.000 0.960 68 Y CA -0.717 57.175 58.100 -0.347 0.000 1.130 68 Y CB 2.032 40.167 38.460 -0.541 0.000 1.164 68 Y HN 0.652 nan 8.280 nan 0.000 0.458 69 S N 1.963 117.675 115.700 0.021 0.000 2.585 69 S HA 0.868 5.338 4.470 0.000 0.000 0.277 69 S C -0.749 173.925 174.600 0.124 0.000 1.241 69 S CA -0.619 57.679 58.200 0.164 0.000 1.041 69 S CB 1.495 64.870 63.200 0.293 0.000 0.987 69 S HN 0.367 nan 8.310 nan 0.000 0.512 70 V N 1.948 121.878 119.914 0.027 0.000 2.760 70 V HA 0.842 4.962 4.120 0.000 0.000 0.309 70 V C -0.172 175.748 176.094 -0.289 0.000 1.077 70 V CA -0.486 61.692 62.300 -0.202 0.000 0.910 70 V CB 1.500 32.879 31.823 -0.739 0.000 1.008 70 V HN 1.228 nan 8.190 nan 0.000 0.424 71 S N 1.111 116.667 115.700 -0.239 0.000 2.638 71 S HA 0.479 4.949 4.470 0.000 0.000 0.274 71 S C 0.445 175.005 174.600 -0.067 0.000 1.157 71 S CA 0.137 58.110 58.200 -0.378 0.000 0.826 71 S CB 1.986 64.679 63.200 -0.845 0.000 1.139 71 S HN 1.097 nan 8.310 nan 0.000 0.474 72 T N -1.144 113.375 114.554 -0.058 0.000 3.252 72 T HA 0.210 4.560 4.350 0.000 0.000 0.250 72 T C 0.009 174.698 174.700 -0.019 0.000 1.123 72 T CA -0.076 62.020 62.100 -0.007 0.000 1.006 72 T CB -0.746 68.124 68.868 0.003 0.000 0.992 72 T HN 0.563 nan 8.240 nan 0.000 0.547 73 D N 2.919 123.297 120.400 -0.036 0.000 2.377 73 D HA 0.237 4.877 4.640 0.000 0.000 0.245 73 D C 0.893 177.083 176.300 -0.183 0.000 1.196 73 D CA 0.086 54.035 54.000 -0.087 0.000 0.962 73 D CB 1.281 42.027 40.800 -0.090 0.000 1.127 73 D HN 0.458 nan 8.370 nan 0.000 0.471 74 T N -1.956 112.488 114.554 -0.184 0.000 2.816 74 T HA 0.063 4.413 4.350 0.000 0.000 0.282 74 T C 1.459 175.891 174.700 -0.447 0.000 0.993 74 T CA -0.438 61.559 62.100 -0.171 0.000 0.994 74 T CB 0.649 69.512 68.868 -0.009 0.000 1.025 74 T HN 0.438 nan 8.240 nan 0.000 0.529 75 H N -0.132 118.620 119.070 -0.530 0.000 2.495 75 H HA 0.051 4.607 4.556 0.000 0.000 0.287 75 H C 1.583 176.763 175.328 -0.247 0.000 1.033 75 H CA 0.689 56.507 56.048 -0.383 0.000 1.307 75 H CB -0.917 28.620 29.762 -0.374 0.000 1.401 75 H HN 0.667 nan 8.280 nan 0.000 0.555 76 F N 1.950 121.556 119.950 -0.572 0.000 2.113 76 F HA -0.125 4.402 4.527 0.000 0.000 0.297 76 F C 2.694 178.458 175.800 -0.061 0.000 1.103 76 F CA 1.461 59.300 58.000 -0.270 0.000 1.248 76 F CB -0.478 38.341 39.000 -0.301 0.000 0.999 76 F HN 0.096 nan 8.300 nan 0.000 0.475 77 T N -1.492 113.113 114.554 0.085 0.000 2.746 77 T HA -0.215 4.135 4.350 0.000 0.000 0.267 77 T C 1.530 176.310 174.700 0.132 0.000 1.039 77 T CA 1.781 63.951 62.100 0.117 0.000 1.142 77 T CB -0.673 68.216 68.868 0.036 0.000 0.866 77 T HN 0.430 nan 8.240 nan 0.000 0.444 78 H N 0.584 119.709 119.070 0.093 0.000 2.352 78 H HA -0.049 4.507 4.556 0.000 0.000 0.299 78 H C 2.540 177.774 175.328 -0.157 0.000 1.097 78 H CA 1.354 57.461 56.048 0.099 0.000 1.311 78 H CB 0.050 29.928 29.762 0.193 0.000 1.377 78 H HN 0.263 nan 8.280 nan 0.000 0.504 79 K N 1.103 121.360 120.400 -0.238 0.000 2.026 79 K HA -0.123 4.197 4.320 0.000 0.000 0.208 79 K C 2.438 178.927 176.600 -0.185 0.000 1.048 79 K CA 1.124 56.962 56.287 -0.749 0.000 0.929 79 K CB -0.143 32.127 32.500 -0.384 0.000 0.713 79 K HN 0.228 nan 8.250 nan 0.000 0.439 80 A N 0.356 123.225 122.820 0.081 0.000 1.972 80 A HA -0.171 4.149 4.320 0.000 0.000 0.219 80 A C 1.840 179.647 177.584 0.371 0.000 1.169 80 A CA 1.250 53.423 52.037 0.227 0.000 0.635 80 A CB -0.902 18.283 19.000 0.309 0.000 0.810 80 A HN 0.722 nan 8.150 nan 0.000 0.446 81 W N -0.129 121.203 121.300 0.054 0.000 2.436 81 W HA -0.064 4.596 4.660 0.000 0.000 0.284 81 W C 1.978 178.475 176.519 -0.036 0.000 1.225 81 W CA 1.364 58.651 57.345 -0.097 0.000 1.271 81 W CB -0.591 28.547 29.460 -0.537 0.000 1.114 81 W HN 0.618 nan 8.180 nan 0.000 0.559 82 H N -0.666 118.381 119.070 -0.039 0.000 2.559 82 H HA -0.004 4.552 4.556 0.000 0.000 0.273 82 H C 1.372 176.657 175.328 -0.072 0.000 1.000 82 H CA 1.484 57.441 56.048 -0.151 0.000 1.195 82 H CB 0.318 29.972 29.762 -0.181 0.000 1.368 82 H HN 0.038 nan 8.280 nan 0.000 0.592 83 S N -0.683 115.039 115.700 0.036 0.000 2.510 83 S HA -0.072 4.398 4.470 