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 1x8n_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 c N 1.404 119.992 118.600 -0.021 0.000 2.405 2 c HA 0.746 5.316 4.570 0.001 0.000 0.365 2 c C 1.784 175.904 174.090 0.049 0.000 1.233 2 c CA 0.529 56.867 56.329 0.014 0.000 2.230 2 c CB 0.788 43.318 42.510 0.034 0.000 2.443 2 c HN 1.149 nan 8.230 nan 0.000 0.556 3 T N -2.167 112.422 114.554 0.059 0.000 3.087 3 T HA 0.188 4.539 4.350 0.001 0.000 0.283 3 T C 0.032 174.757 174.700 0.042 0.000 0.956 3 T CA -0.083 62.047 62.100 0.049 0.000 0.894 3 T CB 0.091 68.985 68.868 0.043 0.000 1.160 3 T HN 0.522 nan 8.240 nan 0.000 0.532 4 K N 2.843 123.266 120.400 0.037 0.000 2.206 4 K HA 0.464 4.784 4.320 0.001 0.000 0.264 4 K C -1.008 175.511 176.600 -0.135 0.000 0.967 4 K CA -0.645 55.619 56.287 -0.038 0.000 0.844 4 K CB 1.571 34.051 32.500 -0.032 0.000 1.099 4 K HN 0.094 nan 8.250 nan 0.000 0.441 5 N N 1.885 120.524 118.700 -0.102 0.000 2.602 5 N HA 0.145 4.885 4.740 0.001 0.000 0.238 5 N C -0.948 174.467 175.510 -0.158 0.000 1.084 5 N CA -0.237 52.744 53.050 -0.114 0.000 0.952 5 N CB 0.361 38.817 38.487 -0.051 0.000 1.244 5 N HN 0.593 nan 8.380 nan 0.000 0.512 6 A N 3.875 126.517 122.820 -0.296 0.000 2.462 6 A HA 0.316 4.637 4.320 0.001 0.000 0.243 6 A C 0.206 177.716 177.584 -0.123 0.000 1.076 6 A CA -0.244 51.654 52.037 -0.232 0.000 0.773 6 A CB 0.123 18.902 19.000 -0.368 0.000 1.010 6 A HN 0.596 nan 8.150 nan 0.000 0.493 7 I N 2.016 122.544 120.570 -0.070 0.000 2.331 7 I HA 0.361 4.532 4.170 0.001 0.000 0.292 7 I C 1.013 177.090 176.117 -0.066 0.000 0.998 7 I CA -0.271 60.995 61.300 -0.057 0.000 1.267 7 I CB 0.497 38.480 38.000 -0.028 0.000 1.386 7 I HN 0.736 nan 8.210 nan 0.000 0.476 8 A N 6.243 129.007 122.820 -0.093 0.000 2.386 8 A HA 0.129 4.450 4.320 0.001 0.000 0.248 8 A C 0.498 178.042 177.584 -0.067 0.000 1.082 8 A CA -0.303 51.651 52.037 -0.139 0.000 0.789 8 A CB 0.165 19.057 19.000 -0.180 0.000 1.025 8 A HN 0.790 nan 8.150 nan 0.000 0.490 9 Q N 0.859 120.616 119.800 -0.072 0.000 2.263 9 Q HA 0.059 4.400 4.340 0.001 0.000 0.289 9 Q C -0.372 175.677 176.000 0.082 0.000 1.061 9 Q CA 0.341 56.164 55.803 0.033 0.000 0.927 9 Q CB 0.189 28.962 28.738 0.059 0.000 1.154 9 Q HN 0.709 nan 8.270 nan 0.000 0.378 10 T N 3.596 118.197 114.554 0.078 0.000 2.867 10 T HA 0.213 4.564 4.350 0.001 0.000 0.297 10 T C 0.900 175.660 174.700 0.101 0.000 0.989 10 T CA 0.849 62.996 62.100 0.079 0.000 1.159 10 T CB 0.294 69.200 68.868 0.062 0.000 0.928 10 T HN 0.948 nan 8.240 nan 0.000 0.538 11 G N 3.117 111.979 108.800 0.104 0.000 2.160 11 G HA2 -0.266 3.695 3.960 0.001 0.000 0.251 11 G HA3 -0.266 3.695 3.960 0.001 0.000 0.251 11 G C 0.095 175.071 174.900 0.127 0.000 1.008 11 G CA -0.209 44.948 45.100 0.096 0.000 0.724 11 G HN 0.791 nan 8.290 nan 0.000 0.514 12 F N 1.425 121.387 119.950 0.020 0.000 2.623 12 F HA 0.301 4.828 4.527 0.002 0.000 0.386 12 F C 0.524 176.366 175.800 0.070 0.000 1.068 12 F CA -0.521 57.495 58.000 0.025 0.000 1.265 12 F CB 0.542 39.559 39.000 0.029 0.000 1.026 12 F HN 0.132 nan 8.300 nan 0.000 0.568 13 N N 6.454 124.788 118.700 -0.609 0.000 2.678 13 N HA 0.046 4.786 4.740 0.001 0.000 0.231 13 N C 0.910 175.966 175.510 -0.757 0.000 1.038 13 N CA -0.141 52.617 53.050 -0.487 0.000 0.932 13 N CB 0.623 38.990 38.487 -0.199 0.000 1.176 13 N HN 0.891 nan 8.380 nan 0.000 0.511 14 K N 2.573 122.604 120.400 -0.615 0.000 2.057 14 K HA -0.119 4.202 4.320 0.001 0.000 0.207 14 K C 0.127 176.820 176.600 0.156 0.000 1.049 14 K CA 1.335 57.517 56.287 -0.176 0.000 0.931 14 K CB 0.277 32.889 32.500 0.187 0.000 0.714 14 K HN 0.347 nan 8.250 nan 0.000 0.440 15 D N 0.809 121.244 120.400 0.058 0.000 2.178 15 D HA -0.103 4.538 4.640 0.001 0.000 0.202 15 D C 1.709 178.071 176.300 0.103 0.000 0.974 15 D CA 1.023 55.086 54.000 0.106 0.000 0.841 15 D CB 0.074 40.904 40.800 0.050 0.000 0.953 15 D HN 0.279 nan 8.370 nan 0.000 0.478 16 K N -0.432 119.998 120.400 0.051 0.000 2.057 16 K HA -0.138 4.183 4.320 0.001 0.000 0.206 16 K C 2.130 178.808 176.600 0.131 0.000 1.050 16 K CA 0.624 56.946 56.287 0.059 0.000 0.935 16 K CB -0.188 32.333 32.500 0.036 0.000 0.715 16 K HN 0.176 nan 8.250 nan 0.000 0.439 17 Y N 0.389 120.731 120.300 0.071 0.000 2.163 17 Y HA -0.128 4.423 4.550 0.002 0.000 0.288 17 Y C 0.704 176.650 175.900 0.076 0.000 1.136 17 Y CA 1.319 59.519 58.100 0.167 0.000 1.147 17 Y CB 0.107 38.650 38.460 0.138 0.000 0.987 17 Y HN -0.136 nan 8.280 nan 0.000 0.509 18 F N 1.966 122.096 119.950 0.299 0.000 2.752 18 F HA 0.162 4.690 4.527 0.001 0.000 0.332 18 F C 0.757 176.591 175.800 0.057 0.000 1.188 18 F CA -0.441 57.665 58.000 0.176 0.000 1.296 18 F CB -0.568 38.546 39.000 0.190 0.000 1.526 18 F HN 0.225 nan 8.300 nan 0.000 0.576 19 N N -0.186 118.571 118.700 0.094 0.000 2.230 19 N HA 0.176 4.917 4.740 0.001 0.000 0.202 19 N C 1.446 176.948 175.510 -0.014 0.000 1.119 19 N CA 0.564 53.630 53.050 0.027 0.000 0.851 19 N CB 0.465 38.934 38.487 -0.031 0.000 0.990 19 N HN 0.440 nan 8.380 nan 0.000 0.497 20 G N -0.402 108.394 108.800 -0.006 0.000 2.175 20 G HA2 -0.276 3.685 3.960 0.001 0.000 0.244 20 G HA3 -0.276 3.685 3.960 0.001 0.000 0.244 20 G C -0.321 174.521 174.900 -0.097 0.000 0.982 20 G CA 0.294 45.377 45.100 -0.029 0.000 0.641 20 G HN 0.602 nan 8.290 nan 0.000 0.527 21 D N -0.398 119.890 120.400 -0.187 0.000 2.466 21 D HA 0.601 5.242 4.640 0.001 0.000 0.262 21 D C 0.649 176.730 176.300 -0.365 0.000 1.177 21 D CA -0.330 53.502 54.000 -0.281 0.000 1.035 21 D CB 1.503 42.090 40.800 -0.355 0.000 1.105 21 D HN 0.196 nan 8.370 nan 0.000 0.551 22 V N 1.227 120.883 119.914 -0.430 0.000 2.539 22 V HA 0.345 4.465 4.120 0.001 0.000 0.292 22 V C -0.606 175.076 176.094 -0.686 0.000 1.045 22 V CA -0.471 61.532 62.300 -0.494 0.000 0.945 22 V CB 1.171 32.684 31.823 -0.516 0.000 0.993 22 V HN 0.458 nan 8.190 nan 0.000 0.464 23 W N 3.174 124.188 121.300 -0.477 0.000 2.587 23 W HA 0.623 5.284 4.660 0.002 0.000 0.324 23 W C -0.888 175.344 176.519 -0.480 0.000 1.040 23 W CA -0.511 56.613 57.345 -0.368 0.000 1.222 23 W CB 1.324 30.668 29.460 -0.192 0.000 1.381 23 W HN 0.454 nan 8.180 nan 0.000 0.483 24 Y N 1.934 122.310 120.300 0.127 0.000 2.342 24 Y HA 0.429 4.980 4.550 0.001 0.000 0.334 24 Y C 0.413 176.391 175.900 0.130 0.000 1.067 24 Y CA -1.201 56.887 58.100 -0.020 0.000 1.128 24 Y CB 0.737 39.078 38.460 -0.199 0.000 1.200 24 Y HN -0.025 nan 8.280 nan 0.000 0.464 25 V N 3.109 123.191 119.914 0.280 0.000 2.479 25 V HA 0.012 4.132 4.120 0.001 0.000 0.281 25 V C 0.897 177.180 176.094 0.316 0.000 1.031 25 V CA 0.690 63.159 62.300 0.280 0.000 1.038 25 V CB 0.586 32.551 31.823 0.236 0.000 0.981 25 V HN 1.087 nan 8.190 nan 0.000 0.478 26 T N 0.273 115.009 114.554 0.302 0.000 3.015 26 T HA 0.217 4.568 4.350 0.001 0.000 0.250 26 T C 0.156 175.032 174.700 0.293 0.000 1.057 26 T CA 0.093 62.360 62.100 0.278 0.000 1.066 26 T CB 0.172 69.181 68.868 0.235 0.000 0.959 26 T HN 0.647 nan 8.240 nan 0.000 0.488 27 D N 0.008 120.617 120.400 0.349 0.000 2.736 27 D HA 0.553 5.194 4.640 0.001 0.000 0.223 27 D C -1.594 175.004 176.300 0.497 0.000 1.231 27 D CA -0.842 53.364 54.000 0.344 0.000 0.818 27 D CB 1.615 42.623 40.800 0.347 0.000 1.587 27 D HN 0.469 nan 8.370 nan 0.000 0.463 28 Y N -0.178 120.299 120.300 0.295 0.000 2.588 28 Y HA 0.826 5.376 4.550 0.001 0.000 0.343 28 Y C -2.059 173.694 175.900 -0.245 0.000 1.065 28 Y CA -1.513 56.663 58.100 0.127 0.000 1.038 28 Y CB 1.238 39.727 38.460 0.048 0.000 1.297 28 Y HN 0.378 nan 8.280 nan 0.000 0.467 29 L N 3.047 124.058 121.223 -0.354 0.000 2.482 29 L HA 0.484 4.824 4.340 0.001 0.000 0.269 29 L C -1.714 175.087 176.870 -0.116 0.000 0.967 29 L CA -0.309 54.211 54.840 -0.533 0.000 0.851 29 L CB 1.587 42.892 42.059 -1.256 0.000 1.242 29 L HN 0.856 nan 8.230 nan 0.000 0.404 30 D N 4.386 124.765 120.400 -0.036 0.000 2.280 30 D HA 0.261 4.902 4.640 0.001 0.000 0.236 30 D C 0.964 177.248 176.300 -0.027 0.000 1.082 30 D CA -0.233 53.752 54.000 -0.025 0.000 0.834 30 D CB 1.551 42.339 40.800 -0.019 0.000 1.100 30 D HN 0.659 nan 8.370 nan 0.000 0.486 31 L N 2.191 123.415 121.223 0.001 0.000 2.362 31 L HA 0.014 4.354 4.340 0.001 0.000 0.219 31 L C 0.976 177.842 176.870 -0.007 0.000 1.134 31 L CA 0.774 55.626 54.840 0.019 0.000 0.807 31 L CB -0.065 42.036 42.059 0.070 0.000 0.927 31 L HN 0.328 nan 8.230 nan 0.000 0.447 32 E N 1.084 121.269 120.200 -0.025 0.000 2.231 32 E HA 0.220 4.571 4.350 0.001 0.000 0.277 32 E C -2.165 174.417 176.600 -0.030 0.000 0.999 32 E CA -2.286 54.097 56.400 -0.029 0.000 0.827 32 E CB 1.028 30.703 29.700 -0.043 0.000 1.101 32 E HN -0.084 nan 8.360 nan 0.000 0.393 33 P HA -0.087 nan 4.420 nan 0.000 0.263 33 P C -0.789 176.495 177.300 -0.027 0.000 1.195 33 P CA 0.161 63.247 63.100 -0.023 0.000 0.762 33 P CB 0.194 31.882 31.700 -0.019 0.000 0.799 34 D N 1.806 122.191 120.400 -0.023 0.000 2.779 34 D HA -0.221 4.420 4.640 0.001 0.000 0.223 34 D C 0.295 176.573 176.300 -0.037 0.000 1.227 34 D CA 0.610 54.596 54.000 -0.023 0.000 0.653 34 D CB -1.080 39.709 40.800 -0.017 0.000 0.973 34 D HN 0.414 nan 8.370 nan 0.000 0.402 35 D N -0.449 119.922 120.400 -0.049 0.000 2.183 35 D HA 0.001 4.642 4.640 0.001 0.000 0.205 35 D C 0.987 177.226 176.300 -0.103 0.000 0.962 35 D CA 1.083 55.038 54.000 -0.074 0.000 0.849 35 D CB 0.633 41.384 40.800 -0.082 0.000 0.978 35 D HN 0.433 nan 8.370 nan 0.000 0.488 36 V N -2.360 117.493 119.914 -0.101 0.000 3.102 36 V HA 0.691 4.811 4.120 0.001 0.000 0.312 36 V C -2.679 173.361 176.094 -0.089 0.000 1.135 36 V CA -1.950 60.245 62.300 -0.174 0.000 1.022 36 V CB 1.189 32.823 31.823 -0.316 0.000 1.056 36 V HN -0.234 nan 8.190 nan 0.000 0.436 37 P HA 0.295 nan 4.420 nan 0.000 0.272 37 P C 0.347 177.726 177.300 0.131 0.000 1.223 37 P CA -0.395 62.733 63.100 0.046 0.000 0.784 37 P CB 0.695 32.478 31.700 0.139 0.000 0.923 38 K N 1.397 121.876 120.400 0.131 0.000 2.217 38 K HA -0.038 4.282 4.320 0.001 0.000 0.202 38 K C 0.058 176.790 176.600 0.219 0.000 1.051 38 K CA 0.868 57.251 56.287 0.160 0.000 0.952 38 K CB 0.179 32.723 32.500 0.073 0.000 0.736 38 K HN 0.325 nan 8.250 nan 0.000 0.453 39 R N 0.165 120.779 120.500 0.190 0.000 2.343 39 R HA 0.329 4.670 4.340 0.001 0.000 0.320 39 R C -1.619 174.815 176.300 0.223 0.000 0.956 39 R CA -0.613 55.593 56.100 0.177 0.000 0.836 39 R CB 1.248 31.595 30.300 0.078 0.000 1.151 39 R HN 0.042 nan 8.270 nan 0.000 0.450 40 Y N 0.641 120.981 120.300 0.067 0.000 2.592 40 Y HA 0.343 4.894 4.550 0.002 0.000 0.334 40 Y C -1.298 174.611 175.900 0.016 0.000 1.136 40 Y CA -0.782 57.294 58.100 -0.039 0.000 1.042 40 Y CB 1.729 40.080 38.460 -0.181 0.000 1.325 40 Y HN 0.602 nan 8.280 nan 0.000 0.457 41 c N 3.753 122.225 118.600 -0.213 0.000 2.340 41 c HA 0.981 5.551 4.570 0.001 0.000 0.323 41 c C -0.392 173.695 174.090 -0.005 0.000 1.260 41 c CA -0.469 55.856 56.329 -0.006 0.000 1.464 41 c CB 0.015 42.528 42.510 0.006 0.000 2.156 41 c HN 0.794 nan 8.230 nan 0.000 0.476 42 A N 2.385 125.309 122.820 0.173 0.000 2.572 42 A HA 1.037 5.357 4.320 0.001 0.000 0.295 42 A C -0.926 176.800 177.584 0.236 0.000 1.072 42 A CA -0.111 51.947 52.037 0.035 0.000 0.691 42 A CB 1.477 20.351 19.000 -0.210 0.000 1.291 42 A HN 1.666 nan 8.150 nan 0.000 0.404 43 A N 0.245 123.172 122.820 0.178 0.000 2.602 43 A HA 0.890 5.210 4.320 0.001 0.000 0.290 43 A C -1.222 176.394 177.584 0.052 0.000 1.114 43 A CA -0.065 52.027 52.037 0.092 0.000 0.683 43 A CB 1.002 20.011 19.000 0.013 0.000 1.281 43 A HN 2.324 nan 8.150 nan 0.000 0.416 44 L N -2.397 118.828 121.223 0.003 0.000 2.469 44 L HA 1.034 5.375 4.340 0.001 0.000 0.256 44 L C -0.398 176.472 176.870 0.001 0.000 1.006 44 L CA -0.913 53.954 54.840 0.045 0.000 0.832 44 L CB 1.856 43.959 42.059 0.073 0.000 1.421 44 L HN 1.341 nan 8.230 nan 0.000 0.410 45 A N 1.020 123.855 122.820 0.024 0.000 2.340 45 A HA 1.001 5.322 4.320 0.001 0.000 0.331 45 A C -0.520 177.096 177.584 0.054 0.000 1.140 45 A CA -0.122 51.911 52.037 -0.007 0.000 0.801 45 A CB 1.612 20.599 19.000 -0.021 0.000 1.234 45 A HN 1.446 nan 8.150 nan 0.000 0.469 46 A N 0.638 123.485 122.820 0.045 0.000 2.408 46 A HA 0.889 5.210 4.320 0.001 0.000 0.295 46 A C -0.140 177.571 177.584 0.212 0.000 1.040 46 A CA 0.127 52.254 52.037 0.150 0.000 0.707 46 A CB 1.312 20.302 19.000 -0.016 0.000 1.235 46 A HN 2.404 nan 8.150 nan 0.000 0.418 47 G N -0.094 108.905 108.800 0.332 0.000 2.506 47 G HA2 0.563 4.524 3.960 0.001 0.000 0.292 47 G HA3 0.563 4.524 3.960 0.001 0.000 0.292 47 G C -1.010 173.979 174.900 0.148 0.000 1.425 47 G CA -0.357 44.883 45.100 0.233 0.000 0.788 47 G HN 0.721 nan 8.290 nan 0.000 0.490 48 T N 0.603 115.209 114.554 0.086 0.000 2.799 48 T HA 0.659 5.010 4.350 0.001 0.000 0.286 48 T C 0.114 174.827 174.700 