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 1jjt_1_B DATA FIRST_RESID 2 DATA SEQUENCE ESLPDLKIEK LDEGVYVHTS FEEVNGWGVV PKHGLVVLVN AEAYLIDTPF DATA SEQUENCE TAKDTEKLVT WFVERGYKIK GSISSHFHSD STGGIEWLNS RSIPTYASEL DATA SEQUENCE TNELLKKDGK VQATNSFSGV NYWLVKNKIE VFYPGPGHTP DNVVVWLPER DATA SEQUENCE KILFGGCFIK PYGLGNLGDA NIEAWPKSAK LLKSKYGKAK LVVPSHSEVG DATA SEQUENCE DASLLKLTLE QAVKGLNESK 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.588 176.600 -0.021 0.000 1.382 2 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 2 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 3 S N 1.064 116.749 115.700 -0.027 0.000 2.488 3 S HA 0.446 5.130 4.470 0.356 0.000 0.310 3 S C -0.862 173.708 174.600 -0.051 0.000 1.093 3 S CA -0.396 57.783 58.200 -0.034 0.000 1.129 3 S CB -0.129 63.050 63.200 -0.034 0.000 0.989 3 S HN 0.231 nan 8.310 nan 0.000 0.479 4 L N 4.103 125.297 121.223 -0.049 0.000 2.399 4 L HA 0.526 5.079 4.340 0.356 0.000 0.265 4 L C -1.932 174.852 176.870 -0.143 0.000 1.089 4 L CA -1.942 52.853 54.840 -0.074 0.000 0.802 4 L CB 0.146 42.196 42.059 -0.014 0.000 1.180 4 L HN 0.331 nan 8.230 nan 0.000 0.454 5 P HA 0.052 nan 4.420 nan 0.000 0.267 5 P C -1.307 175.840 177.300 -0.254 0.000 1.200 5 P CA -0.282 62.510 63.100 -0.512 0.000 0.772 5 P CB 0.304 31.213 31.700 -1.319 0.000 0.855 6 D N 1.006 121.339 120.400 -0.113 0.000 2.362 6 D HA 0.073 4.927 4.640 0.356 0.000 0.242 6 D C 0.369 176.784 176.300 0.192 0.000 1.132 6 D CA -0.281 53.742 54.000 0.039 0.000 0.907 6 D CB 0.287 41.096 40.800 0.014 0.000 1.195 6 D HN 0.192 nan 8.370 nan 0.000 0.429 7 L N 1.421 122.748 121.223 0.174 0.000 2.593 7 L HA -0.060 4.493 4.340 0.356 0.000 0.287 7 L C 0.065 177.002 176.870 0.111 0.000 1.243 7 L CA 0.842 55.778 54.840 0.159 0.000 0.890 7 L CB 0.037 42.131 42.059 0.057 0.000 1.134 7 L HN 0.204 nan 8.230 nan 0.000 0.502 8 K N 6.390 126.862 120.400 0.120 0.000 2.259 8 K HA 0.626 5.159 4.320 0.356 0.000 0.252 8 K C -1.199 175.398 176.600 -0.005 0.000 0.936 8 K CA -0.575 55.748 56.287 0.059 0.000 0.810 8 K CB 1.811 34.390 32.500 0.130 0.000 1.143 8 K HN 0.519 nan 8.250 nan 0.000 0.427 9 I N 2.268 122.767 120.570 -0.119 0.000 2.468 9 I HA 0.270 4.653 4.170 0.356 0.000 0.285 9 I C -0.825 175.262 176.117 -0.050 0.000 1.039 9 I CA -0.529 60.678 61.300 -0.154 0.000 1.074 9 I CB 1.911 39.550 38.000 -0.601 0.000 1.228 9 I HN 0.503 nan 8.210 nan 0.000 0.436 10 E N 5.046 125.322 120.200 0.128 0.000 2.272 10 E HA 0.329 4.892 4.350 0.356 0.000 0.269 10 E C -1.099 175.546 176.600 0.075 0.000 0.877 10 E CA -1.109 55.360 56.400 0.115 0.000 0.755 10 E CB 2.992 32.730 29.700 0.063 0.000 1.192 10 E HN 0.368 nan 8.360 nan 0.000 0.422 11 K N 2.824 123.154 120.400 -0.117 0.000 2.339 11 K HA 0.106 4.639 4.320 0.356 0.000 0.286 11 K C 0.174 176.620 176.600 -0.257 0.000 1.050 11 K CA -0.086 55.888 56.287 -0.523 0.000 0.956 11 K CB 0.620 32.823 32.500 -0.495 0.000 0.990 11 K HN 0.422 nan 8.250 nan 0.000 0.475 12 L N 3.144 124.215 121.223 -0.253 0.000 2.388 12 L HA 0.333 4.886 4.340 0.356 0.000 0.209 12 L C -0.307 176.488 176.870 -0.125 0.000 1.061 12 L CA 1.208 55.966 54.840 -0.137 0.000 0.834 12 L CB 0.258 42.260 42.059 -0.095 0.000 1.029 12 L HN 0.893 nan 8.230 nan 0.000 0.473 13 D N -1.904 118.401 120.400 -0.159 0.000 2.713 13 D HA 0.134 4.987 4.640 0.356 0.000 0.306 13 D C -1.249 174.984 176.300 -0.112 0.000 1.299 13 D CA -0.501 53.434 54.000 -0.108 0.000 0.823 13 D CB 0.843 41.594 40.800 -0.081 0.000 1.353 13 D HN -0.114 nan 8.370 nan 0.000 0.447 14 E N 0.288 120.452 120.200 -0.061 0.000 2.498 14 E HA 0.397 4.960 4.350 0.356 0.000 0.252 14 E C 0.917 177.512 176.600 -0.008 0.000 1.025 14 E CA 1.199 57.584 56.400 -0.025 0.000 0.938 14 E CB 0.170 29.867 29.700 -0.005 0.000 0.947 14 E HN 0.745 nan 8.360 nan 0.000 0.478 15 G N 1.986 110.808 108.800 0.036 0.000 2.159 15 G HA2 -0.266 3.907 3.960 0.356 0.000 0.256 15 G HA3 -0.266 3.907 3.960 0.356 0.000 0.256 15 G C 0.085 175.026 174.900 0.068 0.000 0.977 15 G CA 0.208 45.358 45.100 0.083 0.000 0.652 15 G HN 0.398 nan 8.290 nan 0.000 0.531 16 V N 0.183 120.091 119.914 -0.009 0.000 2.569 16 V HA 0.655 4.988 4.120 0.356 0.000 0.301 16 V C -0.741 175.284 176.094 -0.114 0.000 1.044 16 V CA -1.200 61.094 62.300 -0.011 0.000 0.874 16 V CB 1.556 33.346 31.823 -0.056 0.000 1.002 16 V HN 0.244 nan 8.190 nan 0.000 0.424 17 Y N 2.484 122.799 120.300 0.025 0.000 2.446 17 Y HA 0.704 5.432 4.550 0.298 0.000 0.338 17 Y C 0.101 176.011 175.900 0.017 0.000 1.055 17 Y CA -0.913 57.225 58.100 0.063 0.000 1.101 17 Y CB 2.237 40.814 38.460 0.195 0.000 1.221 17 Y HN 0.377 nan 8.280 nan 0.000 0.460 18 V N 2.835 122.837 119.914 0.147 0.000 2.398 18 V HA 0.289 4.623 4.120 0.356 0.000 0.286 18 V C -0.778 175.376 176.094 0.100 0.000 1.026 18 V CA -0.844 61.487 62.300 0.051 0.000 0.868 18 V CB 0.769 32.609 31.823 0.028 0.000 0.982 18 V HN 0.845 nan 8.190 nan 0.000 0.443 19 H N 0.973 120.070 119.070 0.045 0.000 2.457 19 H HA 0.805 5.571 4.556 0.350 0.000 0.335 19 H C -0.612 174.696 175.328 -0.032 0.000 1.115 19 H CA -0.731 55.320 56.048 0.004 0.000 1.219 19 H CB 1.439 31.187 29.762 -0.024 0.000 1.471 19 H HN 0.456 nan 8.280 nan 0.000 0.491 20 T N 3.049 117.614 114.554 0.018 0.000 2.809 20 T HA 0.473 5.037 4.350 0.356 0.000 0.284 20 T C -0.548 174.008 174.700 -0.239 0.000 0.992 20 T CA -0.907 61.062 62.100 -0.219 0.000 0.957 20 T CB 0.836 69.567 68.868 -0.229 0.000 0.942 20 T HN 0.854 nan 8.240 nan 0.000 0.439 21 S N 2.054 117.553 115.700 -0.334 0.000 2.638 21 S HA 0.906 5.589 4.470 0.356 0.000 0.302 21 S C -1.240 173.194 174.600 -0.276 0.000 1.096 21 S CA -0.922 57.211 58.200 -0.113 0.000 0.953 21 S CB 1.200 64.492 63.200 0.152 0.000 1.107 21 S HN 0.431 nan 8.310 nan 0.000 0.503 22 F N 0.078 120.193 119.950 0.274 0.000 2.556 22 F HA 0.756 5.497 4.527 0.356 0.000 0.314 22 F C 0.025 175.745 175.800 -0.134 0.000 1.106 22 F CA -0.474 57.617 58.000 0.151 0.000 0.911 22 F CB 2.174 41.207 39.000 0.056 0.000 1.190 22 F HN 0.889 nan 8.300 nan 0.000 0.448 23 E N 1.218 121.221 120.200 -0.329 0.000 2.372 23 E HA 0.334 4.897 4.350 0.356 0.000 0.279 23 E C -1.695 174.699 176.600 -0.345 0.000 0.946 23 E CA -0.729 55.330 56.400 -0.569 0.000 0.769 23 E CB 1.708 30.597 29.700 -1.352 0.000 1.230 23 E HN 0.671 nan 8.360 nan 0.000 0.442 24 E N 1.461 121.550 120.200 -0.185 0.000 2.316 24 E HA 0.317 4.880 4.350 0.356 0.000 0.275 24 E C -1.016 175.543 176.600 -0.069 0.000 1.029 24 E CA -0.306 56.047 56.400 -0.078 0.000 0.871 24 E CB 1.472 31.146 29.700 -0.043 0.000 1.022 24 E HN 0.167 nan 8.360 nan 0.000 0.418 25 V N 5.212 125.145 119.914 0.032 0.000 2.482 25 V HA 0.125 4.459 4.120 0.356 0.000 0.295 25 V C 0.610 176.781 176.094 0.128 0.000 1.026 25 V CA -0.546 61.828 62.300 0.123 0.000 0.856 25 V CB 0.676 32.647 31.823 0.247 0.000 1.001 25 V HN 1.047 nan 8.190 nan 0.000 0.424 26 N N 4.060 122.761 118.700 0.002 0.000 1.211 26 N HA -0.336 4.617 4.740 0.356 0.000 0.135 26 N C 1.261 176.630 175.510 -0.234 0.000 0.603 26 N CA 1.829 54.781 53.050 -0.164 0.000 0.964 26 N CB -1.198 37.042 38.487 -0.412 0.000 1.307 26 N HN 0.872 nan 8.380 nan 0.000 0.501 27 G N -2.148 106.348 108.800 -0.507 0.000 3.042 27 G HA2 0.102 4.276 3.960 0.356 0.000 0.212 27 G HA3 0.102 4.276 3.960 0.356 0.000 0.212 27 G C 0.489 175.169 174.900 -0.367 0.000 1.166 27 G CA 0.174 44.998 45.100 -0.460 0.000 0.767 27 G HN 0.616 nan 8.290 nan 0.000 0.546 28 W N 1.224 122.518 121.300 -0.010 0.000 3.330 28 W HA 0.354 5.229 4.660 0.357 0.000 0.348 28 W C 1.374 177.895 176.519 0.003 0.000 1.205 28 W CA -0.260 57.083 57.345 -0.003 0.000 1.841 28 W CB -0.470 28.983 29.460 -0.012 0.000 1.084 28 W HN 0.334 nan 8.180 nan 0.000 0.665 29 G N 1.155 110.036 108.800 0.136 0.000 2.564 29 G HA2 -0.334 3.840 3.960 0.356 0.000 0.273 29 G HA3 -0.334 3.840 3.960 0.356 0.000 0.273 29 G C -0.330 174.635 174.900 0.108 0.000 1.242 29 G CA -0.107 45.049 45.100 0.094 0.000 0.951 29 G HN -0.087 nan 8.290 nan 0.000 0.564 30 V N 0.791 120.761 119.914 0.094 0.000 2.479 30 V HA 0.379 4.712 4.120 0.356 0.000 0.281 30 V C 0.867 177.060 176.094 0.164 0.000 1.031 30 V CA -0.074 62.291 62.300 0.108 0.000 1.038 30 V CB 0.969 32.860 31.823 0.112 0.000 0.981 30 V HN 0.758 nan 8.190 nan 0.000 0.478 31 V N 8.896 128.902 119.914 0.154 0.000 2.370 31 V HA 0.358 4.692 4.120 0.356 0.000 0.279 31 V C -2.025 174.232 176.094 0.271 0.000 1.029 31 V CA -1.685 60.729 62.300 0.190 0.000 0.870 31 V CB 1.667 33.601 31.823 0.185 0.000 0.984 31 V HN 0.752 nan 8.190 nan 0.000 0.451 32 P HA 0.423 nan 4.420 nan 0.000 0.292 32 P C -1.118 176.125 177.300 -0.095 0.000 1.287 32 P CA -0.811 62.227 63.100 -0.104 0.000 0.800 32 P CB 1.638 33.300 31.700 -0.064 0.000 0.945 33 K N 2.918 123.115 120.400 -0.338 0.000 2.413 33 K HA 0.395 4.928 4.320 0.356 0.000 0.257 33 K C -1.122 175.143 176.600 -0.558 0.000 0.946 33 K CA -0.634 55.402 56.287 -0.418 0.000 0.823 33 K CB 0.373 32.559 32.500 -0.523 0.000 1.109 33 K HN 0.462 nan 8.250 nan 0.000 0.427 34 H N 1.045 119.954 119.070 -0.269 0.000 2.467 34 H HA 0.657 5.425 4.556 0.354 0.000 0.331 34 H C 0.469 175.653 175.328 -0.240 0.000 1.120 34 H CA 0.011 55.921 56.048 -0.230 0.000 1.270 34 H CB 1.926 31.614 29.762 -0.122 0.000 1.466 34 H HN 0.803 nan 8.280 nan 0.000 0.504 35 G N 1.172 109.642 108.800 -0.550 0.000 3.022 35 G HA2 0.620 4.794 3.960 0.356 0.000 0.284 35 G HA3 0.620 4.794 3.960 0.356 0.000 0.284 35 G C -1.438 172.951 174.900 -0.852 0.000 1.375 35 G CA -0.897 43.693 45.100 -0.850 0.000 0.902 35 G HN 0.464 nan 8.290 nan 0.000 0.538 36 L N -0.867 120.003 121.223 -0.587 0.000 2.309 36 L HA 0.731 5.285 4.340 0.356 0.000 0.261 36 L C -0.827 176.058 176.870 0.026 0.000 1.021 36 L CA -1.208 53.504 54.840 -0.214 0.000 0.823 36 L CB 2.427 44.354 42.059 -0.219 0.000 1.366 36 L HN 0.228 nan 8.230 nan 0.000 0.423 37 V N 1.833 121.768 119.914 0.036 0.000 2.444 37 V HA 0.426 4.760 4.120 0.356 0.000 0.294 37 V C -0.347 175.698 176.094 -0.081 0.000 1.022 37 V CA -0.606 61.617 62.300 -0.128 0.000 0.850 37 V CB 2.095 33.615 31.823 -0.504 0.000 0.992 37 V HN 0.394 nan 8.190 nan 0.000 0.426 38 V N 6.427 126.304 119.914 -0.063 0.000 2.435 38 V HA 0.515 4.848 4.120 0.356 0.000 0.290 38 V C -0.201 175.915 176.094 0.037 0.000 1.030 38 V CA -0.530 61.773 62.300 0.005 0.000 0.881 38 V CB 1.793 33.619 31.823 0.005 0.000 0.983 38 V HN 0.640 nan 8.190 nan 0.000 0.445 39 L N 5.286 126.536 121.223 0.045 0.000 2.307 39 L HA 0.697 5.250 4.340 0.356 0.000 0.284 39 L C -0.813 176.145 176.870 0.147 0.000 1.023 39 L CA -0.729 54.154 54.840 0.071 0.000 0.810 39 L CB 1.844 43.927 42.059 0.039 0.000 1.231 39 L HN 0.337 nan 8.230 nan 0.000 0.423 40 V N 3.852 123.890 119.914 0.208 0.000 2.447 40 V HA 0.379 4.712 4.120 0.356 0.000 0.292 40 V C 0.175 176.381 176.094 0.186 0.000 1.021 40 V CA -0.631 61.777 62.300 0.180 0.000 0.850 40 V CB 1.068 33.003 31.823 0.187 0.000 1.005 40 V HN 0.959 nan 8.190 nan 0.000 0.426 41 N N 3.646 122.437 118.700 0.152 0.000 1.241 41 N HA -0.304 4.650 4.740 0.356 0.000 0.135 41 N C 1.035 176.652 175.510 0.180 0.000 0.723 41 N CA 2.026 55.154 53.050 0.130 0.000 0.950 41 N CB -0.855 37.685 38.487 0.089 0.000 1.215 41 N HN 0.966 nan 8.380 nan 0.000 0.520 42 A N 1.544 124.433 122.820 0.114 0.000 2.574 42 A HA 0.302 4.835 4.320 0.356 0.000 0.283 42 A C -0.081 177.612 177.584 0.181 0.000 1.270 42 A CA -0.056 52.016 52.037 0.059 0.000 0.945 42 A CB 0.006 18.942 19.000 -0.107 0.000 1.127 42 A HN 0.427 nan 8.150 nan 0.000 0.522 43 E N -0.101 120.226 120.200 0.211 0.000 2.212 43 E HA 0.696 5.260 4.350 0.356 0.000 0.270 43 E C -0.431 176.199 176.600 0.050 0.000 0.956 43 E CA -0.675 55.779 56.400 0.090 0.000 0.825 43 E CB 1.848 31.561 29.700 0.020 0.000 1.167 43 E HN 0.304 nan 8.360 nan 0.000 0.400 44 A N 2.174 124.881 122.820 -0.189 0.000 2.414 44 A HA 0.621 5.154 4.320 0.356 0.000 0.306 44 A C -1.765 175.520 177.584 -0.498 0.000 1.054 44 A CA -0.608 51.267 52.037 -0.270 0.000 0.724 44 A CB 0.680 19.489 19.000 -0.319 0.000 1.267 44 A HN 0.566 nan 8.150 nan 0.000 0.418 45 Y N 1.548 121.778 120.300 -0.117 0.000 2.350 45 Y HA 0.501 5.249 4.550 0.330 0.000 0.338 45 Y C -0.051 175.779 175.900 -0.117 0.000 0.961 45 Y CA -0.637 57.416 58.100 -0.078 0.000 1.100 45 Y CB 1.776 40.200 38.460 -0.059 0.000 1.179 45 Y HN 0.534 nan 8.280 nan 0.000 0.454 46 L N 5.102 126.349 121.223 0.040 0.000 2.290 46 L HA 0.374 4.927 4.340 0.356 0.000 0.284 46 L C -0.519 176.367 176.870 0.027 0.000 1.078 46 L CA -0.544 54.296 54.840 0.001 0.000 0.815 46 L CB 0.506 42.551 42.059 -0.023 0.000 1.162 46 L HN 0.495 nan 8.230 nan 0.000 0.435 47 I N 3.020 123.563 120.570 -0.044 0.000 2.287 47 I HA 0.298 4.682 4.170 0.356 0.000 0.290 47 I C -0.413 175.565 176.117 -0.233 0.000 1.069 47 I CA -0.058 61.116 61.300 -0.210 0.000 1.237 47 I CB 0.127 37.854 38.000 -0.456 0.000 1.418 47 I HN 0.609 nan 8.210 nan 0.000 0.481 48 D N 2.509 122.866 120.400 -0.072 0.000 10.820 48 D HA -0.136 4.717 4.640 0.356 0.000 0.345 48 D C 0.265 176.627 176.300 0.103 0.000 3.128 48 D CA 0.833 54.850 54.000 0.028 0.000 2.682 48 D CB 0.274 41.072 40.800 -0.003 0.000 1.197 48 D HN 0.790 nan 8.370 nan 0.000 0.939 49 T N -1.205 113.394 114.554 0.074 0.000 2.918 49 T HA 0.720 5.284 4.350 0.356 0.000 0.283 49 T C -2.442 172.277 174.700 0.031 0.000 1.001 49 T CA -1.539 60.579 62.100 0.030 0.000 1.041 49 T CB 1.726 70.615 68.868 0.036 0.000 1.028 49 T HN 0.037 nan 8.240 nan 0.000 0.511 50 P HA 0.136 nan 4.420 nan 0.000 0.272 50 P C 0.393 177.698 177.300 0.009 0.000 1.248 50 P CA -0.387 62.710 63.100 -0.005 0.000 0.799 50 P CB 0.206 31.903 31.700 -0.006 0.000 0.997 51 F N -1.352 118.620 119.950 0.037 0.000 2.171 51 F HA -0.081 4.660 4.527 0.358 0.000 0.300 51 F C 1.696 177.517 175.800 0.034 0.000 1.090 51 F CA 1.569 59.595 58.000 0.044 0.000 1.293 51 F CB -0.697 38.332 39.000 0.048 0.000 1.013 51 F HN 0.249 nan 8.300 nan 0.000 0.486 52 T N -3.767 110.909 114.554 0.204 0.000 2.930 52 T HA 0.703 5.267 4.350 0.356 0.000 0.290 52 T C 0.998 175.710 174.700 0.020 0.000 1.052 52 T CA -0.429 61.735 62.100 0.107 0.000 1.017 52 T CB 1.776 70.692 68.868 0.080 0.000 1.137 52 T HN -0.009 nan 8.240 nan 0.000 0.511 53 A N 1.056 123.880 122.820 0.007 0.000 1.902 53 A HA -0.010 4.523 4.320 0.356 0.000 0.217 53 A C 2.241 179.634 177.584 -0.319 0.000 1.181 53 A CA 1.623 53.614 52.037 -0.076 0.000 0.623 53 A CB -0.922 18.110 19.000 0.053 0.000 0.818 53 A HN 0.771 nan 8.150 nan 0.000 0.443 54 K N 0.184 120.477 120.400 -0.178 0.000 2.009 54 K HA -0.122 4.411 4.320 0.356 0.000 0.210 54 K C 1.567 178.039 176.600 -0.212 0.000 1.049 54 K CA 1.805 57.978 56.287 -0.190 0.000 0.929 54 K CB -0.380 32.075 32.500 -0.075 0.000 0.714 54 K HN 0.433 nan 8.250 nan 0.000 0.440 55 D N -0.898 119.426 120.400 -0.126 0.000 2.183 55 D HA -0.054 4.799 4.640 0.356 0.000 0.203 55 D C 1.566 177.759 176.300 -0.178 0.000 0.969 55 D CA 1.021 54.964 54.000 -0.096 0.000 0.842 55 D CB -0.076 40.727 40.800 0.004 0.000 0.957 55 D HN 0.186 nan 8.370 nan 0.000 0.484 56 T N 0.551 114.962 114.554 -0.239 0.000 2.746 56 T HA -0.171 4.393 4.350 0.356 0.000 0.267 56 T C 1.788 176.188 174.700 -0.499 0.000 1.039 56 T CA 1.353 63.280 62.100 -0.289 0.000 1.142 56 T CB -0.073 68.683 68.868 -0.187 0.000 0.866 56 T HN 0.340 nan 8.240 