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 3ncj_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVQSGAE VKKPGESLKI ScKGSGYSFT NYWISWVRQM PGKGLEWMGF DATA SEQUENCE IPSDSYTNYA PSFQGQVTIS ADKSISTAYL QLKASDTAMY YcARQLYQGF DATA SEQUENCE DSWGQGTLVT VSSASTKGPS VFPLAPCSRS TSESTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TKTYTcNVDH DATA SEQUENCE KPSNTKVDKR VHHHHHH 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.634 176.600 0.056 0.000 1.382 1 E CA 0.000 56.421 56.400 0.035 0.000 0.976 1 E CB 0.000 29.714 29.700 0.024 0.000 0.812 2 V N 1.481 121.416 119.914 0.034 0.000 2.521 2 V HA 0.179 4.207 4.120 -0.154 0.000 0.286 2 V C -0.098 176.032 176.094 0.059 0.000 1.034 2 V CA 0.510 62.838 62.300 0.047 0.000 1.045 2 V CB 0.725 32.465 31.823 -0.139 0.000 0.974 2 V HN 0.569 nan 8.190 nan 0.000 0.480 3 Q N 4.089 123.971 119.800 0.137 0.000 2.315 3 Q HA 0.618 4.866 4.340 -0.154 0.000 0.273 3 Q C -1.657 174.430 176.000 0.146 0.000 1.053 3 Q CA -0.653 55.215 55.803 0.108 0.000 0.817 3 Q CB 2.411 31.200 28.738 0.085 0.000 1.326 3 Q HN 0.658 nan 8.270 nan 0.000 0.423 4 L N 3.072 124.359 121.223 0.106 0.000 2.349 4 L HA 0.627 4.875 4.340 -0.154 0.000 0.278 4 L C -0.987 175.928 176.870 0.076 0.000 0.996 4 L CA -0.925 53.972 54.840 0.095 0.000 0.825 4 L CB 1.869 43.963 42.059 0.058 0.000 1.243 4 L HN 0.314 nan 8.230 nan 0.000 0.412 5 V N 3.436 123.385 119.914 0.059 0.000 2.409 5 V HA 0.375 4.403 4.120 -0.154 0.000 0.291 5 V C -0.159 175.967 176.094 0.054 0.000 1.020 5 V CA -0.606 61.728 62.300 0.056 0.000 0.848 5 V CB 1.761 33.609 31.823 0.042 0.000 0.990 5 V HN 0.745 nan 8.190 nan 0.000 0.430 6 Q N 1.790 121.635 119.800 0.075 0.000 2.193 6 Q HA 0.556 4.803 4.340 -0.154 0.000 0.246 6 Q C 0.271 176.324 176.000 0.088 0.000 0.959 6 Q CA -0.593 55.270 55.803 0.099 0.000 0.904 6 Q CB 1.896 30.716 28.738 0.137 0.000 1.238 6 Q HN 0.888 nan 8.270 nan 0.000 0.469 7 S N -0.249 115.513 115.700 0.103 0.000 2.608 7 S HA 0.412 4.790 4.470 -0.154 0.000 0.261 7 S C 0.489 175.130 174.600 0.069 0.000 1.314 7 S CA -0.572 57.675 58.200 0.080 0.000 0.992 7 S CB 0.535 63.788 63.200 0.088 0.000 0.935 7 S HN 0.700 nan 8.310 nan 0.000 0.564 8 G N -0.392 108.437 108.800 0.049 0.000 2.599 8 G HA2 0.523 4.391 3.960 -0.154 0.000 0.264 8 G HA3 0.523 4.391 3.960 -0.154 0.000 0.264 8 G C 0.191 175.112 174.900 0.035 0.000 1.200 8 G CA -0.564 44.558 45.100 0.037 0.000 0.896 8 G HN 1.202 nan 8.290 nan 0.000 0.536 9 A N -0.009 122.825 122.820 0.023 0.000 2.520 9 A HA 0.442 4.669 4.320 -0.154 0.000 0.235 9 A C 0.328 177.924 177.584 0.021 0.000 1.065 9 A CA 0.291 52.340 52.037 0.021 0.000 0.764 9 A CB 0.174 19.175 19.000 0.003 0.000 1.002 9 A HN 0.559 nan 8.150 nan 0.000 0.502 10 E N 0.784 121.003 120.200 0.031 0.000 2.248 10 E HA 0.516 4.773 4.350 -0.154 0.000 0.267 10 E C -1.484 175.141 176.600 0.042 0.000 0.877 10 E CA -0.649 55.770 56.400 0.032 0.000 0.759 10 E CB 2.076 31.795 29.700 0.032 0.000 1.182 10 E HN 0.294 nan 8.360 nan 0.000 0.418 11 V N 3.605 123.546 119.914 0.046 0.000 2.407 11 V HA 0.394 4.422 4.120 -0.154 0.000 0.291 11 V C -0.208 175.949 176.094 0.106 0.000 1.018 11 V CA -0.748 61.600 62.300 0.081 0.000 0.842 11 V CB 1.453 33.307 31.823 0.052 0.000 0.996 11 V HN 0.458 nan 8.190 nan 0.000 0.426 12 K N 3.121 123.596 120.400 0.125 0.000 2.433 12 K HA 0.702 4.930 4.320 -0.154 0.000 0.252 12 K C -1.009 175.654 176.600 0.105 0.000 1.015 12 K CA -1.131 55.212 56.287 0.094 0.000 0.860 12 K CB 2.693 35.226 32.500 0.056 0.000 1.359 12 K HN 0.392 nan 8.250 nan 0.000 0.452 13 K N 1.140 121.579 120.400 0.065 0.000 2.118 13 K HA 0.426 4.654 4.320 -0.154 0.000 0.254 13 K C -2.540 174.074 176.600 0.023 0.000 0.961 13 K CA -1.997 54.315 56.287 0.040 0.000 0.876 13 K CB 0.846 33.358 32.500 0.021 0.000 1.077 13 K HN 0.187 nan 8.250 nan 0.000 0.440 14 P HA -0.002 nan 4.420 nan 0.000 0.266 14 P C 0.360 177.658 177.300 -0.004 0.000 1.195 14 P CA 0.893 63.995 63.100 0.004 0.000 0.768 14 P CB 0.623 32.320 31.700 -0.004 0.000 0.838 15 G N 1.376 110.171 108.800 -0.008 0.000 2.241 15 G HA2 -0.220 3.648 3.960 -0.154 0.000 0.244 15 G HA3 -0.220 3.648 3.960 -0.154 0.000 0.244 15 G C 0.053 174.943 174.900 -0.016 0.000 0.998 15 G CA -0.271 44.820 45.100 -0.014 0.000 0.621 15 G HN 0.558 nan 8.290 nan 0.000 0.519 16 E N 1.266 121.460 120.200 -0.010 0.000 2.349 16 E HA 0.505 4.763 4.350 -0.154 0.000 0.265 16 E C 0.765 177.350 176.600 -0.024 0.000 1.064 16 E CA 0.224 56.617 56.400 -0.013 0.000 0.886 16 E CB 1.012 30.711 29.700 -0.002 0.000 1.036 16 E HN 0.513 nan 8.360 nan 0.000 0.413 17 S N 1.783 117.464 115.700 -0.032 0.000 2.672 17 S HA 0.635 5.012 4.470 -0.154 0.000 0.276 17 S C -0.595 173.975 174.600 -0.050 0.000 1.207 17 S CA -0.877 57.294 58.200 -0.048 0.000 1.002 17 S CB 1.076 64.244 63.200 -0.053 0.000 0.998 17 S HN 0.344 nan 8.310 nan 0.000 0.542 18 L N 0.251 121.431 121.223 -0.072 0.000 2.592 18 L HA 0.642 4.890 4.340 -0.154 0.000 0.258 18 L C -1.344 175.461 176.870 -0.109 0.000 0.926 18 L CA -0.346 54.447 54.840 -0.078 0.000 0.885 18 L CB 1.985 43.997 42.059 -0.079 0.000 1.380 18 L HN 0.983 nan 8.230 nan 0.000 0.415 19 K N 5.752 126.099 120.400 -0.088 0.000 2.507 19 K HA 0.740 4.968 4.320 -0.154 0.000 0.252 19 K C -1.274 175.312 176.600 -0.023 0.000 0.943 19 K CA -0.674 55.561 56.287 -0.087 0.000 0.808 19 K CB 1.319 33.761 32.500 -0.097 0.000 1.142 19 K HN 0.727 nan 8.250 nan 0.000 0.426 20 I N 0.262 120.804 120.570 -0.048 0.000 2.750 20 I HA 0.639 4.717 4.170 -0.154 0.000 0.308 20 I C -0.504 175.709 176.117 0.160 0.000 1.016 20 I CA -0.659 60.657 61.300 0.026 0.000 1.098 20 I CB 2.147 40.118 38.000 -0.047 0.000 1.279 20 I HN 0.625 nan 8.210 nan 0.000 0.454 21 S N 3.316 119.146 115.700 0.217 0.000 2.634 21 S HA 0.720 5.098 4.470 -0.154 0.000 0.296 21 S C -0.935 173.786 174.600 0.202 0.000 1.104 21 S CA -0.733 57.565 58.200 0.164 0.000 0.920 21 S CB 1.683 64.922 63.200 0.066 0.000 1.111 21 S HN 1.022 nan 8.310 nan 0.000 0.493 22 c N 2.135 120.777 118.600 0.071 0.000 2.679 22 c HA 0.759 5.237 4.570 -0.154 0.000 0.354 22 c C -1.003 173.059 174.090 -0.047 0.000 1.067 22 c CA -0.464 55.883 56.329 0.029 0.000 1.317 22 c CB 0.114 42.577 42.510 -0.079 0.000 1.843 22 c HN 1.061 nan 8.230 nan 0.000 0.459 23 K N 3.879 124.255 120.400 -0.041 0.000 2.213 23 K HA 0.712 4.940 4.320 -0.154 0.000 0.270 23 K C 0.187 176.777 176.600 -0.016 0.000 1.002 23 K CA 0.071 56.304 56.287 -0.090 0.000 0.868 23 K CB 1.247 33.698 32.500 -0.082 0.000 1.093 23 K HN 0.927 nan 8.250 nan 0.000 0.454 24 G N 1.907 110.691 108.800 -0.026 0.000 2.371 24 G HA2 0.539 4.407 3.960 -0.154 0.000 0.326 24 G HA3 0.539 4.407 3.960 -0.154 0.000 0.326 24 G C -1.065 173.806 174.900 -0.049 0.000 1.127 24 G CA -0.484 44.687 45.100 0.118 0.000 0.885 24 G HN 0.776 nan 8.290 nan 0.000 0.477 25 S N -0.546 115.178 115.700 0.040 0.000 2.607 25 S HA 0.705 5.083 4.470 -0.154 0.000 0.273 25 S C 0.525 175.189 174.600 0.107 0.000 1.148 25 S CA 0.200 58.391 58.200 -0.016 0.000 0.833 25 S CB 1.543 64.743 63.200 0.000 0.000 1.130 25 S HN 2.440 nan 8.310 nan 0.000 0.470 26 G N 0.143 108.982 108.800 0.065 0.000 2.143 26 G HA2 -0.094 3.774 3.960 -0.154 0.000 0.249 26 G HA3 -0.094 3.774 3.960 -0.154 0.000 0.249 26 G C -0.290 174.745 174.900 0.224 0.000 0.981 26 G CA 1.085 46.261 45.100 0.126 0.000 0.665 26 G HN 2.180 nan 8.290 nan 0.000 0.528 27 Y N -2.722 117.603 120.300 0.043 0.000 2.750 27 Y HA 0.745 5.202 4.550 -0.154 0.000 0.335 27 Y C -0.175 175.811 175.900 0.144 0.000 1.252 27 Y CA -0.985 