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 3pcd_1_E DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.561 122.133 120.570 0.003 0.000 2.496 2 I HA 0.213 4.382 4.170 -0.000 0.000 0.285 2 I C 0.351 176.470 176.117 0.003 0.000 1.080 2 I CA 0.094 61.395 61.300 0.003 0.000 1.404 2 I CB 0.284 38.285 38.000 0.003 0.000 1.403 2 I HN 0.294 nan 8.210 nan 0.000 0.539 3 E N 5.893 126.095 120.200 0.002 0.000 2.199 3 E HA 0.405 4.755 4.350 -0.000 0.000 0.265 3 E C -0.711 175.891 176.600 0.002 0.000 0.882 3 E CA -0.901 55.501 56.400 0.002 0.000 0.759 3 E CB 2.703 32.404 29.700 0.002 0.000 1.148 3 E HN 0.196 nan 8.360 nan 0.000 0.412 4 L N 1.548 122.772 121.223 0.003 0.000 2.567 4 L HA 0.390 4.730 4.340 -0.000 0.000 0.238 4 L C 0.514 177.385 176.870 0.002 0.000 1.168 4 L CA -0.581 54.261 54.840 0.003 0.000 0.817 4 L CB 0.136 42.197 42.059 0.003 0.000 1.409 4 L HN 0.450 nan 8.230 nan 0.000 0.502 5 L N 1.107 122.331 121.223 0.002 0.000 2.467 5 L HA 0.211 4.551 4.340 -0.000 0.000 0.270 5 L C -1.874 174.998 176.870 0.002 0.000 1.205 5 L CA -1.525 53.316 54.840 0.002 0.000 0.828 5 L CB -0.309 41.750 42.059 0.001 0.000 1.101 5 L HN 0.456 nan 8.230 nan 0.000 0.479 6 P HA 0.117 nan 4.420 nan 0.000 0.280 6 P C -0.655 176.647 177.300 0.004 0.000 1.244 6 P CA -0.519 62.582 63.100 0.003 0.000 0.784 6 P CB 0.663 32.365 31.700 0.002 0.000 0.913 7 E N 1.825 122.028 120.200 0.006 0.000 2.414 7 E HA 0.032 4.382 4.350 -0.000 0.000 0.263 7 E C -0.472 176.135 176.600 0.011 0.000 1.000 7 E CA -0.063 56.343 56.400 0.010 0.000 0.914 7 E CB 0.346 30.054 29.700 0.014 0.000 0.948 7 E HN 0.348 nan 8.360 nan 0.000 0.444 8 T N 6.667 121.227 114.554 0.011 0.000 2.871 8 T HA 0.077 4.427 4.350 -0.000 0.000 0.296 8 T C -2.146 172.565 174.700 0.018 0.000 0.998 8 T CA -0.898 61.209 62.100 0.011 0.000 1.162 8 T CB 0.327 69.201 68.868 0.009 0.000 0.947 8 T HN 0.422 nan 8.240 nan 0.000 0.536 9 P HA 0.202 nan 4.420 nan 0.000 0.271 9 P C -0.227 177.089 177.300 0.027 0.000 1.216 9 P CA -0.414 62.696 63.100 0.016 0.000 0.776 9 P CB 0.563 32.268 31.700 0.009 0.000 0.881 10 S N 2.015 117.737 115.700 0.037 0.000 2.592 10 S HA 0.228 4.698 4.470 -0.000 0.000 0.271 10 S C -0.424 174.202 174.600 0.044 0.000 1.326 10 S CA -0.363 57.873 58.200 0.061 0.000 1.024 10 S CB -0.068 63.183 63.200 0.085 0.000 0.921 10 S HN 0.333 nan 8.310 nan 0.000 0.527 11 Q N 1.337 121.170 119.800 0.055 0.000 2.456 11 Q HA 0.274 4.614 4.340 -0.000 0.000 0.283 11 Q C -0.454 175.580 176.000 0.057 0.000 1.084 11 Q CA -0.664 55.161 55.803 0.037 0.000 0.801 11 Q CB 1.589 30.339 28.738 0.019 0.000 1.434 11 Q HN 0.767 nan 8.270 nan 0.000 0.419 12 T N -0.042 114.535 114.554 0.038 0.000 2.932 12 T HA 0.170 4.520 4.350 -0.000 0.000 0.312 12 T C 1.119 175.840 174.700 0.037 0.000 1.071 12 T CA 0.736 62.864 62.100 0.047 0.000 1.128 12 T CB 0.484 69.361 68.868 0.015 0.000 0.984 12 T HN 0.632 nan 8.240 nan 0.000 0.549 13 A N 3.479 126.333 122.820 0.056 0.000 2.168 13 A HA 0.462 4.782 4.320 -0.000 0.000 0.215 13 A C 1.465 179.018 177.584 -0.052 0.000 1.152 13 A CA 0.936 52.968 52.037 -0.009 0.000 0.716 13 A CB -1.434 17.569 19.000 0.006 0.000 0.794 13 A HN 1.934 nan 8.150 nan 0.000 0.465 14 G N -0.990 107.781 108.800 -0.049 0.000 2.855 14 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.352 14 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.352 14 G C -1.091 173.694 174.900 -0.191 0.000 1.415 14 G CA -0.154 44.889 45.100 -0.095 0.000 0.871 14 G HN 0.212 nan 8.290 nan 0.000 0.543 15 P HA -0.056 nan 4.420 nan 0.000 0.221 15 P C 0.743 177.641 177.300 -0.670 0.000 1.150 15 P CA 1.722 64.481 63.100 -0.567 0.000 0.800 15 P CB -0.025 31.186 31.700 -0.815 0.000 0.787 16 Y N -1.212 119.046 120.300 -0.069 0.000 2.571 16 Y HA 0.163 4.713 4.550 -0.000 0.000 0.275 16 Y C 2.248 178.063 175.900 -0.142 0.000 1.179 16 Y CA -0.708 57.344 58.100 -0.081 0.000 1.242 16 Y CB -1.055 37.380 38.460 -0.042 0.000 1.126 16 Y HN -0.239 nan 8.280 nan 0.000 0.524 17 V N 0.253 120.064 119.914 -0.172 0.000 2.439 17 V HA -0.392 3.728 4.120 -0.000 0.000 0.253 17 V C 1.857 177.833 176.094 -0.196 0.000 1.074 17 V CA 2.440 64.597 62.300 -0.238 0.000 1.076 17 V CB -0.308 31.330 31.823 -0.308 0.000 0.664 17 V HN 0.616 nan 8.190 nan 0.000 0.461 18 H N 0.087 119.147 119.070 -0.015 0.000 2.421 18 H HA -0.114 4.442 4.556 -0.000 0.000 0.298 18 H C 2.278 177.584 175.328 -0.036 0.000 1.087 18 H CA 1.821 57.868 56.048 -0.003 0.000 1.330 18 H CB -0.223 29.588 29.762 0.082 0.000 1.388 18 H HN 0.674 nan 8.280 nan 0.000 0.526 19 I N -1.331 119.292 120.570 0.088 0.000 2.493 19 I HA -0.025 4.145 4.170 -0.000 0.000 0.254 19 I C 2.247 178.346 176.117 -0.029 0.000 1.160 19 I CA 1.705 63.021 61.300 0.027 0.000 1.445 19 I CB -0.176 37.838 38.000 0.023 0.000 1.086 19 I HN 0.153 nan 8.210 nan 0.000 0.433 20 G N 1.394 110.155 108.800 -0.066 0.000 2.545 20 G HA2 0.206 4.166 3.960 -0.000 0.000 0.212 20 G HA3 0.206 4.166 3.960 -0.000 0.000 0.212 20 G C 1.461 176.278 174.900 -0.140 0.000 1.144 20 G CA 0.208 45.244 45.100 -0.106 0.000 0.813 20 G HN 0.423 nan 8.290 nan 0.000 0.531 21 L N -0.611 120.496 121.223 -0.194 0.000 2.966 21 L HA 0.510 4.850 4.340 -0.000 0.000 0.262 21 L C 0.841 177.699 176.870 -0.020 0.000 1.165 21 L CA 0.185 54.894 54.840 -0.220 0.000 0.978 21 L CB 0.978 42.592 42.059 -0.742 0.000 1.337 21 L HN 0.169 nan 8.230 nan 0.000 0.563 22 A N -0.063 122.750 122.820 -0.012 0.000 3.474 22 A HA 0.422 4.742 4.320 -0.000 0.000 0.251 22 A C 0.529 178.000 177.584 -0.187 0.000 1.062 22 A CA -0.317 51.665 52.037 -0.092 0.000 0.945 22 A CB 0.111 19.212 19.000 0.169 0.000 1.296 22 A HN 0.058 nan 8.150 nan 0.000 0.592 23 L N 0.354 121.460 121.223 -0.194 0.000 1.978 23 L HA -0.238 4.102 4.340 -0.000 0.000 0.218 23 L C 2.424 179.185 176.870 -0.182 0.000 1.075 23 L CA 2.681 57.431 54.840 -0.149 0.000 0.767 23 L CB -0.640 41.346 42.059 -0.122 0.000 0.890 23 L HN 0.797 nan 8.230 nan 0.000 0.434 24 E N -0.728 119.288 120.200 -0.306 0.000 2.021 24 E HA -0.313 4.037 4.350 -0.000 0.000 0.200 24 E C 2.225 178.703 176.600 -0.202 0.000 1.015 24 E CA 1.452 57.691 56.400 -0.269 0.000 0.824 24 E CB -0.258 29.206 29.700 -0.395 0.000 0.762 24 E HN 0.443 nan 8.360 nan 0.000 0.454 25 A N 0.871 123.514 122.820 -0.296 0.000 1.971 25 A HA -0.263 4.057 4.320 -0.000 0.000 0.222 25 A C 2.289 179.834 177.584 -0.066 0.000 1.182 25 A CA 2.284 54.227 52.037 -0.156 0.000 0.649 25 A CB -0.916 17.959 19.000 -0.209 0.000 0.818 25 A HN 0.434 nan 8.150 nan 0.000 0.458 26 A N -1.784 121.014 122.820 -0.037 0.000 2.235 26 A HA 0.390 4.709 4.320 -0.000 0.000 0.208 26 A C 1.855 179.460 177.584 0.035 0.000 1.172 26 A CA 1.234 53.310 52.037 0.066 0.000 0.786 26 A CB -1.157 17.893 19.000 0.083 0.000 0.804 26 A HN 2.066 nan 8.150 nan 0.000 0.479 27 G N -0.467 108.330 108.800 -0.005 0.000 2.249 27 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.273 27 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.273 27 G C -0.287 174.605 174.900 -0.013 0.000 1.036 27 G CA 0.387 45.484 45.100 -0.004 0.000 0.824 27 G HN 0.521 nan 8.290 nan 0.000 0.504 28 N N 0.103 118.786 118.700 -0.029 0.000 2.362 28 N HA 0.627 5.367 4.740 -0.000 0.000 0.299 28 N C -2.492 172.992 175.510 -0.043 0.000 1.170 28 N CA -1.793 51.239 53.050 -0.031 0.000 0.825 28 N CB 1.630 40.100 38.487 -0.028 0.000 1.299 28 N HN -0.008 nan 8.380 nan 0.000 0.502 29 P HA 0.014 nan 4.420 nan 0.000 0.262 29 P C -0.125 177.149 177.300 -0.043 0.000 1.182 29 P CA 0.114 63.194 63.100 -0.034 0.000 0.761 29 P CB -0.084 31.601 31.700 -0.026 0.000 0.795 30 T N 1.364 115.890 114.554 -0.047 0.000 2.912 30 T HA 0.556 4.906 4.350 -0.000 0.000 0.280 30 T C 0.445 175.127 174.700 -0.029 0.000 0.989 30 T CA -0.882 61.187 62.100 -0.053 0.000 0.995 30 T CB 1.402 70.228 68.868 -0.071 0.000 1.077 30 T HN 0.248 nan 8.240 nan 0.000 0.531 31 R N -0.002 120.485 120.500 -0.022 0.000 2.606 31 R HA 0.343 4.683 4.340 -0.000 0.000 0.249 31 R C 1.150 177.453 176.300 0.006 0.000 1.127 31 R CA -0.878 55.218 56.100 -0.007 0.000 1.133 31 R CB 0.341 30.639 30.300 -0.004 0.000 1.243 31 R HN 0.677 nan 8.270 nan 0.000 0.558 32 D N 0.998 121.406 120.400 0.013 0.000 2.106 32 D HA -0.164 4.476 4.640 -0.000 0.000 0.191 32 D C -0.125 176.198 176.300 0.039 0.000 0.997 32 D CA 1.779 55.792 54.000 0.023 0.000 0.834 32 D CB 0.343 41.156 40.800 0.022 0.000 0.956 32 D HN 0.351 nan 8.370 nan 0.000 0.448 33 Q N 0.460 120.290 119.800 0.050 0.000 2.325 33 Q HA 0.299 4.639 4.340 -0.000 0.000 0.270 33 Q C -0.846 175.210 176.000 0.092 0.000 1.020 33 Q CA -0.537 55.316 55.803 0.083 0.000 0.785 33 Q CB 2.313 31.110 28.738 0.099 0.000 1.259 33 Q HN -0.024 nan 8.270 nan 0.000 0.452 34 E N 2.323 122.595 120.200 0.120 0.000 2.288 34 E HA 0.446 4.796 4.350 -0.000 0.000 0.268 34 E C -0.705 176.038 176.600 0.238 0.000 0.885 34 E CA -0.772 55.705 56.400 0.128 0.000 0.767 34 E CB 2.280 32.017 29.700 0.062 0.000 1.220 34 E HN 0.540 nan 8.360 nan 0.000 0.427 35 I N 2.183 122.900 120.570 0.246 0.000 2.301 35 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 35 I C 0.241 176.654 176.117 0.494 0.000 1.046 35 I CA -0.266 61.227 61.300 0.323 0.000 1.282 35 I CB 0.699 38.792 38.000 0.156 0.000 1.409 35 I HN 0.265 nan 8.210 nan 0.000 0.484 36 W N 5.873 127.280 121.300 0.178 0.000 3.831 36 W HA 0.176 4.835 4.660 -0.000 0.000 0.369 36 W C 0.330 176.913 176.519 0.108 0.000 1.128 36 W CA -0.570 56.853 57.345 0.131 0.000 0.988 36 W CB 1.295 30.830 29.460 0.125 0.000 1.678 36 W HN 0.523 nan 8.180 nan 0.000 0.619 37 N N 1.782 120.181 118.700 -0.502 0.000 2.370 37 N HA 0.009 4.749 4.740 -0.000 0.000 0.198 37 N C -0.335 175.161 175.510 -0.022 0.000 1.156 37 N CA 0.211 53.012 53.050 -0.415 0.000 0.839 37 N CB -0.144 37.904 38.487 -0.733 0.000 0.989 37 N HN 0.165 nan 8.380 nan 0.000 0.468 38 R N 0.274 120.823 120.500 0.082 0.000 2.335 38 R HA 0.332 4.672 4.340 -0.000 0.000 0.302 38 R C 0.223 176.568 176.300 0.074 0.000 1.147 38 R CA -0.399 55.780 56.100 0.132 0.000 1.111 38 R CB 0.287 30.657 30.300 0.117 0.000 1.122 38 R HN 0.011 nan 8.270 nan 0.000 0.557 39 L N 1.472 122.715 121.223 0.034 0.000 2.270 39 L HA 0.320 4.660 4.340 -0.000 0.000 0.210 39 L C 0.698 177.522 176.870 -0.076 0.000 1.104 39 L CA 0.979 55.757 54.840 -0.104 0.000 0.804 39 L CB 0.010 41.961 42.059 -0.181 0.000 0.937 39 L HN 0.508 nan 8.230 nan 0.000 0.450 40 A N -0.615 122.272 122.820 0.112 0.000 2.342 40 A HA 0.554 4.874 4.320 -0.000 0.000 0.323 40 A C -0.254 177.435 177.584 0.175 0.000 1.125 40 A CA -0.589 51.564 52.037 0.193 0.000 0.785 40 A CB 0.659 19.704 19.000 0.075 0.000 1.221 40 A HN 0.024 nan 8.150 nan 0.000 0.463 41 K N 2.760 123.270 120.400 0.182 0.000 2.174 41 K HA 0.343 4.663 4.320 -0.000 0.000 0.275 41 K C -1.757 174.997 176.600 0.257 0.000 1.015 41 K CA -1.943 54.441 56.287 0.161 0.000 0.933 41 K CB 1.184 33.747 32.500 0.105 0.000 1.025 41 K HN 0.313 nan 8.250 nan 0.000 0.463 42 P HA -0.286 nan 4.420 nan 0.000 0.222 42 P C 0.431 177.737 177.300 0.010 0.000 1.155 42 P CA 1.616 64.745 63.100 0.048 0.000 0.890 42 P CB 0.076 31.773 31.700 -0.005 0.000 0.790 43 D N -1.645 118.803 120.400 0.080 0.000 2.319 43 D HA 0.088 4.727 4.640 -0.000 0.000 0.230 43 D C 0.227 176.605 176.300 0.130 0.000 1.094 43 D CA -0.182 53.858 54.000 0.066 0.000 0.856 43 D CB -0.274 40.546 40.800 0.034 0.000 0.915 43 D HN 0.025 nan 8.370 nan 0.000 0.517 44 A N 2.023 124.995 122.820 0.253 0.000 2.363 44 A HA 0.455 4.774 4.320 -0.000 0.000 0.270 44 A C -2.249 175.452 177.584 0.194 0.000 1.121 44 A CA -1.191 50.949 52.037 0.173 0.000 0.800 44 A CB 0.305 19.378 19.000 0.122 0.000 1.052 44 A HN 0.120 nan 8.150 nan 0.000 0.493 45 P HA 0.477 nan 4.420 nan 0.000 0.271 45 P C 0.408 177.647 177.300 -0.102 0.000 1.218 45 P CA 1.018 64.110 63.100 -0.014 0.000 0.780 45 P CB 0.994 32.657 31.700 -0.062 0.000 0.901 46 G N 0.912 109.675 108.800 -0.060 0.000 2.408 46 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.682 46 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.682 46 