nan 0.000 0.444 57 E N 1.044 120.711 120.200 -0.888 0.000 2.106 57 E HA -0.165 4.398 4.350 0.356 0.000 0.192 57 E C 2.205 178.594 176.600 -0.352 0.000 0.984 57 E CA 1.100 56.879 56.400 -1.034 0.000 0.806 57 E CB -0.079 28.904 29.700 -1.196 0.000 0.750 57 E HN 0.366 nan 8.360 nan 0.000 0.458 58 K N 0.128 120.384 120.400 -0.240 0.000 2.097 58 K HA -0.169 4.364 4.320 0.356 0.000 0.206 58 K C 2.219 178.817 176.600 -0.005 0.000 1.049 58 K CA 1.129 57.369 56.287 -0.078 0.000 0.933 58 K CB -0.129 32.333 32.500 -0.063 0.000 0.717 58 K HN 0.167 nan 8.250 nan 0.000 0.442 59 L N 0.347 121.541 121.223 -0.049 0.000 2.005 59 L HA -0.126 4.428 4.340 0.356 0.000 0.207 59 L C 1.932 178.928 176.870 0.209 0.000 1.072 59 L CA 1.443 56.304 54.840 0.035 0.000 0.744 59 L CB -0.537 41.450 42.059 -0.120 0.000 0.895 59 L HN -0.038 nan 8.230 nan 0.000 0.433 60 V N -0.297 119.687 119.914 0.116 0.000 2.282 60 V HA -0.362 3.971 4.120 0.356 0.000 0.249 60 V C 2.515 178.753 176.094 0.240 0.000 1.057 60 V CA 2.424 64.847 62.300 0.203 0.000 1.032 60 V CB -1.170 30.789 31.823 0.226 0.000 0.645 60 V HN 0.589 nan 8.190 nan 0.000 0.447 61 T N -1.857 112.799 114.554 0.171 0.000 2.788 61 T HA -0.251 4.312 4.350 0.356 0.000 0.268 61 T C 1.403 176.191 174.700 0.145 0.000 1.044 61 T CA 1.774 63.962 62.100 0.147 0.000 1.139 61 T CB -0.371 68.558 68.868 0.101 0.000 0.867 61 T HN 0.704 nan 8.240 nan 0.000 0.454 62 W N 0.727 122.002 121.300 -0.042 0.000 2.338 62 W HA -0.100 4.759 4.660 0.331 0.000 0.304 62 W C 1.492 177.843 176.519 -0.279 0.000 1.212 62 W CA 1.042 58.274 57.345 -0.189 0.000 1.264 62 W CB -0.407 28.876 29.460 -0.294 0.000 1.142 62 W HN 0.199 nan 8.180 nan 0.000 0.512 63 F N -1.217 118.861 119.950 0.214 0.000 2.234 63 F HA -0.125 4.592 4.527 0.318 0.000 0.296 63 F C 2.221 178.085 175.800 0.107 0.000 1.089 63 F CA 1.258 59.323 58.000 0.109 0.000 1.343 63 F CB -1.085 37.959 39.000 0.073 0.000 1.040 63 F HN -0.351 nan 8.300 nan 0.000 0.498 64 V N -0.071 119.981 119.914 0.230 0.000 2.358 64 V HA -0.252 4.082 4.120 0.356 0.000 0.246 64 V C 2.027 178.146 176.094 0.040 0.000 1.047 64 V CA 1.831 64.218 62.300 0.145 0.000 1.035 64 V CB -0.460 31.439 31.823 0.126 0.000 0.658 64 V HN 0.302 nan 8.190 nan 0.000 0.452 65 E N -0.381 119.803 120.200 -0.027 0.000 2.333 65 E HA -0.177 4.386 4.350 0.356 0.000 0.198 65 E C 1.981 178.488 176.600 -0.155 0.000 1.007 65 E CA 0.647 56.988 56.400 -0.099 0.000 0.845 65 E CB -0.050 29.564 29.700 -0.144 0.000 0.766 65 E HN 0.469 nan 8.360 nan 0.000 0.507 66 R N -1.002 119.398 120.500 -0.166 0.000 2.427 66 R HA 0.100 4.653 4.340 0.356 0.000 0.262 66 R C 0.778 177.015 176.300 -0.105 0.000 0.943 66 R CA 0.465 56.466 56.100 -0.164 0.000 1.081 66 R CB 0.894 31.034 30.300 -0.266 0.000 1.166 66 R HN 0.209 nan 8.270 nan 0.000 0.534 67 G N -0.501 108.246 108.800 -0.088 0.000 2.176 67 G HA2 -0.289 3.884 3.960 0.356 0.000 0.232 67 G HA3 -0.289 3.884 3.960 0.356 0.000 0.232 67 G C -0.335 174.430 174.900 -0.226 0.000 0.986 67 G CA -0.440 44.552 45.100 -0.180 0.000 0.643 67 G HN 0.250 nan 8.290 nan 0.000 0.522 68 Y N 0.602 120.923 120.300 0.035 0.000 2.320 68 Y HA 0.595 5.228 4.550 0.138 0.000 0.324 68 Y C 0.770 176.686 175.900 0.027 0.000 1.190 68 Y CA -0.391 57.740 58.100 0.052 0.000 1.215 68 Y CB 1.205 39.739 38.460 0.123 0.000 1.221 68 Y HN 0.088 nan 8.280 nan 0.000 0.486 69 K N 3.620 124.098 120.400 0.130 0.000 2.183 69 K HA 0.370 4.904 4.320 0.356 0.000 0.274 69 K C -1.087 175.513 176.600 -0.001 0.000 1.009 69 K CA -0.664 55.656 56.287 0.055 0.000 0.888 69 K CB 0.583 33.092 32.500 0.016 0.000 1.078 69 K HN 0.560 nan 8.250 nan 0.000 0.459 70 I N 5.878 126.444 120.570 -0.006 0.000 2.347 70 I HA 0.039 4.422 4.170 0.356 0.000 0.294 70 I C 1.000 177.040 176.117 -0.130 0.000 1.090 70 I CA 0.116 61.369 61.300 -0.079 0.000 1.314 70 I CB 0.630 38.631 38.000 0.002 0.000 1.423 70 I HN 0.615 nan 8.210 nan 0.000 0.503 71 K N 4.118 124.320 120.400 -0.329 0.000 2.361 71 K HA 0.269 4.803 4.320 0.356 0.000 0.196 71 K C 0.892 177.464 176.600 -0.047 0.000 1.039 71 K CA 0.150 56.287 56.287 -0.250 0.000 1.001 71 K CB 0.799 33.031 32.500 -0.447 0.000 0.795 71 K HN 0.825 nan 8.250 nan 0.000 0.495 72 G N 0.304 109.079 108.800 -0.041 0.000 2.328 72 G HA2 0.221 4.394 3.960 0.356 0.000 0.295 72 G HA3 0.221 4.394 3.960 0.356 0.000 0.295 72 G C -1.601 173.455 174.900 0.259 0.000 1.413 72 G CA -0.505 44.757 45.100 0.269 0.000 0.817 72 G HN 0.025 nan 8.290 nan 0.000 0.546 73 S N -1.206 114.698 115.700 0.339 0.000 2.547 73 S HA 0.744 5.428 4.470 0.356 0.000 0.281 73 S C -1.249 173.552 174.600 0.335 0.000 1.118 73 S CA -0.691 57.661 58.200 0.254 0.000 0.947 73 S CB 1.951 65.252 63.200 0.169 0.000 1.053 73 S HN 1.728 nan 8.310 nan 0.000 0.482 74 I N 2.125 122.832 120.570 0.228 0.000 2.433 74 I HA 0.653 5.037 4.170 0.356 0.000 0.292 74 I C -0.666 175.558 176.117 0.179 0.000 1.001 74 I CA -0.158 61.284 61.300 0.237 0.000 1.119 74 I CB 2.083 40.190 38.000 0.178 0.000 1.289 74 I HN 0.741 nan 8.210 nan 0.000 0.438 75 S N 4.536 120.353 115.700 0.195 0.000 2.442 75 S HA 0.280 4.964 4.470 0.356 0.000 0.297 75 S C 1.039 175.767 174.600 0.212 0.000 1.131 75 S CA -0.452 57.853 58.200 0.175 0.000 1.092 75 S CB 1.497 64.783 63.200 0.144 0.000 0.998 75 S HN 0.744 nan 8.310 nan 0.000 0.478 76 S N 2.208 118.065 115.700 0.262 0.000 2.423 76 S HA -0.029 4.655 4.470 0.356 0.000 0.231 76 S C 0.555 175.338 174.600 0.306 0.000 1.014 76 S CA 1.000 59.371 58.200 0.286 0.000 0.965 76 S CB -0.187 63.218 63.200 0.342 0.000 0.785 76 S HN 0.929 nan 8.310 nan 0.000 0.495 77 H N -2.080 117.050 119.070 0.101 0.000 2.950 77 H HA 0.145 4.914 4.556 0.355 0.000 0.307 77 H C 0.239 175.616 175.328 0.082 0.000 1.403 77 H CA -1.052 55.043 56.048 0.078 0.000 1.145 77 H CB -0.409 29.374 29.762 0.034 0.000 1.844 77 H HN 0.048 nan 8.280 nan 0.000 0.515 78 F N 0.123 119.923 119.950 -0.251 0.000 2.502 78 F HA 0.246 4.986 4.527 0.355 0.000 0.298 78 F C 0.625 176.276 175.800 -0.249 0.000 1.111 78 F CA 0.026 57.895 58.000 -0.219 0.000 1.445 78 F CB -1.048 37.865 39.000 -0.145 0.000 1.081 78 F HN 0.482 nan 8.300 nan 0.000 0.558 79 H N 0.210 118.520 119.070 -1.267 0.000 2.929 79 H HA -0.007 4.762 4.556 0.355 0.000 0.358 79 H C 1.422 176.508 175.328 -0.402 0.000 1.111 79 H CA 0.129 55.647 56.048 -0.884 0.000 1.409 79 H CB 0.859 30.181 29.762 -0.733 0.000 1.373 79 H HN 0.134 nan 8.280 nan 0.000 0.610 80 S N 0.718 116.403 115.700 -0.024 0.000 2.469 80 S HA -0.143 4.541 4.470 0.356 0.000 0.238 80 S C 1.344 175.981 174.600 0.061 0.000 0.998 80 S CA 1.210 59.449 58.200 0.064 0.000 0.957 80 S CB -0.223 63.063 63.200 0.142 0.000 0.764 80 S HN 0.691 nan 8.310 nan 0.000 0.514 81 D N -0.021 120.389 120.400 0.016 0.000 2.348 81 D HA 0.043 4.897 4.640 0.356 0.000 0.216 81 D C 1.220 177.408 176.300 -0.187 0.000 0.970 81 D CA 0.495 54.303 54.000 -0.320 0.000 0.889 81 D CB -0.302 40.335 40.800 -0.272 0.000 0.912 81 D HN 0.289 nan 8.370 nan 0.000 0.524 82 S N -1.451 114.242 115.700 -0.012 0.000 2.526 82 S HA 0.109 4.792 4.470 0.356 0.000 0.220 82 S C 1.276 175.907 174.600 0.051 0.000 1.017 82 S CA -0.103 58.135 58.200 0.065 0.000 0.930 82 S CB 0.900 64.237 63.200 0.228 0.000 0.856 82 S HN 0.245 nan 8.310 nan 0.000 0.497 83 T N 0.629 115.201 114.554 0.029 0.000 2.986 83 T HA 0.191 4.754 4.350 0.356 0.000 0.264 83 T C 1.861 176.605 174.700 0.074 0.000 0.964 83 T CA 0.495 62.629 62.100 0.057 0.000 0.895 83 T CB 0.326 69.222 68.868 0.047 0.000 1.163 83 T HN 0.398 nan 8.240 nan 0.000 0.517 84 G N 1.176 110.022 108.800 0.077 0.000 2.485 84 G HA2 -0.099 4.074 3.960 0.356 0.000 0.221 84 G HA3 -0.099 4.074 3.960 