0.021 0.000 0.973 48 T CA 0.368 62.480 62.100 0.020 0.000 1.035 48 T CB 1.366 70.237 68.868 0.004 0.000 0.932 48 T HN 1.284 nan 8.240 nan 0.000 0.469 49 A N 2.345 125.172 122.820 0.011 0.000 2.332 49 A HA 0.627 4.947 4.320 0.001 0.000 0.300 49 A C 0.597 178.184 177.584 0.004 0.000 1.153 49 A CA -0.769 51.274 52.037 0.011 0.000 0.764 49 A CB 0.558 19.568 19.000 0.016 0.000 1.174 49 A HN 0.826 nan 8.150 nan 0.000 0.467 50 S N 1.337 117.039 115.700 0.003 0.000 3.550 50 S HA -0.123 4.348 4.470 0.001 0.000 0.372 50 S C 1.506 176.105 174.600 -0.002 0.000 0.966 50 S CA 1.843 60.044 58.200 0.001 0.000 1.229 50 S CB -1.427 61.774 63.200 0.001 0.000 0.917 50 S HN 2.780 nan 8.310 nan 0.000 0.496 51 G N -0.508 108.289 108.800 -0.004 0.000 2.205 51 G HA2 -0.311 3.650 3.960 0.001 0.000 0.261 51 G HA3 -0.311 3.650 3.960 0.001 0.000 0.261 51 G C -0.149 174.740 174.900 -0.018 0.000 0.980 51 G CA 0.643 45.738 45.100 -0.009 0.000 0.632 51 G HN 0.565 nan 8.290 nan 0.000 0.533 52 K N 0.136 120.525 120.400 -0.018 0.000 2.185 52 K HA 0.611 4.931 4.320 0.001 0.000 0.269 52 K C -0.236 176.334 176.600 -0.050 0.000 0.987 52 K CA -1.143 55.127 56.287 -0.028 0.000 0.865 52 K CB 2.252 34.744 32.500 -0.014 0.000 1.090 52 K HN 0.193 nan 8.250 nan 0.000 0.450 53 L N 3.705 124.871 121.223 -0.095 0.000 2.361 53 L HA 0.141 4.482 4.340 0.001 0.000 0.278 53 L C -0.401 176.399 176.870 -0.117 0.000 1.113 53 L CA 0.773 55.501 54.840 -0.187 0.000 0.849 53 L CB 0.108 41.971 42.059 -0.326 0.000 1.155 53 L HN 0.324 nan 8.230 nan 0.000 0.452 54 K N 4.749 125.127 120.400 -0.038 0.000 2.435 54 K HA 0.574 4.894 4.320 0.001 0.000 0.251 54 K C -1.099 175.578 176.600 0.128 0.000 0.954 54 K CA -0.685 55.628 56.287 0.043 0.000 0.820 54 K CB 2.236 34.768 32.500 0.054 0.000 1.292 54 K HN 0.546 nan 8.250 nan 0.000 0.436 55 E N 0.420 120.694 120.200 0.124 0.000 2.293 55 E HA 0.614 4.965 4.350 0.001 0.000 0.270 55 E C -1.305 175.385 176.600 0.150 0.000 0.879 55 E CA -1.014 55.469 56.400 0.139 0.000 0.756 55 E CB 2.466 32.228 29.700 0.103 0.000 1.208 55 E HN 0.617 nan 8.360 nan 0.000 0.428 56 A N 3.382 126.285 122.820 0.138 0.000 2.331 56 A HA 0.678 4.999 4.320 0.001 0.000 0.320 56 A C -0.927 176.765 177.584 0.180 0.000 1.138 56 A CA -0.564 51.575 52.037 0.169 0.000 0.790 56 A CB 0.499 19.588 19.000 0.149 0.000 1.206 56 A HN 0.508 nan 8.150 nan 0.000 0.470 57 L N 1.519 122.878 121.223 0.226 0.000 2.330 57 L HA 0.617 4.957 4.340 0.001 0.000 0.271 57 L C -0.905 176.119 176.870 0.256 0.000 1.013 57 L CA -0.879 54.074 54.840 0.188 0.000 0.816 57 L CB 1.834 43.984 42.059 0.153 0.000 1.287 57 L HN 0.780 nan 8.230 nan 0.000 0.435 58 Y N 0.758 121.028 120.300 -0.050 0.000 2.421 58 Y HA 0.527 5.078 4.550 0.001 0.000 0.339 58 Y C -1.187 174.515 175.900 -0.330 0.000 0.996 58 Y CA -0.684 57.240 58.100 -0.294 0.000 1.046 58 Y CB 1.322 39.621 38.460 -0.270 0.000 1.226 58 Y HN 0.514 nan 8.280 nan 0.000 0.445 59 H N 4.922 123.277 119.070 -1.190 0.000 2.538 59 H HA 0.494 5.051 4.556 0.001 0.000 0.353 59 H C -1.936 172.580 175.328 -1.352 0.000 1.109 59 H CA -0.744 54.627 56.048 -1.129 0.000 1.192 59 H CB 1.781 30.735 29.762 -1.348 0.000 1.555 59 H HN 0.620 nan 8.280 nan 0.000 0.518 60 Y N 1.826 121.437 120.300 -1.148 0.000 2.362 60 Y HA 0.202 4.753 4.550 0.001 0.000 0.326 60 Y C -1.461 173.824 175.900 -1.026 0.000 1.083 60 Y CA -1.007 56.546 58.100 -0.912 0.000 1.073 60 Y CB 1.524 39.566 38.460 -0.697 0.000 1.211 60 Y HN 0.638 nan 8.280 nan 0.000 0.433 61 D N 8.512 128.207 120.400 -1.174 0.000 2.347 61 D HA 0.245 4.885 4.640 0.001 0.000 0.235 61 D C -1.959 173.723 176.300 -1.029 0.000 1.149 61 D CA -2.167 51.268 54.000 -0.941 0.000 0.850 61 D CB 2.012 42.575 40.800 -0.394 0.000 1.061 61 D HN 0.382 nan 8.370 nan 0.000 0.487 62 P HA -0.065 nan 4.420 nan 0.000 0.233 62 P C 0.808 177.943 177.300 -0.274 0.000 1.167 62 P CA 0.502 63.310 63.100 -0.487 0.000 0.770 62 P CB 0.727 32.350 31.700 -0.130 0.000 0.837 63 K N -0.360 119.896 120.400 -0.240 0.000 2.172 63 K HA 0.052 4.372 4.320 0.001 0.000 0.203 63 K C 2.106 178.627 176.600 -0.131 0.000 1.040 63 K CA 1.795 58.005 56.287 -0.127 0.000 0.974 63 K CB -1.141 31.314 32.500 -0.074 0.000 0.857 63 K HN 0.210 nan 8.250 nan 0.000 0.464 64 T N -0.527 113.930 114.554 -0.161 0.000 3.067 64 T HA -0.030 4.321 4.350 0.001 0.000 0.261 64 T C 0.572 175.192 174.700 -0.133 0.000 1.110 64 T CA 0.400 62.432 62.100 -0.114 0.000 1.113 64 T CB 0.136 68.956 68.868 -0.079 0.000 0.917 64 T HN 0.100 nan 8.240 nan 0.000 0.499 65 Q N -0.280 119.358 119.800 -0.271 0.000 2.342 65 Q HA -0.162 4.179 4.340 0.001 0.000 0.196 65 Q C -0.261 175.662 176.000 -0.129 0.000 0.629 65 Q CA 1.260 56.933 55.803 -0.217 0.000 1.365 65 Q CB -2.501 26.248 28.738 0.018 0.000 1.406 65 Q HN 0.744 nan 8.270 nan 0.000 0.840 66 D N 0.680 120.993 120.400 -0.146 0.000 2.488 66 D HA 0.312 4.953 4.640 0.001 0.000 0.238 66 D C -0.282 176.004 176.300 -0.023 0.000 1.138 66 D CA 1.313 55.307 54.000 -0.010 0.000 0.873 66 D CB 0.637 41.464 40.800 0.046 0.000 1.183 66 D HN 0.150 nan 8.370 nan 0.000 0.458 67 T N 2.331 116.962 114.554 0.129 0.000 2.932 67 T HA 0.644 4.995 4.350 0.001 0.000 0.318 67 T C -1.720 173.080 174.700 0.168 0.000 1.265 67 T CA -0.700 61.405 62.100 0.008 0.000 1.036 67 T CB 0.225 69.176 68.868 0.138 0.000 1.209 67 T HN 0.333 nan 8.240 nan 0.000 0.484 68 F N 1.037 120.920 119.950 -0.111 0.000 2.703 68 F HA 0.747 5.274 4.527 0.001 0.000 0.308 68 F C -2.208 173.553 175.800 -0.064 0.000 1.126 68 F CA -1.526 56.468 58.000 -0.010 0.000 0.959 68 F CB 0.623 39.613 39.000 -0.016 0.000 1.297 68 F HN 0.507 nan 8.300 nan 0.000 0.441 69 Y N 0.319 120.806 120.300 0.312 0.000 2.487 69 Y HA 0.666 5.217 4.550 0.001 0.000 0.337 69 Y C -0.781 175.289 175.900 0.285 0.000 1.076 69 Y CA -0.495 57.770 58.100 0.275 0.000 1.115 69 Y CB 2.080 40.680 38.460 0.235 0.000 1.235 69 Y HN 0.653 nan 8.280 nan 0.000 0.468 70 D N 0.056 120.709 120.400 0.421 0.000 2.661 70 D HA 0.633 5.273 4.640 0.001 0.000 0.228 70 D C -1.565 174.916 176.300 0.302 0.000 1.183 70 D CA -0.503 53.703 54.000 0.344 0.000 0.844 70 D CB 2.476 43.456 40.800 0.301 0.000 1.555 70 D HN 0.136 nan 8.370 nan 0.000 0.453 71 V N 1.069 121.149 119.914 0.276 0.000 2.604 71 V HA 0.700 4.821 4.120 0.001 0.000 0.305 71 V C -0.651 175.589 176.094 0.243 0.000 1.043 71 V CA -0.547 61.886 62.300 0.223 0.000 0.888 71 V CB 1.912 