57.153 58.100 0.063 0.000 1.064 27 Y CB 0.619 39.056 38.460 -0.040 0.000 1.321 27 Y HN 0.548 nan 8.280 nan 0.000 0.451 28 S N 2.088 117.958 115.700 0.283 0.000 2.494 28 S HA 0.120 4.498 4.470 -0.154 0.000 0.312 28 S C 0.628 175.361 174.600 0.221 0.000 1.121 28 S CA -0.470 57.848 58.200 0.195 0.000 1.068 28 S CB -0.888 62.453 63.200 0.234 0.000 1.141 28 S HN 0.654 nan 8.310 nan 0.000 0.527 29 F N 4.914 124.742 119.950 -0.203 0.000 2.154 29 F HA -0.157 4.277 4.527 -0.154 0.000 0.301 29 F C 2.547 178.449 175.800 0.169 0.000 1.087 29 F CA 2.337 60.248 58.000 -0.148 0.000 1.274 29 F CB -0.696 38.188 39.000 -0.193 0.000 1.009 29 F HN 0.694 nan 8.300 nan 0.000 0.485 30 T N -2.413 112.220 114.554 0.132 0.000 3.035 30 T HA -0.094 4.164 4.350 -0.154 0.000 0.268 30 T C 1.483 176.204 174.700 0.035 0.000 1.109 30 T CA 1.166 63.297 62.100 0.053 0.000 1.119 30 T CB -0.526 68.413 68.868 0.119 0.000 0.900 30 T HN 0.215 nan 8.240 nan 0.000 0.503 31 N N 0.448 119.183 118.700 0.059 0.000 2.398 31 N HA 0.164 4.811 4.740 -0.154 0.000 0.188 31 N C -1.004 174.266 175.510 -0.399 0.000 1.122 31 N CA 0.228 53.184 53.050 -0.158 0.000 0.866 31 N CB 0.028 38.348 38.487 -0.277 0.000 0.970 31 N HN 0.562 nan 8.380 nan 0.000 0.462 32 Y N -1.050 119.292 120.300 0.071 0.000 2.442 32 Y HA 0.326 4.783 4.550 -0.154 0.000 0.344 32 Y C -0.247 175.737 175.900 0.140 0.000 0.976 32 Y CA -1.426 56.688 58.100 0.023 0.000 1.040 32 Y CB 0.738 39.172 38.460 -0.043 0.000 1.228 32 Y HN -0.120 nan 8.280 nan 0.000 0.451 33 W N 3.634 124.929 121.300 -0.008 0.000 2.126 33 W HA 0.396 4.964 4.660 -0.154 0.000 0.346 33 W C -0.454 176.060 176.519 -0.007 0.000 1.279 33 W CA -1.064 56.266 57.345 -0.025 0.000 1.259 33 W CB 0.223 29.628 29.460 -0.093 0.000 1.133 33 W HN 0.159 nan 8.180 nan 0.000 0.592 34 I N 1.997 122.714 120.570 0.246 0.000 2.406 34 I HA 0.210 4.288 4.170 -0.154 0.000 0.290 34 I C 0.027 176.225 176.117 0.134 0.000 0.999 34 I CA -0.953 60.397 61.300 0.082 0.000 1.124 34 I CB 1.202 39.194 38.000 -0.013 0.000 1.289 34 I HN 0.165 nan 8.210 nan 0.000 0.441 35 S N 4.760 120.480 115.700 0.032 0.000 2.608 35 S HA 0.589 4.967 4.470 -0.154 0.000 0.291 35 S C -1.151 173.263 174.600 -0.311 0.000 1.146 35 S CA -0.450 57.792 58.200 0.070 0.000 1.043 35 S CB 1.345 64.717 63.200 0.286 0.000 1.037 35 S HN 0.412 nan 8.310 nan 0.000 0.520 36 W N 1.087 122.265 121.300 -0.202 0.000 2.606 36 W HA 0.673 5.240 4.660 -0.154 0.000 0.332 36 W C -0.991 175.375 176.519 -0.255 0.000 1.052 36 W CA -0.507 56.727 57.345 -0.185 0.000 1.223 36 W CB 1.286 30.652 29.460 -0.157 0.000 1.383 36 W HN 0.260 nan 8.180 nan 0.000 0.524 37 V N 3.256 123.280 119.914 0.183 0.000 2.686 37 V HA 0.488 4.516 4.120 -0.154 0.000 0.306 37 V C -0.451 175.789 176.094 0.242 0.000 1.065 37 V CA -1.363 61.029 62.300 0.154 0.000 0.894 37 V CB 1.810 33.772 31.823 0.233 0.000 1.004 37 V HN 0.517 nan 8.190 nan 0.000 0.424 38 R N 2.928 123.494 120.500 0.111 0.000 2.474 38 R HA 0.638 4.886 4.340 -0.154 0.000 0.295 38 R C -0.690 175.624 176.300 0.022 0.000 0.980 38 R CA -0.492 55.582 56.100 -0.044 0.000 0.934 38 R CB 1.376 31.683 30.300 0.011 0.000 1.101 38 R HN 0.805 nan 8.270 nan 0.000 0.469 39 Q N 5.332 125.081 119.800 -0.085 0.000 2.414 39 Q HA 0.244 4.491 4.340 -0.154 0.000 0.256 39 Q C -0.977 174.994 176.000 -0.049 0.000 0.974 39 Q CA -0.426 55.389 55.803 0.020 0.000 0.723 39 Q CB 1.309 30.133 28.738 0.144 0.000 1.281 39 Q HN 0.608 nan 8.270 nan 0.000 0.470 40 M N 3.540 123.135 119.600 -0.008 0.000 2.245 40 M HA 0.273 4.661 4.480 -0.154 0.000 0.330 40 M C -2.021 174.294 176.300 0.024 0.000 1.098 40 M CA -1.495 53.807 55.300 0.002 0.000 1.172 40 M CB 0.194 32.818 32.600 0.039 0.000 1.467 40 M HN 0.400 nan 8.290 nan 0.000 0.454 41 P HA 0.002 nan 4.420 nan 0.000 0.260 41 P C 0.589 177.920 177.300 0.052 0.000 1.185 41 P CA 0.988 64.118 63.100 0.049 0.000 0.763 41 P CB 0.169 31.910 31.700 0.070 0.000 0.776 42 G N 1.578 110.408 108.800 0.051 0.000 2.162 42 G HA2 -0.225 3.643 3.960 -0.154 0.000 0.260 42 G HA3 -0.225 3.643 3.960 -0.154 0.000 0.260 42 G C 0.279 175.207 174.900 0.047 0.000 0.976 42 G CA 0.114 45.243 45.100 0.049 0.000 0.655 42 G HN 0.482 nan 8.290 nan 0.000 0.533 43 K N -0.223 120.207 120.400 0.049 0.000 2.312 43 K HA 0.758 4.986 4.320 -0.154 0.000 0.236 43 K C 1.016 177.651 176.600 0.058 0.000 1.079 43 K CA -0.065 56.254 56.287 0.054 0.000 0.900 43 K CB 0.599 33.134 32.500 0.059 0.000 1.297 43 K HN 0.317 nan 8.250 nan 0.000 0.498 44 G N 0.003 108.843 108.800 0.067 0.000 2.510 44 G HA2 0.494 4.362 3.960 -0.154 0.000 0.280 44 G HA3 0.494 4.362 3.960 -0.154 0.000 0.280 44 G C -0.491 174.469 174.900 0.098 0.000 1.386 44 G CA -0.714 44.429 45.100 0.072 0.000 1.047 44 G HN 0.266 nan 8.290 nan 0.000 0.527 45 L N 0.036 121.325 121.223 0.111 0.000 2.312 45 L HA 0.413 4.661 4.340 -0.154 0.000 0.281 45 L C -0.192 176.799 176.870 0.202 0.000 1.070 45 L CA -0.200 54.735 54.840 0.158 0.000 0.805 45 L CB 1.243 43.395 42.059 0.155 0.000 1.174 45 L HN 0.490 nan 8.230 nan 0.000 0.434 46 E N 2.060 122.396 120.200 0.228 0.000 2.218 46 E HA 0.145 4.403 4.350 -0.154 0.000 0.263 46 E C -1.540 175.223 176.600 0.271 0.000 0.879 46 E CA -0.668 55.902 56.400 0.284 0.000 0.762 46 E CB 1.920 31.817 29.700 0.328 0.000 1.166 46 E HN 0.419 nan 8.360 nan 0.000 0.415 47 W N 5.121 126.509 121.300 0.148 0.000 2.304 47 W HA 0.141 4.708 4.660 -0.154 0.000 0.313 47 W C 0.275 176.800 176.519 0.011 0.000 1.323 47 W CA 0.110 57.508 57.345 0.088 0.000 1.223 47 W CB 0.559 30.123 29.460 0.174 0.000 1.237 47 W HN 0.683 nan 8.180 nan 0.000 0.535 48 M N 4.555 123.633 119.600 -0.869 0.000 2.556 48 M HA 0.351 4.739 4.480 -0.154 0.000 0.264 48 M C 1.024 176.646 176.300 -1.130 0.000 1.163 48 M CA 1.100 55.739 55.300 -1.100 0.000 1.186 48 M CB 0.103 32.101 32.600 -1.003 0.000 1.321 48 M HN 0.556 nan 8.290 nan 0.000 0.485 49 G N 0.375 108.191 108.800 -1.639 0.000 2.320 49 G HA2 0.390 4.258 3.960 -0.154 0.000 0.297 49 G HA3 0.390 4.258 3.960 -0.154 0.000 0.297 49 G C -2.079 172.511 174.900 -0.517 0.000 1.344 49 G CA -0.949 43.377 45.100 -1.289 0.000 0.851 49 G HN 0.232 nan 8.290 nan 0.000 0.567 50 F N -1.046 118.794 119.950 -0.183 0.000 2.643 50 F HA 0.922 5.357 4.527 -0.154 0.000 0.314 50 F C -0.466 175.282 175.800 -0.087 0.000 1.096 50 F CA -1.275 56.765 58.000 0.067 0.000 0.953 50 F CB 1.328 40.582 39.000 0.423 0.000 1.345 50 F HN 0.773 nan 8.300 nan 0.000 0.468 51 I N -0.093 120.678 120.570 0.335 0.000 4.300 51 I HA 0.638 4.716 4.170 -0.154 0.000 0.225 51 I C -2.388 173.765 176.117 0.059 0.000 0.969 51 I CA -2.024 59.347 61.300 0.119 0.000 1.550 51 I CB 2.674 40.716 38.000 0.071 0.000 1.257 51 I HN 0.511 nan 8.210 nan 0.000 0.395 52 P HA 0.159 nan 4.420 nan 0.000 0.489 52 P C 0.408 177.746 177.300 0.064 0.000 1.217 52 P CA 0.259 63.373 63.100 0.023 0.000 2.035 52 P CB 0.679 32.284 31.700 -0.157 0.000 1.397 53 S N 0.401 116.127 115.700 0.043 0.000 2.461 53 S HA -0.068 4.310 4.470 -0.154 0.000 0.228 53 S C 1.065 175.698 174.600 0.055 0.000 1.005 53 S CA 1.467 59.704 58.200 0.062 0.000 0.942 53 S CB -0.860 62.381 63.200 0.067 0.000 0.776 53 S HN 0.109 nan 8.310 nan 0.000 0.514 54 D N -1.599 118.825 120.400 0.041 0.000 2.497 54 D HA 0.267 4.814 4.640 -0.154 0.000 0.256 54 D C 0.499 176.835 176.300 0.059 0.000 1.273 54 D CA 0.475 54.504 54.000 0.047 0.000 0.812 54 D CB -0.244 40.578 40.800 0.037 0.000 1.190 54 D HN 0.211 nan 8.370 nan 0.000 0.524 55 S N -1.276 114.455 115.700 0.052 0.000 3.084 55 S HA -0.275 4.103 4.470 -0.154 0.000 0.277 