0.000 0.000 0.230 83 S C 2.096 176.712 174.600 0.026 0.000 1.066 83 S CA 0.555 58.774 58.200 0.031 0.000 0.941 83 S CB 0.230 63.477 63.200 0.078 0.000 0.829 83 S HN 0.509 nan 8.310 nan 0.000 0.530 84 S N 0.719 116.485 115.700 0.111 0.000 2.603 84 S HA 0.212 4.682 4.470 0.000 0.000 0.220 84 S C 0.580 175.238 174.600 0.098 0.000 0.967 84 S CA -0.231 58.045 58.200 0.127 0.000 0.920 84 S CB 0.050 63.379 63.200 0.215 0.000 0.773 84 S HN 0.200 nan 8.310 nan 0.000 0.529 85 S N 0.639 116.339 115.700 0.000 0.000 2.478 85 S HA 0.366 4.836 4.470 0.000 0.000 0.312 85 S C 0.771 175.255 174.600 -0.193 0.000 1.094 85 S CA -0.648 57.496 58.200 -0.093 0.000 1.081 85 S CB 1.100 64.146 63.200 -0.258 0.000 1.007 85 S HN 0.192 nan 8.310 nan 0.000 0.475 86 E N 2.625 122.745 120.200 -0.133 0.000 2.077 86 E HA -0.114 4.236 4.350 0.000 0.000 0.193 86 E C 2.132 178.611 176.600 -0.201 0.000 0.989 86 E CA 1.988 58.301 56.400 -0.145 0.000 0.800 86 E CB -0.751 28.897 29.700 -0.085 0.000 0.746 86 E HN 0.934 nan 8.360 nan 0.000 0.452 87 T N 0.220 114.651 114.554 -0.205 0.000 2.708 87 T HA -0.099 4.251 4.350 0.000 0.000 0.266 87 T C 2.023 176.510 174.700 -0.356 0.000 1.037 87 T CA 0.859 62.817 62.100 -0.236 0.000 1.146 87 T CB -0.262 68.486 68.868 -0.200 0.000 0.865 87 T HN -0.036 nan 8.240 nan 0.000 0.435 88 I N 2.685 122.948 120.570 -0.511 0.000 2.286 88 I HA -0.052 4.118 4.170 0.000 0.000 0.248 88 I C 3.161 178.919 176.117 -0.599 0.000 1.115 88 I CA 1.156 62.073 61.300 -0.639 0.000 1.392 88 I CB -1.838 35.585 38.000 -0.961 0.000 1.065 88 I HN 0.396 nan 8.210 nan 0.000 0.418 89 A N 1.943 124.363 122.820 -0.667 0.000 1.978 89 A HA -0.221 4.099 4.320 0.000 0.000 0.220 89 A C 2.139 179.440 177.584 -0.471 0.000 1.170 89 A CA 1.805 53.320 52.037 -0.870 0.000 0.636 89 A CB -0.678 18.034 19.000 -0.480 0.000 0.810 89 A HN 0.633 nan 8.150 nan 0.000 0.448 90 K N -0.420 119.794 120.400 -0.310 0.000 2.551 90 K HA 0.212 4.532 4.320 0.000 0.000 0.192 90 K C -0.053 176.419 176.600 -0.214 0.000 1.027 90 K CA 0.019 56.187 56.287 -0.197 0.000 1.059 90 K CB -0.348 32.057 32.500 -0.158 0.000 0.831 90 K HN 0.434 nan 8.250 nan 0.000 0.508 91 I N 2.232 122.646 120.570 -0.261 0.000 2.441 91 I HA 0.030 4.200 4.170 0.000 0.000 0.287 91 I C 0.538 176.396 176.117 -0.432 0.000 1.049 91 I CA -0.161 60.824 61.300 -0.525 0.000 1.381 91 I CB 1.179 38.787 38.000 -0.653 0.000 1.409 91 I HN 0.166 nan 8.210 nan 0.000 0.523 92 K N 5.517 125.516 120.400 -0.669 0.000 2.483 92 K HA 0.151 4.471 4.320 0.000 0.000 0.206 92 K C -0.786 175.494 176.600 -0.533 0.000 1.086 92 K CA -0.277 55.751 56.287 -0.432 0.000 1.052 92 K CB 0.537 32.939 32.500 -0.164 0.000 0.904 92 K HN 0.508 nan 8.250 nan 0.000 0.557 93 Y N -0.526 119.383 120.300 -0.653 0.000 2.545 93 Y HA 0.716 5.266 4.550 0.000 0.000 0.324 93 Y C 0.173 175.863 175.900 -0.349 0.000 1.220 93 Y CA -2.367 55.348 58.100 -0.641 0.000 1.290 93 Y CB 0.222 38.112 38.460 -0.949 0.000 1.355 93 Y HN -0.153 nan 8.280 nan 0.000 0.516 94 A N 2.232 125.055 122.820 0.005 0.000 2.450 94 A HA 0.455 4.775 4.320 0.000 0.000 0.255 94 A C -0.415 177.273 177.584 0.174 0.000 1.096 94 A CA -0.505 51.567 52.037 0.059 0.000 0.778 94 A CB -0.495 18.583 19.000 0.130 0.000 1.031 94 A HN 0.794 nan 8.150 nan 0.000 0.494 95 M N 3.950 123.645 119.600 0.159 0.000 2.103 95 M HA 0.308 4.788 4.480 0.000 0.000 0.350 95 M C -0.788 175.648 176.300 0.227 0.000 1.100 95 M CA 0.194 55.566 55.300 0.120 0.000 1.042 95 M CB 0.502 33.108 32.600 0.011 0.000 1.368 95 M HN 0.537 nan 8.290 nan 0.000 0.404 96 I N 2.060 122.756 120.570 0.210 0.000 2.529 96 I HA 0.286 4.456 4.170 0.000 0.000 0.284 96 I C 0.975 177.335 176.117 0.405 0.000 1.082 96 I CA -0.186 61.264 61.300 0.251 0.000 1.406 96 I CB 0.966 39.041 38.000 0.124 0.000 1.405 96 I HN 0.648 nan 8.210 nan 0.000 0.548 97 G N 3.181 112.174 108.800 0.323 0.000 2.356 97 G HA2 0.382 4.342 3.960 0.000 0.000 0.322 97 G HA3 0.382 4.342 3.960 0.000 0.000 0.322 97 G C -0.873 174.079 174.900 0.088 0.000 1.125 97 G CA -0.115 45.099 45.100 0.189 0.000 0.885 97 G HN 0.683 nan 8.290 nan 0.000 0.467 98 D N 1.947 122.386 120.400 