33.830 31.823 0.158 0.000 0.995 71 V HN 0.608 nan 8.190 nan 0.000 0.429 72 S N 3.101 118.930 115.700 0.215 0.000 2.647 72 S HA 0.467 4.937 4.470 0.001 0.000 0.300 72 S C -0.765 173.891 174.600 0.093 0.000 1.129 72 S CA -0.799 57.520 58.200 0.197 0.000 1.029 72 S CB 1.405 64.782 63.200 0.295 0.000 1.007 72 S HN 0.808 nan 8.310 nan 0.000 0.484 73 E N 2.120 122.353 120.200 0.055 0.000 2.167 73 E HA 0.361 4.712 4.350 0.001 0.000 0.284 73 E C -1.012 175.578 176.600 -0.016 0.000 1.016 73 E CA -0.612 55.795 56.400 0.012 0.000 0.817 73 E CB 0.574 30.279 29.700 0.008 0.000 1.080 73 E HN 0.245 nan 8.360 nan 0.000 0.397 74 L N 3.588 124.782 121.223 -0.048 0.000 2.292 74 L HA 0.169 4.510 4.340 0.001 0.000 0.284 74 L C 0.052 176.929 176.870 0.010 0.000 1.065 74 L CA -0.265 54.548 54.840 -0.046 0.000 0.806 74 L CB 0.888 42.853 42.059 -0.158 0.000 1.175 74 L HN 0.415 nan 8.230 nan 0.000 0.431 75 Q N 2.118 121.959 119.800 0.068 0.000 2.235 75 Q HA 0.496 4.837 4.340 0.001 0.000 0.256 75 Q C -0.794 175.314 176.000 0.180 0.000 0.951 75 Q CA -0.713 55.137 55.803 0.079 0.000 0.890 75 Q CB 2.221 30.970 28.738 0.019 0.000 1.279 75 Q HN 0.309 nan 8.270 nan 0.000 0.444 76 V N 3.224 123.223 119.914 0.142 0.000 2.432 76 V HA 0.089 4.210 4.120 0.001 0.000 0.275 76 V C 1.004 177.091 176.094 -0.012 0.000 1.043 76 V CA -0.195 62.166 62.300 0.101 0.000 0.925 76 V CB 1.080 32.962 31.823 0.098 0.000 0.985 76 V HN 0.683 nan 8.190 nan 0.000 0.466 77 E N 2.488 122.630 120.200 -0.096 0.000 2.201 77 E HA 0.143 4.493 4.350 0.001 0.000 0.193 77 E C 0.686 177.229 176.600 -0.095 0.000 0.957 77 E CA 0.793 57.142 56.400 -0.084 0.000 0.858 77 E CB 0.651 30.303 29.700 -0.079 0.000 0.816 77 E HN 0.833 nan 8.360 nan 0.000 0.475 78 S N -0.633 114.973 115.700 -0.156 0.000 2.643 78 S HA 0.303 4.773 4.470 0.001 0.000 0.266 78 S C -0.976 173.531 174.600 -0.155 0.000 1.130 78 S CA -1.021 57.111 58.200 -0.113 0.000 0.817 78 S CB 0.946 64.094 63.200 -0.086 0.000 1.107 78 S HN 0.028 nan 8.310 nan 0.000 0.471 79 L N 2.292 123.484 121.223 -0.050 0.000 2.534 79 L HA 0.513 4.854 4.340 0.001 0.000 0.271 79 L C 1.413 178.256 176.870 -0.045 0.000 1.178 79 L CA 2.348 57.215 54.840 0.043 0.000 0.907 79 L CB -0.529 41.604 42.059 0.124 0.000 1.164 79 L HN 1.747 nan 8.230 nan 0.000 0.482 80 G N 3.169 111.932 108.800 -0.062 0.000 2.162 80 G HA2 -0.284 3.676 3.960 0.001 0.000 0.260 80 G HA3 -0.284 3.676 3.960 0.001 0.000 0.260 80 G C 0.354 174.940 174.900 -0.524 0.000 0.976 80 G CA 0.475 45.321 45.100 -0.424 0.000 0.655 80 G HN 0.606 nan 8.290 nan 0.000 0.533 81 K N -0.393 119.521 120.400 -0.809 0.000 2.507 81 K HA 0.628 4.949 4.320 0.001 0.000 0.252 81 K C -1.217 174.932 176.600 -0.750 0.000 0.943 81 K CA -0.676 55.289 56.287 -0.537 0.000 0.808 81 K CB 1.619 33.962 32.500 -0.263 0.000 1.142 81 K HN 0.190 nan 8.250 nan 0.000 0.426 82 Y N -0.398 119.991 120.300 0.149 0.000 2.576 82 Y HA 0.421 4.972 4.550 0.002 0.000 0.346 82 Y C 0.048 176.021 175.900 0.121 0.000 1.018 82 Y CA -0.985 57.195 58.100 0.134 0.000 1.050 82 Y CB 2.425 40.997 38.460 0.187 0.000 1.280 82 Y HN 0.305 nan 8.280 nan 0.000 0.474 83 T N 1.755 116.429 114.554 0.201 0.000 2.812 83 T HA 0.776 5.126 4.350 0.001 0.000 0.282 83 T C -0.944 173.765 174.700 0.015 0.000 0.990 83 T CA -0.722 61.444 62.100 0.110 0.000 0.960 83 T CB 1.038 69.914 68.868 0.013 0.000 0.948 83 T HN 0.741 nan 8.240 nan 0.000 0.438 84 A N 4.049 126.796 122.820 -0.122 0.000 2.332 84 A HA 0.607 4.927 4.320 0.001 0.000 0.300 84 A C 0.353 177.882 177.584 -0.091 0.000 1.153 84 A CA -1.092 50.775 52.037 -0.283 0.000 0.764 84 A CB 0.489 18.909 19.000 -0.968 0.000 1.174 84 A HN 0.961 nan 8.150 nan 0.000 0.467 85 N N 0.834 119.540 118.700 0.009 0.000 2.263 85 N HA 0.577 5.317 4.740 0.001 0.000 0.239 85 N C -0.539 175.127 175.510 0.261 0.000 1.317 85 N CA 0.104 53.194 53.050 0.066 0.000 0.909 85 N CB 0.430 38.914 38.487 -0.004 0.000 1.171 85 N HN 0.686 nan 8.380 nan 0.000 0.492 86 F N -3.418 116.622 119.950 0.150 0.000 2.650 86 F HA 0.472 4.999 4.527 0.001 0.000 0.310 86 F C -1.554 174.329 175.800 0.138 0.000 1.112 86 F CA -1.306 56.808 58.000 0.191 0.000 0.986 86 F CB 1.322 40.501 39.000 0.299 0.000 1.285 86 F HN 0.541 nan 8.300 nan 0.000 0.440 87 K N 2.161 122.756 120.400 0.325 0.000 2.345 87 K HA 0.493 4.814 4.320 0.001 0.000 0.255 87 K C -1.341 175.439 176.600 0.299 0.000 0.934 87 K CA -1.004 55.420 56.287 0.228 0.000 0.801 87 K CB 2.817 35.396 32.500 0.132 0.000 1.137 87 K HN 0.812 nan 8.250 nan 0.000 0.424 88 K N 2.832 123.395 120.400 0.271 0.000 2.322 88 K HA 0.178 4.499 4.320 0.001 0.000 0.283 88 K C -0.394 176.327 176.600 0.202 0.000 1.042 88 K CA -0.587 55.850 56.287 0.251 0.000 0.958 88 K CB 0.846 33.458 32.500 0.187 0.000 0.984 88 K HN 0.632 nan 8.250 nan 0.000 0.473 89 V N 0.387 120.441 119.914 0.233 0.000 3.102 89 V HA 0.435 4.555 4.120 0.001 0.000 0.312 89 V C -0.653 175.565 176.094 0.207 0.000 1.135 89 V CA -1.136 61.272 62.300 0.180 0.000 1.022 89 V CB 1.620 33.529 31.823 0.145 0.000 1.056 89 V HN 0.938 nan 8.190 nan 0.000 0.436 90 D N 1.364 121.842 120.400 0.130 0.000 2.414 90 D HA 0.156 4.796 4.640 0.001 0.000 0.259 90 D C 1.041 177.311 176.300 -0.049 0.000 1.269 90 D CA 0.028 54.096 54.000 0.114 0.000 1.028 90 D CB 0.592 41.439 40.800 0.079 0.000 1.093 90 D HN 0.850 nan 8.370 nan 0.000 0.545 91 K N -0.855 119.431 120.400 -0.189 0.000 2.362 91 K HA -0.064 4.257 4.320 0.001 0.000 0.200 91 K C 0.467 176.872 176.600 -0.326 0.000 1.046 91 K CA 0.712 56.637 56.287 -0.603 0.000 0.952 91 K CB -0.269 31.950 32.500 -0.468 0.000 0.753 91 K HN 0.145 nan 8.250 nan 0.000 0.466 92 N N 0.458 119.067 118.700 -0.152 0.000 2.280 92 N HA 0.059 4.800 4.740 0.001 0.000 0.192 92 N C 0.677 176.155 175.510 -0.054 0.000 1.109 92 N CA 0.885 53.881 53.050 -0.090 0.000 0.855 92 N CB 1.139 39.597 38.487 -0.048 0.000 0.974 92 N HN 0.551 nan 8.380 nan 0.000 0.482 93 G N 0.705 109.478 108.800 -0.044 0.000 2.157 93 G HA2 -0.247 3.714 3.960 0.001 0.000 0.248 93 G HA3 -0.247 3.714 3.960 0.001 0.000 0.248 93 G C -0.175 174.740 174.900 0.024 0.000 0.979 93 G CA -0.444 44.656 45.100 0.001 0.000 0.650 93 G HN 0.275 nan 8.290 nan 0.000 0.529 94 N N 0.508 119.222 118.700 0.023 0.000 2.497 94 N HA 0.334 5.074 4.740 0.001 0.000 0.268 94 N C 0.518 176.060 175.510 0.054 0.000 1.171 94 N CA 0.014 53.084 53.050 0.034 0.000 0.948 94 N CB 1.842 40.346 