0.356 0.000 0.221 84 G C 1.365 176.331 174.900 0.110 0.000 1.115 84 G CA 1.034 46.198 45.100 0.107 0.000 0.751 84 G HN 0.551 nan 8.290 nan 0.000 0.567 85 G N -0.239 108.623 108.800 0.103 0.000 3.126 85 G HA2 0.262 4.436 3.960 0.356 0.000 0.224 85 G HA3 0.262 4.436 3.960 0.356 0.000 0.224 85 G C 1.430 176.438 174.900 0.181 0.000 1.142 85 G CA -0.157 45.025 45.100 0.136 0.000 0.759 85 G HN 0.399 nan 8.290 nan 0.000 0.550 86 I N 0.582 121.232 120.570 0.133 0.000 2.226 86 I HA -0.176 4.208 4.170 0.356 0.000 0.245 86 I C 2.609 178.793 176.117 0.112 0.000 1.100 86 I CA 1.578 62.947 61.300 0.115 0.000 1.374 86 I CB 0.068 38.117 38.000 0.082 0.000 1.057 86 I HN 0.334 nan 8.210 nan 0.000 0.413 87 E N 0.434 120.705 120.200 0.117 0.000 2.058 87 E HA -0.317 4.247 4.350 0.356 0.000 0.194 87 E C 2.184 178.856 176.600 0.120 0.000 0.997 87 E CA 1.780 58.237 56.400 0.095 0.000 0.801 87 E CB -0.366 29.391 29.700 0.096 0.000 0.746 87 E HN 0.506 nan 8.360 nan 0.000 0.450 88 W N 1.218 122.531 121.300 0.022 0.000 2.338 88 W HA -0.174 4.696 4.660 0.350 0.000 0.304 88 W C 1.874 178.402 176.519 0.015 0.000 1.212 88 W CA 1.682 59.039 57.345 0.020 0.000 1.264 88 W CB -0.229 29.246 29.460 0.025 0.000 1.142 88 W HN 0.088 nan 8.180 nan 0.000 0.512 89 L N 0.523 121.886 121.223 0.233 0.000 2.012 89 L HA -0.285 4.268 4.340 0.356 0.000 0.210 89 L C 2.172 178.961 176.870 -0.134 0.000 1.073 89 L CA 2.164 57.026 54.840 0.036 0.000 0.748 89 L CB -1.298 40.855 42.059 0.157 0.000 0.891 89 L HN 0.103 nan 8.230 nan 0.000 0.431 90 N N -0.369 118.288 118.700 -0.071 0.000 2.137 90 N HA -0.223 4.730 4.740 0.356 0.000 0.190 90 N C 1.897 177.317 175.510 -0.150 0.000 1.017 90 N CA 1.451 54.446 53.050 -0.091 0.000 0.859 90 N CB -0.148 38.307 38.487 -0.052 0.000 1.002 90 N HN 0.342 nan 8.380 nan 0.000 0.428 91 S N 0.441 116.015 115.700 -0.210 0.000 2.507 91 S HA 0.017 4.700 4.470 0.356 0.000 0.235 91 S C 1.465 175.866 174.600 -0.332 0.000 0.988 91 S CA 0.556 58.605 58.200 -0.251 0.000 0.944 91 S CB 0.158 63.197 63.200 -0.268 0.000 0.762 91 S HN 0.206 nan 8.310 nan 0.000 0.526 92 R N 0.126 120.375 120.500 -0.419 0.000 2.437 92 R HA 0.326 4.880 4.340 0.356 0.000 0.257 92 R C 0.224 176.392 176.300 -0.220 0.000 0.927 92 R CA 0.550 56.414 56.100 -0.393 0.000 1.078 92 R CB -0.016 29.885 30.300 -0.664 0.000 1.161 92 R HN 0.435 nan 8.270 nan 0.000 0.529 93 S N 0.662 116.259 115.700 -0.171 0.000 3.482 93 S HA -0.140 4.543 4.470 0.356 0.000 0.294 93 S C 0.252 174.806 174.600 -0.076 0.000 1.244 93 S CA 0.440 58.578 58.200 -0.104 0.000 0.911 93 S CB -1.533 61.617 63.200 -0.084 0.000 1.070 93 S HN 0.326 nan 8.310 nan 0.000 0.614 94 I N 2.525 123.048 120.570 -0.079 0.000 2.371 94 I HA 0.242 4.626 4.170 0.356 0.000 0.290 94 I C -2.062 174.044 176.117 -0.018 0.000 1.028 94 I CA -2.245 59.038 61.300 -0.027 0.000 1.345 94 I CB 0.718 38.720 38.000 0.003 0.000 1.407 94 I HN -0.111 nan 8.210 nan 0.000 0.501 95 P HA 0.052 nan 4.420 nan 0.000 0.267 95 P C -0.552 176.707 177.300 -0.069 0.000 1.209 95 P CA -0.114 62.941 63.100 -0.075 0.000 0.763 95 P CB 0.294 31.980 31.700 -0.023 0.000 0.816 96 T N 1.114 115.564 114.554 -0.174 0.000 2.824 96 T HA 0.628 5.192 4.350 0.356 0.000 0.280 96 T C -0.803 173.768 174.700 -0.216 0.000 0.995 96 T CA -0.591 61.471 62.100 -0.063 0.000 1.009 96 T CB 0.582 69.449 68.868 -0.002 0.000 0.955 96 T HN 0.146 nan 8.240 nan 0.000 0.452 97 Y N 0.539 120.904 120.300 0.109 0.000 2.536 97 Y HA 0.788 5.552 4.550 0.357 0.000 0.347 97 Y C 0.245 176.218 175.900 0.122 0.000 1.000 97 Y CA -0.975 57.200 58.100 0.125 0.000 1.051 97 Y CB 2.382 40.958 38.460 0.194 0.000 1.259 97 Y HN 1.201 nan 8.280 nan 0.000 0.468 98 A N 0.498 123.461 122.820 0.239 0.000 2.601 98 A HA 0.641 5.175 4.320 0.356 0.000 0.291 98 A C -0.734 176.684 177.584 -0.277 0.000 1.075 98 A CA -0.610 51.478 52.037 0.086 0.000 0.671 98 A CB 0.635 19.650 19.000 0.024 0.000 1.277 98 A HN 0.866 nan 8.150 nan 0.000 0.417 99 S N -0.077 115.243 115.700 -0.634 0.000 2.584 99 S HA 0.214 4.897 4.470 0.356 0.000 0.270 99 S C 0.660 174.885 174.600 -0.625 0.000 1.346 99 S CA 0.661 58.126 58.200 -1.225 0.000 1.018 99 S CB 0.525 63.136 63.200 -0.981 0.000 0.899 99 S HN 0.692 nan 8.310 nan 0.000 0.542 100 E N -0.027 119.840 120.200 -0.556 0.000 2.085 100 E HA -0.161 4.403 4.350 0.356 0.000 0.194 100 E C 1.806 178.241 176.600 -0.275 0.000 0.994 100 E CA 1.198 57.407 56.400 -0.318 0.000 0.801 100 E CB -0.301 29.253 29.700 -0.245 0.000 0.743 100 E HN 0.640 nan 8.360 nan 0.000 0.453 101 L N 0.995 122.027 121.223 -0.318 0.000 2.083 101 L HA -0.139 4.414 4.340 0.356 0.000 0.209 101 L C 2.205 178.928 176.870 -0.245 0.000 1.083 101 L CA 1.865 56.542 54.840 -0.272 0.000 0.752 101 L CB -0.714 41.161 42.059 -0.306 0.000 0.899 101 L HN -0.004 nan 8.230 nan 0.000 0.433 102 T N 0.011 114.425 114.554 -0.233 0.000 2.720 102 T HA -0.160 4.404 4.350 0.356 0.000 0.268 102 T C 1.731 176.363 174.700 -0.113 0.000 1.037 102 T CA 1.629 63.652 62.100 -0.129 0.000 1.144 102 T CB -0.323 68.505 68.868 -0.066 0.000 0.864 102 T HN 0.339 nan 8.240 nan 0.000 0.444 103 N N 0.951 119.569 118.700 -0.136 0.000 2.309 103 N HA -0.080 4.873 4.740 0.356 0.000 0.182 103 N C 1.856 177.300 175.510 -0.110 0.000 1.018 103 N CA 0.958 53.948 53.050 -0.100 0.000 0.876 103 N CB -0.158 38.267 38.487 -0.104 0.000 0.972 103 N HN 0.727 nan 8.380 nan 0.000 0.434 104 E N 0.172 120.281 120.200 -0.151 0.000 2.170 104 E HA -0.029 4.534 4.350 0.356 0.000 0.191 104 E C 1.716 178.203 176.600 -0.189 0.000 0.981 104 E CA 0.377 56.687 56.400 -0.150 0.000 0.830 104 E CB -0.194 29.414 29.700 -0.153 0.000 0.775 104 E HN 0.249 nan 8.360 nan 0.000 0.470 105 L N 0.773 121.828 121.223 -0.279 0.000 2.141 105 L HA -0.103 4.450 4.340 0.356 0.000 0.209 105 L C 2.612 179.315 176.870 -0.279 0.000 1.094 105 L CA 0.658 55.222 54.840 -0.461 0.000 0.763 105 L CB -0.334 41.131 42.059 -0.990 0.000 0.908 105 L HN 0.228 nan 8.230 nan 0.000 0.437 106 L N -0.026 121.129 121.223 -0.114 0.000 2.017 106 L HA -0.249 4.304 4.340 0.356 0.000 0.208 106 L C 2.732 179.601 176.870 -0.002 0.000 1.073 106 L CA 1.446 56.301 54.840 0.025 0.000 0.745 106 L CB -0.362 41.725 42.059 0.047 0.000 0.894 106 L HN 0.229 nan 8.230 nan 0.000 0.432 107 K N 0.311 120.686 120.400 -0.040 0.000 2.063 107 K HA -0.247 4.287 4.320 0.356 0.000 0.208 107 K C 2.258 178.838 176.600 -0.033 0.000 1.048 107 K CA 1.420 57.687 56.287 -0.033 0.000 0.928 107 K CB -0.038 32.434 32.500 -0.047 0.000 0.713 107 K HN 0.034 nan 8.250 nan 0.000 0.442 108 K N 0.370 120.731 120.400 -0.065 0.000 2.152 108 K HA -0.166 4.368 4.320 0.356 0.000 0.206 108 K C 0.418 177.003 176.600 -0.025 0.000 1.048 108 K CA 1.803 58.052 56.287 -0.063 0.000 0.933 108 K CB 0.026 32.458 32.500 -0.113 0.000 0.721 108 K HN 0.167 nan 8.250 nan 0.000 0.447 109 D N -0.616 119.786 120.400 0.004 0.000 2.328 109 D HA 0.103 4.957 4.640 0.356 0.000 0.221 109 D C 0.303 176.634 176.300 0.051 0.000 1.072 109 D CA 0.623 54.657 54.000 0.057 0.000 0.850 109 D CB 0.485 41.369 40.800 0.141 0.000 0.922 109 D HN 0.425 nan 8.370 nan 0.000 0.516 110 G N 1.432 110.249 108.800 0.028 0.000 2.272 110 G HA2 -0.261 3.912 3.960 0.356 0.000 0.280 110 G HA3 -0.261 3.912 3.960 0.356 0.000 0.280 110 G C 0.135 175.057 174.900 0.036 0.000 1.067 110 G CA 0.008 45.122 45.100 0.024 0.000 0.902 110 G HN 0.090 nan 8.290 nan 0.000 0.500 111 K N -0.530 119.896 120.400 0.043 0.000 2.221 111 K HA 0.633 5.167 4.320 0.356 0.000 0.243 111 K C 0.618 177.242 176.600 0.039 0.000 0.968 111 K CA -0.986 55.333 56.287 0.054 0.000 0.846 111 K CB 2.119 34.670 32.500 0.085 0.000 1.141 111 K HN 0.090 nan 8.250 nan 