G C -1.239 173.659 174.900 -0.003 0.000 1.303 46 G CA -0.795 44.236 45.100 -0.114 0.000 0.966 46 G HN 0.552 nan 8.290 nan 0.000 0.560 47 E N 0.792 120.958 120.200 -0.056 0.000 2.104 47 E HA 0.144 4.494 4.350 -0.000 0.000 0.278 47 E C 0.085 176.714 176.600 0.048 0.000 1.127 47 E CA -0.221 56.187 56.400 0.014 0.000 0.897 47 E CB -0.016 29.659 29.700 -0.042 0.000 1.043 47 E HN 0.452 nan 8.360 nan 0.000 0.410 48 H N 4.783 123.844 119.070 -0.015 0.000 2.848 48 H HA 0.178 4.734 4.556 -0.000 0.000 0.317 48 H C 0.529 175.891 175.328 0.055 0.000 1.046 48 H CA 0.167 56.230 56.048 0.026 0.000 1.470 48 H CB 0.668 30.455 29.762 0.041 0.000 1.483 48 H HN 0.475 nan 8.280 nan 0.000 0.548 49 I N 0.939 121.603 120.570 0.157 0.000 3.174 49 I HA 0.439 4.609 4.170 -0.000 0.000 0.313 49 I C -1.545 174.668 176.117 0.159 0.000 1.155 49 I CA -1.377 60.029 61.300 0.176 0.000 0.977 49 I CB 2.519 40.667 38.000 0.247 0.000 1.248 49 I HN 0.290 nan 8.210 nan 0.000 0.453 50 L N 3.899 125.207 121.223 0.141 0.000 2.333 50 L HA 0.622 4.962 4.340 -0.000 0.000 0.280 50 L C -1.552 175.363 176.870 0.075 0.000 1.004 50 L CA -0.291 54.573 54.840 0.040 0.000 0.820 50 L CB 1.548 43.616 42.059 0.016 0.000 1.247 50 L HN 0.613 nan 8.230 nan 0.000 0.416 51 L N 6.479 127.725 121.223 0.039 0.000 2.317 51 L HA 0.645 4.985 4.340 -0.000 0.000 0.281 51 L C -0.779 175.998 176.870 -0.154 0.000 1.024 51 L CA -0.866 54.037 54.840 0.106 0.000 0.810 51 L CB 1.695 43.934 42.059 0.299 0.000 1.240 51 L HN 0.590 nan 8.230 nan 0.000 0.427 52 L N 0.967 121.948 121.223 -0.403 0.000 2.465 52 L HA 1.052 5.392 4.340 -0.000 0.000 0.257 52 L C -0.695 175.505 176.870 -1.117 0.000 0.988 52 L CA -0.360 53.959 54.840 -0.867 0.000 0.827 52 L CB 1.311 43.110 42.059 -0.434 0.000 1.397 52 L HN 0.634 nan 8.230 nan 0.000 0.410 53 G N 0.914 108.795 108.800 -1.532 0.000 2.466 53 G HA2 0.499 4.459 3.960 -0.000 0.000 0.291 53 G HA3 0.499 4.459 3.960 -0.000 0.000 0.291 53 G C -2.085 172.426 174.900 -0.649 0.000 1.460 53 G CA -0.583 43.981 45.100 -0.893 0.000 0.791 53 G HN 0.764 nan 8.290 nan 0.000 0.505 54 Q N -1.086 118.576 119.800 -0.231 0.000 2.387 54 Q HA 0.690 5.030 4.340 -0.000 0.000 0.273 54 Q C -1.067 174.831 176.000 -0.169 0.000 1.089 54 Q CA -0.981 54.687 55.803 -0.225 0.000 0.824 54 Q CB 3.217 31.761 28.738 -0.322 0.000 1.367 54 Q HN 0.365 nan 8.270 nan 0.000 0.443 55 V N 2.256 122.012 119.914 -0.262 0.000 2.409 55 V HA 0.407 4.526 4.120 -0.000 0.000 0.291 55 V C -1.337 174.534 176.094 -0.370 0.000 1.020 55 V CA -0.713 61.497 62.300 -0.150 0.000 0.848 55 V CB 0.611 32.444 31.823 0.018 0.000 0.990 55 V HN 0.611 nan 8.190 nan 0.000 0.430 56 Y N 2.426 122.745 120.300 0.033 0.000 2.446 56 Y HA 0.581 5.130 4.550 -0.000 0.000 0.338 56 Y C 0.402 176.314 175.900 0.020 0.000 1.055 56 Y CA -1.155 56.957 58.100 0.019 0.000 1.101 56 Y CB 1.299 39.754 38.460 -0.009 0.000 1.221 56 Y HN 0.808 nan 8.280 nan 0.000 0.460 57 D N -0.194 120.307 120.400 0.169 0.000 2.466 57 D HA 0.236 4.876 4.640 -0.000 0.000 0.262 57 D C 1.419 177.758 176.300 0.066 0.000 1.177 57 D CA -0.439 53.619 54.000 0.097 0.000 1.035 57 D CB 0.531 41.380 40.800 0.080 0.000 1.105 57 D HN 0.647 nan 8.370 nan 0.000 0.551 58 G N -0.699 108.120 108.800 0.032 0.000 2.450 58 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 58 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 58 G C 1.030 175.903 174.900 -0.046 0.000 1.130 58 G CA 0.353 45.454 45.100 0.001 0.000 0.760 58 G HN 0.529 nan 8.290 nan 0.000 0.557 59 N N 0.558 119.206 118.700 -0.086 0.000 2.336 59 N HA 0.113 4.853 4.740 -0.000 0.000 0.189 59 N C 1.623 176.892 175.510 -0.402 0.000 1.113 59 N CA 0.839 53.756 53.050 -0.222 0.000 0.858 59 N CB 0.422 38.781 38.487 -0.214 0.000 0.970 59 N HN 0.408 nan 8.380 nan 0.000 0.471 60 G N 0.625 109.293 108.800 -0.221 0.000 2.143 60 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.249 60 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.249 60 G C -0.315 174.599 174.900 0.023 0.000 0.981 60 G CA -0.000 45.022 45.100 -0.129 0.000 0.665 60 G HN 0.549 nan 8.290 nan 0.000 0.528 61 H N -0.724 118.446 119.070 0.167 0.000 2.511 61 H HA 0.575 5.131 4.556 -0.000 0.000 0.346 61 H C 1.026 176.426 175.328 0.119 0.000 1.128 61 H CA -0.924 55.210 56.048 0.142 0.000 1.342 61 H CB 1.089 30.899 29.762 0.081 0.000 1.470 61 H HN 0.174 nan 8.280 nan 0.000 0.546 62 L N 2.432 123.761 121.223 0.177 0.000 2.456 62 L HA 0.045 4.385 4.340 -0.000 0.000 0.272 62 L C -0.284 176.551 176.870 -0.058 0.000 1.189 62 L CA -0.357 54.444 54.840 -0.064 0.000 0.846 62 L CB 0.645 42.641 42.059 -0.105 0.000 1.111 62 L HN 0.388 nan 8.230 nan 0.000 0.475 63 V N 4.643 124.484 119.914 -0.120 0.000 2.304 63 V HA 0.210 4.330 4.120 -0.000 0.000 0.269 63 V C 0.713 176.719 176.094 -0.147 0.000 1.036 63 V CA -0.283 61.962 62.300 -0.091 0.000 0.840 63 V CB 0.803 32.599 31.823 -0.044 0.000 1.036 63 V HN 0.679 nan 8.190 nan 0.000 0.466 64 R N 2.542 122.874 120.500 -0.280 0.000 2.480 64 R HA 0.182 4.522 4.340 -0.000 0.000 0.277 64 R C -0.032 176.047 176.300 -0.368 0.000 1.008 64 R CA 0.101 55.927 56.100 -0.457 0.000 1.090 64 R CB 0.082 29.755 30.300 -1.044 0.000 1.234 64 R HN 0.865 nan 8.270 nan 0.000 0.549 65 D N -1.670 118.666 120.400 -0.108 0.000 2.740 65 D HA -0.027 4.613 4.640 -0.000 0.000 0.305 65 D C -0.194 176.172 176.300 0.110 0.000 1.583 65 D CA -0.417 53.617 54.000 0.057 0.000 0.790 65 D CB -0.292 40.501 40.800 -0.011 0.000 1.187 65 D HN -0.015 nan 8.370 nan 0.000 0.447 66 S N -0.346 115.459 115.700 0.174 0.000 2.632 66 S HA 0.679 5.149 4.470 -0.000 0.000 0.271 66 S C -0.390 174.456 174.600 0.411 0.000 1.260 66 S CA -0.822 57.505 58.200 0.212 0.000 1.010 66 S CB 1.241 64.513 63.200 0.121 0.000 0.965 66 S HN 0.230 nan 8.310 nan 0.000 0.534 67 F N 1.301 121.383 119.950 0.219 0.000 2.518 67 F HA 0.740 5.267 4.527 -0.000 0.000 0.323 67 F C -1.896 174.034 175.800 0.217 0.000 1.129 67 F CA -1.227 56.926 58.000 0.255 0.000 0.920 67 F CB 1.116 40.256 39.000 0.233 0.000 1.160 67 