55 S C -0.091 174.522 174.600 0.022 0.000 1.295 55 S CA 0.110 58.339 58.200 0.048 0.000 1.170 55 S CB -2.362 60.870 63.200 0.054 0.000 1.412 55 S HN 0.613 nan 8.310 nan 0.000 0.669 56 Y N 3.346 123.584 120.300 -0.104 0.000 2.620 56 Y HA 0.438 4.896 4.550 -0.154 0.000 0.330 56 Y C 0.621 176.398 175.900 -0.204 0.000 1.186 56 Y CA 1.289 59.306 58.100 -0.139 0.000 1.467 56 Y CB 0.610 38.971 38.460 -0.165 0.000 1.262 56 Y HN 0.390 nan 8.280 nan 0.000 0.550 57 T N 4.374 118.360 114.554 -0.947 0.000 2.916 57 T HA 0.438 4.695 4.350 -0.154 0.000 0.292 57 T C -1.100 172.844 174.700 -1.260 0.000 1.055 57 T CA -1.168 60.370 62.100 -0.937 0.000 1.009 57 T CB 1.802 70.304 68.868 -0.611 0.000 1.118 57 T HN 0.774 nan 8.240 nan 0.000 0.497 58 N N 0.745 118.673 118.700 -1.287 0.000 2.287 58 N HA 0.352 4.999 4.740 -0.154 0.000 0.289 58 N C -1.977 173.029 175.510 -0.841 0.000 1.066 58 N CA -0.493 52.022 53.050 -0.891 0.000 0.841 58 N CB 2.197 40.225 38.487 -0.766 0.000 1.599 58 N HN 0.694 nan 8.380 nan 0.000 0.476 59 Y N 0.742 120.926 120.300 -0.193 0.000 2.446 59 Y HA 0.566 5.024 4.550 -0.154 0.000 0.345 59 Y C 0.711 176.650 175.900 0.065 0.000 0.984 59 Y CA -0.769 57.244 58.100 -0.146 0.000 1.058 59 Y CB 1.732 40.140 38.460 -0.087 0.000 1.220 59 Y HN 0.558 nan 8.280 nan 0.000 0.455 60 A N 3.979 126.942 122.820 0.238 0.000 2.520 60 A HA 0.141 4.369 4.320 -0.154 0.000 0.235 60 A C -1.662 176.136 177.584 0.355 0.000 1.065 60 A CA -0.853 51.458 52.037 0.456 0.000 0.764 60 A CB -0.183 19.156 19.000 0.566 0.000 1.002 60 A HN 0.674 nan 8.150 nan 0.000 0.502 61 P HA -0.203 nan 4.420 nan 0.000 0.215 61 P C 1.627 178.980 177.300 0.088 0.000 1.157 61 P CA 2.302 65.499 63.100 0.161 0.000 0.874 61 P CB -0.016 31.765 31.700 0.136 0.000 0.790 62 S N -2.698 113.032 115.700 0.050 0.000 2.522 62 S HA -0.008 4.370 4.470 -0.154 0.000 0.227 62 S C 1.357 175.749 174.600 -0.348 0.000 0.986 62 S CA 0.639 58.739 58.200 -0.168 0.000 0.929 62 S CB -1.258 61.782 63.200 -0.266 0.000 0.769 62 S HN 0.039 nan 8.310 nan 0.000 0.529 63 F N 0.935 120.904 119.950 0.031 0.000 2.720 63 F HA 0.423 4.857 4.527 -0.154 0.000 0.301 63 F C 1.030 176.757 175.800 -0.121 0.000 1.103 63 F CA -0.774 57.218 58.000 -0.014 0.000 1.291 63 F CB -0.139 38.878 39.000 0.028 0.000 1.086 63 F HN 0.162 nan 8.300 nan 0.000 0.592 64 Q N 0.925 120.751 119.800 0.043 0.000 2.263 64 Q HA 0.323 4.571 4.340 -0.154 0.000 0.289 64 Q C 1.251 177.136 176.000 -0.192 0.000 1.061 64 Q CA 1.181 56.904 55.803 -0.133 0.000 0.927 64 Q CB 0.459 29.187 28.738 -0.016 0.000 1.154 64 Q HN 0.532 nan 8.270 nan 0.000 0.378 65 G N 3.478 112.085 108.800 -0.323 0.000 2.184 65 G HA2 -0.274 3.594 3.960 -0.154 0.000 0.264 65 G HA3 -0.274 3.594 3.960 -0.154 0.000 0.264 65 G C 0.520 175.311 174.900 -0.181 0.000 0.975 65 G CA 0.562 45.527 45.100 -0.225 0.000 0.642 65 G HN 0.619 nan 8.290 nan 0.000 0.536 66 Q N -1.079 118.617 119.800 -0.173 0.000 2.392 66 Q HA 0.535 4.783 4.340 -0.154 0.000 0.219 66 Q C 0.879 176.824 176.000 -0.092 0.000 0.895 66 Q CA 0.901 56.645 55.803 -0.098 0.000 0.929 66 Q CB 1.237 29.944 28.738 -0.051 0.000 1.077 66 Q HN 0.869 nan 8.270 nan 0.000 0.532 67 V N -0.045 119.774 119.914 -0.157 0.000 3.178 67 V HA 0.505 4.533 4.120 -0.154 0.000 0.302 67 V C -1.591 174.375 176.094 -0.213 0.000 1.262 67 V CA -0.457 61.755 62.300 -0.147 0.000 1.030 67 V CB 2.605 34.384 31.823 -0.072 0.000 1.074 67 V HN 0.051 nan 8.190 nan 0.000 0.438 68 T N 5.613 120.087 114.554 -0.133 0.000 2.809 68 T HA 0.619 4.876 4.350 -0.154 0.000 0.284 68 T C -0.521 174.182 174.700 0.005 0.000 0.992 68 T CA -0.075 62.003 62.100 -0.037 0.000 0.957 68 T CB 0.970 69.799 68.868 -0.065 0.000 0.942 68 T HN 0.493 nan 8.240 nan 0.000 0.439 69 I N 3.445 124.104 120.570 0.149 0.000 2.385 69 I HA 0.543 4.621 4.170 -0.154 0.000 0.294 69 I C 0.621 176.794 176.117 0.093 0.000 0.988 69 I CA -0.230 61.093 61.300 0.038 0.000 1.265 69 I CB 1.317 39.313 38.000 -0.007 0.000 1.388 69 I HN 0.723 nan 8.210 nan 0.000 0.480 70 S N 4.539 120.341 115.700 0.170 0.000 2.671 70 S HA 0.968 5.345 4.470 -0.154 0.000 0.277 70 S C -0.964 173.844 174.600 0.345 0.000 1.165 70 S CA -0.758 57.566 58.200 0.207 0.000 0.822 70 S CB 2.308 65.600 63.200 0.153 0.000 1.150 70 S HN 0.837 nan 8.310 nan 0.000 0.479 71 A N 0.108 123.126 122.820 0.330 0.000 2.606 71 A HA 0.763 4.991 4.320 -0.154 0.000 0.293 71 A C -2.050 175.737 177.584 0.338 0.000 1.082 71 A CA -0.491 51.773 52.037 0.377 0.000 0.685 71 A CB 1.840 21.063 19.000 0.372 0.000 1.284 71 A HN 0.780 nan 8.150 nan 0.000 0.408 72 D N 0.744 121.325 120.400 0.302 0.000 2.375 72 D HA 0.238 4.786 4.640 -0.154 0.000 0.259 72 D C 0.967 177.315 176.300 0.079 0.000 1.235 72 D CA -0.327 53.794 54.000 0.201 0.000 0.924 72 D CB 1.047 41.993 40.800 0.242 0.000 1.143 72 D HN 0.564 nan 8.370 nan 0.000 0.529 73 K N 0.662 121.163 120.400 0.168 0.000 2.211 73 K HA -0.116 4.112 4.320 -0.154 0.000 0.203 73 K C 1.306 177.919 176.600 0.022 0.000 1.050 73 K CA 1.070 57.469 56.287 0.185 0.000 0.945 73 K CB -0.139 32.547 32.500 0.311 0.000 0.732 73 K HN 0.205 nan 8.250 nan 0.000 0.451 74 S N 2.233 117.946 115.700 0.023 0.000 2.400 74 S HA -0.134 4.244 4.470 -0.154 0.000 0.232 74 S C 1.937 176.502 174.600 -0.058 0.000 1.025 74 S CA 1.332 59.531 58.200 -0.003 0.000 0.993 74 S CB -0.769 62.439 63.200 0.014 0.000 0.808 74 S HN 0.656 nan 8.310 nan 0.000 0.478 75 I N -2.885 117.619 120.570 -0.110 0.000 3.936 75 I HA 0.448 4.526 4.170 -0.154 0.000 0.330 75 I C -0.163 175.744 176.117 -0.350 0.000 1.509 75 I CA -0.599 60.606 61.300 -0.158 0.000 1.126 75 I CB -0.064 37.887 38.000 -0.083 0.000 1.115 75 I HN -0.004 nan 8.210 nan 0.000 0.424 76 S N 1.061 116.405 115.700 -0.593 0.000 3.631 76 S HA -0.156 4.222 4.470 -0.154 0.000 0.366 76 S C 0.280 173.998 174.600 -1.469 0.000 0.993 76 S CA 1.208 58.567 58.200 -1.401 0.000 1.167 76 S CB -1.837 60.925 63.200 -0.730 0.000 0.909 76 S HN 0.784 nan 8.310 nan 0.000 0.478 77 T N 1.236 115.182 114.554 -1.014 0.000 2.861 77 T HA 0.742 5.000 4.350 -0.154 0.000 0.287 77 T C -0.009 174.505 174.700 -0.310 0.000 1.003 77 T CA 0.074 61.834 62.100 -0.565 0.000 0.977 77 T CB 1.934 70.523 68.868 -0.465 0.000 0.996 77 T HN 0.555 nan 8.240 nan 0.000 0.448 78 A N 2.540 125.272 122.820 -0.145 0.000 2.337 78 A HA 0.897 5.124 4.320 -0.154 0.000 0.331 78 A C -1.677 175.884 177.584 -0.039 0.000 1.137 78 A CA -0.651 51.446 52.037 0.100 0.000 0.807 78 A CB 0.853 20.064 19.000 0.353 0.000 1.250 78 A HN 0.794 nan 8.150 nan 0.000 0.468 79 Y N -0.298 120.235 120.300 0.388 0.000 2.570 79 Y HA 0.671 5.129 4.550 -0.154 0.000 0.345 79 Y C -0.519 175.254 175.900 -0.213 0.000 1.014 79 Y CA -0.894 57.299 58.100 0.156 0.000 1.063 79 Y CB 2.204 40.685 38.460 0.034 0.000 1.272 79 Y HN 0.610 nan 8.280 nan 0.000 0.477 80 L N 3.273 124.204 121.223 -0.487 0.000 2.410 80 L HA 0.582 4.830 4.340 -0.154 0.000 0.270 80 L C -1.268 175.332 176.870 -0.451 0.000 0.983 80 L CA -0.477 53.864 54.840 -0.832 0.000 0.822 80 L CB 1.799 42.839 42.059 -1.699 0.000 1.285 80 L HN 0.788 nan 8.230 nan 0.000 0.409 81 Q N 4.971 124.578 119.800 -0.321 0.000 2.315 81 Q HA 0.817 5.065 4.340 -0.154 0.000 0.273 81 Q C -2.079 173.804 176.000 -0.195 0.000 1.053 81 Q CA -0.912 54.755 55.803 -0.225 0.000 0.817 81 Q CB 2.484 31.127 28.738 -0.159 0.000 1.326 81 Q HN 0.665 nan 8.270 nan 0.000 0.423 82 L N 1.097 122.305 121.223 -0.024 0.000 2.518 82 L HA 0.637 4.885 4.340 -0.154 0.000 0.257 82 L C -1.086 175.785 176.870 0.002 0.000 0.980 82 L CA -0.847 53.987 54.840 -0.010 