0.000 0.434 112 V N 2.743 122.682 119.914 0.042 0.000 2.599 112 V HA -0.045 4.289 4.120 0.356 0.000 0.300 112 V C 0.697 176.807 176.094 0.027 0.000 1.034 112 V CA 0.145 62.462 62.300 0.030 0.000 1.115 112 V CB 0.174 32.018 31.823 0.035 0.000 0.934 112 V HN 0.552 nan 8.190 nan 0.000 0.485 113 Q N 2.499 122.303 119.800 0.008 0.000 2.260 113 Q HA 0.624 5.178 4.340 0.356 0.000 0.242 113 Q C 0.170 176.164 176.000 -0.010 0.000 0.932 113 Q CA -0.559 55.241 55.803 -0.005 0.000 0.891 113 Q CB 1.399 30.122 28.738 -0.025 0.000 1.222 113 Q HN 0.906 nan 8.270 nan 0.000 0.453 114 A N 0.802 123.614 122.820 -0.014 0.000 2.462 114 A HA 0.104 4.637 4.320 0.356 0.000 0.243 114 A C 1.124 178.666 177.584 -0.070 0.000 1.076 114 A CA 0.003 52.022 52.037 -0.029 0.000 0.773 114 A CB 0.151 19.147 19.000 -0.006 0.000 1.010 114 A HN 0.895 nan 8.150 nan 0.000 0.493 115 T N 0.102 114.593 114.554 -0.105 0.000 2.962 115 T HA -0.017 4.546 4.350 0.356 0.000 0.270 115 T C 0.558 175.165 174.700 -0.154 0.000 1.088 115 T CA 1.066 63.094 62.100 -0.120 0.000 1.127 115 T CB -0.399 68.393 68.868 -0.128 0.000 0.883 115 T HN 0.601 nan 8.240 nan 0.000 0.493 116 N N 1.040 119.605 118.700 -0.225 0.000 2.284 116 N HA 0.513 5.466 4.740 0.356 0.000 0.300 116 N C -1.418 174.051 175.510 -0.069 0.000 1.047 116 N CA -0.321 52.598 53.050 -0.219 0.000 0.821 116 N CB 2.312 40.431 38.487 -0.614 0.000 1.337 116 N HN 0.245 nan 8.380 nan 0.000 0.482 117 S N 1.298 116.986 115.700 -0.021 0.000 2.627 117 S HA 0.826 5.509 4.470 0.356 0.000 0.283 117 S C -1.581 173.008 174.600 -0.018 0.000 1.127 117 S CA -0.710 57.460 58.200 -0.049 0.000 0.863 117 S CB 0.884 64.011 63.200 -0.121 0.000 1.121 117 S HN 0.433 nan 8.310 nan 0.000 0.479 118 F N -0.142 119.688 119.950 -0.199 0.000 2.599 118 F HA 0.818 5.560 4.527 0.358 0.000 0.311 118 F C -0.285 175.435 175.800 -0.133 0.000 1.076 118 F CA -0.925 56.935 58.000 -0.234 0.000 0.937 118 F CB 1.165 39.878 39.000 -0.478 0.000 1.282 118 F HN 0.396 nan 8.300 nan 0.000 0.460 119 S N 0.894 116.662 115.700 0.113 0.000 2.610 119 S HA 0.768 5.451 4.470 0.356 0.000 0.273 119 S C 0.163 174.887 174.600 0.207 0.000 1.274 119 S CA 0.348 58.595 58.200 0.079 0.000 1.023 119 S CB 1.037 64.281 63.200 0.075 0.000 0.962 119 S HN 1.631 nan 8.310 nan 0.000 0.523 120 G N 0.473 109.348 108.800 0.124 0.000 2.661 120 G HA2 -0.141 4.032 3.960 0.356 0.000 0.685 120 G HA3 -0.141 4.032 3.960 0.356 0.000 0.685 120 G C 0.150 175.172 174.900 0.202 0.000 1.298 120 G CA -0.410 44.793 45.100 0.172 0.000 0.855 120 G HN 0.641 nan 8.290 nan 0.000 0.560 121 V N 1.374 121.408 119.914 0.200 0.000 3.235 121 V HA 0.205 4.538 4.120 0.356 0.000 0.259 121 V C 1.073 177.315 176.094 0.247 0.000 1.133 121 V CA 1.888 64.308 62.300 0.200 0.000 1.128 121 V CB -0.605 31.330 31.823 0.186 0.000 0.757 121 V HN 1.125 nan 8.190 nan 0.000 0.469 122 N N -1.097 117.754 118.700 0.252 0.000 2.853 122 N HA 0.273 5.227 4.740 0.356 0.000 0.258 122 N C -1.646 173.879 175.510 0.025 0.000 1.444 122 N CA -0.565 52.583 53.050 0.164 0.000 0.837 122 N CB 2.361 40.945 38.487 0.160 0.000 1.489 122 N HN -0.045 nan 8.380 nan 0.000 0.529 123 Y N -0.398 119.655 120.300 -0.411 0.000 2.333 123 Y HA 0.408 5.172 4.550 0.357 0.000 0.319 123 Y C -2.059 173.556 175.900 -0.474 0.000 1.200 123 Y CA -1.023 56.753 58.100 -0.539 0.000 1.084 123 Y CB 0.946 38.625 38.460 -1.302 0.000 1.268 123 Y HN 0.627 nan 8.280 nan 0.000 0.422 124 W N 8.557 129.388 121.300 -0.782 0.000 2.422 124 W HA 0.291 5.159 4.660 0.347 0.000 0.349 124 W C 0.933 176.870 176.519 -0.970 0.000 1.062 124 W CA -0.462 56.498 57.345 -0.642 0.000 1.497 124 W CB 0.986 30.218 29.460 -0.379 0.000 1.407 124 W HN 0.669 nan 8.180 nan 0.000 0.393 125 L N 4.207 125.047 121.223 -0.639 0.000 2.093 125 L HA 0.040 4.594 4.340 0.356 0.000 0.208 125 L C 0.402 177.024 176.870 -0.413 0.000 1.085 125 L CA 1.725 56.218 54.840 -0.578 0.000 0.755 125 L CB -0.018 41.793 42.059 -0.414 0.000 0.904 125 L HN 0.055 nan 8.230 nan 0.000 0.435 126 V N 0.467 120.208 119.914 -0.289 0.000 2.569 126 V HA 0.278 4.611 4.120 0.356 0.000 0.301 126 V C -0.204 175.862 176.094 -0.046 0.000 1.044 126 V CA -1.144 61.027 62.300 -0.215 0.000 0.874 126 V CB 1.617 33.229 31.823 -0.352 0.000 1.002 126 V HN 0.088 nan 8.190 nan 0.000 0.424 127 K N 4.023 124.357 120.400 -0.111 0.000 2.448 127 K HA 0.226 4.759 4.320 0.356 0.000 0.278 127 K C 0.875 177.299 176.600 -0.292 0.000 1.009 127 K CA 0.258 56.389 56.287 -0.260 0.000 0.995 127 K CB 0.012 32.329 32.500 -0.305 0.000 0.917 127 K HN 0.712 nan 8.250 nan 0.000 0.481 128 N N 1.569 119.915 118.700 -0.590 0.000 2.863 128 N HA -0.233 4.721 4.740 0.356 0.000 0.245 128 N C -0.005 175.475 175.510 -0.051 0.000 1.001 128 N CA 1.553 54.375 53.050 -0.380 0.000 0.901 128 N CB -0.580 37.736 38.487 -0.285 0.000 1.124 128 N HN 0.613 nan 8.380 nan 0.000 0.582 129 K N -0.474 119.975 120.400 0.081 0.000 2.556 129 K HA 0.375 4.909 4.320 0.356 0.000 0.201 129 K C 0.052 176.659 176.600 0.012 0.000 1.423 129 K CA 0.411 56.709 56.287 0.019 0.000 1.010 129 K CB 1.334 33.799 32.500 -0.058 0.000 1.409 129 K HN 0.024 nan 8.250 nan 0.000 0.538 130 I N 1.770 122.371 120.570 0.052 0.000 2.497 130 I HA 0.205 4.589 4.170 0.356 0.000 0.284 130 I C -1.253 174.766 176.117 -0.163 0.000 1.060 130 I CA -0.544 60.696 61.300 -0.099 0.000 1.071 130 I CB 2.172 40.031 38.000 -0.234 0.000 1.216 130 I HN 0.004 nan 8.210 nan 0.000 0.442 131 E N 6.112 126.102 120.200 -0.350 0.000 2.158 131 E HA 0.559 5.122 4.350 0.356 0.000 0.271 131 E C -1.383 175.023 176.600 -0.323 0.000 0.911 131 E CA -0.686 55.282 56.400 -0.719 0.000 0.767 131 E CB 2.138 31.160 29.700 -1.131 0.000 1.120 131 E HN 0.350 nan 8.360 nan 0.000 0.405 132 V N 5.253 124.986 119.914 -0.302 0.000 2.439 132 V HA 0.432 4.765 4.120 0.356 0.000 0.282 132 V C -0.441 175.685 176.094 0.053 0.000 1.039 132 V CA -0.502 61.754 62.300 -0.072 0.000 0.913 132 V CB 0.652 32.436 31.823 -0.065 0.000 0.983 132 V HN 0.558 nan 8.190 nan 0.000 0.460 133 F N 5.001 124.954 119.950 0.005 0.000 2.578 133 F HA 0.590 5.330 4.527 0.354 0.000 0.311 133 F C -1.404 174.480 175.800 0.140 0.000 1.094 133 F CA -1.272 56.763 58.000 0.057 0.000 0.923 133 F CB 1.785 40.814 39.000 0.049 0.000 1.230 133 F HN 0.497 nan 8.300 nan 0.000 0.450 134 Y N 8.406 128.096 120.300 -1.017 0.000 2.369 134 Y HA 0.501 5.264 4.550 0.355 0.000 0.337 134 Y C -2.118 173.037 175.900 -1.243 0.000 0.961 134 Y CA -3.031 54.568 58.100 -0.835 0.000 1.186 134 Y CB 1.388 39.608 38.460 -0.400 0.000 1.139 134 Y HN 0.416 nan 8.280 nan 0.000 0.494 135 P HA 0.257 nan 4.420 nan 0.000 0.255 135 P C 0.114 176.942 177.300 -0.787 0.000 1.248 135 P CA 1.113 63.742 63.100 -0.785 0.000 0.807 135 P CB 0.513 31.883 31.700 -0.550 0.000 1.150 136 G N 0.120 108.058 108.800 -1.436 0.000 2.479 136 G HA2 -0.042 4.131 3.960 0.356 0.000 0.686 136 G HA3 -0.042 4.131 3.960 0.356 0.000 0.686 136 G C -3.437 171.155 174.900 -0.513 0.000 1.295 136 G CA -1.043 43.450 45.100 -1.012 0.000 0.922 136 G HN -0.146 nan 8.290 nan 0.000 0.582 137 P HA 0.520 nan 4.420 nan 0.000 0.271 137 P C 0.776 178.020 177.300 -0.093 0.000 1.218 137 P CA 1.020 64.111 63.100 -0.016 0.000 0.780 137 P CB 1.456 33.170 31.700 0.023 0.000 0.901 138 G N 0.423 109.050 108.800 -0.289 0.000 3.554 138 G HA2 -0.032 4.141 3.960 0.356 0.000 0.168 138 G HA3 -0.032 4.141 3.960 0.356 0.000 0.168 138 G C 0.832 175.002 174.900 -1.217 0.000 1.271 138 G CA 0.178 44.657 45.100 -1.034 0.000 1.339 138 G HN 0.498 nan 8.290 nan 0.000 0.731 139 H N 1.311 119.416 119.070 -1.609 0.000 2.394 139 H HA 0.047 4.817 4.556 0.356 0.000 0.297 139 H C 1.105 176.266 175.328 -0.280 