F HN 0.536 nan 8.300 nan 0.000 0.440 68 L N 5.151 125.973 121.223 -0.670 0.000 2.381 68 L HA 0.546 4.886 4.340 -0.000 0.000 0.268 68 L C -0.965 175.444 176.870 -0.768 0.000 0.997 68 L CA -0.475 54.003 54.840 -0.603 0.000 0.818 68 L CB 2.302 43.994 42.059 -0.612 0.000 1.310 68 L HN 0.568 nan 8.230 nan 0.000 0.416 69 E N 1.800 121.741 120.200 -0.432 0.000 2.222 69 E HA 0.665 5.015 4.350 -0.000 0.000 0.267 69 E C -1.225 175.214 176.600 -0.269 0.000 0.884 69 E CA -0.886 55.285 56.400 -0.381 0.000 0.764 69 E CB 3.008 32.673 29.700 -0.059 0.000 1.169 69 E HN 0.380 nan 8.360 nan 0.000 0.413 70 V N -0.158 119.518 119.914 -0.398 0.000 2.715 70 V HA 0.658 4.778 4.120 -0.000 0.000 0.310 70 V C -1.015 175.130 176.094 0.085 0.000 1.054 70 V CA -0.752 61.455 62.300 -0.156 0.000 0.928 70 V CB 2.061 33.760 31.823 -0.206 0.000 1.007 70 V HN 0.835 nan 8.190 nan 0.000 0.437 71 W N 5.955 127.275 121.300 0.033 0.000 2.968 71 W HA 0.672 5.332 4.660 0.000 0.000 0.337 71 W C -1.454 175.203 176.519 0.230 0.000 1.060 71 W CA -0.483 56.983 57.345 0.202 0.000 1.240 71 W CB 2.102 31.716 29.460 0.257 0.000 1.370 71 W HN 1.032 nan 8.180 nan 0.000 0.459 72 Q N 3.833 123.534 119.800 -0.165 0.000 2.462 72 Q HA 0.764 5.104 4.340 -0.000 0.000 0.285 72 Q C -1.446 174.163 176.000 -0.651 0.000 1.035 72 Q CA -0.942 54.696 55.803 -0.275 0.000 0.799 72 Q CB 1.986 30.638 28.738 -0.143 0.000 1.452 72 Q HN 0.386 nan 8.270 nan 0.000 0.404 73 A N 1.170 123.405 122.820 -0.975 0.000 2.287 73 A HA 0.482 4.802 4.320 -0.000 0.000 0.273 73 A C -0.372 176.921 177.584 -0.485 0.000 1.091 73 A CA 0.073 51.490 52.037 -1.032 0.000 0.817 73 A CB 0.094 18.492 19.000 -1.004 0.000 1.069 73 A HN 0.878 nan 8.150 nan 0.000 0.492 74 D N -0.410 119.719 120.400 -0.453 0.000 2.478 74 D HA 0.432 5.072 4.640 -0.000 0.000 0.269 74 D C 1.123 177.083 176.300 -0.567 0.000 1.232 74 D CA 0.136 53.680 54.000 -0.760 0.000 1.059 74 D CB 0.216 40.591 40.800 -0.708 0.000 1.104 74 D HN 0.462 nan 8.370 nan 0.000 0.566 75 A N -0.283 122.190 122.820 -0.578 0.000 2.032 75 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 75 A C 1.502 178.919 177.584 -0.279 0.000 1.165 75 A CA 1.269 53.078 52.037 -0.381 0.000 0.645 75 A CB -0.789 18.016 19.000 -0.325 0.000 0.807 75 A HN 0.586 nan 8.150 nan 0.000 0.453 76 N N -0.585 117.958 118.700 -0.262 0.000 2.322 76 N HA 0.158 4.898 4.740 -0.000 0.000 0.194 76 N C 0.940 176.339 175.510 -0.185 0.000 1.126 76 N CA 0.857 53.795 53.050 -0.186 0.000 0.845 76 N CB 0.285 38.687 38.487 -0.141 0.000 0.976 76 N HN 0.633 nan 8.380 nan 0.000 0.475 77 G N 1.360 110.011 108.800 -0.248 0.000 2.198 77 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 77 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 77 G C -0.440 174.303 174.900 -0.261 0.000 1.042 77 G CA -0.070 44.873 45.100 -0.261 0.000 0.791 77 G HN 0.419 nan 8.290 nan 0.000 0.502 78 E N -0.831 119.201 120.200 -0.281 0.000 2.199 78 E HA 0.484 4.834 4.350 -0.000 0.000 0.269 78 E C -0.956 175.490 176.600 -0.257 0.000 0.899 78 E CA -1.004 55.284 56.400 -0.186 0.000 0.772 78 E CB 1.414 31.063 29.700 -0.085 0.000 1.155 78 E HN 0.238 nan 8.360 nan 0.000 0.408 79 Y N 1.802 122.052 120.300 -0.084 0.000 2.404 79 Y HA 0.051 4.601 4.550 0.000 0.000 0.344 79 Y C 0.436 176.327 175.900 -0.015 0.000 0.995 79 Y CA -0.281 57.728 58.100 -0.152 0.000 1.201 79 Y CB 0.816 39.208 38.460 -0.114 0.000 1.151 79 Y HN 0.198 nan 8.280 nan 0.000 0.517 80 Q N 4.237 124.098 119.800 0.102 0.000 2.503 80 Q HA 0.066 4.406 4.340 -0.000 0.000 0.227 80 Q C 0.267 176.433 176.000 0.276 0.000 1.109 80 Q CA -0.209 55.690 55.803 0.161 0.000 0.922 80 Q CB 0.823 29.646 28.738 0.142 0.000 1.249 80 Q HN 0.813 nan 8.270 nan 0.000 0.530 81 D N 0.430 121.045 120.400 0.359 0.000 2.289 81 D HA -0.060 4.580 4.640 -0.000 0.000 0.207 81 D C 0.321 176.785 176.300 0.273 0.000 0.966 81 D CA 0.117 54.377 54.000 0.434 0.000 0.868 81 D CB 0.232 41.243 40.800 0.351 0.000 0.943 81 D HN 0.280 nan 8.370 nan 0.000 0.514 82 A N 0.730 123.667 122.820 0.194 0.000 2.671 82 A HA 0.183 4.502 4.320 -0.000 0.000 0.306 82 A C -0.745 176.926 177.584 0.146 0.000 1.473 82 A CA -0.541 51.582 52.037 0.143 0.000 1.155 82 A CB -1.217 17.840 19.000 0.097 0.000 1.123 82 A HN 0.264 nan 8.150 nan 0.000 0.545 83 Y N 3.359 123.705 120.300 0.078 0.000 2.544 83 Y HA 0.243 4.793 4.550 0.000 0.000 0.330 83 Y C 0.297 176.232 175.900 0.060 0.000 1.136 83 Y CA 1.015 59.163 58.100 0.079 0.000 1.417 83 Y CB 0.280 38.785 38.460 0.074 0.000 1.229 83 Y HN 0.705 nan 8.280 nan 0.000 0.532 84 N N 5.711 124.172 118.700 -0.398 0.000 2.521 84 N HA 0.102 4.842 4.740 -0.000 0.000 0.269 84 N C -0.280 175.045 175.510 -0.309 0.000 1.079 84 N CA -0.473 52.466 53.050 -0.185 0.000 0.980 84 N CB 1.207 39.650 38.487 -0.073 0.000 1.667 84 N HN 0.829 nan 8.380 nan 0.000 0.498 85 L N 1.908 123.045 121.223 -0.144 0.000 2.362 85 L HA -0.004 4.336 4.340 -0.000 0.000 0.219 85 L C 1.540 178.376 176.870 -0.058 0.000 1.134 85 L CA 1.015 55.803 54.840 -0.087 0.000 0.807 85 L CB 0.051 42.130 42.059 0.034 0.000 0.927 85 L HN 0.588 nan 8.230 nan 0.000 0.447 86 E N -0.521 119.649 120.200 -0.050 0.000 2.299 86 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 86 E C 0.337 176.921 176.600 -0.027 0.000 0.998 86 E CA -0.216 56.170 56.400 -0.022 0.000 0.851 86 E CB 0.176 29.872 29.700 -0.007 0.000 0.795 86 E HN 0.412 nan 8.360 nan 0.000 0.492 87 N N 0.591 119.254 118.700 -0.061 0.000 2.395 87 N HA -0.038 4.702 4.740 -0.000 0.000 0.246 87 N C 0.422 175.926 175.510 -0.011 0.000 1.246 87 N CA 0.267 53.291 53.050 -0.044 0.000 0.879 87 N CB 1.026 39.452 38.487 -0.100 0.000 1.098 87 N HN 0.071 nan 8.380 nan 0.000 0.444 88 A N 1.455 124.301 122.820 0.043 0.000 2.119 88 A HA 0.061 4.381 4.320 -0.000 0.000 0.216 88 A C 0.185 177.865 177.584 0.159 0.000 1.152 88 A CA 0.762 52.851 52.037 0.086 0.000 0.708 88 A CB -0.140 18.913 19.000 0.088 0.000 0.805 88 A HN 0.559 nan 8.150 nan 0.000 0.460 89 F N -0.181 119.742 119.950 -0.046 0.000 2.588 89 F