0.000 0.837 82 L CB 2.938 44.997 42.059 -0.001 0.000 1.410 82 L HN 0.671 nan 8.230 nan 0.000 0.410 83 K N -0.020 120.389 120.400 0.016 0.000 2.395 83 K HA 0.622 4.850 4.320 -0.154 0.000 0.247 83 K C 0.438 177.062 176.600 0.040 0.000 0.973 83 K CA -0.472 55.826 56.287 0.019 0.000 0.828 83 K CB 2.221 34.727 32.500 0.011 0.000 1.272 83 K HN 0.654 nan 8.250 nan 0.000 0.439 84 A N 0.786 123.627 122.820 0.034 0.000 1.978 84 A HA -0.182 4.046 4.320 -0.154 0.000 0.220 84 A C 1.853 179.476 177.584 0.065 0.000 1.170 84 A CA 2.347 54.415 52.037 0.051 0.000 0.636 84 A CB -0.797 18.221 19.000 0.029 0.000 0.810 84 A HN 0.749 nan 8.150 nan 0.000 0.448 85 S N -0.275 115.456 115.700 0.052 0.000 2.547 85 S HA -0.097 4.281 4.470 -0.154 0.000 0.235 85 S C 0.816 175.474 174.600 0.097 0.000 0.980 85 S CA 1.062 59.298 58.200 0.060 0.000 0.941 85 S CB -0.305 62.916 63.200 0.035 0.000 0.763 85 S HN 0.544 nan 8.310 nan 0.000 0.532 86 D N 1.751 122.222 120.400 0.118 0.000 2.349 86 D HA 0.051 4.598 4.640 -0.154 0.000 0.224 86 D C -0.053 176.396 176.300 0.249 0.000 1.029 86 D CA 0.409 54.527 54.000 0.197 0.000 0.879 86 D CB -0.217 40.673 40.800 0.151 0.000 0.906 86 D HN 0.331 nan 8.370 nan 0.000 0.528 87 T N 1.581 116.236 114.554 0.169 0.000 2.831 87 T HA 0.378 4.636 4.350 -0.154 0.000 0.291 87 T C 0.243 175.007 174.700 0.106 0.000 0.981 87 T CA 0.125 62.319 62.100 0.158 0.000 1.174 87 T CB 0.623 69.572 68.868 0.135 0.000 0.929 87 T HN 0.158 nan 8.240 nan 0.000 0.532 88 A N 3.954 126.817 122.820 0.072 0.000 2.522 88 A HA 0.641 4.869 4.320 -0.154 0.000 0.291 88 A C -1.086 176.370 177.584 -0.213 0.000 1.039 88 A CA -1.012 50.934 52.037 -0.152 0.000 0.643 88 A CB 0.962 19.701 19.000 -0.435 0.000 1.310 88 A HN 0.684 nan 8.150 nan 0.000 0.436 89 M N 0.901 120.335 119.600 -0.276 0.000 2.216 89 M HA 0.682 5.070 4.480 -0.154 0.000 0.356 89 M C -1.782 174.219 176.300 -0.498 0.000 1.205 89 M CA 0.194 55.324 55.300 -0.283 0.000 1.122 89 M CB 0.094 32.546 32.600 -0.247 0.000 1.571 89 M HN 0.485 nan 8.290 nan 0.000 0.464 90 Y N 4.431 124.646 120.300 -0.142 0.000 2.341 90 Y HA 0.525 4.983 4.550 -0.154 0.000 0.338 90 Y C -1.366 174.510 175.900 -0.040 0.000 0.965 90 Y CA -0.345 57.763 58.100 0.014 0.000 1.108 90 Y CB 1.168 39.699 38.460 0.118 0.000 1.180 90 Y HN 0.555 nan 8.280 nan 0.000 0.458 91 Y N 1.817 122.346 120.300 0.383 0.000 2.409 91 Y HA 0.545 5.003 4.550 -0.154 0.000 0.339 91 Y C 0.207 176.095 175.900 -0.020 0.000 1.033 91 Y CA -1.417 56.833 58.100 0.250 0.000 1.094 91 Y CB 1.343 40.031 38.460 0.378 0.000 1.210 91 Y HN 0.731 nan 8.280 nan 0.000 0.456 92 c N 0.799 119.261 118.600 -0.230 0.000 2.365 92 c HA 1.011 5.488 4.570 -0.154 0.000 0.349 92 c C -0.065 173.717 174.090 -0.512 0.000 1.191 92 c CA -0.774 55.064 56.329 -0.819 0.000 2.114 92 c CB 0.237 41.992 42.510 -1.257 0.000 2.367 92 c HN 1.011 nan 8.230 nan 0.000 0.530 93 A N 2.558 124.991 122.820 -0.646 0.000 2.488 93 A HA 0.768 4.996 4.320 -0.154 0.000 0.298 93 A C -0.572 176.786 177.584 -0.377 0.000 1.044 93 A CA -0.611 50.991 52.037 -0.724 0.000 0.693 93 A CB 1.015 19.104 19.000 -1.519 0.000 1.272 93 A HN 1.032 nan 8.150 nan 0.000 0.402 94 R N 1.350 121.677 120.500 -0.288 0.000 2.390 94 R HA 0.343 4.590 4.340 -0.154 0.000 0.291 94 R C -0.579 175.674 176.300 -0.078 0.000 1.070 94 R CA -0.063 55.931 56.100 -0.177 0.000 1.014 94 R CB 0.528 30.628 30.300 -0.333 0.000 1.007 94 R HN 0.820 nan 8.270 nan 0.000 0.466 95 Q N 3.373 123.175 119.800 0.003 0.000 2.278 95 Q HA 0.272 4.520 4.340 -0.154 0.000 0.257 95 Q C -1.111 174.855 176.000 -0.056 0.000 0.928 95 Q CA -0.667 55.108 55.803 -0.046 0.000 0.932 95 Q CB 1.810 30.517 28.738 -0.053 0.000 1.221 95 Q HN 0.289 nan 8.270 nan 0.000 0.434 96 L N 3.440 124.598 121.223 -0.109 0.000 2.319 96 L HA 0.320 4.568 4.340 -0.154 0.000 0.281 96 L C -1.632 175.176 176.870 -0.103 0.000 1.005 96 L CA -0.674 54.139 54.840 -0.043 0.000 0.828 96 L CB 0.822 42.841 42.059 -0.066 0.000 1.227 96 L HN 0.524 nan 8.230 nan 0.000 0.415 97 Y N 5.473 125.631 120.300 -0.236 0.000 2.531 97 Y HA 0.451 4.909 4.550 -0.154 0.000 0.347 97 Y C -0.235 175.552 175.900 -0.188 0.000 1.024 97 Y CA 0.207 58.147 58.100 -0.266 0.000 1.306 97 Y CB 0.252 38.514 38.460 -0.331 0.000 1.149 97 Y HN 0.722 nan 8.280 nan 0.000 0.527 98 Q N 3.819 123.347 119.800 -0.454 0.000 2.377 98 Q HA 0.584 4.832 4.340 -0.154 0.000 0.279 98 Q C 0.470 176.221 176.000 -0.415 0.000 1.049 98 Q CA -0.689 54.907 55.803 -0.346 0.000 0.825 98 Q CB 1.820 30.444 28.738 -0.190 0.000 1.401 98 Q HN 0.771 nan 8.270 nan 0.000 0.404 99 G N 1.314 109.927 108.800 -0.312 0.000 3.781 99 G HA2 -0.377 3.491 3.960 -0.154 0.000 0.224 99 G HA3 -0.377 3.491 3.960 -0.154 0.000 0.224 99 G C -0.156 174.524 174.900 -0.366 0.000 1.335 99 G CA 0.804 45.743 45.100 -0.268 0.000 1.052 99 G HN 0.599 nan 8.290 nan 0.000 0.598 100 F N 3.435 123.362 119.950 -0.038 0.000 2.600 100 F HA 0.344 4.779 4.527 -0.153 0.000 0.345 100 F C 1.557 177.347 175.800 -0.017 0.000 1.271 100 F CA -0.417 57.490 58.000 -0.153 0.000 1.138 100 F CB 0.407 39.231 39.000 -0.294 0.000 1.449 100 F HN 0.359 nan 8.300 nan 0.000 0.645 101 D N -0.684 119.729 120.400 0.021 0.000 2.348 101 D HA -0.024 4.524 4.640 -0.154 0.000 0.211 101 D C 0.370 176.703 176.300 0.055 0.000 0.998 101 D CA 0.396 54.414 54.000 0.029 0.000 0.873 101 D CB 0.456 41.212 40.800 -0.073 0.000 0.925 101 D HN 0.301 nan 8.370 nan 0.000 0.524 102 S N -0.969 114.728 115.700 -0.005 0.000 2.572 102 S HA 0.504 4.881 4.470 -0.154 0.000 0.274 102 S C -2.193 172.401 174.600 -0.010 0.000 1.150 102 S CA -0.837 57.384 58.200 0.036 0.000 0.944 102 S CB 0.510 63.647 63.200 -0.106 0.000 1.071 102 S HN 0.160 nan 8.310 nan 0.000 0.479 103 W N 2.296 123.568 121.300 -0.046 0.000 2.666 103 W HA 0.670 5.238 4.660 -0.153 0.000 0.334 103 W C 0.811 177.334 176.519 0.007 0.000 1.051 103 W CA -0.455 56.864 57.345 -0.044 0.000 1.224 103 W CB 1.150 30.547 29.460 -0.105 0.000 1.405 103 W HN 0.877 nan 8.180 nan 0.000 0.513 104 G N 1.561 110.504 108.800 0.237 0.000 2.667 104 G HA2 0.140 4.008 3.960 -0.154 0.000 0.250 104 G HA3 0.140 4.008 3.960 -0.154 0.000 0.250 104 G C 0.706 175.806 174.900 0.333 0.000 1.212 104 G CA -0.365 44.862 45.100 0.213 0.000 0.874 104 G HN 0.560 nan 8.290 nan 0.000 0.561 105 Q N 0.004 119.946 119.800 0.236 0.000 2.451 105 Q HA 0.232 4.480 4.340 -0.154 0.000 0.206 105 Q C 0.811 176.963 176.000 0.253 0.000 0.947 105 Q CA 0.899 56.843 55.803 0.236 0.000 0.937 105 Q CB -0.321 28.498 28.738 0.135 0.000 1.025 105 Q HN 1.819 nan 8.270 nan 0.000 0.511 106 G N 0.301 109.209 108.800 0.179 0.000 2.719 106 G HA2 -0.144 3.724 3.960 -0.154 0.000 0.686 106 G HA3 -0.144 3.724 3.960 -0.154 0.000 0.686 106 G C -0.936 173.926 174.900 -0.064 0.000 1.201 106 G CA -0.257 44.715 45.100 -0.213 0.000 0.768 106 G HN 0.194 nan 8.290 nan 0.000 0.629 107 T N 1.923 116.450 114.554 -0.044 0.000 2.809 107 T HA 0.504 4.762 4.350 -0.154 0.000 0.284 107 T C 0.016 174.750 174.700 0.057 0.000 0.992 107 T CA -0.450 61.682 62.100 0.053 0.000 0.957 107 T CB 1.543 70.494 68.868 0.138 0.000 0.942 107 T HN 0.955 nan 8.240 nan 0.000 0.439 108 L N 5.625 126.868 121.223 0.033 0.000 2.313 108 L HA 0.515 4.763 4.340 -0.154 0.000 0.282 108 L C -0.733 176.192 176.870 0.092 0.000 1.092 108 L CA 0.035 54.900 54.840 0.041 0.000 0.831 108 L CB 0.419 42.484 42.059 0.010 0.000 1.159 108 L HN 0.417 nan 8.230 nan 0.000 0.442 109 V N 4.630 124.641 119.914 0.162 0.000 2.357 109 V HA 0.448 4.476 4.120 -0.154 0.000 0.284 109 V C 0.078 176.265 176.094 