0.065 0.000 2.772 98 D HA 0.280 4.920 4.640 0.000 0.000 0.326 98 D C -1.159 175.166 176.300 0.041 0.000 1.207 98 D CA -1.381 52.652 54.000 0.055 0.000 0.777 98 D CB 1.413 42.257 40.800 0.073 0.000 1.169 98 D HN 0.174 nan 8.370 nan 0.000 0.506 99 P HA -0.135 nan 4.420 nan 0.000 0.220 99 P C 1.239 178.557 177.300 0.029 0.000 1.148 99 P CA 1.089 64.205 63.100 0.027 0.000 0.803 99 P CB 0.018 31.738 31.700 0.033 0.000 0.782 100 T N -5.034 109.540 114.554 0.033 0.000 3.067 100 T HA 0.230 4.580 4.350 0.000 0.000 0.261 100 T C 1.693 176.411 174.700 0.031 0.000 1.110 100 T CA 0.856 62.975 62.100 0.030 0.000 1.113 100 T CB -1.120 67.767 68.868 0.032 0.000 0.917 100 T HN 0.240 nan 8.240 nan 0.000 0.499 101 G N 0.815 109.639 108.800 0.040 0.000 2.162 101 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 101 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 101 G C 1.153 176.080 174.900 0.046 0.000 0.976 101 G CA 0.372 45.498 45.100 0.043 0.000 0.655 101 G HN 1.059 nan 8.290 nan 0.000 0.533 102 A N -0.148 122.701 122.820 0.049 0.000 1.898 102 A HA 0.267 4.587 4.320 0.000 0.000 0.216 102 A C 2.368 179.989 177.584 0.063 0.000 1.181 102 A CA 1.862 53.926 52.037 0.046 0.000 0.620 102 A CB -0.310 18.720 19.000 0.051 0.000 0.819 102 A HN 0.880 nan 8.150 nan 0.000 0.442 103 L N -0.554 120.725 121.223 0.093 0.000 2.056 103 L HA -0.142 4.198 4.340 0.000 0.000 0.207 103 L C 2.615 179.625 176.870 0.235 0.000 1.078 103 L CA 2.145 57.052 54.840 0.112 0.000 0.749 103 L CB -0.673 41.408 42.059 0.036 0.000 0.901 103 L HN 0.401 nan 8.230 nan 0.000 0.433 104 T N -0.474 114.224 114.554 0.240 0.000 2.759 104 T HA -0.202 4.148 4.350 0.000 0.000 0.269 104 T C 1.882 176.569 174.700 -0.020 0.000 1.042 104 T CA 1.264 63.461 62.100 0.161 0.000 1.140 104 T CB -0.163 68.786 68.868 0.136 0.000 0.864 104 T HN 0.360 nan 8.240 nan 0.000 0.455 105 R N 0.837 121.338 120.500 0.002 0.000 2.153 105 R HA 0.079 4.419 4.340 0.000 0.000 0.218 105 R C 2.229 178.481 176.300 -0.080 0.000 1.072 105 R CA 0.670 56.745 56.100 -0.041 0.000 0.990 105 R CB -0.161 30.123 30.300 -0.026 0.000 0.889 105 R HN 0.280 nan 8.270 nan 0.000 0.452 106 N N 0.507 119.157 118.700 -0.083 0.000 2.166 106 N HA -0.127 4.613 4.740 0.000 0.000 0.186 106 N C 0.839 176.102 175.510 -0.411 0.000 1.019 106 N CA 1.256 54.172 53.050 -0.225 0.000 0.856 106 N CB -0.135 38.200 38.487 -0.253 0.000 0.993 106 N HN 0.130 nan 8.380 nan 0.000 0.426 107 F N 0.582 120.314 119.950 -0.363 0.000 2.731 107 F HA 0.069 4.596 4.527 0.000 0.000 0.304 107 F C 0.437 176.028 175.800 -0.347 0.000 1.133 107 F CA -0.294 57.369 58.000 -0.563 0.000 1.380 107 F CB -0.342 38.065 39.000 -0.988 0.000 1.079 107 F HN -0.049 nan 8.300 nan 0.000 0.550 108 D N 1.393 121.723 120.400 -0.118 0.000 2.686 108 D HA -0.325 4.315 4.640 0.000 0.000 0.235 108 D C 0.294 176.563 176.300 -0.051 0.000 1.160 108 D CA 0.785 54.746 54.000 -0.064 0.000 0.645 108 D CB -1.413 39.367 40.800 -0.034 0.000 1.039 108 D HN 0.477 nan 8.370 nan 0.000 0.423 109 N N -0.331 118.291 118.700 -0.130 0.000 2.365 109 N HA 0.113 4.853 4.740 0.000 0.000 0.257 109 N C -0.356 175.069 175.510 -0.142 0.000 1.287 109 N CA -0.572 52.372 53.050 -0.176 0.000 0.882 109 N CB 0.126 38.345 38.487 -0.446 0.000 1.250 109 N HN 0.210 nan 8.380 nan 0.000 0.507 110 M N 1.555 121.106 119.600 -0.082 0.000 2.209 110 M HA 0.316 4.796 4.480 0.000 0.000 0.355 110 M C -0.568 175.716 176.300 -0.027 0.000 1.171 110 M CA -0.220 55.053 55.300 -0.045 0.000 1.069 110 M CB 0.748 33.331 32.600 -0.028 0.000 1.622 110 M HN -0.096 nan 8.290 nan 0.000 0.459 111 R N 3.947 124.438 120.500 -0.015 0.000 2.408 111 R HA 0.153 4.493 4.340 0.000 0.000 0.308 111 R C 0.450 176.749 176.300 -0.002 0.000 1.210 111 R CA -0.521 55.576 56.100 -0.006 0.000 1.115 111 R CB 0.222 30.523 30.300 0.003 0.000 1.127 111 R HN 0.699 nan 8.270 nan 0.000 0.523 112 E N 2.047 122.244 120.200 -0.004 0.000 2.130 112 E HA -0.239 4.111 4.350 0.000 0.000 0.196 112 E C 1.232 177.833 176.600 0.002 0.000 0.998 112 E CA 1.587 57.986 56.400 -0.002 0.000 0.806 112 E CB 0.075 29.773 29.700 -0.004 0.000 0.738 112 E HN 0.663 