38.487 0.029 0.000 1.069 94 N HN 0.103 nan 8.380 nan 0.000 0.460 95 V N 3.249 123.195 119.914 0.053 0.000 2.508 95 V HA 0.031 4.152 4.120 0.001 0.000 0.281 95 V C 1.451 177.583 176.094 0.064 0.000 1.041 95 V CA 0.272 62.610 62.300 0.064 0.000 1.016 95 V CB 0.838 32.692 31.823 0.052 0.000 0.984 95 V HN 0.648 nan 8.190 nan 0.000 0.478 96 K N 3.161 123.609 120.400 0.080 0.000 2.287 96 K HA 0.295 4.616 4.320 0.001 0.000 0.199 96 K C -0.365 176.271 176.600 0.061 0.000 1.061 96 K CA 0.471 56.801 56.287 0.072 0.000 0.976 96 K CB 0.898 33.453 32.500 0.091 0.000 0.898 96 K HN 0.481 nan 8.250 nan 0.000 0.492 97 V N 1.732 121.689 119.914 0.073 0.000 2.488 97 V HA 0.362 4.482 4.120 0.001 0.000 0.293 97 V C -0.560 175.567 176.094 0.055 0.000 1.027 97 V CA -1.235 61.099 62.300 0.057 0.000 0.862 97 V CB 1.291 33.151 31.823 0.062 0.000 1.008 97 V HN 0.230 nan 8.190 nan 0.000 0.428 98 A N 4.206 127.043 122.820 0.028 0.000 2.406 98 A HA 0.558 4.879 4.320 0.001 0.000 0.243 98 A C 0.379 177.953 177.584 -0.017 0.000 1.082 98 A CA -0.126 51.920 52.037 0.015 0.000 0.786 98 A CB 0.366 19.369 19.000 0.005 0.000 1.029 98 A HN 0.828 nan 8.150 nan 0.000 0.495 99 V N 1.187 121.087 119.914 -0.023 0.000 2.720 99 V HA 0.314 4.435 4.120 0.001 0.000 0.307 99 V C 0.903 176.947 176.094 -0.084 0.000 1.071 99 V CA 1.343 63.598 62.300 -0.075 0.000 1.199 99 V CB 0.608 32.406 31.823 -0.042 0.000 0.900 99 V HN 1.063 nan 8.190 nan 0.000 0.494 100 T N 3.709 118.185 114.554 -0.130 0.000 2.923 100 T HA 0.642 4.993 4.350 0.001 0.000 0.311 100 T C -0.372 174.275 174.700 -0.089 0.000 1.183 100 T CA 0.034 62.081 62.100 -0.090 0.000 1.020 100 T CB 1.412 70.237 68.868 -0.073 0.000 1.165 100 T HN 1.142 nan 8.240 nan 0.000 0.482 101 A N 1.409 124.199 122.820 -0.050 0.000 2.540 101 A HA 0.532 4.853 4.320 0.001 0.000 0.239 101 A C 1.610 179.199 177.584 0.008 0.000 1.061 101 A CA 0.901 52.922 52.037 -0.026 0.000 0.758 101 A CB -0.979 18.005 19.000 -0.028 0.000 0.991 101 A HN 2.207 nan 8.150 nan 0.000 0.502 102 G N 1.731 110.581 108.800 0.082 0.000 2.234 102 G HA2 -0.218 3.743 3.960 0.001 0.000 0.235 102 G HA3 -0.218 3.743 3.960 0.001 0.000 0.235 102 G C 0.071 175.048 174.900 0.129 0.000 0.997 102 G CA 0.272 45.458 45.100 0.144 0.000 0.623 102 G HN 0.828 nan 8.290 nan 0.000 0.514 103 N N 0.876 119.570 118.700 -0.009 0.000 2.589 103 N HA 0.622 5.363 4.740 0.001 0.000 0.232 103 N C -0.617 174.752 175.510 -0.235 0.000 1.015 103 N CA -0.155 52.731 53.050 -0.273 0.000 0.931 103 N CB 0.483 38.528 38.487 -0.736 0.000 1.150 103 N HN 0.741 nan 8.380 nan 0.000 0.512 104 Y N -0.084 120.327 120.300 0.184 0.000 2.609 104 Y HA 0.647 5.197 4.550 0.000 0.000 0.336 104 Y C -1.626 174.632 175.900 0.596 0.000 1.129 104 Y CA -1.653 56.627 58.100 0.299 0.000 1.040 104 Y CB 0.692 39.190 38.460 0.063 0.000 1.310 104 Y HN 0.264 nan 8.280 nan 0.000 0.460 105 Y N -0.492 120.089 120.300 0.468 0.000 2.499 105 Y HA 0.808 5.358 4.550 0.001 0.000 0.347 105 Y C -0.272 175.897 175.900 0.448 0.000 0.987 105 Y CA -1.040 57.249 58.100 0.315 0.000 1.044 105 Y CB 1.412 40.002 38.460 0.216 0.000 1.245 105 Y HN 0.878 nan 8.280 nan 0.000 0.461 106 T N -0.027 114.838 114.554 0.518 0.000 2.918 106 T HA 0.628 4.978 4.350 0.001 0.000 0.283 106 T C -1.277 173.763 174.700 0.566 0.000 1.001 106 T CA -0.388 61.981 62.100 0.447 0.000 1.041 106 T CB 1.239 70.334 68.868 0.379 0.000 1.028 106 T HN 0.701 nan 8.240 nan 0.000 0.511 107 F N 0.831 120.976 119.950 0.324 0.000 2.607 107 F HA 0.494 5.022 4.527 0.001 0.000 0.322 107 F C -0.948 175.001 175.800 0.247 0.000 1.176 107 F CA -0.350 57.853 58.000 0.338 0.000 0.977 107 F CB 2.012 41.285 39.000 0.456 0.000 1.242 107 F HN 0.792 nan 8.300 nan 0.000 0.465 108 T N 5.526 119.966 114.554 -0.189 0.000 2.841 108 T HA 0.434 4.784 4.350 0.001 0.000 0.285 108 T C -0.993 173.446 174.700 -0.436 0.000 0.991 108 T CA -0.587 61.389 62.100 -0.207 0.000 0.966 108 T CB 1.679 70.479 68.868 -0.113 0.000 0.962 108 T HN 0.279 nan 8.240 nan 0.000 0.438 109 V N 5.499 125.111 119.914 -0.503 0.000 2.339 109 V HA 0.158 4.279 4.120 0.001 0.000 0.261 109 V C 1.167 177.011 176.094 -0.417 0.000 1.058 109 V CA -0.101 61.821 62.300 -0.630 0.000 0.897 109 V CB 0.161 31.341 31.823 -1.072 0.000 1.052 109 V HN 0.961 nan 8.190 nan 0.000 0.480 110 M N 3.777 123.252 119.600 -0.209 0.000 2.349 110 M HA 0.120 4.601 4.480 0.001 0.000 0.266 110 M C 0.250 176.577 176.300 0.045 0.000 1.076 110 M CA 1.498 56.763 55.300 -0.057 0.000 1.126 110 M CB 0.208 32.831 32.600 0.039 0.000 1.392 110 M HN 0.641 nan 8.290 nan 0.000 0.440 111 Y N -0.473 119.776 120.300 -0.085 0.000 2.521 111 Y HA 0.619 5.170 4.550 0.001 0.000 0.332 111 Y C -1.932 173.973 175.900 0.009 0.000 1.121 111 Y CA -1.402 56.689 58.100 -0.016 0.000 1.037 111 Y CB 1.273 39.722 38.460 -0.018 0.000 1.330 111 Y HN -0.088 nan 8.280 nan 0.000 0.452 112 A N 4.268 126.515 122.820 -0.956 0.000 2.589 112 A HA 0.686 5.006 4.320 0.001 0.000 0.296 112 A C -1.824 175.413 177.584 -0.579 0.000 1.062 112 A CA -0.202 51.526 52.037 -0.515 0.000 0.686 112 A CB 1.455 20.492 19.000 0.062 0.000 1.282 112 A HN 0.853 nan 8.150 nan 0.000 0.404 113 D N -0.661 119.657 120.400 -0.136 0.000 2.837 113 D HA 0.365 5.006 4.640 0.001 0.000 0.294 113 D C -0.118 176.308 176.300 0.211 0.000 1.158 113 D CA -0.220 53.808 54.000 0.048 0.000 1.073 113 D CB 0.145 41.016 40.800 0.117 0.000 1.419 113 D HN 0.219 nan 8.370 nan 0.000 0.584 114 D N -0.738 119.753 120.400 0.151 0.000 2.264 114 D HA -0.046 4.595 4.640 0.001 0.000 0.208 114 D C 0.893 177.258 176.300 0.109 0.000 0.966 114 D CA 1.083 55.150 54.000 0.113 0.000 0.864 114 D CB 0.173 41.001 40.800 0.045 0.000 0.933 114 D HN 0.230 nan 8.370 nan 0.000 0.499 115 S N -0.664 115.151 115.700 0.192 0.000 2.549 115 S HA 0.067 4.538 4.470 0.001 0.000 0.225 115 S C 0.727 175.571 174.600 0.407 0.000 1.039 115 S CA -0.367 57.938 58.200 0.175 0.000 0.942 115 S CB 0.966 64.237 63.200 0.119 0.000 0.881 115 S HN 0.260 nan 8.310 nan 0.000 0.503 116 S N 0.451 116.466 115.700 0.525 0.000 2.588 116 S HA 0.928 5.398 4.470 0.001 0.000 0.275 116 S C -0.966 173.812 174.600 0.295 0.000 1.130 116 S CA -0.550 57.926 58.200 0.460 0.000 0.855 116 S CB 2.085 65.468 63.200 0.306 0.000 1.116 116 S HN 0.442 nan 8.310 nan 0.000 0.472 117 A N 0.354 123.238 122.820 0.106 0.000 2.612 117 A HA 0.792 5.112 4.320 0.001 0.000 0.293 117 A C -2.082 175.533 