0.000 1.113 139 H CA 2.650 58.211 56.048 -0.812 0.000 1.277 139 H CB -0.137 29.337 29.762 -0.480 0.000 1.370 139 H HN 0.601 nan 8.280 nan 0.000 0.506 140 T N -5.574 108.793 114.554 -0.312 0.000 2.816 140 T HA 0.286 4.850 4.350 0.356 0.000 0.299 140 T C -2.284 172.397 174.700 -0.031 0.000 1.230 140 T CA -1.445 60.564 62.100 -0.152 0.000 1.007 140 T CB 1.973 70.806 68.868 -0.060 0.000 1.289 140 T HN -0.219 nan 8.240 nan 0.000 0.508 141 P HA 0.003 nan 4.420 nan 0.000 0.220 141 P C 0.859 178.207 177.300 0.080 0.000 1.148 141 P CA 1.017 64.138 63.100 0.035 0.000 0.803 141 P CB 0.012 31.701 31.700 -0.019 0.000 0.782 142 D N -1.548 118.883 120.400 0.052 0.000 2.369 142 D HA -0.039 4.814 4.640 0.356 0.000 0.211 142 D C -0.022 176.326 176.300 0.079 0.000 1.077 142 D CA -0.267 53.715 54.000 -0.031 0.000 0.842 142 D CB -1.261 39.510 40.800 -0.048 0.000 0.947 142 D HN 0.287 nan 8.370 nan 0.000 0.509 143 N N 1.134 119.939 118.700 0.176 0.000 2.412 143 N HA 0.129 5.083 4.740 0.356 0.000 0.258 143 N C 0.328 175.922 175.510 0.139 0.000 1.236 143 N CA -0.379 52.758 53.050 0.144 0.000 0.882 143 N CB 1.475 40.019 38.487 0.094 0.000 1.066 143 N HN 0.049 nan 8.380 nan 0.000 0.465 144 V N -0.602 119.377 119.914 0.109 0.000 3.046 144 V HA 0.756 5.090 4.120 0.356 0.000 0.316 144 V C 0.238 176.365 176.094 0.055 0.000 1.104 144 V CA -0.991 61.368 62.300 0.098 0.000 1.006 144 V CB 1.353 33.284 31.823 0.180 0.000 1.058 144 V HN 0.606 nan 8.190 nan 0.000 0.440 145 V N 0.363 120.299 119.914 0.036 0.000 3.096 145 V HA 0.941 5.274 4.120 0.356 0.000 0.319 145 V C -0.457 175.706 176.094 0.114 0.000 1.103 145 V CA -0.755 61.568 62.300 0.039 0.000 1.016 145 V CB 1.794 33.569 31.823 -0.081 0.000 1.090 145 V HN 0.945 nan 8.190 nan 0.000 0.449 146 V N 2.180 122.180 119.914 0.143 0.000 2.531 146 V HA 0.421 4.755 4.120 0.356 0.000 0.301 146 V C -0.890 175.267 176.094 0.105 0.000 1.034 146 V CA -0.343 62.025 62.300 0.114 0.000 0.865 146 V CB 1.724 33.615 31.823 0.113 0.000 0.995 146 V HN 1.058 nan 8.190 nan 0.000 0.424 147 W N 6.804 127.989 121.300 -0.191 0.000 2.529 147 W HA 0.662 5.546 4.660 0.373 0.000 0.321 147 W C -1.705 174.744 176.519 -0.116 0.000 1.047 147 W CA -0.989 56.228 57.345 -0.213 0.000 1.216 147 W CB 1.772 31.091 29.460 -0.235 0.000 1.357 147 W HN 0.471 nan 8.180 nan 0.000 0.489 148 L N 9.255 130.123 121.223 -0.591 0.000 2.321 148 L HA 0.264 4.817 4.340 0.356 0.000 0.272 148 L C -1.337 174.932 176.870 -1.001 0.000 1.050 148 L CA -1.876 52.599 54.840 -0.609 0.000 0.893 148 L CB 1.039 42.890 42.059 -0.347 0.000 1.272 148 L HN 0.226 nan 8.230 nan 0.000 0.435 149 P HA -0.191 nan 4.420 nan 0.000 0.215 149 P C 0.989 178.092 177.300 -0.329 0.000 1.153 149 P CA 1.416 64.147 63.100 -0.615 0.000 0.853 149 P CB 0.420 32.091 31.700 -0.049 0.000 0.788 150 E N -0.682 119.383 120.200 -0.225 0.000 2.204 150 E HA -0.126 4.437 4.350 0.356 0.000 0.194 150 E C 1.819 178.327 176.600 -0.152 0.000 0.989 150 E CA 0.693 57.010 56.400 -0.138 0.000 0.824 150 E CB -0.136 29.508 29.700 -0.094 0.000 0.756 150 E HN 0.179 nan 8.360 nan 0.000 0.477 151 R N 0.340 120.702 120.500 -0.230 0.000 2.308 151 R HA 0.150 4.703 4.340 0.356 0.000 0.202 151 R C 0.248 176.418 176.300 -0.217 0.000 0.898 151 R CA 0.003 55.989 56.100 -0.189 0.000 1.046 151 R CB 0.059 30.254 30.300 -0.175 0.000 1.026 151 R HN 0.027 nan 8.270 nan 0.000 0.512 152 K N 1.052 121.220 120.400 -0.387 0.000 3.077 152 K HA -0.165 4.368 4.320 0.356 0.000 0.264 152 K C -0.587 175.899 176.600 -0.190 0.000 1.008 152 K CA 0.628 56.711 56.287 -0.341 0.000 0.740 152 K CB -1.584 30.936 32.500 0.034 0.000 1.273 152 K HN 0.234 nan 8.250 nan 0.000 0.477 153 I N 1.281 121.639 120.570 -0.353 0.000 2.378 153 I HA 0.249 4.633 4.170 0.356 0.000 0.291 153 I C -0.257 175.868 176.117 0.013 0.000 0.992 153 I CA -1.134 60.106 61.300 -0.100 0.000 1.154 153 I CB 1.327 39.262 38.000 -0.110 0.000 1.315 153 I HN 0.007 nan 8.210 nan 0.000 0.448 154 L N 7.715 129.037 121.223 0.164 0.000 2.298 154 L HA 0.448 5.002 4.340 0.356 0.000 0.284 154 L C -0.988 175.927 176.870 0.075 0.000 1.013 154 L CA -0.229 54.699 54.840 0.147 0.000 0.824 154 L CB 1.010 43.081 42.059 0.020 0.000 1.221 154 L HN 0.386 nan 8.230 nan 0.000 0.418 155 F N 4.561 124.478 119.950 -0.055 0.000 2.413 155 F HA 0.519 5.263 4.527 0.362 0.000 0.359 155 F C 1.102 176.860 175.800 -0.070 0.000 1.122 155 F CA -0.119 57.841 58.000 -0.067 0.000 1.160 155 F CB 1.262 40.222 39.000 -0.066 0.000 1.146 155 F HN 0.596 nan 8.300 nan 0.000 0.514 156 G N 3.821 112.272 108.800 -0.580 0.000 2.986 156 G HA2 0.358 4.531 3.960 0.356 0.000 0.213 156 G HA3 0.358 4.531 3.960 0.356 0.000 0.213 156 G C 0.937 175.486 174.900 -0.585 0.000 1.156 156 G CA 0.303 45.148 45.100 -0.424 0.000 0.763 156 G HN 1.274 nan 8.290 nan 0.000 0.547 157 G N -0.209 107.813 108.800 -1.296 0.000 2.581 157 G HA2 -0.376 3.798 3.960 0.356 0.000 0.291 157 G HA3 -0.376 3.798 3.960 0.356 0.000 0.291 157 G C 1.090 175.685 174.900 -0.509 0.000 1.277 157 G CA 0.470 45.022 45.100 -0.912 0.000 0.959 157 G HN 0.647 nan 8.290 nan 0.000 0.554 158 C N -0.215 118.804 119.300 -0.469 0.000 2.576 158 C HA 0.314 4.987 4.460 0.356 0.000 0.267 158 C C 2.200 176.981 174.990 -0.348 0.000 1.364 158 C CA 0.963 59.671 59.018 -0.516 0.000 1.723 158 C CB -1.855 25.328 27.740 -0.928 0.000 1.778 158 C HN 0.496 nan 8.230 nan 0.000 0.572 159 F N 1.260 121.034 119.950 -0.294 0.000 2.293 159 F HA 0.237 4.978 4.527 0.356 0.000 0.297 159 F C 1.059 176.930 175.800 0.118 0.000 1.089 159 F CA 0.963 58.919 58.000 -0.073 0.000 1.377 159 F CB 0.089 39.018 39.000 -0.118 0.000 1.051 159 F HN -0.023 nan 8.300 nan 0.000 0.511 160 I N 3.144 123.786 120.570 0.120 0.000 2.337 160 I HA 0.168 4.551 4.170 0.356 0.000 0.291 160 I C -0.513 175.555 176.117 -0.081 0.000 1.046 160 I CA -0.067 61.256 61.300 0.039 0.000 1.324 160 I CB 0.609 38.604 38.000 -0.009 0.000 1.409 160 I HN 0.033 nan 8.210 nan 0.000 0.494 161 K N 8.681 129.005 120.400 -0.127 0.000 2.895 161 K HA 0.293 4.827 4.320 0.356 0.000 0.191 161 K C -2.164 174.264 176.600 -0.287 0.000 1.117 161 K CA -1.160 54.979 56.287 -0.247 0.000 0.988 161 K CB 1.979 34.343 32.500 -0.226 0.000 1.181 161 K HN 0.227 nan 8.250 nan 0.000 0.598 162 P HA -0.031 nan 4.420 nan 0.000 0.235 162 P C 0.533 177.800 177.300 -0.056 0.000 1.177 162 P CA 0.661 63.690 63.100 -0.118 0.000 0.785 162 P CB -0.045 31.646 31.700 -0.015 0.000 0.885 163 Y N -2.451 117.809 120.300 -0.067 0.000 2.557 163 Y HA 0.725 5.488 4.550 0.355 0.000 0.247 163 Y C 0.412 176.272 175.900 -0.066 0.000 1.164 163 Y CA -0.866 57.200 58.100 -0.057 0.000 1.218 163 Y CB 0.266 38.706 38.460 -0.033 0.000 1.210 163 Y HN -0.091 nan 8.280 nan 0.000 0.529 164 G N 0.393 109.057 108.800 -0.226 0.000 2.341 164 G HA2 0.174 4.347 3.960 0.356 0.000 0.300 164 G HA3 0.174 4.347 3.960 0.356 0.000 0.300 164 G C -0.527 174.212 174.900 -0.268 0.000 1.706 164 G CA -0.855 44.137 45.100 -0.180 0.000 0.916 164 G HN 0.181 nan 8.290 nan 0.000 0.716 165 L N 1.742 122.828 121.223 -0.227 0.000 2.552 165 L HA 0.250 4.804 4.340 0.356 0.000 0.227 165 L C 2.231 179.077 176.870 -0.040 0.000 1.146 165 L CA 1.028 55.735 54.840 -0.222 0.000 0.858 165 L CB -0.907 40.959 42.059 -0.321 0.000 0.969 165 L HN 1.383 nan 8.230 nan 0.000 0.451 166 G N 1.201 109.953 108.800 -0.080 0.000 2.583 166 G HA2 -0.416 3.757 3.960 0.356 0.000 0.292 166 G HA3 -0.416 3.757 3.960 0.356 0.000 0.292 166 G C 0.139 175.030 174.900 -0.014 0.000 1.203 166 G CA 0.326 45.348 45.100 -0.130 0.000 0.987 166 G HN 0.454 nan 8.290 nan 0.000 0.554 167 N N 1.409 120.042 118.700 -0.112 0.000 2.416 167 N HA 0.332 5.285 4.740 0.356 