0.155 0.000 1.018 109 V CA -0.487 61.914 62.300 0.169 0.000 0.841 109 V CB 1.511 33.479 31.823 0.241 0.000 0.991 109 V HN 0.823 nan 8.190 nan 0.000 0.437 110 T N 4.829 119.457 114.554 0.123 0.000 2.770 110 T HA 0.586 4.844 4.350 -0.154 0.000 0.283 110 T C -0.362 174.446 174.700 0.179 0.000 0.988 110 T CA -0.351 61.840 62.100 0.152 0.000 0.957 110 T CB 1.482 70.425 68.868 0.126 0.000 0.930 110 T HN 0.339 nan 8.240 nan 0.000 0.443 111 V N 3.024 123.046 119.914 0.180 0.000 2.444 111 V HA 0.814 4.841 4.120 -0.154 0.000 0.294 111 V C -0.097 176.088 176.094 0.152 0.000 1.022 111 V CA -0.564 61.827 62.300 0.152 0.000 0.850 111 V CB 1.562 33.447 31.823 0.104 0.000 0.992 111 V HN 0.904 nan 8.190 nan 0.000 0.426 112 S N 2.342 118.126 115.700 0.140 0.000 2.547 112 S HA 0.371 4.749 4.470 -0.154 0.000 0.270 112 S C 0.811 175.370 174.600 -0.069 0.000 1.150 112 S CA 0.159 58.379 58.200 0.033 0.000 0.850 112 S CB 2.153 65.375 63.200 0.037 0.000 1.118 112 S HN 1.012 nan 8.310 nan 0.000 0.461 113 S N 2.137 117.762 115.700 -0.125 0.000 2.561 113 S HA 0.334 4.712 4.470 -0.154 0.000 0.225 113 S C 0.934 175.393 174.600 -0.236 0.000 0.977 113 S CA 0.307 58.427 58.200 -0.134 0.000 0.926 113 S CB -0.475 62.664 63.200 -0.101 0.000 0.769 113 S HN 1.160 nan 8.310 nan 0.000 0.533 114 A N 1.498 124.038 122.820 -0.467 0.000 2.425 114 A HA 0.589 4.816 4.320 -0.154 0.000 0.242 114 A C 0.425 177.669 177.584 -0.566 0.000 1.077 114 A CA -0.321 51.300 52.037 -0.692 0.000 0.781 114 A CB 0.221 18.430 19.000 -1.318 0.000 1.020 114 A HN 0.393 nan 8.150 nan 0.000 0.494 115 S N -0.128 115.405 115.700 -0.279 0.000 2.593 115 S HA 0.493 4.871 4.470 -0.154 0.000 0.297 115 S C 0.149 174.881 174.600 0.219 0.000 1.112 115 S CA -0.521 57.676 58.200 -0.004 0.000 1.043 115 S CB 1.338 64.546 63.200 0.014 0.000 1.054 115 S HN 0.774 nan 8.310 nan 0.000 0.516 116 T N 3.085 117.841 114.554 0.337 0.000 2.905 116 T HA 0.133 4.391 4.350 -0.154 0.000 0.299 116 T C 0.004 174.876 174.700 0.288 0.000 1.024 116 T CA 0.593 62.924 62.100 0.385 0.000 1.151 116 T CB -0.222 68.793 68.868 0.245 0.000 0.987 116 T HN 0.505 nan 8.240 nan 0.000 0.535 117 K N 1.745 122.349 120.400 0.341 0.000 2.571 117 K HA 0.485 4.713 4.320 -0.154 0.000 0.252 117 K C 0.016 176.723 176.600 0.179 0.000 0.956 117 K CA -0.678 55.742 56.287 0.222 0.000 0.822 117 K CB 1.396 33.999 32.500 0.172 0.000 1.286 117 K HN 0.732 nan 8.250 nan 0.000 0.439 118 G N 3.634 112.510 108.800 0.127 0.000 2.569 118 G HA2 0.347 4.215 3.960 -0.154 0.000 0.249 118 G HA3 0.347 4.215 3.960 -0.154 0.000 0.249 118 G C -2.371 172.496 174.900 -0.056 0.000 1.216 118 G CA -0.961 44.142 45.100 0.006 0.000 0.845 118 G HN 0.438 nan 8.290 nan 0.000 0.568 119 P HA 0.230 nan 4.420 nan 0.000 0.276 119 P C -0.340 176.888 177.300 -0.119 0.000 1.244 119 P CA -0.358 62.695 63.100 -0.078 0.000 0.801 119 P CB 1.353 32.936 31.700 -0.194 0.000 1.006 120 S N 0.157 115.767 115.700 -0.150 0.000 2.554 120 S HA 0.414 4.792 4.470 -0.154 0.000 0.278 120 S C -0.110 174.137 174.600 -0.587 0.000 1.242 120 S CA -0.546 57.428 58.200 -0.375 0.000 1.051 120 S CB 0.677 63.638 63.200 -0.399 0.000 0.986 120 S HN 0.211 nan 8.310 nan 0.000 0.502 121 V N 4.022 123.523 119.914 -0.687 0.000 2.487 121 V HA 0.560 4.588 4.120 -0.154 0.000 0.298 121 V C -1.266 174.493 176.094 -0.557 0.000 1.028 121 V CA -0.599 61.397 62.300 -0.508 0.000 0.860 121 V CB 0.879 32.543 31.823 -0.265 0.000 0.991 121 V HN 0.733 nan 8.190 nan 0.000 0.427 122 F N 5.541 125.518 119.950 0.045 0.000 2.532 122 F HA 0.667 5.227 4.527 0.055 0.000 0.321 122 F C -2.211 173.643 175.800 0.091 0.000 1.089 122 F CA -2.924 55.114 58.000 0.063 0.000 0.926 122 F CB 2.015 41.054 39.000 0.065 0.000 1.168 122 F HN 0.272 nan 8.300 nan 0.000 0.459 123 P HA 0.221 nan 4.420 nan 0.000 0.271 123 P C -0.984 176.471 177.300 0.258 0.000 1.218 123 P CA -0.080 63.179 63.100 0.265 0.000 0.780 123 P CB 1.193 33.060 31.700 0.278 0.000 0.901 124 L N 2.250 123.624 121.223 0.250 0.000 2.295 124 L HA 0.673 4.920 4.340 -0.154 0.000 0.281 124 L C 0.234 177.219 176.870 0.190 0.000 1.018 124 L CA -0.473 54.488 54.840 0.202 0.000 0.841 124 L CB 1.228 43.399 42.059 0.188 0.000 1.218 124 L HN 0.430 nan 8.230 nan 0.000 0.424 125 A N 4.943 127.875 122.820 0.187 0.000 2.475 125 A HA 0.934 5.161 4.320 -0.154 0.000 0.301 125 A C -2.647 174.997 177.584 0.101 0.000 1.059 125 A CA -1.193 50.947 52.037 0.173 0.000 0.710 125 A CB 1.489 20.651 19.000 0.270 0.000 1.288 125 A HN 0.425 nan 8.150 nan 0.000 0.408 126 P HA 0.331 nan 4.420 nan 0.000 0.274 126 P C -0.083 177.070 177.300 -0.244 0.000 1.231 126 P CA -0.263 62.800 63.100 -0.061 0.000 0.790 126 P CB 0.347 32.019 31.700 -0.047 0.000 0.951 127 C N 1.170 120.292 119.300 -0.298 0.000 2.692 127 C HA -0.033 4.334 4.460 -0.154 0.000 0.409 127 C C 2.585 177.343 174.990 -0.386 0.000 1.284 127 C CA 0.288 59.011 59.018 -0.492 0.000 1.909 127 C CB -0.956 26.649 27.740 -0.225 0.000 2.713 127 C HN 0.671 nan 8.230 nan 0.000 0.649 128 S N 0.958 116.419 115.700 -0.398 0.000 2.374 128 S HA -0.174 4.203 4.470 -0.154 0.000 0.227 128 S C 1.587 176.117 174.600 -0.117 0.000 1.037 128 S CA 1.603 59.685 58.200 -0.197 0.000 1.024 128 S CB -0.182 62.878 63.200 -0.233 0.000 0.861 128 S HN 0.718 nan 8.310 nan 0.000 0.456 129 R N 0.628 121.064 120.500 -0.106 0.000 2.552 129 R HA 0.195 4.442 4.340 -0.154 0.000 0.314 129 R C 1.474 177.742 176.300 -0.053 0.000 1.041 129 R CA 0.319 56.380 56.100 -0.065 0.000 1.076 129 R CB 0.308 30.575 30.300 -0.055 0.000 1.290 129 R HN 0.416 nan 8.270 nan 0.000 0.563 130 S N -1.535 114.125 115.700 -0.065 0.000 2.517 130 S HA 0.026 4.403 4.470 -0.154 0.000 0.214 130 S C 0.829 175.407 174.600 -0.036 0.000 0.991 130 S CA -0.130 58.039 58.200 -0.052 0.000 0.906 130 S CB 0.424 63.585 63.200 -0.065 0.000 0.789 130 S HN -0.064 nan 8.310 nan 0.000 0.513 131 T N 3.142 117.677 114.554 -0.031 0.000 2.848 131 T HA 0.329 4.586 4.350 -0.154 0.000 0.283 131 T C 0.098 174.791 174.700 -0.013 0.000 0.919 131 T CA -0.127 61.961 62.100 -0.019 0.000 1.071 131 T CB 0.448 69.310 68.868 -0.010 0.000 0.912 131 T HN 0.256 nan 8.240 nan 0.000 0.570 132 S N 3.084 118.776 115.700 -0.013 0.000 2.651 132 S HA 0.286 4.663 4.470 -0.154 0.000 0.246 132 S C 0.226 174.822 174.600 -0.007 0.000 1.039 132 S CA -0.533 57.661 58.200 -0.010 0.000 1.013 132 S CB 0.424 63.617 63.200 -0.011 0.000 0.861 132 S HN 0.593 nan 8.310 nan 0.000 0.485 133 E N 0.331 120.527 120.200 -0.007 0.000 2.433 133 E HA 0.372 4.630 4.350 -0.154 0.000 0.273 133 E C 0.633 177.230 176.600 -0.005 0.000 0.950 133 E CA -0.470 55.926 56.400 -0.006 0.000 0.796 133 E CB 0.925 30.620 29.700 -0.008 0.000 1.330 133 E HN 0.062 nan 8.360 nan 0.000 0.455 134 S N -1.117 114.580 115.700 -0.005 0.000 2.481 134 S HA -0.038 4.340 4.470 -0.154 0.000 0.231 134 S C 0.793 175.389 174.600 -0.008 0.000 0.996 134 S CA 0.817 59.015 58.200 -0.003 0.000 0.942 134 S CB -0.504 62.695 63.200 -0.002 0.000 0.768 134 S HN 0.540 nan 8.310 nan 0.000 0.520 135 T N -0.827 113.718 114.554 -0.014 0.000 2.863 135 T HA 0.836 5.094 4.350 -0.154 0.000 0.285 135 T C -0.661 174.019 174.700 -0.034 0.000 1.009 135 T CA -0.458 61.626 62.100 -0.027 0.000 0.989 135 T CB 1.821 70.671 68.868 -0.029 0.000 1.004 135 T HN 0.463 nan 8.240 nan 0.000 0.455 136 A N 1.553 124.340 122.820 -0.055 0.000 2.423 136 A HA 0.976 5.204 4.320 -0.154 0.000 0.304 136 A C -0.181 177.346 177.584 -0.095 0.000 1.104 136 A CA -0.920 51.082 52.037 -0.059 0.000 0.757 136 A CB 1.342 20.312 19.000 -0.050 0.000 1.313 136 A