177.584 0.052 0.000 1.075 117 A CA -0.691 51.329 52.037 -0.029 0.000 0.680 117 A CB 1.435 20.168 19.000 -0.445 0.000 1.279 117 A HN 1.534 nan 8.150 nan 0.000 0.411 118 L N 1.705 122.974 121.223 0.076 0.000 2.376 118 L HA 0.863 5.204 4.340 0.001 0.000 0.275 118 L C -0.960 175.903 176.870 -0.012 0.000 0.987 118 L CA -0.474 54.417 54.840 0.084 0.000 0.828 118 L CB 1.308 43.442 42.059 0.126 0.000 1.249 118 L HN 0.877 nan 8.230 nan 0.000 0.409 119 I N 1.314 121.871 120.570 -0.022 0.000 3.002 119 I HA 0.618 4.788 4.170 0.001 0.000 0.310 119 I C -1.063 175.031 176.117 -0.038 0.000 1.087 119 I CA -0.327 60.844 61.300 -0.215 0.000 1.017 119 I CB 1.901 39.569 38.000 -0.554 0.000 1.226 119 I HN 0.683 nan 8.210 nan 0.000 0.443 120 H N 1.843 120.747 119.070 -0.278 0.000 2.538 120 H HA 0.653 5.210 4.556 0.001 0.000 0.353 120 H C -1.608 173.546 175.328 -0.291 0.000 1.109 120 H CA -0.354 55.499 56.048 -0.326 0.000 1.192 120 H CB 1.982 31.554 29.762 -0.316 0.000 1.555 120 H HN 0.881 nan 8.280 nan 0.000 0.518 121 T N 3.636 117.747 114.554 -0.737 0.000 2.912 121 T HA 0.349 4.700 4.350 0.001 0.000 0.299 121 T C -1.360 173.016 174.700 -0.540 0.000 1.052 121 T CA -0.489 61.403 62.100 -0.346 0.000 0.996 121 T CB 0.486 69.336 68.868 -0.030 0.000 1.070 121 T HN 0.674 nan 8.240 nan 0.000 0.465 122 c N 6.632 125.145 118.600 -0.145 0.000 2.316 122 c HA 0.779 5.349 4.570 0.001 0.000 0.324 122 c C -0.459 173.595 174.090 -0.061 0.000 1.226 122 c CA -0.909 55.347 56.329 -0.121 0.000 1.450 122 c CB -0.941 41.596 42.510 0.044 0.000 2.123 122 c HN 0.905 nan 8.230 nan 0.000 0.454 123 L N 7.551 128.664 121.223 -0.182 0.000 2.276 123 L HA 0.552 4.893 4.340 0.001 0.000 0.286 123 L C -0.303 176.362 176.870 -0.341 0.000 1.061 123 L CA 0.562 55.321 54.840 -0.135 0.000 0.807 123 L CB 0.381 42.349 42.059 -0.152 0.000 1.177 123 L HN 0.663 nan 8.230 nan 0.000 0.429 124 H N 5.600 124.554 119.070 -0.193 0.000 2.539 124 H HA 0.345 4.901 4.556 0.000 0.000 0.332 124 H C -0.865 174.439 175.328 -0.041 0.000 1.031 124 H CA -0.649 55.254 56.048 -0.242 0.000 1.206 124 H CB 1.557 30.938 29.762 -0.634 0.000 1.446 124 H HN 0.511 nan 8.280 nan 0.000 0.496 125 K N 2.960 123.422 120.400 0.103 0.000 2.756 125 K HA 0.264 4.585 4.320 0.001 0.000 0.218 125 K C 0.763 177.406 176.600 0.071 0.000 1.057 125 K CA 0.036 56.411 56.287 0.147 0.000 1.056 125 K CB 0.619 33.218 32.500 0.166 0.000 1.235 125 K HN 0.909 nan 8.250 nan 0.000 0.547 126 G N 3.628 112.467 108.800 0.065 0.000 2.699 126 G HA2 -0.446 3.515 3.960 0.001 0.000 0.347 126 G HA3 -0.446 3.515 3.960 0.001 0.000 0.347 126 G C 0.788 175.708 174.900 0.033 0.000 1.225 126 G CA 0.888 46.014 45.100 0.043 0.000 0.973 126 G HN 0.617 nan 8.290 nan 0.000 0.551 127 N N 1.760 120.469 118.700 0.015 0.000 2.395 127 N HA 0.050 4.791 4.740 0.001 0.000 0.175 127 N C 0.935 176.444 175.510 -0.003 0.000 1.029 127 N CA 1.086 54.141 53.050 0.008 0.000 0.897 127 N CB -0.089 38.399 38.487 0.000 0.000 0.991 127 N HN 0.683 nan 8.380 nan 0.000 0.441 128 K N 1.181 121.573 120.400 -0.013 0.000 2.440 128 K HA 0.009 4.330 4.320 0.001 0.000 0.270 128 K C -0.500 176.077 176.600 -0.038 0.000 0.980 128 K CA 0.106 56.374 56.287 -0.032 0.000 0.953 128 K CB 0.511 32.981 32.500 -0.050 0.000 0.925 128 K HN -0.035 nan 8.250 nan 0.000 0.497 129 D N 1.984 122.357 120.400 -0.045 0.000 2.414 129 D HA 0.368 5.008 4.640 0.001 0.000 0.232 129 D C -1.351 174.902 176.300 -0.078 0.000 1.070 129 D CA -0.545 53.423 54.000 -0.053 0.000 0.839 129 D CB 0.494 41.274 40.800 -0.033 0.000 1.079 129 D HN 0.279 nan 8.370 nan 0.000 0.521 130 L N 2.426 123.579 121.223 -0.116 0.000 2.341 130 L HA 0.861 5.202 4.340 0.001 0.000 0.267 130 L C 0.856 177.637 176.870 -0.148 0.000 1.009 130 L CA -0.873 53.883 54.840 -0.140 0.000 0.819 130 L CB 2.076 44.030 42.059 -0.174 0.000 1.323 130 L HN 0.388 nan 8.230 nan 0.000 0.425 131 G N -1.266 107.455 108.800 -0.132 0.000 2.597 131 G HA2 0.419 4.379 3.960 0.001 0.000 0.317 131 G HA3 0.419 4.379 3.960 0.001 0.000 0.317 131 G C -1.089 173.719 174.900 -0.153 0.000 1.230 131 G CA -0.639 44.395 45.100 -0.110 0.000 0.996 131 G HN 0.558 nan 8.290 nan 0.000 0.490 132 D N -0.174 120.155 120.400 -0.118 0.000 2.458 132 D HA 0.124 4.764 4.640 0.001 0.000 0.243 132 D C -0.666 175.442 176.300 -0.320 0.000 1.146 132 D CA 0.582 54.450 54.000 -0.219 0.000 0.877 132 D CB 1.998 42.782 40.800 -0.027 0.000 1.176 132 D HN 0.033 nan 8.370 nan 0.000 0.461 133 L N 4.096 124.999 121.223 -0.533 0.000 2.376 133 L HA 0.303 4.643 4.340 0.001 0.000 0.275 133 L C -1.616 174.988 176.870 -0.443 0.000 0.987 133 L CA -0.663 53.963 54.840 -0.357 0.000 0.828 133 L CB 1.139 43.038 42.059 -0.266 0.000 1.249 133 L HN 0.201 nan 8.230 nan 0.000 0.409 134 Y N 3.617 123.871 120.300 -0.076 0.000 2.361 134 Y HA 0.804 5.354 4.550 0.000 0.000 0.332 134 Y C 0.341 176.333 175.900 0.154 0.000 1.101 134 Y CA -0.427 57.703 58.100 0.050 0.000 1.137 134 Y CB 2.010 40.552 38.460 0.136 0.000 1.207 134 Y HN 0.728 nan 8.280 nan 0.000 0.463 135 A N 2.053 125.093 122.820 0.367 0.000 2.398 135 A HA 0.685 5.006 4.320 0.001 0.000 0.301 135 A C -1.578 176.205 177.584 0.331 0.000 1.041 135 A CA -0.711 51.541 52.037 0.358 0.000 0.711 135 A CB 0.866 19.991 19.000 0.209 0.000 1.240 135 A HN 0.506 nan 8.150 nan 0.000 0.420 136 V N 3.753 123.889 119.914 0.369 0.000 2.461 136 V HA 0.364 4.485 4.120 0.001 0.000 0.275 136 V C 0.005 176.232 176.094 0.222 0.000 1.047 136 V CA 0.076 62.515 62.300 0.231 0.000 0.955 136 V CB 0.741 32.686 31.823 0.203 0.000 0.988 136 V HN 0.718 nan 8.190 nan 0.000 0.471 137 L N 4.886 126.208 121.223 0.165 0.000 2.330 137 L HA 0.693 5.033 4.340 0.001 0.000 0.271 137 L C -0.071 177.007 176.870 0.345 0.000 1.013 137 L CA -0.550 54.425 54.840 0.226 0.000 0.816 137 L CB 1.813 43.903 42.059 0.052 0.000 1.287 137 L HN 0.583 nan 8.230 nan 0.000 0.435 138 N N 0.237 119.219 118.700 0.471 0.000 2.396 138 N HA 0.299 5.040 4.740 0.001 0.000 0.275 138 N C 0.060 175.824 175.510 0.424 0.000 1.218 138 N CA -0.626 52.699 53.050 0.458 0.000 0.812 138 N CB 2.547 41.197 38.487 0.271 0.000 1.592 138 N HN 0.508 nan 8.380 nan 0.000 0.480 139 R N 0.541 121.146 120.500 0.177 0.000 2.189 139 R HA -0.022 4.318 4.340 0.001 0.000 0.223 139 R C 0.209 176.603 176.300 0.156 0.000 1.092 139 R CA 0.693 56.764 56.100 -0.049 0.000 0.989 139 R CB -0.965 29.191 30.300 -0.240 0.000 0.876 139 R HN 