nan 8.360 nan 0.000 0.459 113 D N -0.117 120.285 120.400 0.003 0.000 2.371 113 D HA -0.130 4.510 4.640 0.000 0.000 0.221 113 D C 1.040 177.346 176.300 0.008 0.000 0.986 113 D CA 0.631 54.634 54.000 0.006 0.000 0.899 113 D CB 0.007 40.810 40.800 0.006 0.000 0.902 113 D HN 0.288 nan 8.370 nan 0.000 0.530 114 E N -0.604 119.602 120.200 0.009 0.000 2.453 114 E HA 0.223 4.573 4.350 0.000 0.000 0.211 114 E C 1.150 177.755 176.600 0.010 0.000 0.897 114 E CA 0.358 56.765 56.400 0.012 0.000 1.063 114 E CB 0.848 30.558 29.700 0.017 0.000 1.080 114 E HN 0.322 nan 8.360 nan 0.000 0.512 115 G N 1.997 110.801 108.800 0.007 0.000 2.147 115 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 115 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 115 G C 0.022 174.926 174.900 0.006 0.000 1.005 115 G CA 0.429 45.533 45.100 0.007 0.000 0.713 115 G HN 0.116 nan 8.290 nan 0.000 0.515 116 L N -0.470 120.757 121.223 0.006 0.000 2.341 116 L HA 0.847 5.187 4.340 0.000 0.000 0.267 116 L C 0.733 177.607 176.870 0.008 0.000 1.009 116 L CA -0.861 53.982 54.840 0.004 0.000 0.819 116 L CB 1.968 44.033 42.059 0.009 0.000 1.323 116 L HN 0.238 nan 8.230 nan 0.000 0.425 117 A N 0.778 123.607 122.820 0.015 0.000 2.322 117 A HA 0.366 4.686 4.320 0.000 0.000 0.269 117 A C -0.450 177.148 177.584 0.024 0.000 1.094 117 A CA -0.481 51.571 52.037 0.026 0.000 0.807 117 A CB 0.248 19.334 19.000 0.144 0.000 1.047 117 A HN 0.714 nan 8.150 nan 0.000 0.487 118 D N 0.285 120.678 120.400 -0.011 0.000 2.383 118 D HA 0.193 4.833 4.640 0.000 0.000 0.248 118 D C -0.025 176.285 176.300 0.016 0.000 1.170 118 D CA 0.054 54.053 54.000 -0.002 0.000 0.977 118 D CB 0.557 41.338 40.800 -0.031 0.000 1.120 118 D HN 0.422 nan 8.370 nan 0.000 0.481 119 R N 0.517 121.022 120.500 0.008 0.000 2.351 119 R HA 0.445 4.785 4.340 0.000 0.000 0.321 119 R C -0.400 175.838 176.300 -0.103 0.000 1.182 119 R CA -0.167 55.917 56.100 -0.026 0.000 1.011 119 R CB 0.298 30.590 30.300 -0.014 0.000 1.048 119 R HN 0.253 nan 8.270 nan 0.000 0.490 120 A N 1.953 124.709 122.820 -0.106 0.000 2.435 120 A HA 0.645 4.965 4.320 0.000 0.000 0.304 120 A C -0.591 176.881 177.584 -0.188 0.000 1.064 120 A CA -0.621 51.300 52.037 -0.194 0.000 0.727 120 A CB 2.102 20.991 19.000 -0.185 0.000 1.284 120 A HN 0.401 nan 8.150 nan 0.000 0.415 121 T N 1.556 115.904 114.554 -0.344 0.000 2.848 121 T HA 0.655 5.005 4.350 0.000 0.000 0.285 121 T C -1.344 173.206 174.700 -0.251 0.000 0.995 121 T CA 0.075 62.097 62.100 -0.131 0.000 0.970 121 T CB 0.344 69.189 68.868 -0.038 0.000 0.976 121 T HN 0.352 nan 8.240 nan 0.000 0.441 122 F N 1.428 121.507 119.950 0.215 0.000 2.520 122 F HA 0.627 5.154 4.527 -0.000 0.000 0.322 122 F C -0.153 175.839 175.800 0.320 0.000 1.103 122 F CA -1.134 57.023 58.000 0.260 0.000 0.926 122 F CB 1.646 40.831 39.000 0.308 0.000 1.154 122 F HN 0.167 nan 8.300 nan 0.000 0.453 123 V N 4.174 124.364 119.914 0.459 0.000 2.370 123 V HA 0.539 4.659 4.120 0.000 0.000 0.283 123 V C -0.595 175.774 176.094 0.459 0.000 1.023 123 V CA -0.718 61.845 62.300 0.439 0.000 0.857 123 V CB 1.554 33.594 31.823 0.363 0.000 0.985 123 V HN 0.534 nan 8.190 nan 0.000 0.443 124 V N 4.578 124.769 119.914 0.462 0.000 2.448 124 V HA 0.436 4.556 4.120 0.000 0.000 0.295 124 V C -0.231 175.896 176.094 0.055 0.000 1.025 124 V CA -0.927 61.557 62.300 0.306 0.000 0.859 124 V CB 1.870 33.927 31.823 0.391 0.000 0.988 124 V HN 0.998 nan 8.190 nan 0.000 0.431 125 D N 5.083 125.304 120.400 -0.300 0.000 2.411 125 D HA 0.299 4.939 4.640 0.000 0.000 0.251 125 D C -2.024 173.839 176.300 -0.729 0.000 1.201 125 D CA -2.209 51.085 54.000 -1.176 0.000 0.996 125 D CB 0.429 40.572 40.800 -1.094 0.000 1.101 125 D HN 0.184 nan 8.370 nan 0.000 0.504 126 P HA -0.158 nan 4.420 nan 0.000 0.218 126 P C 0.537 177.710 177.300 -0.213 0.000 1.146 126 P CA 1.558 64.417 63.100 -0.401 0.000 0.820 126 P CB 0.081 31.582 31.700 -0.332 0.000 0.778 127 Q N -1.961 117.714 119.800 -0.209 0.000 2.320 127 Q HA 0.337 4.677 4.340 0.000 0.000 0.201 127 Q C 1.359 177.311 176.000 -0.080 0.000 0.910 127 Q CA 0.669 56.404 55.803 -0.113 0.000 0.946 127 Q