HN 1.530 nan 8.150 nan 0.000 0.423 137 A N 0.855 123.631 122.820 -0.074 0.000 2.324 137 A HA 0.808 5.036 4.320 -0.154 0.000 0.330 137 A C -0.648 176.881 177.584 -0.091 0.000 1.165 137 A CA -0.374 51.609 52.037 -0.090 0.000 0.813 137 A CB 0.508 19.490 19.000 -0.030 0.000 1.197 137 A HN 0.843 nan 8.150 nan 0.000 0.484 138 L N 0.852 121.982 121.223 -0.154 0.000 2.327 138 L HA 0.905 5.153 4.340 -0.154 0.000 0.258 138 L C 0.451 177.295 176.870 -0.044 0.000 1.024 138 L CA -0.666 54.120 54.840 -0.090 0.000 0.825 138 L CB 2.658 44.607 42.059 -0.184 0.000 1.386 138 L HN 0.980 nan 8.230 nan 0.000 0.417 139 G N -0.584 108.328 108.800 0.187 0.000 2.488 139 G HA2 0.528 4.396 3.960 -0.154 0.000 0.301 139 G HA3 0.528 4.396 3.960 -0.154 0.000 0.301 139 G C -2.269 172.952 174.900 0.535 0.000 1.339 139 G CA -0.364 44.982 45.100 0.410 0.000 0.803 139 G HN 0.584 nan 8.290 nan 0.000 0.482 140 c N -0.481 118.409 118.600 0.482 0.000 2.547 140 c HA 0.712 5.190 4.570 -0.154 0.000 0.313 140 c C -0.439 173.783 174.090 0.220 0.000 1.191 140 c CA -0.581 55.902 56.329 0.256 0.000 1.474 140 c CB 0.900 43.440 42.510 0.050 0.000 2.081 140 c HN 0.790 nan 8.230 nan 0.000 0.476 141 L N 4.164 125.511 121.223 0.207 0.000 2.264 141 L HA 0.656 4.904 4.340 -0.154 0.000 0.289 141 L C -0.554 176.403 176.870 0.145 0.000 1.044 141 L CA 0.242 55.209 54.840 0.212 0.000 0.807 141 L CB 1.037 43.264 42.059 0.280 0.000 1.192 141 L HN 0.519 nan 8.230 nan 0.000 0.425 142 V N 6.068 126.063 119.914 0.134 0.000 2.294 142 V HA 0.432 4.460 4.120 -0.154 0.000 0.272 142 V C 0.101 176.326 176.094 0.218 0.000 1.027 142 V CA -0.588 61.757 62.300 0.075 0.000 0.823 142 V CB 0.659 32.492 31.823 0.017 0.000 1.030 142 V HN 0.751 nan 8.190 nan 0.000 0.457 143 K N 2.716 123.211 120.400 0.159 0.000 2.259 143 K HA 0.477 4.705 4.320 -0.154 0.000 0.249 143 K C -0.732 175.989 176.600 0.202 0.000 0.942 143 K CA -0.579 55.841 56.287 0.222 0.000 0.816 143 K CB 1.216 33.882 32.500 0.275 0.000 1.155 143 K HN 0.576 nan 8.250 nan 0.000 0.428 144 D N 1.850 122.336 120.400 0.143 0.000 2.760 144 D HA -0.210 4.338 4.640 -0.154 0.000 0.244 144 D C -1.286 175.093 176.300 0.132 0.000 1.123 144 D CA 1.230 55.282 54.000 0.086 0.000 0.719 144 D CB -1.465 39.392 40.800 0.094 0.000 1.045 144 D HN 0.487 nan 8.370 nan 0.000 0.426 145 Y N -1.547 118.789 120.300 0.061 0.000 2.598 145 Y HA 0.817 5.269 4.550 -0.163 0.000 0.340 145 Y C -0.941 175.112 175.900 0.255 0.000 1.038 145 Y CA -1.785 56.313 58.100 -0.004 0.000 1.100 145 Y CB 1.608 39.884 38.460 -0.306 0.000 1.281 145 Y HN -0.033 nan 8.280 nan 0.000 0.488 146 F N 3.213 123.299 119.950 0.227 0.000 2.650 146 F HA 0.673 5.106 4.527 -0.157 0.000 0.310 146 F C -3.058 172.990 175.800 0.413 0.000 1.112 146 F CA -2.115 56.075 58.000 0.317 0.000 0.986 146 F CB 2.368 41.482 39.000 0.190 0.000 1.285 146 F HN 0.450 nan 8.300 nan 0.000 0.440 147 P HA 0.251 nan 4.420 nan 0.000 0.297 147 P C -1.039 176.173 177.300 -0.146 0.000 1.307 147 P CA -0.259 62.294 63.100 -0.910 0.000 0.773 147 P CB 1.044 32.113 31.700 -1.052 0.000 1.265 148 E N 0.183 120.150 120.200 -0.388 0.000 2.408 148 E HA 0.180 4.438 4.350 -0.154 0.000 0.259 148 E C -1.753 174.786 176.600 -0.102 0.000 1.110 148 E CA -1.009 55.274 56.400 -0.195 0.000 0.929 148 E CB -0.370 29.090 29.700 -0.399 0.000 0.971 148 E HN 0.458 nan 8.360 nan 0.000 0.438 149 P HA 0.268 nan 4.420 nan 0.000 0.290 149 P C -1.063 176.244 177.300 0.012 0.000 1.302 149 P CA -0.601 62.496 63.100 -0.005 0.000 0.893 149 P CB 1.293 32.968 31.700 -0.041 0.000 1.272 150 V N -3.119 116.742 119.914 -0.087 0.000 3.019 150 V HA 0.899 4.927 4.120 -0.154 0.000 0.317 150 V C -0.179 175.855 176.094 -0.101 0.000 1.094 150 V CA -0.720 61.484 62.300 -0.160 0.000 1.000 150 V CB 1.138 32.708 31.823 -0.422 0.000 1.060 150 V HN 0.790 nan 8.190 nan 0.000 0.443 151 T N -0.362 114.135 114.554 -0.096 0.000 2.841 151 T HA 0.794 5.052 4.350 -0.154 0.000 0.283 151 T C -0.757 173.889 174.700 -0.090 0.000 1.000 151 T CA -0.665 61.394 62.100 -0.069 0.000 0.977 151 T CB 1.441 70.275 68.868 -0.056 0.000 0.979 151 T HN 0.883 nan 8.240 nan 0.000 0.446 152 V N 3.262 123.134 119.914 -0.069 0.000 2.444 152 V HA 0.717 4.745 4.120 -0.154 0.000 0.294 152 V C 0.289 176.327 176.094 -0.093 0.000 1.022 152 V CA -0.751 61.478 62.300 -0.117 0.000 0.850 152 V CB 1.397 33.168 31.823 -0.086 0.000 0.992 152 V HN 1.238 nan 8.190 nan 0.000 0.426 153 S N 3.030 118.627 115.700 -0.171 0.000 2.689 153 S HA 0.815 5.193 4.470 -0.154 0.000 0.306 153 S C -1.500 172.945 174.600 -0.259 0.000 1.104 153 S CA -0.756 57.391 58.200 -0.089 0.000 0.973 153 S CB 1.795 64.972 63.200 -0.039 0.000 1.121 153 S HN 0.534 nan 8.310 nan 0.000 0.523 154 W N 0.638 121.948 121.300 0.016 0.000 2.656 154 W HA 0.510 5.069 4.660 -0.169 0.000 0.327 154 W C -0.284 176.258 176.519 0.037 0.000 1.041 154 W CA -0.322 57.047 57.345 0.040 0.000 1.229 154 W CB 0.950 30.445 29.460 0.058 0.000 1.397 154 W HN 0.815 nan 8.180 nan 0.000 0.479 155 N N 2.064 120.909 118.700 0.242 0.000 2.705 155 N HA -0.243 4.405 4.740 -0.154 0.000 0.255 155 N C 0.232 175.782 175.510 0.066 0.000 1.008 155 N CA 1.703 54.831 53.050 0.130 0.000 0.742 155 N CB -1.621 36.948 38.487 0.138 0.000 0.906 155 N HN 0.549 nan 8.380 nan 0.000 0.541 156 S N -3.088 112.627 115.700 0.025 0.000 3.445 156 S HA -0.169 4.209 4.470 -0.154 0.000 0.319 156 S C 1.385 175.997 174.600 0.019 0.000 1.209 156 S CA 1.863 60.065 58.200 0.003 0.000 0.934 156 S CB -1.525 61.672 63.200 -0.005 0.000 0.999 156 S HN 1.663 nan 8.310 nan 0.000 0.582 157 G N -0.525 108.304 108.800 0.049 0.000 2.195 157 G HA2 -0.069 3.799 3.960 -0.154 0.000 0.224 157 G HA3 -0.069 3.799 3.960 -0.154 0.000 0.224 157 G C 0.864 175.801 174.900 0.061 0.000 0.990 157 G CA 0.865 45.996 45.100 0.053 0.000 0.639 157 G HN 1.636 nan 8.290 nan 0.000 0.514 158 A N -0.762 122.097 122.820 0.065 0.000 2.015 158 A HA 0.505 4.733 4.320 -0.154 0.000 0.219 158 A C 1.240 178.868 177.584 0.073 0.000 1.163 158 A CA 1.770 53.840 52.037 0.056 0.000 0.646 158 A CB -0.002 19.023 19.000 0.043 0.000 0.806 158 A HN 1.328 nan 8.150 nan 0.000 0.448 159 L N 0.756 122.053 121.223 0.122 0.000 2.276 159 L HA 0.489 4.737 4.340 -0.154 0.000 0.286 159 L C 0.853 177.786 176.870 0.105 0.000 1.024 159 L CA 0.893 55.807 54.840 0.123 0.000 0.826 159 L CB 1.390 43.567 42.059 0.196 0.000 1.211 159 L HN 0.278 nan 8.230 nan 0.000 0.422 160 T N -0.881 113.697 114.554 0.039 0.000 2.980 160 T HA 0.163 4.421 4.350 -0.154 0.000 0.252 160 T C 0.786 175.455 174.700 -0.052 0.000 0.962 160 T CA 0.438 62.545 62.100 0.012 0.000 0.932 160 T CB -0.135 68.742 68.868 0.016 0.000 1.188 160 T HN 0.486 nan 8.240 nan 0.000 0.500 161 S N 0.960 116.626 115.700 -0.056 0.000 2.533 161 S HA 0.444 4.822 4.470 -0.154 0.000 0.282 161 S C 1.608 176.117 174.600 -0.153 0.000 1.304 161 S CA 0.709 58.857 58.200 -0.087 0.000 1.063 161 S CB -0.442 62.724 63.200 -0.056 0.000 0.881 161 S HN 1.493 nan 8.310 nan 0.000 0.493 162 G N 2.994 111.670 108.800 -0.207 0.000 2.155 162 G HA2 -0.222 3.646 3.960 -0.154 0.000 0.257 162 G HA3 -0.222 3.646 3.960 -0.154 0.000 0.257 162 G C 0.105 174.734 174.900 -0.452 0.000 0.983 162 G CA 0.191 45.110 45.100 -0.301 0.000 0.676 162 G HN 1.002 nan 8.290 nan 0.000 0.528 163 V N 2.325 121.994 119.914 -0.409 0.000 2.530 163 V HA 0.433 4.461 4.120 -0.154 0.000 0.282 163 V C 0.292 176.095 176.094 -0.486 0.000 1.048 163 V CA -0.391 61.686 62.300 -0.372 0.000 0.997 163 V CB 1.185 32.914 31.823 -0.158 0.000 0.987 163 V HN 0.362 nan 8.190 nan 0.000 