0.000 0.265 167 N C 1.110 176.767 175.510 0.245 0.000 1.195 167 N CA 0.209 53.322 53.050 0.106 0.000 0.943 167 N CB 0.158 38.592 38.487 -0.088 0.000 1.115 167 N HN 0.510 nan 8.380 nan 0.000 0.481 168 L N 2.641 124.015 121.223 0.253 0.000 2.653 168 L HA 0.261 4.815 4.340 0.356 0.000 0.231 168 L C 1.971 178.945 176.870 0.174 0.000 1.153 168 L CA -0.138 54.834 54.840 0.220 0.000 0.933 168 L CB -0.030 42.145 42.059 0.193 0.000 1.175 168 L HN 0.693 nan 8.230 nan 0.000 0.473 169 G N -0.309 108.602 108.800 0.184 0.000 2.422 169 G HA2 -0.198 3.975 3.960 0.356 0.000 0.218 169 G HA3 -0.198 3.975 3.960 0.356 0.000 0.218 169 G C 0.970 175.952 174.900 0.137 0.000 1.146 169 G CA 0.689 45.882 45.100 0.155 0.000 0.769 169 G HN 0.309 nan 8.290 nan 0.000 0.547 170 D N 0.231 120.711 120.400 0.134 0.000 2.440 170 D HA 0.380 5.234 4.640 0.356 0.000 0.216 170 D C 1.084 177.402 176.300 0.030 0.000 1.150 170 D CA 0.002 54.078 54.000 0.126 0.000 0.832 170 D CB 0.848 41.798 40.800 0.250 0.000 0.992 170 D HN 0.302 nan 8.370 nan 0.000 0.502 171 A N 1.031 123.864 122.820 0.022 0.000 2.304 171 A HA 0.288 4.822 4.320 0.356 0.000 0.271 171 A C 0.419 178.024 177.584 0.035 0.000 1.091 171 A CA -0.355 51.673 52.037 -0.015 0.000 0.812 171 A CB 0.547 19.608 19.000 0.101 0.000 1.056 171 A HN -0.010 nan 8.150 nan 0.000 0.489 172 N N 1.264 119.972 118.700 0.014 0.000 2.817 172 N HA 0.159 5.112 4.740 0.356 0.000 0.234 172 N C 0.025 175.622 175.510 0.144 0.000 1.066 172 N CA -0.426 52.659 53.050 0.059 0.000 0.926 172 N CB 0.549 39.051 38.487 0.025 0.000 1.176 172 N HN 0.487 nan 8.380 nan 0.000 0.506 173 I N 2.535 123.210 120.570 0.176 0.000 3.001 173 I HA -0.045 4.338 4.170 0.356 0.000 0.268 173 I C 1.248 177.458 176.117 0.155 0.000 1.267 173 I CA 1.105 62.536 61.300 0.218 0.000 1.472 173 I CB 0.274 38.367 38.000 0.154 0.000 1.089 173 I HN 0.411 nan 8.210 nan 0.000 0.468 174 E N 0.236 120.504 120.200 0.113 0.000 2.122 174 E HA 0.060 4.623 4.350 0.356 0.000 0.190 174 E C 2.229 178.889 176.600 0.099 0.000 0.977 174 E CA 1.126 57.577 56.400 0.086 0.000 0.820 174 E CB -0.382 29.354 29.700 0.060 0.000 0.770 174 E HN 0.484 nan 8.360 nan 0.000 0.462 175 A N 0.292 123.179 122.820 0.111 0.000 2.021 175 A HA -0.092 4.441 4.320 0.356 0.000 0.216 175 A C 1.714 179.408 177.584 0.184 0.000 1.163 175 A CA 0.432 52.533 52.037 0.108 0.000 0.676 175 A CB -0.711 18.329 19.000 0.066 0.000 0.818 175 A HN 0.362 nan 8.150 nan 0.000 0.453 176 W N 1.623 122.929 121.300 0.010 0.000 2.318 176 W HA -0.114 4.759 4.660 0.355 0.000 0.313 176 W C -1.323 175.192 176.519 -0.005 0.000 1.221 176 W CA 2.205 59.539 57.345 -0.018 0.000 1.266 176 W CB -1.698 27.695 29.460 -0.111 0.000 1.150 176 W HN 0.266 nan 8.180 nan 0.000 0.496 177 P HA -0.160 nan 4.420 nan 0.000 0.218 177 P C 1.333 178.711 177.300 0.131 0.000 1.149 177 P CA 2.527 65.692 63.100 0.109 0.000 0.817 177 P CB -0.124 31.602 31.700 0.043 0.000 0.785 178 K N -0.750 119.730 120.400 0.132 0.000 2.031 178 K HA -0.019 4.514 4.320 0.356 0.000 0.205 178 K C 2.275 178.950 176.600 0.126 0.000 1.049 178 K CA 1.411 57.756 56.287 0.097 0.000 0.939 178 K CB -0.656 31.883 32.500 0.065 0.000 0.717 178 K HN -0.012 nan 8.250 nan 0.000 0.438 179 S N 0.936 116.747 115.700 0.184 0.000 2.383 179 S HA -0.172 4.512 4.470 0.356 0.000 0.229 179 S C 2.104 176.927 174.600 0.372 0.000 1.030 179 S CA 1.382 59.712 58.200 0.216 0.000 1.002 179 S CB -0.264 63.115 63.200 0.298 0.000 0.829 179 S HN 0.447 nan 8.310 nan 0.000 0.467 180 A N 1.056 124.183 122.820 0.511 0.000 2.016 180 A HA 0.038 4.572 4.320 0.356 0.000 0.217 180 A C 2.028 179.751 177.584 0.231 0.000 1.162 180 A CA 0.988 53.314 52.037 0.481 0.000 0.662 180 A CB -0.264 18.929 19.000 0.322 0.000 0.812 180 A HN 0.368 nan 8.150 nan 0.000 0.450 181 K N -0.765 119.727 120.400 0.154 0.000 2.001 181 K HA -0.120 4.414 4.320 0.356 0.000 0.208 181 K C 1.955 178.592 176.600 0.062 0.000 1.048 181 K CA 1.497 57.833 56.287 0.082 0.000 0.932 181 K CB -0.317 32.216 32.500 0.056 0.000 0.715 181 K HN 0.401 nan 8.250 nan 0.000 0.437 182 L N 1.379 122.641 121.223 0.065 0.000 2.017 182 L HA -0.163 4.391 4.340 0.356 0.000 0.208 182 L C 2.069 178.956 176.870 0.028 0.000 1.073 182 L CA 1.442 56.301 54.840 0.033 0.000 0.745 182 L CB -0.672 41.413 42.059 0.044 0.000 0.894 182 L HN 0.126 nan 8.230 nan 0.000 0.432 183 L N 0.005 121.279 121.223 0.085 0.000 2.079 183 L HA -0.251 4.303 4.340 0.356 0.000 0.210 183 L C 2.613 179.530 176.870 0.080 0.000 1.081 183 L CA 2.016 56.925 54.840 0.115 0.000 0.752 183 L CB -0.795 41.322 42.059 0.097 0.000 0.896 183 L HN 0.402 nan 8.230 nan 0.000 0.433 184 K N -1.263 119.181 120.400 0.072 0.000 2.097 184 K HA -0.146 4.388 4.320 0.356 0.000 0.206 184 K C 1.971 178.558 176.600 -0.023 0.000 1.049 184 K CA 1.573 57.886 56.287 0.043 0.000 0.933 184 K CB 0.006 32.536 32.500 0.050 0.000 0.717 184 K HN 0.447 nan 8.250 nan 0.000 0.442 185 S N 0.981 116.645 115.700 -0.060 0.000 2.335 185 S HA -0.128 4.555 4.470 0.356 0.000 0.217 185 S C 1.851 176.320 174.600 -0.219 0.000 1.032 185 S CA 1.221 59.355 58.200 -0.110 0.000 0.985 185 S CB -0.261 62.880 63.200 -0.098 0.000 0.896 185 S HN 0.345 nan 8.310 nan 0.000 0.445 186 K N 0.390 120.578 120.400 -0.354 0.000 2.063 186 K HA -0.119 4.415 4.320 0.356 0.000 0.208 186 K C 0.387 176.467 176.600 -0.867 0.000 1.048 186 K CA 1.321 57.193 56.287 -0.693 0.000 0.928 186 K CB -0.139 31.740 32.500 -1.034 0.000 0.713 186 K HN 0.409 nan 8.250 nan 0.000 0.442 187 Y N -0.274 119.805 120.300 -0.369 0.000 2.751 187 Y HA 0.284 5.048 4.550 0.357 0.000 0.289 187 Y C 1.487 177.255 175.900 -0.220 0.000 1.110 187 Y CA -0.257 57.571 58.100 -0.454 0.000 1.251 187 Y CB 0.471 38.623 38.460 -0.515 0.000 1.178 187 Y HN 0.138 nan 8.280 nan 0.000 0.540 188 G N 0.402 109.160 108.800 -0.070 0.000 2.462 188 G HA2 -0.211 3.962 3.960 0.356 0.000 0.220 188 G HA3 -0.211 3.962 3.960 0.356 0.000 0.220 188 G C 1.687 176.602 174.900 0.024 0.000 1.121 188 G CA 0.707 45.798 45.100 -0.015 0.000 0.758 188 G HN 0.102 nan 8.290 nan 0.000 0.559 189 K N 0.905 121.325 120.400 0.034 0.000 2.437 189 K HA 0.367 4.900 4.320 0.356 0.000 0.198 189 K C 0.946 177.664 176.600 0.195 0.000 1.024 189 K CA -0.045 56.300 56.287 0.097 0.000 1.148 189 K CB 0.207 32.764 32.500 0.094 0.000 0.860 189 K HN 0.276 nan 8.250 nan 0.000 0.515 190 A N 1.367 124.315 122.820 0.214 0.000 2.477 190 A HA 0.068 4.602 4.320 0.356 0.000 0.246 190 A C 0.974 178.663 177.584 0.175 0.000 1.078 190 A CA 0.096 52.319 52.037 0.310 0.000 0.770 190 A CB 0.403 19.577 19.000 0.291 0.000 1.011 190 A HN 0.189 nan 8.150 nan 0.000 0.494 191 K N 1.037 121.524 120.400 0.145 0.000 2.166 191 K HA 0.209 4.743 4.320 0.356 0.000 0.201 191 K C -0.307 176.325 176.600 0.053 0.000 1.052 191 K CA 0.792 57.124 56.287 0.075 0.000 0.969 191 K CB -0.028 32.498 32.500 0.044 0.000 0.761 191 K HN 0.663 nan 8.250 nan 0.000 0.459 192 L N 1.149 122.407 121.223 0.058 0.000 2.386 192 L HA 0.404 4.958 4.340 0.356 0.000 0.271 192 L C -1.043 175.856 176.870 0.048 0.000 0.993 192 L CA -1.046 53.813 54.840 0.032 0.000 0.819 192 L CB 2.419 44.479 42.059 0.001 0.000 1.294 192 L HN -0.280 nan 8.230 nan 0.000 0.414 193 V N 3.505 123.432 119.914 0.022 0.000 2.444 193 V HA 0.401 4.735 4.120 0.356 0.000 0.294 193 V C -0.264 175.807 176.094 -0.039 0.000 1.022 193 V CA -0.642 61.659 62.300 0.003 0.000 0.850 193 V CB 2.199 34.024 31.823 0.004 0.000 0.992 193 V HN 0.426 nan 8.190 nan 0.000 0.426 194 V N 8.020 127.900 119.914 -0.056 0.000 2.311 194 V HA 0.390 4.724 4.120 0.356 0.000 0.275 194 V C -2.278 173.676 176.094 -0.233 0.000 1.022 194 V CA -1.717 60.533 62.300 -0.084 