CB -0.663 28.019 28.738 -0.093 0.000 1.062 127 Q HN 0.167 nan 8.270 nan 0.000 0.503 128 G N 0.074 108.828 108.800 -0.077 0.000 2.148 128 G HA2 -0.225 3.735 3.960 0.000 0.000 0.254 128 G HA3 -0.225 3.735 3.960 0.000 0.000 0.254 128 G C -0.077 174.817 174.900 -0.011 0.000 0.981 128 G CA -0.194 44.898 45.100 -0.014 0.000 0.670 128 G HN 0.261 nan 8.290 nan 0.000 0.528 129 I N 1.336 121.886 120.570 -0.032 0.000 2.395 129 I HA 0.360 4.530 4.170 0.000 0.000 0.289 129 I C 1.170 177.325 176.117 0.063 0.000 1.023 129 I CA -1.445 59.856 61.300 0.001 0.000 1.350 129 I CB 0.990 38.986 38.000 -0.008 0.000 1.409 129 I HN 0.025 nan 8.210 nan 0.000 0.507 130 I N 6.501 127.133 120.570 0.104 0.000 2.436 130 I HA 0.003 4.173 4.170 0.000 0.000 0.289 130 I C 1.259 177.490 176.117 0.191 0.000 1.083 130 I CA 0.022 61.445 61.300 0.206 0.000 1.372 130 I CB 0.587 38.736 38.000 0.248 0.000 1.408 130 I HN 0.532 nan 8.210 nan 0.000 0.516 131 Q N 5.133 125.075 119.800 0.235 0.000 2.392 131 Q HA 0.377 4.717 4.340 0.000 0.000 0.219 131 Q C 0.122 176.238 176.000 0.192 0.000 0.895 131 Q CA 0.218 56.151 55.803 0.217 0.000 0.929 131 Q CB 1.099 30.015 28.738 0.296 0.000 1.077 131 Q HN 0.771 nan 8.270 nan 0.000 0.532 132 A N 0.438 123.382 122.820 0.208 0.000 2.547 132 A HA 0.739 5.059 4.320 0.000 0.000 0.297 132 A C -1.291 176.355 177.584 0.104 0.000 1.056 132 A CA -0.559 51.563 52.037 0.141 0.000 0.688 132 A CB 1.265 20.344 19.000 0.133 0.000 1.282 132 A HN 0.105 nan 8.150 nan 0.000 0.400 133 I N 0.860 121.433 120.570 0.005 0.000 2.619 133 I HA 0.551 4.721 4.170 0.000 0.000 0.292 133 I C -0.494 175.521 176.117 -0.170 0.000 1.100 133 I CA -0.308 60.888 61.300 -0.173 0.000 1.043 133 I CB 2.408 40.311 38.000 -0.161 0.000 1.239 133 I HN 0.832 nan 8.210 nan 0.000 0.420 134 E N 5.922 125.964 120.200 -0.264 0.000 2.278 134 E HA 0.660 5.010 4.350 0.000 0.000 0.272 134 E C -2.099 174.370 176.600 -0.219 0.000 0.890 134 E CA -0.568 55.730 56.400 -0.170 0.000 0.770 134 E CB 2.472 32.115 29.700 -0.095 0.000 1.212 134 E HN 0.390 nan 8.360 nan 0.000 0.415 135 V N 2.920 122.744 119.914 -0.151 0.000 2.638 135 V HA 0.545 4.665 4.120 0.000 0.000 0.306 135 V C -0.127 175.924 176.094 -0.071 0.000 1.052 135 V CA -0.659 61.563 62.300 -0.130 0.000 0.885 135 V CB 1.614 33.368 31.823 -0.115 0.000 0.999 135 V HN 0.853 nan 8.190 nan 0.000 0.424 136 T N 1.030 115.551 114.554 -0.055 0.000 2.916 136 T HA 0.876 5.226 4.350 0.000 0.000 0.292 136 T C 0.075 174.772 174.700 -0.005 0.000 1.055 136 T CA -0.290 61.797 62.100 -0.022 0.000 1.009 136 T CB 1.974 70.837 68.868 -0.007 0.000 1.118 136 T HN 1.179 nan 8.240 nan 0.000 0.497 137 A N 0.976 123.800 122.820 0.007 0.000 2.429 137 A HA 0.360 4.680 4.320 0.000 0.000 0.242 137 A C 1.592 179.197 177.584 0.035 0.000 1.088 137 A CA 0.256 52.304 52.037 0.018 0.000 0.784 137 A CB -0.431 18.581 19.000 0.019 0.000 1.038 137 A HN 1.149 nan 8.150 nan 0.000 0.501 138 E N 0.691 120.917 120.200 0.045 0.000 2.108 138 E HA -0.178 4.172 4.350 0.000 0.000 0.203 138 E C 1.592 178.243 176.600 0.085 0.000 1.022 138 E CA 2.505 58.946 56.400 0.068 0.000 0.823 138 E CB -0.566 29.175 29.700 0.069 0.000 0.744 138 E HN 0.728 nan 8.360 nan 0.000 0.456 139 G N -0.527 108.315 108.800 0.069 0.000 3.141 139 G HA2 0.184 4.144 3.960 0.000 0.000 0.218 139 G HA3 0.184 4.144 3.960 0.000 0.000 0.218 139 G C 0.302 175.242 174.900 0.067 0.000 1.170 139 G CA -0.232 44.912 45.100 0.074 0.000 0.769 139 G HN 0.209 nan 8.290 nan 0.000 0.546 140 I N 1.951 122.557 120.570 0.060 0.000 2.359 140 I HA 0.336 4.506 4.170 0.000 0.000 0.284 140 I C 0.836 176.991 176.117 0.062 0.000 1.018 140 I CA -0.873 60.458 61.300 0.052 0.000 1.173 140 I CB 1.526 39.547 38.000 0.035 0.000 1.326 140 I HN 0.007 nan 8.210 nan 0.000 0.462 141 G N 5.801 114.646 108.800 0.075 0.000 2.483 141 G HA2 0.390 4.350 3.960 0.000 0.000 0.248 141 G HA3 0.390 4.350 3.960 0.000 0.000 0.248 141 G C 0.031 174.980 174.900 0.082 0.000 1.248 141 G CA -0.433 44.722 45.100 0.092 0.000 0.838 141 G HN 0.562 nan 8.290 nan 0.000 0.566 142 R N 0.002 120.567 120.500 0.108 0.000 2.580 142 R HA 0.304 4.644 4.340 