0.477 164 H N 2.387 121.380 119.070 -0.129 0.000 2.727 164 H HA 0.383 4.845 4.556 -0.157 0.000 0.330 164 H C -0.382 174.804 175.328 -0.236 0.000 0.986 164 H CA -0.437 55.454 56.048 -0.261 0.000 1.251 164 H CB 1.848 31.348 29.762 -0.436 0.000 1.493 164 H HN 0.536 nan 8.280 nan 0.000 0.515 165 T N 5.058 119.569 114.554 -0.072 0.000 2.756 165 T HA 0.292 4.550 4.350 -0.154 0.000 0.290 165 T C 0.356 175.021 174.700 -0.058 0.000 0.985 165 T CA -0.471 61.651 62.100 0.037 0.000 0.955 165 T CB 0.127 69.058 68.868 0.104 0.000 0.930 165 T HN 0.177 nan 8.240 nan 0.000 0.451 166 F N 3.537 123.567 119.950 0.132 0.000 2.380 166 F HA 0.393 4.831 4.527 -0.149 0.000 0.325 166 F C -1.608 174.252 175.800 0.099 0.000 1.136 166 F CA -2.268 55.794 58.000 0.103 0.000 1.171 166 F CB 0.053 39.111 39.000 0.096 0.000 1.230 166 F HN 0.337 nan 8.300 nan 0.000 0.554 167 P HA 0.155 nan 4.420 nan 0.000 0.268 167 P C -0.958 176.473 177.300 0.219 0.000 1.205 167 P CA -0.292 62.924 63.100 0.193 0.000 0.771 167 P CB 0.413 32.208 31.700 0.158 0.000 0.858 168 A N 2.806 125.746 122.820 0.201 0.000 2.425 168 A HA 0.415 4.643 4.320 -0.154 0.000 0.242 168 A C 0.251 177.971 177.584 0.227 0.000 1.077 168 A CA -0.234 51.946 52.037 0.239 0.000 0.781 168 A CB -0.160 18.991 19.000 0.252 0.000 1.020 168 A HN 0.476 nan 8.150 nan 0.000 0.494 169 V N 0.533 120.567 119.914 0.200 0.000 2.630 169 V HA 0.684 4.712 4.120 -0.154 0.000 0.305 169 V C -0.245 175.908 176.094 0.099 0.000 1.046 169 V CA -1.049 61.335 62.300 0.140 0.000 0.934 169 V CB 1.279 33.145 31.823 0.073 0.000 1.003 169 V HN 0.868 nan 8.190 nan 0.000 0.451 170 L N 4.207 125.432 121.223 0.003 0.000 2.260 170 L HA 0.478 4.726 4.340 -0.154 0.000 0.289 170 L C 0.338 177.105 176.870 -0.171 0.000 1.057 170 L CA 0.446 55.132 54.840 -0.257 0.000 0.811 170 L CB 0.649 42.542 42.059 -0.277 0.000 1.184 170 L HN 0.903 nan 8.230 nan 0.000 0.429 171 Q N 1.974 121.658 119.800 -0.193 0.000 2.317 171 Q HA 0.198 4.446 4.340 -0.154 0.000 0.229 171 Q C 1.303 177.233 176.000 -0.117 0.000 0.984 171 Q CA 0.326 56.059 55.803 -0.115 0.000 0.911 171 Q CB 0.898 29.582 28.738 -0.090 0.000 1.217 171 Q HN 0.834 nan 8.270 nan 0.000 0.501 172 S N -0.483 115.170 115.700 -0.078 0.000 2.442 172 S HA -0.188 4.189 4.470 -0.154 0.000 0.236 172 S C 1.770 176.321 174.600 -0.082 0.000 1.007 172 S CA 1.354 59.511 58.200 -0.071 0.000 0.965 172 S CB -0.391 62.779 63.200 -0.049 0.000 0.773 172 S HN 0.676 nan 8.310 nan 0.000 0.504 173 S N 0.733 116.381 115.700 -0.086 0.000 2.507 173 S HA 0.313 4.691 4.470 -0.154 0.000 0.235 173 S C 1.765 176.287 174.600 -0.130 0.000 0.988 173 S CA 0.718 58.864 58.200 -0.090 0.000 0.944 173 S CB -0.946 62.211 63.200 -0.070 0.000 0.762 173 S HN 1.544 nan 8.310 nan 0.000 0.526 174 G N 0.382 109.081 108.800 -0.168 0.000 2.175 174 G HA2 -0.205 3.663 3.960 -0.154 0.000 0.244 174 G HA3 -0.205 3.663 3.960 -0.154 0.000 0.244 174 G C -0.101 174.635 174.900 -0.274 0.000 0.982 174 G CA 0.266 45.228 45.100 -0.229 0.000 0.641 174 G HN 0.544 nan 8.290 nan 0.000 0.527 175 L N -0.252 120.834 121.223 -0.227 0.000 2.344 175 L HA 0.708 4.956 4.340 -0.154 0.000 0.272 175 L C 0.541 177.204 176.870 -0.345 0.000 1.035 175 L CA -1.537 53.192 54.840 -0.184 0.000 0.807 175 L CB 0.948 42.964 42.059 -0.072 0.000 1.237 175 L HN 0.070 nan 8.230 nan 0.000 0.442 176 Y N 0.118 120.213 120.300 -0.342 0.000 2.326 176 Y HA 0.455 4.910 4.550 -0.158 0.000 0.324 176 Y C 0.550 176.171 175.900 -0.466 0.000 1.291 176 Y CA -0.018 57.782 58.100 -0.500 0.000 1.348 176 Y CB 1.742 39.682 38.460 -0.868 0.000 1.294 176 Y HN 0.472 nan 8.280 nan 0.000 0.525 177 S N 2.004 117.709 115.700 0.008 0.000 2.546 177 S HA 0.755 5.133 4.470 -0.154 0.000 0.272 177 S C -1.887 172.862 174.600 0.248 0.000 1.140 177 S CA -0.669 57.629 58.200 0.164 0.000 0.920 177 S CB 0.500 63.766 63.200 0.111 0.000 1.083 177 S HN 0.584 nan 8.310 nan 0.000 0.476 178 L N 1.664 123.076 121.223 0.316 0.000 2.409 178 L HA 1.006 5.254 4.340 -0.154 0.000 0.255 178 L C -0.580 176.433 176.870 0.238 0.000 1.027 178 L CA -0.634 54.368 54.840 0.271 0.000 0.834 178 L CB 1.443 43.684 42.059 0.303 0.000 1.426 178 L HN 0.607 nan 8.230 nan 0.000 0.411 179 S N -0.239 115.617 115.700 0.260 0.000 2.566 179 S HA 0.878 5.256 4.470 -0.154 0.000 0.298 179 S C -0.512 174.348 174.600 0.434 0.000 1.083 179 S CA -0.409 57.962 58.200 0.285 0.000 0.978 179 S CB 1.541 64.850 63.200 0.181 0.000 1.073 179 S HN 1.078 nan 8.310 nan 0.000 0.491 180 S N 0.987 116.934 115.700 0.412 0.000 2.532 180 S HA 0.753 5.131 4.470 -0.154 0.000 0.299 180 S C -0.580 174.338 174.600 0.529 0.000 1.105 180 S CA -0.443 58.046 58.200 0.481 0.000 1.018 180 S CB 0.681 64.169 63.200 0.480 0.000 1.021 180 S HN 1.605 nan 8.310 nan 0.000 0.483 181 V N 2.161 122.299 119.914 0.375 0.000 3.074 181 V HA 1.011 5.039 4.120 -0.154 0.000 0.314 181 V C -0.783 175.195 176.094 -0.193 0.000 1.117 181 V CA -0.714 61.675 62.300 0.149 0.000 1.014 181 V CB 1.509 33.477 31.823 0.242 0.000 1.057 181 V HN 0.777 nan 8.190 nan 0.000 0.438 182 V N 1.764 121.430 119.914 -0.414 0.000 2.932 182 V HA 0.789 4.816 4.120 -0.154 0.000 0.307 182 V C -0.180 175.692 176.094 -0.371 0.000 1.147 182 V CA 0.510 62.494 62.300 -0.527 0.000 0.951 182 V CB 2.638 33.894 31.823 -0.944 0.000 1.031 182 V HN 1.485 nan 8.190 nan 0.000 0.426 183 T N 3.698 118.091 114.554 -0.268 0.000 2.829 183 T HA 0.818 5.076 4.350 -0.154 0.000 0.282 183 T C -0.374 174.194 174.700 -0.220 0.000 0.990 183 T CA -0.215 61.766 62.100 -0.199 0.000 1.028 183 T CB 1.332 70.141 68.868 -0.098 0.000 0.951 183 T HN 1.555 nan 8.240 nan 0.000 0.460 184 V N -0.986 118.796 119.914 -0.221 0.000 3.160 184 V HA 0.849 4.877 4.120 -0.154 0.000 0.310 184 V C -3.038 173.002 176.094 -0.089 0.000 1.181 184 V CA -3.199 58.991 62.300 -0.184 0.000 1.047 184 V CB 1.800 33.402 31.823 -0.368 0.000 1.068 184 V HN 0.737 nan 8.190 nan 0.000 0.441 185 P HA 0.245 nan 4.420 nan 0.000 0.271 185 P C 0.623 177.930 177.300 0.012 0.000 1.216 185 P CA 0.227 63.328 63.100 0.002 0.000 0.771 185 P CB 1.353 33.069 31.700 0.027 0.000 0.864 186 S N 2.004 117.706 115.700 0.005 0.000 2.399 186 S HA -0.142 4.236 4.470 -0.154 0.000 0.231 186 S C 1.893 176.515 174.600 0.036 0.000 1.022 186 S CA 1.814 60.022 58.200 0.013 0.000 0.983 186 S CB -0.708 62.495 63.200 0.006 0.000 0.803 186 S HN 0.711 nan 8.310 nan 0.000 0.480 187 S N 1.927 117.648 115.700 0.036 0.000 2.447 187 S HA -0.082 4.296 4.470 -0.154 0.000 0.233 187 S C 1.816 176.453 174.600 0.062 0.000 1.006 187 S CA 1.082 59.308 58.200 0.042 0.000 0.957 187 S CB -0.529 62.691 63.200 0.033 0.000 0.773 187 S HN 0.618 nan 8.310 nan 0.000 0.507 188 S N 1.108 116.861 115.700 0.088 0.000 2.528 188 S HA 0.196 4.574 4.470 -0.154 0.000 0.219 188 S C 1.598 176.305 174.600 0.179 0.000 0.985 188 S CA -0.098 58.180 58.200 0.130 0.000 0.914 188 S CB -0.500 62.811 63.200 0.186 0.000 0.776 188 S HN 0.273 nan 8.310 nan 0.000 0.526 189 L N 2.236 123.556 121.223 0.160 0.000 2.189 189 L HA 0.051 4.299 4.340 -0.154 0.000 0.214 189 L C 2.384 179.347 176.870 0.154 0.000 1.097 189 L CA 1.742 56.690 54.840 0.179 0.000 0.764 189 L CB -1.623 40.506 42.059 0.118 0.000 0.900 189 L HN 0.595 nan 8.230 nan 0.000 0.436 190 G N -2.930 105.935 108.800 0.107 0.000 3.020 190 G HA2 0.012 3.880 3.960 -0.154 0.000 0.217 190 G HA3 0.012 3.880 3.960 -0.154 0.000 0.217 190 G C 1.403 176.337 174.900 0.056 0.000 1.144 190 G CA 0.823 45.971 45.100 0.079 0.000 0.760 190 G HN 0.459 nan 8.290 nan 0.000 0.548 191 T N -2.243 112.344 114.554 0.054 