0.000 0.830 194 V CB 1.508 33.373 31.823 0.069 0.000 1.012 194 V HN 0.718 nan 8.190 nan 0.000 0.452 195 P HA 0.365 nan 4.420 nan 0.000 0.278 195 P C 0.768 177.898 177.300 -0.283 0.000 1.266 195 P CA -0.325 62.609 63.100 -0.276 0.000 0.807 195 P CB 1.089 32.694 31.700 -0.158 0.000 1.094 196 S N -0.398 115.077 115.700 -0.374 0.000 2.357 196 S HA -0.111 4.572 4.470 0.356 0.000 0.221 196 S C 1.212 175.577 174.600 -0.391 0.000 1.031 196 S CA 1.201 59.136 58.200 -0.441 0.000 0.982 196 S CB -0.699 62.058 63.200 -0.738 0.000 0.853 196 S HN 0.556 nan 8.310 nan 0.000 0.458 197 H N 0.045 119.110 119.070 -0.008 0.000 2.755 197 H HA 0.367 5.138 4.556 0.358 0.000 0.273 197 H C 0.670 176.068 175.328 0.117 0.000 1.055 197 H CA 0.303 56.369 56.048 0.030 0.000 1.191 197 H CB 0.356 30.070 29.762 -0.081 0.000 1.536 197 H HN 0.395 nan 8.280 nan 0.000 0.529 198 S N -0.230 115.566 115.700 0.160 0.000 2.751 198 S HA 0.478 5.162 4.470 0.356 0.000 0.310 198 S C -0.072 174.551 174.600 0.038 0.000 1.128 198 S CA -0.876 57.439 58.200 0.191 0.000 0.931 198 S CB 3.034 66.385 63.200 0.252 0.000 1.177 198 S HN 0.008 nan 8.310 nan 0.000 0.530 199 E N 0.012 120.220 120.200 0.013 0.000 2.280 199 E HA 0.509 5.073 4.350 0.356 0.000 0.261 199 E C -0.744 175.781 176.600 -0.124 0.000 1.088 199 E CA -0.745 55.571 56.400 -0.140 0.000 0.915 199 E CB 1.006 30.671 29.700 -0.058 0.000 1.141 199 E HN 0.526 nan 8.360 nan 0.000 0.433 200 V N 1.699 121.518 119.914 -0.159 0.000 2.720 200 V HA 0.334 4.667 4.120 0.356 0.000 0.307 200 V C 0.844 176.907 176.094 -0.051 0.000 1.071 200 V CA 1.259 63.498 62.300 -0.101 0.000 1.199 200 V CB 0.272 32.041 31.823 -0.090 0.000 0.900 200 V HN 0.713 nan 8.190 nan 0.000 0.494 201 G N 3.173 111.953 108.800 -0.033 0.000 3.022 201 G HA2 0.697 4.871 3.960 0.356 0.000 0.284 201 G HA3 0.697 4.871 3.960 0.356 0.000 0.284 201 G C -1.181 173.718 174.900 -0.001 0.000 1.375 201 G CA -0.386 44.708 45.100 -0.011 0.000 0.902 201 G HN 0.723 nan 8.290 nan 0.000 0.538 202 D N -1.502 118.904 120.400 0.009 0.000 2.589 202 D HA 0.523 5.376 4.640 0.356 0.000 0.268 202 D C 1.594 177.912 176.300 0.029 0.000 1.182 202 D CA 0.141 54.153 54.000 0.021 0.000 1.087 202 D CB 0.470 41.282 40.800 0.020 0.000 1.186 202 D HN 0.545 nan 8.370 nan 0.000 0.620 203 A N -0.474 122.370 122.820 0.040 0.000 2.131 203 A HA -0.140 4.394 4.320 0.356 0.000 0.220 203 A C 1.963 179.565 177.584 0.031 0.000 1.158 203 A CA 1.679 53.742 52.037 0.044 0.000 0.665 203 A CB -1.204 17.825 19.000 0.049 0.000 0.795 203 A HN 0.431 nan 8.150 nan 0.000 0.460 204 S N 0.004 115.717 115.700 0.023 0.000 2.440 204 S HA -0.121 4.563 4.470 0.356 0.000 0.240 204 S C 1.524 176.133 174.600 0.014 0.000 1.014 204 S CA 1.330 59.540 58.200 0.016 0.000 0.980 204 S CB -0.429 62.779 63.200 0.013 0.000 0.775 204 S HN 0.619 nan 8.310 nan 0.000 0.499 205 L N 0.567 121.799 121.223 0.015 0.000 2.313 205 L HA 0.036 4.589 4.340 0.356 0.000 0.214 205 L C 1.947 178.828 176.870 0.018 0.000 1.119 205 L CA 0.571 55.417 54.840 0.009 0.000 0.809 205 L CB -0.592 41.468 42.059 0.001 0.000 0.933 205 L HN 0.311 nan 8.230 nan 0.000 0.449 206 L N -0.166 121.078 121.223 0.036 0.000 2.093 206 L HA -0.190 4.363 4.340 0.356 0.000 0.208 206 L C 2.736 179.630 176.870 0.041 0.000 1.085 206 L CA 1.250 56.127 54.840 0.061 0.000 0.755 206 L CB -0.477 41.624 42.059 0.069 0.000 0.904 206 L HN 0.244 nan 8.230 nan 0.000 0.435 207 K N 0.565 120.977 120.400 0.020 0.000 2.025 207 K HA -0.122 4.411 4.320 0.356 0.000 0.207 207 K C 2.168 178.757 176.600 -0.018 0.000 1.049 207 K CA 1.149 57.438 56.287 0.004 0.000 0.933 207 K CB -0.051 32.451 32.500 0.003 0.000 0.714 207 K HN 0.228 nan 8.250 nan 0.000 0.438 208 L N 0.343 121.554 121.223 -0.021 0.000 2.017 208 L HA -0.192 4.361 4.340 0.356 0.000 0.208 208 L C 2.473 179.288 176.870 -0.091 0.000 1.073 208 L CA 1.473 56.288 54.840 -0.043 0.000 0.745 208 L CB -0.864 41.181 42.059 -0.022 0.000 0.894 208 L HN 0.199 nan 8.230 nan 0.000 0.432 209 T N 0.542 115.042 114.554 -0.091 0.000 2.624 209 T HA -0.258 4.306 4.350 0.356 0.000 0.268 209 T C 1.835 176.401 174.700 -0.223 0.000 1.041 209 T CA 1.920 63.921 62.100 -0.165 0.000 1.159 209 T CB -0.388 68.446 68.868 -0.057 0.000 0.863 209 T HN 0.143 nan 8.240 nan 0.000 0.434 210 L N 1.340 122.498 121.223 -0.107 0.000 2.042 210 L HA -0.076 4.477 4.340 0.356 0.000 0.210 210 L C 2.269 179.053 176.870 -0.144 0.000 1.076 210 L CA 1.820 56.598 54.840 -0.104 0.000 0.749 210 L CB -0.865 41.181 42.059 -0.022 0.000 0.893 210 L HN 0.308 nan 8.230 nan 0.000 0.432 211 E N -1.076 119.054 120.200 -0.116 0.000 2.058 211 E HA -0.253 4.311 4.350 0.356 0.000 0.194 211 E C 2.156 178.661 176.600 -0.157 0.000 0.997 211 E CA 1.348 57.684 56.400 -0.107 0.000 0.801 211 E CB -0.131 29.524 29.700 -0.074 0.000 0.746 211 E HN 0.543 nan 8.360 nan 0.000 0.450 212 Q N -0.049 119.622 119.800 -0.215 0.000 2.084 212 Q HA -0.127 4.426 4.340 0.356 0.000 0.202 212 Q C 2.204 177.978 176.000 -0.378 0.000 0.978 212 Q CA 1.407 57.044 55.803 -0.276 0.000 0.844 212 Q CB -0.362 28.181 28.738 -0.325 0.000 0.898 212 Q HN 0.271 nan 8.270 nan 0.000 0.426 213 A N 0.340 122.854 122.820 -0.510 0.000 1.877 213 A HA -0.125 4.408 4.320 0.356 0.000 0.216 213 A C 2.476 179.903 177.584 -0.262 0.000 1.186 213 A CA 1.536 53.235 52.037 -0.564 0.000 0.620 213 A CB -0.769 17.813 19.000 -0.698 0.000 0.822 213 A HN 0.198 nan 8.150 nan 0.000 0.443 214 V N 0.545 120.353 119.914 -0.177 0.000 2.255 214 V HA -0.320 4.013 4.120 0.356 0.000 0.247 214 V C 2.587 178.626 176.094 -0.092 0.000 1.051 214 V CA 2.499 64.740 62.300 -0.099 0.000 1.018 214 V CB -0.679 31.102 31.823 -0.071 0.000 0.641 214 V HN 0.721 nan 8.190 nan 0.000 0.445 215 K N 0.000 120.336 120.400 -0.108 0.000 2.152 215 K HA -0.173 4.361 4.320 0.356 0.000 0.206 215 K C 1.987 178.537 176.600 -0.083 0.000 1.048 215 K CA 1.705 57.941 56.287 -0.085 0.000 0.933 215 K CB -0.426 32.022 32.500 -0.087 0.000 0.721 215 K HN 0.539 nan 8.250 nan 0.000 0.447 216 G N 0.884 109.611 108.800 -0.121 0.000 2.426 216 G HA2 -0.146 4.028 3.960 0.356 0.000 0.214 216 G HA3 -0.146 4.028 3.960 0.356 0.000 0.214 216 G C 1.303 176.173 174.900 -0.049 0.000 1.156 216 G CA 0.075 45.117 45.100 -0.097 0.000 0.802 216 G HN 0.230 nan 8.290 nan 0.000 0.534 217 L N 1.563 122.757 121.223 -0.047 0.000 2.046 217 L HA 0.035 4.589 4.340 0.356 0.000 0.208 217 L C 2.232 179.098 176.870 -0.007 0.000 1.077 217 L CA 1.895 56.730 54.840 -0.008 0.000 0.747 217 L CB -1.085 40.974 42.059 0.001 0.000 0.896 217 L HN 0.216 nan 8.230 nan 0.000 0.432 218 N N -0.017 118.672 118.700 -0.019 0.000 2.036 218 N HA -0.283 4.671 4.740 0.356 0.000 0.195 218 N C 1.916 177.422 175.510 -0.007 0.000 1.037 218 N CA 1.820 54.862 53.050 -0.013 0.000 0.855 218 N CB -0.191 38.285 38.487 -0.019 0.000 1.033 218 N HN 0.499 nan 8.380 nan 0.000 0.423 219 E N -0.436 119.757 120.200 -0.011 0.000 2.219 219 E HA -0.225 4.338 4.350 0.356 0.000 0.198 219 E C 1.775 178.377 176.600 0.005 0.000 0.998 219 E CA 1.293 57.690 56.400 -0.005 0.000 0.818 219 E CB -0.131 29.564 29.700 -0.009 0.000 0.741 219 E HN 0.488 nan 8.360 nan 0.000 0.477 220 S N 0.298 116.002 115.700 0.008 0.000 2.325 220 S HA -0.126 4.557 4.470 0.356 0.000 0.213 220 S C 0.934 175.543 174.600 0.016 0.000 1.031 220 S CA 0.400 58.610 58.200 0.017 0.000 0.984 220 S CB -0.268 62.947 63.200 0.025 0.000 0.939 220 S HN 0.104 nan 8.310 nan 0.000 0.438 221 K N 0.000 120.408 120.400 0.014 0.000 2.780 221 K HA 0.000 4.533 4.320 0.356 0.000 0.191 221 K CA 0.000 56.294 56.287 0.012 0.000 0.838 221 K CB 0.000 32.505 32.500 0.008 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543