0.000 0.000 0.267 142 R C -0.683 175.677 176.300 0.100 0.000 1.125 142 R CA -0.468 55.694 56.100 0.103 0.000 1.188 142 R CB 0.734 31.121 30.300 0.144 0.000 1.155 142 R HN 0.473 nan 8.270 nan 0.000 0.586 143 D N -0.396 120.046 120.400 0.070 0.000 2.549 143 D HA 0.227 4.867 4.640 0.000 0.000 0.251 143 D C 0.201 176.490 176.300 -0.018 0.000 1.153 143 D CA -0.283 53.734 54.000 0.029 0.000 0.861 143 D CB 1.922 42.734 40.800 0.019 0.000 1.207 143 D HN 0.552 nan 8.370 nan 0.000 0.543 144 A N 2.877 125.636 122.820 -0.102 0.000 1.940 144 A HA -0.190 4.130 4.320 0.000 0.000 0.219 144 A C 2.103 179.488 177.584 -0.332 0.000 1.176 144 A CA 2.202 54.070 52.037 -0.282 0.000 0.631 144 A CB -0.503 18.158 19.000 -0.566 0.000 0.814 144 A HN 0.632 nan 8.150 nan 0.000 0.446 145 S N -0.020 115.532 115.700 -0.247 0.000 2.383 145 S HA -0.251 4.219 4.470 0.000 0.000 0.229 145 S C 1.607 176.175 174.600 -0.052 0.000 1.030 145 S CA 1.839 59.973 58.200 -0.109 0.000 1.002 145 S CB -0.597 62.606 63.200 0.006 0.000 0.829 145 S HN 0.579 nan 8.310 nan 0.000 0.467 146 D N 0.686 121.066 120.400 -0.033 0.000 2.224 146 D HA -0.002 4.638 4.640 0.000 0.000 0.205 146 D C 1.792 178.096 176.300 0.006 0.000 0.965 146 D CA 0.674 54.673 54.000 -0.003 0.000 0.852 146 D CB -0.296 40.509 40.800 0.009 0.000 0.947 146 D HN 0.356 nan 8.370 nan 0.000 0.494 147 L N 0.252 121.470 121.223 -0.007 0.000 1.994 147 L HA -0.083 4.257 4.340 0.000 0.000 0.208 147 L C 2.062 178.937 176.870 0.009 0.000 1.071 147 L CA 1.584 56.434 54.840 0.018 0.000 0.745 147 L CB -0.722 41.348 42.059 0.018 0.000 0.892 147 L HN 0.146 nan 8.230 nan 0.000 0.431 148 L N -0.596 120.611 121.223 -0.027 0.000 2.013 148 L HA -0.295 4.045 4.340 0.000 0.000 0.212 148 L C 2.863 179.741 176.870 0.014 0.000 1.073 148 L CA 1.881 56.715 54.840 -0.010 0.000 0.753 148 L CB -0.656 41.401 42.059 -0.003 0.000 0.890 148 L HN 0.349 nan 8.230 nan 0.000 0.432 149 R N 0.529 121.042 120.500 0.022 0.000 2.080 149 R HA -0.218 4.122 4.340 0.000 0.000 0.236 149 R C 2.361 178.716 176.300 0.091 0.000 1.137 149 R CA 1.864 57.995 56.100 0.051 0.000 0.943 149 R CB -0.096 30.228 30.300 0.040 0.000 0.846 149 R HN 0.310 nan 8.270 nan 0.000 0.431 150 K N 0.058 120.501 120.400 0.072 0.000 2.063 150 K HA -0.138 4.182 4.320 0.000 0.000 0.208 150 K C 2.122 178.761 176.600 0.065 0.000 1.048 150 K CA 1.666 58.003 56.287 0.083 0.000 0.928 150 K CB -0.166 32.380 32.500 0.076 0.000 0.713 150 K HN 0.245 nan 8.250 nan 0.000 0.442 151 I N 1.223 121.809 120.570 0.027 0.000 2.179 151 I HA -0.309 3.861 4.170 0.000 0.000 0.242 151 I C 2.108 178.146 176.117 -0.132 0.000 1.088 151 I CA 1.418 62.676 61.300 -0.069 0.000 1.357 151 I CB -0.161 37.794 38.000 -0.076 0.000 1.051 151 I HN 0.120 nan 8.210 nan 0.000 0.409 152 K N 0.769 121.163 120.400 -0.009 0.000 2.097 152 K HA -0.146 4.174 4.320 0.000 0.000 0.206 152 K C 2.226 178.957 176.600 0.217 0.000 1.049 152 K CA 1.489 57.829 56.287 0.089 0.000 0.933 152 K CB -0.259 32.336 32.500 0.159 0.000 0.717 152 K HN 0.324 nan 8.250 nan 0.000 0.442 153 A N 1.439 124.394 122.820 0.225 0.000 1.898 153 A HA -0.072 4.248 4.320 0.000 0.000 0.216 153 A C 2.367 179.964 177.584 0.022 0.000 1.181 153 A CA 1.693 53.794 52.037 0.107 0.000 0.620 153 A CB -0.639 18.441 19.000 0.133 0.000 0.819 153 A HN 0.318 nan 8.150 nan 0.000 0.442 154 A N -0.771 122.066 122.820 0.028 0.000 1.933 154 A HA -0.195 4.125 4.320 0.000 0.000 0.218 154 A C 2.122 179.720 177.584 0.023 0.000 1.175 154 A CA 1.629 53.709 52.037 0.071 0.000 0.628 154 A CB -0.479 18.601 19.000 0.133 0.000 0.814 154 A HN 0.657 nan 8.150 nan 0.000 0.444 155 Q N -2.291 117.388 119.800 -0.200 0.000 2.123 155 Q HA -0.130 4.210 4.340 0.000 0.000 0.199 155 Q C 1.975 178.003 176.000 0.048 0.000 0.966 155 Q CA 1.472 57.159 55.803 -0.192 0.000 0.845 155 Q CB -0.266 28.241 28.738 -0.384 0.000 0.907 155 Q HN 0.846 nan 8.270 nan 0.000 0.439 156 Y N 1.222 121.518 120.300 -0.007 0.000 2.181 156 Y HA -0.251 4.299 4.550 0.000 0.000 0.288 156 Y C 2.154 178.108 175.900 0.090 0.000 1.146 156 Y CA 1.558 59.699 58.100 0.068 0.000 1.164 156 Y CB -0.046 38.266 38.460 -0.247 