0.000 3.071 191 T HA 0.276 4.533 4.350 -0.154 0.000 0.239 191 T C 0.958 175.652 174.700 -0.010 0.000 0.997 191 T CA 0.078 62.192 62.100 0.023 0.000 1.134 191 T CB 0.340 69.221 68.868 0.022 0.000 0.928 191 T HN 0.109 nan 8.240 nan 0.000 0.453 192 K N 2.549 122.933 120.400 -0.027 0.000 2.110 192 K HA 0.469 4.697 4.320 -0.154 0.000 0.263 192 K C -0.513 175.921 176.600 -0.278 0.000 0.975 192 K CA -0.533 55.648 56.287 -0.178 0.000 0.895 192 K CB 1.433 33.776 32.500 -0.261 0.000 1.060 192 K HN 0.391 nan 8.250 nan 0.000 0.448 193 T N 0.004 114.352 114.554 -0.343 0.000 2.867 193 T HA 0.393 4.650 4.350 -0.154 0.000 0.282 193 T C -0.858 173.564 174.700 -0.463 0.000 1.000 193 T CA -0.532 61.418 62.100 -0.250 0.000 1.042 193 T CB 0.477 69.283 68.868 -0.104 0.000 0.973 193 T HN 0.382 nan 8.240 nan 0.000 0.465 194 Y N 0.589 120.961 120.300 0.121 0.000 2.338 194 Y HA 0.545 5.002 4.550 -0.155 0.000 0.333 194 Y C 0.347 176.403 175.900 0.260 0.000 0.968 194 Y CA -0.823 57.411 58.100 0.223 0.000 1.123 194 Y CB 2.458 41.054 38.460 0.226 0.000 1.165 194 Y HN 0.775 nan 8.280 nan 0.000 0.452 195 T N 2.788 117.557 114.554 0.358 0.000 2.848 195 T HA 0.425 4.683 4.350 -0.154 0.000 0.285 195 T C -0.622 173.984 174.700 -0.157 0.000 0.995 195 T CA -0.746 61.412 62.100 0.097 0.000 0.970 195 T CB 0.479 69.351 68.868 0.007 0.000 0.976 195 T HN 0.786 nan 8.240 nan 0.000 0.441 196 c N 2.827 121.102 118.600 -0.543 0.000 2.365 196 c HA 0.749 5.227 4.570 -0.154 0.000 0.351 196 c C -0.083 173.704 174.090 -0.506 0.000 1.240 196 c CA -1.084 54.633 56.329 -1.020 0.000 2.062 196 c CB -0.844 40.838 42.510 -1.380 0.000 2.387 196 c HN 0.910 nan 8.230 nan 0.000 0.537 197 N N 1.572 120.006 118.700 -0.443 0.000 2.479 197 N HA 0.563 5.211 4.740 -0.154 0.000 0.261 197 N C -1.260 174.108 175.510 -0.236 0.000 0.979 197 N CA -0.499 52.397 53.050 -0.257 0.000 0.930 197 N CB 1.856 40.239 38.487 -0.173 0.000 1.172 197 N HN 0.624 nan 8.380 nan 0.000 0.499 198 V N 1.414 121.208 119.914 -0.200 0.000 2.334 198 V HA 0.275 4.303 4.120 -0.154 0.000 0.281 198 V C -0.508 175.506 176.094 -0.134 0.000 1.016 198 V CA -0.625 61.566 62.300 -0.182 0.000 0.832 198 V CB 1.224 32.925 31.823 -0.203 0.000 0.999 198 V HN 0.653 nan 8.190 nan 0.000 0.439 199 D N 2.413 122.745 120.400 -0.112 0.000 2.193 199 D HA 0.325 4.873 4.640 -0.154 0.000 0.244 199 D C -0.439 175.837 176.300 -0.040 0.000 1.064 199 D CA -0.214 53.743 54.000 -0.073 0.000 0.845 199 D CB 0.787 41.545 40.800 -0.071 0.000 1.148 199 D HN 0.664 nan 8.370 nan 0.000 0.464 200 H N 4.328 123.317 119.070 -0.136 0.000 2.854 200 H HA 0.195 4.662 4.556 -0.148 0.000 0.275 200 H C 0.385 175.664 175.328 -0.082 0.000 1.198 200 H CA -0.446 55.519 56.048 -0.138 0.000 1.489 200 H CB 0.878 30.549 29.762 -0.152 0.000 1.519 200 H HN 0.446 nan 8.280 nan 0.000 0.503 201 K N 2.856 123.085 120.400 -0.285 0.000 2.063 201 K HA -0.088 4.139 4.320 -0.154 0.000 0.208 201 K C -0.981 175.436 176.600 -0.305 0.000 1.048 201 K CA 1.359 57.504 56.287 -0.237 0.000 0.928 201 K CB -0.551 31.847 32.500 -0.170 0.000 0.713 201 K HN 0.448 nan 8.250 nan 0.000 0.442 202 P HA -0.144 nan 4.420 nan 0.000 0.218 202 P C 1.098 178.285 177.300 -0.189 0.000 1.148 202 P CA 1.481 64.368 63.100 -0.355 0.000 0.822 202 P CB 0.079 31.524 31.700 -0.425 0.000 0.784 203 S N -3.001 112.598 115.700 -0.169 0.000 2.540 203 S HA 0.141 4.518 4.470 -0.154 0.000 0.218 203 S C 0.845 175.465 174.600 0.034 0.000 0.977 203 S CA 0.059 58.303 58.200 0.074 0.000 0.918 203 S CB -0.974 62.406 63.200 0.300 0.000 0.806 203 S HN -0.008 nan 8.310 nan 0.000 0.496 204 N N 1.820 120.503 118.700 -0.029 0.000 2.735 204 N HA -0.148 4.500 4.740 -0.154 0.000 0.248 204 N C -0.353 175.158 175.510 0.001 0.000 1.083 204 N CA 1.196 54.232 53.050 -0.023 0.000 0.703 204 N CB -1.777 36.701 38.487 -0.016 0.000 1.005 204 N HN 0.875 nan 8.380 nan 0.000 0.550 205 T N -2.506 112.062 114.554 0.023 0.000 2.932 205 T HA 0.678 4.935 4.350 -0.154 0.000 0.289 205 T C -0.290 174.408 174.700 -0.004 0.000 1.039 205 T CA -0.876 61.236 62.100 0.020 0.000 1.024 205 T CB 2.785 71.680 68.868 0.045 0.000 1.090 205 T HN 0.349 nan 8.240 nan 0.000 0.496 206 K N 1.378 121.762 120.400 -0.027 0.000 2.535 206 K HA 0.610 4.838 4.320 -0.154 0.000 0.250 206 K C -2.054 174.507 176.600 -0.065 0.000 0.948 206 K CA -0.806 55.450 56.287 -0.051 0.000 0.796 206 K CB 2.144 34.614 32.500 -0.051 0.000 1.216 206 K HN 0.574 nan 8.250 nan 0.000 0.432 207 V N 3.356 123.215 119.914 -0.092 0.000 2.531 207 V HA 0.335 4.362 4.120 -0.154 0.000 0.301 207 V C -0.971 175.047 176.094 -0.126 0.000 1.034 207 V CA -0.940 61.297 62.300 -0.105 0.000 0.865 207 V CB 1.816 33.563 31.823 -0.127 0.000 0.995 207 V HN 0.781 nan 8.190 nan 0.000 0.424 208 D N 3.500 123.834 120.400 -0.110 0.000 2.163 208 D HA 0.606 5.154 4.640 -0.154 0.000 0.248 208 D C -0.345 175.887 176.300 -0.114 0.000 1.035 208 D CA -0.519 53.407 54.000 -0.123 0.000 0.872 208 D CB 2.233 42.976 40.800 -0.095 0.000 1.183 208 D HN 0.409 nan 8.370 nan 0.000 0.445 209 K N 1.394 121.716 120.400 -0.130 0.000 2.613 209 K HA 0.235 4.463 4.320 -0.154 0.000 0.248 209 K C -0.910 175.652 176.600 -0.064 0.000 0.959 209 K CA -0.641 55.593 56.287 -0.088 0.000 0.855 209 K CB 1.137 33.590 32.500 -0.077 0.000 1.143 209 K HN 0.245 nan 8.250 nan 0.000 0.437 210 R N 3.412 123.872 120.500 -0.068 0.000 2.401 210 R HA 0.258 4.505 4.340 -0.154 0.000 0.299 210 R C -0.855 175.416 176.300 -0.048 0.000 1.064 210 R CA -0.324 55.736 56.100 -0.066 0.000 1.000 210 R CB 0.511 30.717 30.300 -0.156 0.000 0.973 210 R HN 0.388 nan 8.270 nan 0.000 0.438 211 V N 6.710 126.696 119.914 0.119 0.000 2.385 211 V HA 0.273 4.301 4.120 -0.154 0.000 0.269 211 V C -0.174 176.091 176.094 0.284 0.000 1.043 211 V CA -0.263 62.176 62.300 0.231 0.000 0.906 211 V CB 0.633 32.673 31.823 0.362 0.000 0.995 211 V HN 0.955 nan 8.190 nan 0.000 0.467 212 H N 2.424 121.616 119.070 0.203 0.000 2.918 212 H HA 0.581 5.037 4.556 -0.166 0.000 0.303 212 H C -1.481 173.993 175.328 0.242 0.000 1.380 212 H CA -1.631 54.541 56.048 0.207 0.000 1.134 212 H CB 1.312 31.173 29.762 0.165 0.000 1.842 212 H HN 0.598 nan 8.280 nan 0.000 0.533 213 H N 0.268 119.408 119.070 0.117 0.000 2.800 213 H HA 0.348 4.802 4.556 -0.170 0.000 0.322 213 H C -0.986 174.311 175.328 -0.051 0.000 0.979 213 H CA -0.470 55.618 56.048 0.067 0.000 1.277 213 H CB 0.444 30.291 29.762 0.141 0.000 1.484 213 H HN 0.699 nan 8.280 nan 0.000 0.512 214 H N 2.397 121.116 119.070 -0.585 0.000 2.771 214 H HA 0.056 4.519 4.556 -0.156 0.000 0.364 214 H C 0.770 175.868 175.328 -0.384 0.000 1.133 214 H CA 0.741 56.457 56.048 -0.552 0.000 1.423 214 H CB 0.670 30.031 29.762 -0.669 0.000 1.425 214 H HN 0.830 nan 8.280 nan 0.000 0.606 215 H N 2.064 120.757 119.070 -0.628 0.000 2.539 215 H HA 0.036 4.497 4.556 -0.158 0.000 0.267 215 H C -0.161 175.022 175.328 -0.241 0.000 0.982 215 H CA 0.185 56.053 56.048 -0.301 0.000 1.146 215 H CB 0.237 29.885 29.762 -0.191 0.000 1.382 215 H HN 0.658 nan 8.280 nan 0.000 0.577 216 H N -1.996 116.907 119.070 -0.278 0.000 2.985 216 H HA 0.437 4.905 4.556 -0.148 0.000 0.360 216 H C -0.885 174.110 175.328 -0.555 0.000 1.221 216 H CA -0.939 54.951 56.048 -0.264 0.000 1.121 216 H CB 1.333 31.072 29.762 -0.038 0.000 1.854 216 H HN -0.020 nan 8.280 nan 0.000 0.551 217 H N 0.000 119.222 119.070 0.254 0.000 2.539 217 H HA 0.000 4.465 4.556 -0.152 0.000 0.296 217 H CA 0.000 56.122 56.048 0.124 0.000 1.023 217 H CB 0.000 29.785 29.762 0.038 0.000 1.292 217 H HN 0.000 nan 8.280 nan 0.000 0.496