HA 0.481 5.008 4.527 -0.000 0.000 0.314 89 F C -1.718 174.044 175.800 -0.065 0.000 1.134 89 F CA -1.319 56.644 58.000 -0.063 0.000 0.961 89 F CB 1.378 40.327 39.000 -0.085 0.000 1.239 89 F HN -0.064 nan 8.300 nan 0.000 0.448 90 N N 3.387 121.550 118.700 -0.895 0.000 2.314 90 N HA 0.218 4.958 4.740 -0.000 0.000 0.294 90 N C -0.149 174.801 175.510 -0.933 0.000 1.029 90 N CA -0.384 52.297 53.050 -0.614 0.000 0.845 90 N CB 2.215 40.460 38.487 -0.402 0.000 1.321 90 N HN 0.563 nan 8.380 nan 0.000 0.481 91 S N 0.772 116.223 115.700 -0.415 0.000 2.522 91 S HA 0.076 4.546 4.470 -0.000 0.000 0.227 91 S C 0.142 174.783 174.600 0.069 0.000 0.986 91 S CA 0.428 58.434 58.200 -0.324 0.000 0.929 91 S CB -0.112 62.820 63.200 -0.447 0.000 0.769 91 S HN 0.515 nan 8.310 nan 0.000 0.529 92 F N 0.400 120.475 119.950 0.209 0.000 2.538 92 F HA 0.706 5.233 4.527 -0.000 0.000 0.325 92 F C 0.203 176.147 175.800 0.239 0.000 1.066 92 F CA -0.301 57.924 58.000 0.376 0.000 0.946 92 F CB 1.568 40.862 39.000 0.489 0.000 1.199 92 F HN 0.001 nan 8.300 nan 0.000 0.473 93 G N 3.666 112.083 108.800 -0.639 0.000 2.576 93 G HA2 0.592 4.551 3.960 -0.000 0.000 0.290 93 G HA3 0.592 4.551 3.960 -0.000 0.000 0.290 93 G C -2.116 172.388 174.900 -0.659 0.000 1.442 93 G CA -1.138 43.718 45.100 -0.407 0.000 0.792 93 G HN 0.687 nan 8.290 nan 0.000 0.491 94 R N -0.511 119.784 120.500 -0.342 0.000 2.673 94 R HA 0.812 5.152 4.340 -0.000 0.000 0.281 94 R C -1.079 174.869 176.300 -0.587 0.000 0.991 94 R CA -0.760 55.147 56.100 -0.322 0.000 0.896 94 R CB 2.499 32.880 30.300 0.134 0.000 1.201 94 R HN 0.593 nan 8.270 nan 0.000 0.457 95 T N -0.208 113.978 114.554 -0.613 0.000 2.754 95 T HA 0.867 5.217 4.350 -0.000 0.000 0.296 95 T C -1.682 172.891 174.700 -0.211 0.000 1.205 95 T CA -0.311 61.342 62.100 -0.744 0.000 1.009 95 T CB 1.973 70.520 68.868 -0.535 0.000 1.368 95 T HN 0.748 nan 8.240 nan 0.000 0.509 96 A N 0.678 123.518 122.820 0.033 0.000 2.564 96 A HA 0.803 5.123 4.320 -0.000 0.000 0.291 96 A C -0.761 176.962 177.584 0.232 0.000 1.102 96 A CA -0.366 51.811 52.037 0.233 0.000 0.660 96 A CB 1.094 20.306 19.000 0.353 0.000 1.283 96 A HN 1.153 nan 8.150 nan 0.000 0.430 97 T N -0.935 113.755 114.554 0.226 0.000 2.824 97 T HA 0.774 5.124 4.350 -0.000 0.000 0.282 97 T C -0.132 174.642 174.700 0.122 0.000 0.993 97 T CA 0.177 62.372 62.100 0.159 0.000 0.967 97 T CB 1.225 70.166 68.868 0.121 0.000 0.960 97 T HN 1.901 nan 8.240 nan 0.000 0.441 98 T N -0.187 114.401 114.554 0.056 0.000 2.864 98 T HA 0.579 4.929 4.350 -0.000 0.000 0.289 98 T C 0.378 175.057 174.700 -0.035 0.000 1.082 98 T CA -0.960 61.179 62.100 0.064 0.000 1.009 98 T CB 0.877 69.814 68.868 0.114 0.000 1.234 98 T HN 0.295 nan 8.240 nan 0.000 0.526 99 F N 0.743 120.759 119.950 0.110 0.000 2.269 99 F HA 0.037 4.564 4.527 -0.000 0.000 0.301 99 F C 2.054 177.893 175.800 0.065 0.000 1.082 99 F CA 1.171 59.218 58.000 0.078 0.000 1.360 99 F CB -0.373 38.671 39.000 0.073 0.000 1.041 99 F HN 0.542 nan 8.300 nan 0.000 0.512 100 D N -0.097 120.435 120.400 0.219 0.000 2.103 100 D HA 0.059 4.698 4.640 -0.000 0.000 0.199 100 D C 0.748 177.107 176.300 0.098 0.000 0.978 100 D CA 1.272 55.358 54.000 0.143 0.000 0.829 100 D CB -0.147 40.729 40.800 0.127 0.000 0.981 100 D HN 0.104 nan 8.370 nan 0.000 0.464 101 A N -0.321 122.550 122.820 0.084 0.000 2.410 101 A HA 0.590 4.910 4.320 -0.000 0.000 0.289 101 A C 0.932 178.537 177.584 0.035 0.000 1.200 101 A CA -0.316 51.759 52.037 0.062 0.000 0.751 101 A CB 1.432 20.485 19.000 0.087 0.000 1.161 101 A HN 0.094 nan 8.150 nan 0.000 0.459 102 G N 0.871 109.671 108.800 0.000 0.000 2.920 102 G HA2 0.248 4.208 3.960 -0.000 0.000 0.208 102 G HA3 0.248 4.208 3.960 -0.000 0.000 0.208 102 G C 0.356 175.228 174.900 -0.047 0.000 1.159 102 G CA 0.417 45.491 45.100 -0.042 0.000 0.784 102 G HN 0.664 nan 8.290 nan 0.000 0.535 103 E N 0.456 120.635 120.200 -0.035 0.000 2.222 103 E HA 0.433 4.783 4.350 -0.000 0.000 0.267 103 E C -0.247 176.331 176.600 -0.036 0.000 0.884 103 E CA -1.311 55.020 56.400 -0.115 0.000 0.764 103 E CB 1.314 30.925 29.700 -0.148 0.000 1.169 103 E HN 0.299 nan 8.360 nan 0.000 0.413 104 W N 2.690 123.971 121.300 -0.032 0.000 2.436 104 W HA 0.636 5.296 4.660 0.000 0.000 0.347 104 W C -0.765 175.714 176.519 -0.066 0.000 1.136 104 W CA -0.826 56.489 57.345 -0.049 0.000 1.286 104 W CB 0.590 30.008 29.460 -0.070 0.000 1.253 104 W HN 0.538 nan 8.180 nan 0.000 0.617 105 T N 0.027 114.719 114.554 0.230 0.000 2.903 105 T HA 0.675 5.025 4.350 -0.000 0.000 0.299 105 T C -1.761 172.973 174.700 0.058 0.000 1.093 105 T CA -0.783 61.347 62.100 0.049 0.000 1.002 105 T CB 2.110 70.934 68.868 -0.074 0.000 1.127 105 T HN 0.437 nan 8.240 nan 0.000 0.488 106 L N 2.081 123.262 121.223 -0.070 0.000 2.493 106 L HA 0.484 4.823 4.340 -0.000 0.000 0.265 106 L C -1.318 175.388 176.870 -0.273 0.000 0.954 106 L CA -0.517 54.262 54.840 -0.102 0.000 0.844 106 L CB 2.045 44.153 42.059 0.082 0.000 1.302 106 L HN 0.878 nan 8.230 nan 0.000 0.405 107 H N 3.043 122.141 119.070 0.046 0.000 2.541 107 H HA 0.636 5.192 4.556 -0.000 0.000 0.316 107 H C -0.451 174.918 175.328 0.069 0.000 1.043 107 H CA -0.194 55.899 56.048 0.076 0.000 1.232 107 H CB 1.928 31.740 29.762 0.083 0.000 1.406 107 H HN 0.627 nan 8.280 nan 0.000 0.469 108 T N 1.613 116.252 114.554 0.142 0.000 2.612 108 T HA 0.446 4.796 4.350 -0.000 0.000 0.296 108 T C -1.145 173.544 174.700 -0.019 0.000 1.148 108 T CA -0.393 61.773 62.100 0.111 0.000 1.077 108 T CB 1.092 70.038 68.868 0.131 0.000 1.591 108 T HN 0.387 nan 8.240 nan 0.000 0.479 109 V N 0.331 120.201 119.914 -0.073 0.000 2.823 109 V HA 0.750 4.870 4.120 -0.000 0.000 0.312 109 V C -0.391 175.568 176.094 -0.225 0.000 1.072 109 V CA -1.076 61.075 62.300 -0.247 0.000 0.937 109 V CB 1.561 33.101 31.823 -0.471 0.000 1.013 109 V HN 0.944 nan 8.190 nan 0.000 0.430 110 K N 4.744 124.987 120.400 -0.262 0.000 2.447 110 K HA 0.324 4.644 4.320 -0.000 0.000 0.281 110 K C -2.235 174.145 176.600 -0.367 0.000 