0.497 nan 8.270 nan 0.000 0.457 140 N N 1.571 120.356 118.700 0.143 0.000 2.444 140 N HA 0.016 4.757 4.740 0.001 0.000 0.262 140 N C 0.770 176.262 175.510 -0.029 0.000 0.974 140 N CA -0.246 52.828 53.050 0.040 0.000 0.933 140 N CB 1.281 39.778 38.487 0.017 0.000 1.137 140 N HN 0.010 nan 8.380 nan 0.000 0.498 141 K N 1.914 122.085 120.400 -0.382 0.000 2.281 141 K HA -0.089 4.232 4.320 0.001 0.000 0.203 141 K C -0.296 176.232 176.600 -0.120 0.000 1.046 141 K CA 1.258 57.238 56.287 -0.513 0.000 0.938 141 K CB 0.188 32.098 32.500 -0.982 0.000 0.737 141 K HN 0.397 nan 8.250 nan 0.000 0.458 142 D N 1.024 121.379 120.400 -0.075 0.000 2.349 142 D HA 0.120 4.761 4.640 0.001 0.000 0.214 142 D C -0.055 176.263 176.300 0.029 0.000 1.063 142 D CA 0.158 54.155 54.000 -0.004 0.000 0.847 142 D CB 0.548 41.339 40.800 -0.015 0.000 0.933 142 D HN 0.358 nan 8.370 nan 0.000 0.513 143 A N 1.126 123.971 122.820 0.041 0.000 2.492 143 A HA 0.476 4.796 4.320 0.001 0.000 0.254 143 A C 0.648 178.275 177.584 0.072 0.000 1.091 143 A CA -0.259 51.811 52.037 0.055 0.000 0.768 143 A CB 0.305 19.346 19.000 0.070 0.000 1.028 143 A HN 0.158 nan 8.150 nan 0.000 0.498 144 A N 2.430 125.284 122.820 0.056 0.000 2.445 144 A HA 0.536 4.857 4.320 0.001 0.000 0.242 144 A C 0.935 178.537 177.584 0.030 0.000 1.075 144 A CA 0.212 52.286 52.037 0.062 0.000 0.777 144 A CB -0.127 18.901 19.000 0.047 0.000 1.013 144 A HN 2.188 nan 8.150 nan 0.000 0.493 145 A N 2.031 124.853 122.820 0.004 0.000 2.492 145 A HA 0.505 4.826 4.320 0.001 0.000 0.254 145 A C 0.950 178.426 177.584 -0.180 0.000 1.091 145 A CA 0.377 52.325 52.037 -0.148 0.000 0.768 145 A CB -0.493 18.244 19.000 -0.439 0.000 1.028 145 A HN 1.600 nan 8.150 nan 0.000 0.498 146 G N 0.754 109.470 108.800 -0.139 0.000 2.557 146 G HA2 0.368 4.328 3.960 0.001 0.000 0.292 146 G HA3 0.368 4.328 3.960 0.001 0.000 0.292 146 G C 0.273 175.062 174.900 -0.184 0.000 1.237 146 G CA -0.229 44.800 45.100 -0.118 0.000 0.978 146 G HN 0.640 nan 8.290 nan 0.000 0.498 147 D N -0.466 119.851 120.400 -0.137 0.000 2.178 147 D HA -0.076 4.565 4.640 0.001 0.000 0.201 147 D C 2.320 178.499 176.300 -0.202 0.000 0.980 147 D CA 0.912 54.816 54.000 -0.159 0.000 0.842 147 D CB 0.192 40.930 40.800 -0.102 0.000 0.948 147 D HN 0.409 nan 8.370 nan 0.000 0.472 148 K N 0.375 120.666 120.400 -0.182 0.000 2.002 148 K HA -0.084 4.236 4.320 0.001 0.000 0.209 148 K C 2.136 178.410 176.600 -0.543 0.000 1.048 148 K CA 0.637 56.753 56.287 -0.286 0.000 0.930 148 K CB -0.355 32.084 32.500 -0.101 0.000 0.714 148 K HN -0.039 nan 8.250 nan 0.000 0.438 149 V N 1.942 121.609 119.914 -0.411 0.000 2.548 149 V HA -0.206 3.915 4.120 0.001 0.000 0.249 149 V C 1.763 177.587 176.094 -0.449 0.000 1.055 149 V CA 1.658 63.696 62.300 -0.436 0.000 1.065 149 V CB -0.198 31.520 31.823 -0.174 0.000 0.681 149 V HN 0.272 nan 8.190 nan 0.000 0.462 150 K N -0.259 119.857 120.400 -0.473 0.000 2.097 150 K HA -0.113 4.208 4.320 0.001 0.000 0.206 150 K C 2.312 178.710 176.600 -0.337 0.000 1.049 150 K CA 1.640 57.615 56.287 -0.520 0.000 0.933 150 K CB -0.302 31.879 32.500 -0.531 0.000 0.717 150 K HN 0.417 nan 8.250 nan 0.000 0.442 151 S N 1.025 116.547 115.700 -0.297 0.000 2.382 151 S HA -0.137 4.334 4.470 0.001 0.000 0.228 151 S C 2.136 176.598 174.600 -0.230 0.000 1.027 151 S CA 1.202 59.266 58.200 -0.227 0.000 0.991 151 S CB -0.196 62.885 63.200 -0.198 0.000 0.823 151 S HN 0.435 nan 8.310 nan 0.000 0.469 152 A N 1.081 123.702 122.820 -0.332 0.000 1.933 152 A HA -0.039 4.282 4.320 0.001 0.000 0.218 152 A C 2.309 179.798 177.584 -0.160 0.000 1.175 152 A CA 1.353 53.236 52.037 -0.257 0.000 0.628 152 A CB -0.841 17.934 19.000 -0.375 0.000 0.814 152 A HN 0.341 nan 8.150 nan 0.000 0.444 153 V N -0.127 119.667 119.914 -0.200 0.000 2.295 153 V HA -0.244 3.877 4.120 0.001 0.000 0.246 153 V C 2.803 178.840 176.094 -0.095 0.000 1.049 153 V CA 2.398 64.608 62.300 -0.150 0.000 1.024 153 V CB -0.858 30.820 31.823 -0.243 0.000 0.648 153 V HN 0.569 nan 8.190 nan 0.000 0.447 154 S N 0.198 115.837 115.700 -0.102 0.000 2.370 154 S HA -0.188 4.283 4.470 0.001 0.000 0.226 154 S C 2.156 176.722 174.600 -0.057 0.000 1.033 154 S CA 1.444 59.605 58.200 -0.065 0.000 1.011 154 S CB -0.502 62.656 63.200 -0.070 0.000 0.852 154 S HN 0.666 nan 8.310 nan 0.000 0.457 155 A N 1.063 123.842 122.820 -0.068 0.000 2.015 155 A HA 0.251 4.572 4.320 0.001 0.000 0.219 155 A C 2.095 179.658 177.584 -0.034 0.000 1.163 155 A CA 1.335 53.344 52.037 -0.046 0.000 0.646 155 A CB -0.645 18.327 19.000 -0.047 0.000 0.806 155 A HN 0.498 nan 8.150 nan 0.000 0.448 156 A N -1.557 121.237 122.820 -0.044 0.000 2.235 156 A HA 0.324 4.645 4.320 0.001 0.000 0.208 156 A C 1.117 178.670 177.584 -0.051 0.000 1.172 156 A CA 1.217 53.228 52.037 -0.043 0.000 0.786 156 A CB -0.873 18.087 19.000 -0.067 0.000 0.804 156 A HN 0.870 nan 8.150 nan 0.000 0.479 157 T N -0.966 113.563 114.554 -0.041 0.000 4.290 157 T HA -0.149 4.201 4.350 0.001 0.000 0.334 157 T C -0.032 174.647 174.700 -0.034 0.000 0.761 157 T CA 1.165 63.247 62.100 -0.029 0.000 1.950 157 T CB -2.286 66.572 68.868 -0.018 0.000 1.898 157 T HN 0.434 nan 8.240 nan 0.000 0.906 158 L N 0.163 121.363 121.223 -0.038 0.000 2.313 158 L HA 0.645 4.986 4.340 0.001 0.000 0.268 158 L C 0.371 177.275 176.870 0.056 0.000 1.010 158 L CA -1.093 53.745 54.840 -0.003 0.000 0.814 158 L CB 1.149 43.201 42.059 -0.013 0.000 1.304 158 L HN -0.022 nan 8.230 nan 0.000 0.441 159 E N 0.925 121.190 120.200 0.108 0.000 2.092 159 E HA 0.103 4.453 4.350 0.001 0.000 0.271 159 E C 0.178 176.901 176.600 0.204 0.000 0.919 159 E CA -0.342 56.125 56.400 0.112 0.000 0.760 159 E CB 1.436 31.172 29.700 0.061 0.000 1.106 159 E HN 0.429 nan 8.360 nan 0.000 0.408 160 F N 3.387 123.326 119.950 -0.017 0.000 2.202 160 F HA -0.250 4.277 4.527 0.001 0.000 0.301 160 F C 2.153 177.979 175.800 0.044 0.000 1.082 160 F CA 1.858 59.790 58.000 -0.114 0.000 1.313 160 F CB 0.025 38.873 39.000 -0.254 0.000 1.024 160 F HN 0.401 nan 8.300 nan 0.000 0.495 161 S N -0.462 115.223 115.700 -0.024 0.000 2.440 161 S HA -0.226 4.244 4.470 0.001 0.000 0.238 161 S C 1.786 176.322 174.600 -0.106 0.000 1.010 161 S CA 1.270 59.416 58.200 -0.091 0.000 0.972 161 S CB -0.660 62.530 63.200 -0.017 0.000 0.774 161 S HN 0.543 nan 8.310 nan 0.000 0.501 162 K N -0.225 120.157 120.400 -0.030 0.000 2.400 162 K HA 0.222 4.543 4.320 0.001 