0.000 0.982 156 Y HN 0.015 nan 8.280 nan 0.000 0.515 157 V N -1.292 118.697 119.914 0.126 0.000 2.427 157 V HA -0.159 3.961 4.120 0.000 0.000 0.248 157 V C 2.398 178.522 176.094 0.050 0.000 1.051 157 V CA 1.594 63.944 62.300 0.083 0.000 1.048 157 V CB -1.900 29.960 31.823 0.063 0.000 0.666 157 V HN 0.401 nan 8.190 nan 0.000 0.456 158 A N 0.839 123.716 122.820 0.096 0.000 1.933 158 A HA 0.138 4.458 4.320 0.000 0.000 0.218 158 A C 2.259 179.839 177.584 -0.006 0.000 1.175 158 A CA 2.104 54.206 52.037 0.108 0.000 0.628 158 A CB -0.861 18.308 19.000 0.282 0.000 0.814 158 A HN 1.048 nan 8.150 nan 0.000 0.444 159 A N -1.856 120.900 122.820 -0.106 0.000 2.307 159 A HA 0.241 4.561 4.320 0.000 0.000 0.218 159 A C 0.513 177.650 177.584 -0.745 0.000 1.228 159 A CA -0.057 51.774 52.037 -0.343 0.000 0.857 159 A CB -0.180 18.606 19.000 -0.356 0.000 0.897 159 A HN 0.550 nan 8.150 nan 0.000 0.495 160 H N -0.123 118.785 119.070 -0.270 0.000 2.514 160 H HA 0.196 4.752 4.556 0.000 0.000 0.226 160 H C -3.013 172.241 175.328 -0.123 0.000 1.421 160 H CA -1.797 54.089 56.048 -0.270 0.000 1.394 160 H CB 0.095 29.518 29.762 -0.565 0.000 1.701 160 H HN 0.181 nan 8.280 nan 0.000 0.515 161 P HA -0.001 nan 4.420 nan 0.000 0.261 161 P C 1.189 178.503 177.300 0.023 0.000 1.173 161 P CA 1.524 64.624 63.100 0.001 0.000 0.760 161 P CB 0.567 32.258 31.700 -0.015 0.000 0.783 162 G N 1.673 110.489 108.800 0.027 0.000 2.176 162 G HA2 -0.196 3.764 3.960 0.000 0.000 0.232 162 G HA3 -0.196 3.764 3.960 0.000 0.000 0.232 162 G C -0.074 174.848 174.900 0.038 0.000 0.986 162 G CA -0.312 44.805 45.100 0.029 0.000 0.643 162 G HN 0.550 nan 8.290 nan 0.000 0.522 163 E N -0.512 119.719 120.200 0.052 0.000 2.263 163 E HA 0.676 5.026 4.350 0.000 0.000 0.264 163 E C -0.075 176.541 176.600 0.026 0.000 0.923 163 E CA -0.563 55.871 56.400 0.057 0.000 0.802 163 E CB 2.884 32.662 29.700 0.130 0.000 1.228 163 E HN 0.776 nan 8.360 nan 0.000 0.417 164 V N -2.003 117.896 119.914 -0.024 0.000 2.962 164 V HA 0.547 4.667 4.120 0.000 0.000 0.313 164 V C -0.693 175.288 176.094 -0.190 0.000 1.099 164 V CA -1.023 61.235 62.300 -0.070 0.000 0.971 164 V CB 1.521 33.322 31.823 -0.036 0.000 1.028 164 V HN 0.793 nan 8.190 nan 0.000 0.430 165 C N 4.214 123.354 119.300 -0.267 0.000 2.285 165 C HA 0.706 5.166 4.460 0.000 0.000 0.335 165 C C -1.680 173.235 174.990 -0.126 0.000 1.267 165 C CA -0.421 58.340 59.018 -0.429 0.000 1.762 165 C CB 0.189 27.546 27.740 -0.638 0.000 2.365 165 C HN 0.867 nan 8.230 nan 0.000 0.527 166 P HA 0.340 nan 4.420 nan 0.000 0.275 166 P C -0.368 176.990 177.300 0.097 0.000 1.266 166 P CA -0.242 62.885 63.100 0.046 0.000 0.793 166 P CB 0.446 32.185 31.700 0.065 0.000 1.074 167 A N 0.865 123.727 122.820 0.070 0.000 2.561 167 A HA 0.068 4.388 4.320 0.000 0.000 0.234 167 A C 0.464 178.099 177.584 0.085 0.000 1.055 167 A CA 0.315 52.394 52.037 0.069 0.000 0.756 167 A CB -0.900 18.126 19.000 0.043 0.000 0.986 167 A HN 0.649 nan 8.150 nan 0.000 0.505 168 K N -0.754 119.693 120.400 0.080 0.000 3.160 168 K HA -0.191 4.129 4.320 0.000 0.000 0.280 168 K C -0.538 176.095 176.600 0.056 0.000 1.154 168 K CA 1.224 57.541 56.287 0.051 0.000 0.822 168 K CB -1.708 30.801 32.500 0.015 0.000 1.239 168 K HN 0.745 nan 8.250 nan 0.000 0.489 169 W N 2.124 123.389 121.300 -0.058 0.000 2.266 169 W HA 0.245 4.905 4.660 0.000 0.000 0.317 169 W C 0.045 176.507 176.519 -0.094 0.000 1.310 169 W CA 0.332 57.621 57.345 -0.093 0.000 1.207 169 W CB 0.576 29.962 29.460 -0.124 0.000 1.199 169 W HN -0.068 nan 8.180 nan 0.000 0.544 170 K N 4.062 123.752 120.400 -1.184 0.000 2.477 170 K HA 0.146 4.466 4.320 0.000 0.000 0.255 170 K C -0.712 174.829 176.600 -1.765 0.000 0.952 170 K CA -1.023 54.584 56.287 -1.134 0.000 0.826 170 K CB 1.881 34.063 32.500 -0.530 0.000 1.331 170 K HN 0.390 nan 8.250 nan 0.000 0.437 171 E N 0.729 120.186 120.200 -1.239 0.000 2.694 171 E HA -0.053 4.297 4.350 0.000 0.000 0.250 171 E C 0.668 176.975 176.600 -0.488 0.000 0.963 171 E CA 0.989 56.952 56.400 -0.728 0.000 0.949 171 E CB 0.126 29.688 29.700 -0.230 0.000 0.911 171 E HN 0.936 nan 8.360 nan 0.000 