1.031 110 K CA -1.277 54.773 56.287 -0.394 0.000 1.019 110 K CB 0.635 32.845 32.500 -0.482 0.000 0.918 110 K HN 0.724 nan 8.250 nan 0.000 0.476 111 P HA 0.070 nan 4.420 nan 0.000 0.275 111 P C -0.192 176.926 177.300 -0.303 0.000 1.228 111 P CA -0.386 62.517 63.100 -0.330 0.000 0.786 111 P CB 1.107 32.630 31.700 -0.296 0.000 0.927 112 G N 1.325 109.941 108.800 -0.307 0.000 2.580 112 G HA2 0.368 4.328 3.960 -0.000 0.000 0.278 112 G HA3 0.368 4.328 3.960 -0.000 0.000 0.278 112 G C -0.419 174.359 174.900 -0.203 0.000 1.212 112 G CA -0.581 44.378 45.100 -0.234 0.000 0.939 112 G HN 0.369 nan 8.290 nan 0.000 0.513 113 V N 0.043 119.879 119.914 -0.130 0.000 2.649 113 V HA 0.432 4.551 4.120 -0.000 0.000 0.292 113 V C 0.630 176.685 176.094 -0.064 0.000 1.055 113 V CA -0.234 62.025 62.300 -0.068 0.000 1.023 113 V CB 0.992 32.796 31.823 -0.031 0.000 0.992 113 V HN 0.773 nan 8.190 nan 0.000 0.480 114 V N 2.738 122.644 119.914 -0.013 0.000 2.962 114 V HA 0.729 4.849 4.120 -0.000 0.000 0.313 114 V C -0.566 175.568 176.094 0.067 0.000 1.099 114 V CA -0.982 61.334 62.300 0.026 0.000 0.971 114 V CB 2.422 34.275 31.823 0.051 0.000 1.028 114 V HN 0.756 nan 8.190 nan 0.000 0.430 115 N N 3.410 122.144 118.700 0.057 0.000 2.509 115 N HA 0.416 5.155 4.740 -0.000 0.000 0.287 115 N C -0.236 175.304 175.510 0.050 0.000 1.121 115 N CA -0.359 52.719 53.050 0.047 0.000 0.977 115 N CB 0.845 39.351 38.487 0.030 0.000 1.167 115 N HN 1.038 nan 8.380 nan 0.000 0.476 116 N N -0.013 118.706 118.700 0.032 0.000 2.327 116 N HA 0.192 4.932 4.740 -0.000 0.000 0.257 116 N C 0.729 176.244 175.510 0.008 0.000 1.281 116 N CA -0.277 52.780 53.050 0.012 0.000 0.942 116 N CB -0.024 38.457 38.487 -0.009 0.000 1.199 116 N HN 0.419 nan 8.380 nan 0.000 0.532 117 A N -0.285 122.533 122.820 -0.003 0.000 1.940 117 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 117 A C 2.044 179.630 177.584 0.003 0.000 1.176 117 A CA 2.252 54.288 52.037 -0.000 0.000 0.631 117 A CB -1.425 17.571 19.000 -0.007 0.000 0.814 117 A HN 0.907 nan 8.150 nan 0.000 0.446 118 A N -1.995 120.826 122.820 0.000 0.000 2.235 118 A HA 0.391 4.711 4.320 -0.000 0.000 0.208 118 A C 1.820 179.407 177.584 0.005 0.000 1.172 118 A CA 1.260 53.298 52.037 0.002 0.000 0.786 118 A CB -0.948 18.052 19.000 -0.000 0.000 0.804 118 A HN 1.943 nan 8.150 nan 0.000 0.479 119 G N -1.846 106.959 108.800 0.008 0.000 2.141 119 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.242 119 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.242 119 G C 0.086 174.993 174.900 0.011 0.000 0.982 119 G CA 0.107 45.214 45.100 0.011 0.000 0.662 119 G HN 0.832 nan 8.290 nan 0.000 0.527 120 V N 1.651 121.572 119.914 0.011 0.000 2.481 120 V HA 0.537 4.657 4.120 -0.000 0.000 0.286 120 V C -1.681 174.426 176.094 0.022 0.000 1.042 120 V CA -1.804 60.503 62.300 0.013 0.000 0.928 120 V CB 1.677 33.505 31.823 0.008 0.000 0.986 120 V HN 0.126 nan 8.190 nan 0.000 0.462 121 P HA 0.316 nan 4.420 nan 0.000 0.275 121 P C -0.611 176.724 177.300 0.058 0.000 1.227 121 P CA -0.170 62.954 63.100 0.039 0.000 0.781 121 P CB 0.518 32.236 31.700 0.030 0.000 0.906 122 M N 1.664 121.321 119.600 0.095 0.000 2.478 122 M HA 0.558 5.038 4.480 -0.000 0.000 0.327 122 M C 0.525 176.950 176.300 0.209 0.000 1.187 122 M CA -0.911 54.477 55.300 0.146 0.000 1.022 122 M CB 1.670 34.368 32.600 0.163 0.000 1.629 122 M HN 0.292 nan 8.290 nan 0.000 0.461 123 A N 2.513 125.511 122.820 0.297 0.000 2.386 123 A HA 0.496 4.816 4.320 -0.000 0.000 0.248 123 A C -2.419 175.388 177.584 0.371 0.000 1.082 123 A CA -1.274 50.957 52.037 0.323 0.000 0.789 123 A CB -0.741 18.485 19.000 0.378 0.000 1.025 123 A HN 0.439 nan 8.150 nan 0.000 0.490 124 P HA 0.082 nan 4.420 nan 0.000 0.261 124 P C -0.566 176.826 177.300 0.154 0.000 1.173 124 P CA 1.110 64.282 63.100 0.120 0.000 0.760 124 P CB 0.148 31.883 31.700 0.059 0.000 0.783 125 H N 1.634 120.626 119.070 -0.129 0.000 3.042 125 H HA 0.531 5.087 4.556 -0.000 0.000 0.346 125 H C -1.417 173.770 175.328 -0.236 0.000 1.294 125 H CA -1.028 54.773 56.048 -0.412 0.000 1.141 125 H CB 0.769 30.010 29.762 -0.867 0.000 1.872 125 H HN 0.162 nan 8.280 nan 0.000 0.541 126 I N 2.194 122.638 120.570 -0.211 0.000 2.406 126 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 126 I C -0.365 175.751 176.117 -0.001 0.000 0.999 126 I CA -0.865 60.362 61.300 -0.122 0.000 1.124 126 I CB 1.670 39.587 38.000 -0.138 0.000 1.289 126 I HN 0.389 nan 8.210 nan 0.000 0.441 127 N N 7.435 126.218 118.700 0.138 0.000 2.499 127 N HA 0.547 5.287 4.740 -0.000 0.000 0.281 127 N C -0.740 174.876 175.510 0.177 0.000 1.098 127 N CA -0.133 53.048 53.050 0.219 0.000 0.979 127 N CB 2.235 40.921 38.487 0.332 0.000 1.121 127 N HN 0.436 nan 8.380 nan 0.000 0.466 128 I N 0.648 121.327 120.570 0.182 0.000 2.608 128 I HA 0.222 4.392 4.170 -0.000 0.000 0.295 128 I C -0.302 175.924 176.117 0.181 0.000 1.049 128 I CA -0.583 60.781 61.300 0.107 0.000 1.063 128 I CB 2.011 40.022 38.000 0.018 0.000 1.248 128 I HN 0.235 nan 8.210 nan 0.000 0.424 129 S N 5.695 121.441 115.700 0.078 0.000 2.519 129 S HA 0.591 5.061 4.470 -0.000 0.000 0.309 129 S C -0.913 173.534 174.600 -0.254 0.000 1.100 129 S CA -0.447 57.736 58.200 -0.029 0.000 1.059 129 S CB 1.716 64.954 63.200 0.063 0.000 1.008 129 S HN 0.385 nan 8.310 nan 0.000 0.478 130 L N 4.215 125.200 121.223 -0.397 0.000 2.322 130 L HA 0.781 5.121 4.340 -0.000 0.000 0.281 130 L C -1.759 174.803 176.870 -0.513 0.000 1.014 130 L CA -0.184 54.460 54.840 -0.328 0.000 0.815 130 L CB 0.337 42.290 42.059 -0.178 0.000 1.247 130 L HN 0.530 nan 8.230 nan 0.000 0.421 131 F N 3.948 123.922 119.950 0.041 0.000 2.577 131 F HA 0.947 5.474 4.527 -0.001 0.000 0.318 131 F C 0.219 176.066 175.800 0.078 0.000 1.065 131 F CA -0.161 57.899 58.000 0.099 0.000 0.929 131 F CB 2.098 41.240 39.000 0.238 0.000 1.237 131 F HN 0.746 nan 8.300 nan 0.000 0.468 132 A N 1.379 124.326 122.820 0.211 0.000 2.549 132 A HA 0.526 4.845 4.320 -0.000 0.000 0.297 132 A C -1.106 176.499 