0.000 0.194 162 K C -0.451 176.084 176.600 -0.110 0.000 1.033 162 K CA -0.143 56.111 56.287 -0.056 0.000 1.021 162 K CB -0.046 32.432 32.500 -0.036 0.000 0.808 162 K HN 0.333 nan 8.250 nan 0.000 0.505 163 F N 1.609 121.338 119.950 -0.369 0.000 2.518 163 F HA 0.110 4.637 4.527 0.001 0.000 0.359 163 F C 0.920 176.444 175.800 -0.460 0.000 1.118 163 F CA -0.440 57.315 58.000 -0.408 0.000 1.287 163 F CB 0.274 38.987 39.000 -0.477 0.000 1.132 163 F HN -0.171 nan 8.300 nan 0.000 0.587 164 I N 2.280 122.599 120.570 -0.419 0.000 2.331 164 I HA 0.129 4.299 4.170 0.001 0.000 0.292 164 I C 0.304 176.216 176.117 -0.342 0.000 0.998 164 I CA -0.477 60.541 61.300 -0.471 0.000 1.267 164 I CB 1.342 38.888 38.000 -0.756 0.000 1.386 164 I HN 0.477 nan 8.210 nan 0.000 0.476 165 S N 3.276 118.897 115.700 -0.131 0.000 2.580 165 S HA 0.126 4.596 4.470 0.001 0.000 0.274 165 S C 1.242 175.907 174.600 0.107 0.000 1.329 165 S CA -0.224 57.987 58.200 0.019 0.000 1.036 165 S CB 0.877 64.094 63.200 0.027 0.000 0.919 165 S HN 0.791 nan 8.310 nan 0.000 0.515 166 T N 1.704 116.380 114.554 0.203 0.000 3.051 166 T HA 0.068 4.418 4.350 0.001 0.000 0.255 166 T C 1.653 176.456 174.700 0.171 0.000 1.085 166 T CA 0.483 62.728 62.100 0.242 0.000 1.109 166 T CB -0.255 68.802 68.868 0.314 0.000 0.921 166 T HN 0.783 nan 8.240 nan 0.000 0.488 167 K N 1.440 121.926 120.400 0.144 0.000 2.293 167 K HA -0.154 4.167 4.320 0.001 0.000 0.204 167 K C 1.276 177.922 176.600 0.076 0.000 1.045 167 K CA 1.440 57.792 56.287 0.108 0.000 0.933 167 K CB -0.148 32.407 32.500 0.093 0.000 0.736 167 K HN 0.256 nan 8.250 nan 0.000 0.463 168 E N 0.735 120.976 120.200 0.069 0.000 2.437 168 E HA 0.081 4.431 4.350 0.001 0.000 0.195 168 E C -0.081 176.546 176.600 0.044 0.000 1.029 168 E CA -0.079 56.350 56.400 0.047 0.000 0.948 168 E CB 0.477 30.201 29.700 0.038 0.000 1.082 168 E HN 0.390 nan 8.360 nan 0.000 0.456 169 N N 0.940 119.672 118.700 0.053 0.000 2.236 169 N HA 0.019 4.760 4.740 0.001 0.000 0.196 169 N C 0.187 175.716 175.510 0.031 0.000 1.114 169 N CA -0.035 53.041 53.050 0.043 0.000 0.859 169 N CB 0.208 38.728 38.487 0.055 0.000 0.982 169 N HN 0.229 nan 8.380 nan 0.000 0.493 170 N N 0.237 118.948 118.700 0.018 0.000 2.741 170 N HA -0.169 4.572 4.740 0.001 0.000 0.250 170 N C -0.884 174.597 175.510 -0.048 0.000 1.115 170 N CA 0.110 53.157 53.050 -0.005 0.000 0.724 170 N CB -1.369 37.120 38.487 0.004 0.000 1.090 170 N HN 0.197 nan 8.380 nan 0.000 0.558 171 c N 1.436 119.989 118.600 -0.078 0.000 2.601 171 c HA 0.354 4.924 4.570 0.001 0.000 0.405 171 c C 1.239 175.045 174.090 -0.473 0.000 1.441 171 c CA -0.155 56.013 56.329 -0.268 0.000 1.555 171 c CB -0.942 41.402 42.510 -0.278 0.000 2.450 171 c HN 0.364 nan 8.230 nan 0.000 0.614 172 A N 4.326 126.833 122.820 -0.520 0.000 2.342 172 A HA 0.809 5.129 4.320 0.001 0.000 0.323 172 A C -1.180 176.102 177.584 -0.504 0.000 1.125 172 A CA -0.421 51.375 52.037 -0.402 0.000 0.785 172 A CB 0.665 19.535 19.000 -0.217 0.000 1.221 172 A HN 0.786 nan 8.150 nan 0.000 0.463 173 Y N 0.519 120.758 120.300 -0.102 0.000 2.393 173 Y HA 0.399 4.949 4.550 0.001 0.000 0.341 173 Y C 0.031 175.839 175.900 -0.154 0.000 0.988 173 Y CA -0.847 57.159 58.100 -0.157 0.000 1.078 173 Y CB 1.873 40.386 38.460 0.087 0.000 1.203 173 Y HN 0.652 nan 8.280 nan 0.000 0.453 174 D N 2.314 122.650 120.400 -0.106 0.000 2.522 174 D HA 0.096 4.736 4.640 0.001 0.000 0.218 174 D C 0.527 176.820 176.300 -0.011 0.000 1.149 174 D CA 0.224 54.195 54.000 -0.048 0.000 0.981 174 D CB -0.061 40.706 40.800 -0.056 0.000 1.041 174 D HN 0.582 nan 8.370 nan 0.000 0.518 175 N N 1.786 120.505 118.700 0.031 0.000 2.037 175 N HA -0.187 4.554 4.740 0.001 0.000 0.196 175 N C 1.025 176.520 175.510 -0.025 0.000 1.034 175 N CA 1.241 54.294 53.050 0.005 0.000 0.861 175 N CB 0.097 38.597 38.487 0.022 0.000 1.039 175 N HN 0.460 nan 8.380 nan 0.000 0.427 176 D N -0.319 120.067 120.400 -0.023 0.000 2.116 176 D HA -0.106 4.535 4.640 0.001 0.000 0.193 176 D C 1.841 178.112 176.300 -0.049 0.000 0.998 176 D CA 1.075 55.053 54.000 -0.035 0.000 0.836 176 D CB -0.352 40.429 40.800 -0.032 0.000 0.951 176 D HN 0.192 nan 8.370 nan 0.000 0.449 177 S N 0.616 116.277 115.700 -0.065 0.000 2.368 177 S HA -0.087 4.384 4.470 0.001 0.000 0.225 177 S C 2.269 176.819 174.600 -0.083 0.000 1.030 177 S CA 0.431 58.559 58.200 -0.119 0.000 0.999 177 S CB -0.236 62.824 63.200 -0.233 0.000 0.844 177 S HN 0.232 nan 8.310 nan 0.000 0.459 178 L N 1.107 122.326 121.223 -0.008 0.000 2.042 178 L HA -0.181 4.159 4.340 0.001 0.000 0.210 178 L C 2.479 179.350 176.870 0.001 0.000 1.076 178 L CA 1.375 56.239 54.840 0.039 0.000 0.749 178 L CB -0.424 41.656 42.059 0.035 0.000 0.893 178 L HN 0.263 nan 8.230 nan 0.000 0.432 179 K N -0.295 120.088 120.400 -0.029 0.000 2.057 179 K HA -0.148 4.173 4.320 0.001 0.000 0.207 179 K C 2.318 178.905 176.600 -0.021 0.000 1.049 179 K CA 1.727 57.994 56.287 -0.032 0.000 0.931 179 K CB -0.182 32.290 32.500 -0.046 0.000 0.714 179 K HN 0.389 nan 8.250 nan 0.000 0.440 180 S N 1.205 116.887 115.700 -0.030 0.000 2.406 180 S HA -0.058 4.413 4.470 0.001 0.000 0.228 180 S C 1.983 176.572 174.600 -0.019 0.000 1.020 180 S CA 0.652 58.835 58.200 -0.028 0.000 0.965 180 S CB -0.461 62.714 63.200 -0.041 0.000 0.798 180 S HN 0.182 nan 8.310 nan 0.000 0.488 181 L N 0.787 121.999 121.223 -0.018 0.000 2.265 181 L HA 0.027 4.368 4.340 0.001 0.000 0.215 181 L C 2.344 179.235 176.870 0.035 0.000 1.117 181 L CA 0.733 55.577 54.840 0.006 0.000 0.782 181 L CB -0.601 41.472 42.059 0.023 0.000 0.914 181 L HN 0.341 nan 8.230 nan 0.000 0.441 182 L N -0.290 120.953 121.223 0.033 0.000 2.187 182 L HA -0.205 4.135 4.340 0.001 0.000 0.213 182 L C 2.551 179.440 176.870 0.033 0.000 1.100 182 L CA 1.810 56.676 54.840 0.043 0.000 0.765 182 L CB -0.780 41.301 42.059 0.037 0.000 0.904 182 L HN 0.472 nan 8.230 nan 0.000 0.437 183 T N -4.225 110.341 114.554 0.020 0.000 3.129 183 T HA 0.065 4.415 4.350 0.001 0.000 0.251 183 T C 0.950 175.661 174.700 0.018 0.000 1.117 183 T CA -0.121 61.988 62.100 0.015 0.000 1.034 183 T CB 0.193 69.065 68.868 0.006 0.000 0.968 183 T HN -0.036 nan 8.240 nan 0.000 0.526 184 K N 0.000 120.415 120.400 0.025 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.304 56.287 0.028 0.000 0.838 184 K CB 0.000 32.515 32.500 0.024 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543