0.500 172 G N 3.141 111.732 108.800 -0.349 0.000 2.192 172 G HA2 -0.205 3.755 3.960 0.000 0.000 0.193 172 G HA3 -0.205 3.755 3.960 0.000 0.000 0.193 172 G C 0.060 174.838 174.900 -0.205 0.000 0.999 172 G CA -0.289 44.690 45.100 -0.202 0.000 0.659 172 G HN 0.500 nan 8.290 nan 0.000 0.503 173 E N 0.184 120.180 120.200 -0.340 0.000 2.232 173 E HA 0.667 5.017 4.350 0.000 0.000 0.265 173 E C 0.598 177.220 176.600 0.037 0.000 1.001 173 E CA -0.377 55.901 56.400 -0.204 0.000 0.870 173 E CB 1.618 31.110 29.700 -0.347 0.000 1.175 173 E HN 0.595 nan 8.360 nan 0.000 0.407 174 A N 1.233 124.090 122.820 0.061 0.000 2.498 174 A HA 0.251 4.571 4.320 0.000 0.000 0.239 174 A C 0.384 178.067 177.584 0.164 0.000 1.068 174 A CA 0.109 52.204 52.037 0.097 0.000 0.766 174 A CB -0.109 18.923 19.000 0.054 0.000 1.003 174 A HN 0.610 nan 8.150 nan 0.000 0.497 175 T N -0.262 114.336 114.554 0.074 0.000 2.905 175 T HA 0.749 5.099 4.350 0.000 0.000 0.283 175 T C -0.299 174.396 174.700 -0.008 0.000 1.031 175 T CA -0.829 61.249 62.100 -0.037 0.000 1.002 175 T CB 0.806 69.581 68.868 -0.155 0.000 1.200 175 T HN 0.469 nan 8.240 nan 0.000 0.560 176 L N 0.449 121.654 121.223 -0.030 0.000 2.346 176 L HA 0.725 5.065 4.340 0.000 0.000 0.274 176 L C -0.182 176.692 176.870 0.007 0.000 1.007 176 L CA -1.447 53.391 54.840 -0.003 0.000 0.818 176 L CB 2.027 44.082 42.059 -0.007 0.000 1.284 176 L HN 0.961 nan 8.230 nan 0.000 0.424 177 A N 3.269 126.099 122.820 0.017 0.000 2.786 177 A HA 0.630 4.950 4.320 0.000 0.000 0.346 177 A C -2.355 175.239 177.584 0.017 0.000 1.265 177 A CA -1.384 50.667 52.037 0.023 0.000 0.858 177 A CB -0.411 18.607 19.000 0.029 0.000 1.118 177 A HN 0.442 nan 8.150 nan 0.000 0.482 178 P HA 0.074 nan 4.420 nan 0.000 0.261 178 P C 0.149 177.457 177.300 0.012 0.000 1.158 178 P CA 1.081 64.188 63.100 0.012 0.000 0.758 178 P CB 0.426 32.132 31.700 0.011 0.000 0.763 179 S N 1.640 117.347 115.700 0.011 0.000 2.587 179 S HA 0.244 4.714 4.470 0.000 0.000 0.269 179 S C 0.325 174.931 174.600 0.009 0.000 1.154 179 S CA -0.887 57.320 58.200 0.011 0.000 0.824 179 S CB 0.654 63.861 63.200 0.012 0.000 1.118 179 S HN 0.298 nan 8.310 nan 0.000 0.462 180 L N 0.948 122.176 121.223 0.009 0.000 2.083 180 L HA -0.011 4.329 4.340 0.000 0.000 0.209 180 L C 2.075 178.950 176.870 0.008 0.000 1.083 180 L CA 2.267 57.112 54.840 0.008 0.000 0.752 180 L CB -0.485 41.578 42.059 0.007 0.000 0.899 180 L HN 0.951 nan 8.230 nan 0.000 0.433 181 D N -0.331 120.074 120.400 0.008 0.000 2.178 181 D HA -0.190 4.450 4.640 0.000 0.000 0.201 181 D C 2.159 178.464 176.300 0.008 0.000 0.980 181 D CA 1.235 55.240 54.000 0.008 0.000 0.842 181 D CB 0.087 40.892 40.800 0.009 0.000 0.948 181 D HN 0.443 nan 8.370 nan 0.000 0.472 182 L N 0.569 121.798 121.223 0.009 0.000 2.313 182 L HA -0.011 4.329 4.340 0.000 0.000 0.214 182 L C 0.584 177.459 176.870 0.008 0.000 1.119 182 L CA -0.011 54.834 54.840 0.009 0.000 0.809 182 L CB 0.260 42.325 42.059 0.010 0.000 0.933 182 L HN -0.185 nan 8.230 nan 0.000 0.449 183 V N 1.318 121.236 119.914 0.008 0.000 2.506 183 V HA 0.035 4.155 4.120 0.000 0.000 0.296 183 V C 1.400 177.498 176.094 0.007 0.000 1.004 183 V CA 1.350 63.654 62.300 0.007 0.000 1.150 183 V CB -0.093 31.735 31.823 0.007 0.000 0.911 183 V HN 0.688 nan 8.190 nan 0.000 0.476 184 G N 4.154 112.958 108.800 0.007 0.000 2.225 184 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 184 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 184 G C 1.027 175.932 174.900 0.007 0.000 0.988 184 G CA 0.528 45.632 45.100 0.007 0.000 0.625 184 G HN 0.618 nan 8.290 nan 0.000 0.527 185 K N 0.065 120.470 120.400 0.007 0.000 2.007 185 K HA 0.208 4.528 4.320 0.000 0.000 0.206 185 K C 1.825 178.430 176.600 0.008 0.000 1.047 185 K CA 0.853 57.145 56.287 0.008 0.000 0.937 185 K CB -0.072 32.433 32.500 0.008 0.000 0.718 185 K HN 0.533 nan 8.250 nan 0.000 0.438 186 I N 0.000 120.575 120.570 0.009 0.000 2.984 186 I HA 0.000 4.170 4.170 0.000 0.000 0.288 186 I CA 0.000 61.306 61.300 0.009 0.000 1.566 186 I CB 0.000 38.006 38.000 0.010 0.000 1.214 186 I HN 0.000 nan 8.210 nan 0.000 0.494