177.584 0.034 0.000 0.983 132 A CA -1.249 50.844 52.037 0.095 0.000 0.654 132 A CB 1.007 20.040 19.000 0.055 0.000 1.319 132 A HN 0.906 nan 8.150 nan 0.000 0.428 133 R N 0.663 121.155 120.500 -0.014 0.000 2.640 133 R HA 0.430 4.770 4.340 -0.000 0.000 0.270 133 R C 0.946 177.237 176.300 -0.016 0.000 1.024 133 R CA 0.986 57.066 56.100 -0.033 0.000 1.085 133 R CB 0.189 30.447 30.300 -0.070 0.000 0.963 133 R HN 2.602 nan 8.270 nan 0.000 0.426 134 G N 2.383 111.174 108.800 -0.015 0.000 2.199 134 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 134 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 134 G C 0.080 174.965 174.900 -0.026 0.000 0.982 134 G CA 0.206 45.296 45.100 -0.016 0.000 0.632 134 G HN 0.593 nan 8.290 nan 0.000 0.529 135 I N 1.926 122.481 120.570 -0.024 0.000 2.359 135 I HA 0.270 4.440 4.170 -0.000 0.000 0.284 135 I C 1.022 177.124 176.117 -0.026 0.000 1.018 135 I CA -0.981 60.287 61.300 -0.053 0.000 1.173 135 I CB 1.214 39.167 38.000 -0.078 0.000 1.326 135 I HN -0.048 nan 8.210 nan 0.000 0.462 136 N N 5.390 124.067 118.700 -0.040 0.000 2.166 136 N HA -0.007 4.733 4.740 -0.000 0.000 0.186 136 N C 0.317 175.824 175.510 -0.005 0.000 1.019 136 N CA 1.341 54.380 53.050 -0.018 0.000 0.856 136 N CB 0.530 39.000 38.487 -0.029 0.000 0.993 136 N HN 0.507 nan 8.380 nan 0.000 0.426 137 I N 1.547 122.081 120.570 -0.060 0.000 2.569 137 I HA 0.078 4.248 4.170 -0.000 0.000 0.290 137 I C -0.266 175.711 176.117 -0.233 0.000 1.088 137 I CA -0.904 60.342 61.300 -0.090 0.000 1.047 137 I CB 1.401 39.310 38.000 -0.150 0.000 1.237 137 I HN 0.138 nan 8.210 nan 0.000 0.421 138 H N 6.684 125.582 119.070 -0.287 0.000 2.998 138 H HA 0.150 4.706 4.556 -0.000 0.000 0.353 138 H C -1.379 173.557 175.328 -0.653 0.000 1.099 138 H CA -0.085 55.592 56.048 -0.620 0.000 1.393 138 H CB 0.422 29.459 29.762 -1.208 0.000 1.343 138 H HN 0.485 nan 8.280 nan 0.000 0.609 139 L N 2.764 123.598 121.223 -0.648 0.000 2.317 139 L HA 0.261 4.601 4.340 -0.000 0.000 0.281 139 L C 0.197 176.843 176.870 -0.373 0.000 1.024 139 L CA -0.710 53.752 54.840 -0.630 0.000 0.810 139 L CB 1.253 42.766 42.059 -0.909 0.000 1.240 139 L HN 0.579 nan 8.230 nan 0.000 0.427 140 H N 1.238 120.321 119.070 0.023 0.000 2.457 140 H HA 0.520 5.076 4.556 -0.000 0.000 0.335 140 H C -0.411 175.197 175.328 0.467 0.000 1.115 140 H CA -0.194 56.014 56.048 0.267 0.000 1.219 140 H CB 2.349 32.314 29.762 0.339 0.000 1.471 140 H HN 0.521 nan 8.280 nan 0.000 0.491 141 T N 1.965 116.866 114.554 0.578 0.000 2.681 141 T HA 0.536 4.885 4.350 -0.000 0.000 0.296 141 T C -0.925 174.046 174.700 0.451 0.000 1.157 141 T CA -0.747 61.629 62.100 0.458 0.000 1.025 141 T CB 1.917 70.964 68.868 0.298 0.000 1.441 141 T HN 0.598 nan 8.240 nan 0.000 0.504 142 R N 0.810 121.534 120.500 0.372 0.000 2.725 142 R HA 0.615 4.955 4.340 -0.000 0.000 0.277 142 R C -1.429 174.762 176.300 -0.181 0.000 0.987 142 R CA -0.822 55.354 56.100 0.127 0.000 0.901 142 R CB 2.118 32.498 30.300 0.133 0.000 1.207 142 R HN 0.550 nan 8.270 nan 0.000 0.463 143 L N 2.931 123.855 121.223 -0.499 0.000 2.296 143 L HA 0.514 4.854 4.340 -0.000 0.000 0.286 143 L C -1.515 174.866 176.870 -0.815 0.000 1.023 143 L CA -0.480 53.801 54.840 -0.931 0.000 0.812 143 L CB 0.635 42.079 42.059 -1.025 0.000 1.223 143 L HN 0.559 nan 8.230 nan 0.000 0.421 144 Y N 3.445 123.362 120.300 -0.638 0.000 2.621 144 Y HA 0.554 5.104 4.550 -0.000 0.000 0.334 144 Y C -0.733 174.733 175.900 -0.723 0.000 1.074 144 Y CA -0.448 57.350 58.100 -0.504 0.000 1.149 144 Y CB 1.728 40.101 38.460 -0.145 0.000 1.302 144 Y HN 0.348 nan 8.280 nan 0.000 0.501 145 F N 0.940 120.931 119.950 0.068 0.000 2.444 145 F HA 0.216 4.743 4.527 -0.000 0.000 0.342 145 F C 0.928 176.801 175.800 0.122 0.000 1.121 145 F CA -1.209 56.785 58.000 -0.009 0.000 0.997 145 F CB 1.122 40.008 39.000 -0.190 0.000 1.130 145 F HN 0.568 nan 8.300 nan 0.000 0.454 146 D N 0.348 120.947 120.400 0.331 0.000 2.218 146 D HA -0.218 4.422 4.640 -0.000 0.000 0.204 146 D C 0.981 177.412 176.300 0.219 0.000 0.976 146 D CA 1.276 55.417 54.000 0.235 0.000 0.853 146 D CB -0.536 40.387 40.800 0.205 0.000 0.939 146 D HN 0.563 nan 8.370 nan 0.000 0.481 147 D N -0.240 120.333 120.400 0.289 0.000 2.323 147 D HA -0.062 4.578 4.640 -0.000 0.000 0.239 147 D C 0.277 176.669 176.300 0.154 0.000 1.129 147 D CA 0.067 54.189 54.000 0.203 0.000 0.865 147 D CB -0.221 40.711 40.800 0.219 0.000 0.913 147 D HN 0.145 nan 8.370 nan 0.000 0.517 148 E N -0.131 120.169 120.200 0.167 0.000 3.157 148 E HA 0.308 4.658 4.350 -0.000 0.000 0.203 148 E C 1.112 177.771 176.600 0.099 0.000 0.982 148 E CA -0.217 56.260 56.400 0.129 0.000 1.217 148 E CB 0.937 30.741 29.700 0.174 0.000 1.123 148 E HN 0.267 nan 8.360 nan 0.000 0.457 149 A N 0.859 123.726 122.820 0.078 0.000 1.903 149 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 149 A C 2.092 179.696 177.584 0.032 0.000 1.191 149 A CA 1.698 53.764 52.037 0.048 0.000 0.638 149 A CB -0.302 18.721 19.000 0.039 0.000 0.823 149 A HN 0.289 nan 8.150 nan 0.000 0.451 150 Q N -0.948 118.871 119.800 0.033 0.000 2.077 150 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 150 Q C 2.493 178.507 176.000 0.024 0.000 0.989 150 Q CA 1.732 57.549 55.803 0.023 0.000 0.853 150 Q CB -0.426 28.324 28.738 0.020 0.000 0.907 150 Q HN 0.724 nan 8.270 nan 0.000 0.418 151 A N 1.446 124.290 122.820 0.041 0.000 1.873 151 A HA -0.206 4.113 4.320 -0.000 0.000 0.215 151 A C 1.772 179.379 177.584 0.038 0.000 1.186 151 A CA 1.529 53.597 52.037 0.051 0.000 0.616 151 A CB -0.566 18.483 19.000 0.082 0.000 0.823 151 A HN 0.311 nan 8.150 nan 0.000 0.442 152 N N 0.901 119.618 118.700 0.029 0.000 2.094 152 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 152 N C 1.815 177.278 175.510 -0.078 0.000 1.023 152 N CA 1.755 54.770 53.050 -0.060 0.000 0.857 152 N CB -0.728 37.714 38.487 -0.074 0.000 1.013 152 N HN 0.485 nan 8.380 nan 0.000 0.426 153 A N 1.081 123.879 122.820 -0.035 0.000 1.978 153 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 153 A C 1.908 179.474 177.584 -0.029 0.000 1.170 153 A CA 1.413 53.430 52.037 -0.032 0.000 0.636 153 A CB -0.104 18.887 19.000 -0.014 0.000 0.810 153 A HN 0.108 nan 8.150 nan 0.000 0.448 154 K N -1.101 119.289 120.400 -0.017 0.000 2.367 154 K HA 0.101 4.421 4.320 -0.000 0.000 0.194 154 K C 0.441 177.035 176.600 -0.010 0.000 1.027 154 K CA -0.081 56.201 56.287 -0.009 0.000 1.075 154 K CB -1.104 31.399 32.500 0.004 0.000 0.845 154 K HN 0.436 nan 8.250 nan 0.000 0.529 155 C N 4.951 124.237 119.300 -0.022 0.000 2.592 155 C HA 0.052 4.512 4.460 -0.000 0.000 0.408 155 C C -0.666 174.308 174.990 -0.027 0.000 1.436 155 C CA -1.417 57.594 59.018 -0.011 0.000 1.595 155 C CB 0.302 28.023 27.740 -0.032 0.000 2.487 155 C HN 0.298 nan 8.230 nan 0.000 0.610 156 P HA -0.079 nan 4.420 nan 0.000 0.223 156 P C 1.411 178.691 177.300 -0.033 0.000 1.151 156 P CA 1.311 64.399 63.100 -0.020 0.000 0.787 156 P CB 0.127 31.819 31.700 -0.015 0.000 0.788 157 V N -0.144 119.743 119.914 -0.046 0.000 2.331 157 V HA -0.128 3.992 4.120 -0.000 0.000 0.242 157 V C 2.590 178.673 176.094 -0.019 0.000 1.034 157 V CA 1.003 63.260 62.300 -0.072 0.000 1.027 157 V CB -1.169 30.562 31.823 -0.153 0.000 0.667 157 V HN -0.015 nan 8.190 nan 0.000 0.457 158 L N 0.856 122.042 121.223 -0.062 0.000 2.127 158 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 158 L C 2.074 178.914 176.870 -0.049 0.000 1.089 158 L CA 1.820 56.591 54.840 -0.115 0.000 0.757 158 L CB -1.017 40.825 42.059 -0.362 0.000 0.899 158 L HN 0.382 nan 8.230 nan 0.000 0.434 159 N N -0.948 117.726 118.700 -0.042 0.000 2.512 159 N HA -0.061 4.678 4.740 -0.000 0.000 0.183 159 N C 1.662 177.174 175.510 0.003 0.000 1.073 159 N CA 0.573 53.609 53.050 -0.022 0.000 0.911 159 N CB 0.117 38.589 38.487 -0.025 0.000 0.964 159 N HN 0.396 nan 8.380 nan 0.000 0.447 160 L N 0.729 121.965 121.223 0.022 0.000 2.418 160 L HA 0.153 4.493 4.340 -0.000 0.000 0.218 160 L C 0.619 177.529 176.870 0.066 0.000 1.125 160 L CA 0.228 55.095 54.840 0.044 0.000 0.835 160 L CB 0.097 42.187 42.059 0.052 0.000 0.953 160 L HN 0.014 nan 8.230 nan 0.000 0.454 161 I N 0.375 120.986 120.570 0.069 0.000 2.363 161 I HA -0.034 4.136 4.170 -0.000 0.000 0.292 161 I C 1.277 177.407 176.117 0.023 0.000 1.075 161 I CA -0.027 61.307 61.300 0.057 0.000 1.333 161 I CB 0.859 38.891 38.000 0.053 0.000 1.415 161 I HN 0.190 nan 8.210 nan 0.000 0.502 162 E N 4.439 124.652 120.200 0.021 0.000 2.048 162 E HA -0.208 4.142 4.350 -0.000 0.000 0.202 162 E C 0.263 176.864 176.600 0.000 0.000 1.021 162 E CA 1.200 57.607 56.400 0.010 0.000 0.825 162 E CB 0.054 29.761 29.700 0.011 0.000 0.756 162 E HN 0.585 nan 8.360 nan 0.000 0.454 163 Q N 0.194 119.991 119.800 -0.005 0.000 2.322 163 Q HA 0.120 4.460 4.340 -0.000 0.000 0.256 163 Q C -1.946 174.044 176.000 -0.017 0.000 0.960 163 Q CA -1.698 54.099 55.803 -0.012 0.000 0.934 163 Q CB 1.200 29.929 28.738 -0.015 0.000 1.200 163 Q HN 0.009 nan 8.270 nan 0.000 0.435 164 P HA -0.226 nan 4.420 nan 0.000 0.216 164 P C 0.738 178.024 177.300 -0.024 0.000 1.150 164 P CA 1.457 64.544 63.100 -0.021 0.000 0.843 164 P CB 0.493 32.182 31.700 -0.018 0.000 0.787 165 Q N -0.818 118.968 119.800 -0.023 0.000 2.170 165 Q HA -0.111 4.229 4.340 -0.000 0.000 0.203 165 Q C 2.079 178.058 176.000 -0.034 0.000 0.976 165 Q CA 1.352 57.139 55.803 -0.026 0.000 0.858 165 Q CB -0.737 27.985 28.738 -0.026 0.000 0.907 165 Q HN 0.316 nan 8.270 nan 0.000 0.433 166 R N 0.222 120.700 120.500 -0.037 0.000 2.148 166 R HA 0.058 4.398 4.340 -0.000 0.000 0.223 166 R C 2.136 178.406 176.300 -0.051 0.000 1.088 166 R CA 0.740 56.808 56.100 -0.052 0.000 0.985 166 R CB -0.110 30.156 30.300 -0.056 0.000 0.880 166 R HN 0.249 nan 8.270 nan 0.000 0.451 167 R N 1.110 121.587 120.500 -0.038 0.000 2.096 167 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 167 R C 1.920 178.205 176.300 -0.025 0.000 1.127 167 R CA 1.417 57.494 56.100 -0.038 0.000 0.968 167 R CB -0.130 30.139 30.300 -0.053 0.000 0.861 167 R HN 0.388 nan 8.270 nan 0.000 0.440 168 E N 0.033 120.222 120.200 -0.018 0.000 2.265 168 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 168 E C 1.835 178.451 176.600 0.028 0.000 0.996 168 E CA 1.530 57.933 56.400 0.005 0.000 0.832 168 E CB -0.190 29.509 29.700 -0.002 0.000 0.756 168 E HN 0.475 nan 8.360 nan 0.000 0.491 169 T N -0.401 114.153 114.554 -0.001 0.000 2.929 169 T HA -0.082 4.268 4.350 -0.000 0.000 0.271 169 T C 1.778 176.551 174.700 0.123 0.000 1.085 169 T CA 0.654 62.745 62.100 -0.015 0.000 1.125 169 T CB -0.195 68.609 68.868 -0.106 0.000 0.874 169 T HN 0.124 nan 8.240 nan 0.000 0.494 170 L N 0.066 121.402 121.223 0.188 0.000 2.591 170 L HA 0.419 4.759 4.340 -0.000 0.000 0.228 170 L C 0.470 177.560 176.870 0.366 0.000 1.133 170 L CA -0.021 55.044 54.840 0.376 0.000 0.880 170 L CB -0.201 42.022 42.059 0.275 0.000 1.033 170 L HN 0.291 nan 8.230 nan 0.000 0.450 171 I N 0.957 121.692 120.570 0.275 0.000 2.312 171 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 171 I C 0.724 176.996 176.117 0.259 0.000 1.031 171 I CA -0.302 61.113 61.300 0.191 0.000 1.293 171 I CB 1.160 39.230 38.000 0.117 0.000 1.403 171 I HN -0.038 nan 8.210 nan 0.000 0.484 172 A N 5.408 128.324 122.820 0.160 0.000 2.388 172 A HA 0.609 4.929 4.320 -0.000 0.000 0.257 172 A C 0.363 178.129 177.584 0.304 0.000 1.095 172 A CA -0.478 51.719 52.037 0.266 0.000 0.791 172 A CB 0.237 19.280 19.000 0.072 0.000 1.029 172 A HN 0.727 nan 8.150 nan 0.000 0.489 173 K N 2.553 123.120 120.400 0.279 0.000 2.234 173 K HA 0.463 4.783 4.320 -0.000 0.000 0.277 173 K C 0.206 176.916 176.600 0.184 0.000 1.038 173 K CA -0.558 55.856 56.287 0.212 0.000 0.888 173 K CB 0.459 33.032 32.500 0.121 0.000 1.091 173 K HN 0.935 nan 8.250 nan 0.000 0.467 174 R N 1.054 121.626 120.500 0.119 0.000 2.623 174 R HA 0.405 4.745 4.340 -0.000 0.000 0.271 174 R C 0.247 176.462 176.300 -0.142 0.000 1.043 174 R CA 0.855 56.831 56.100 -0.207 0.000 1.083 174 R CB -0.153 29.981 30.300 -0.277 0.000 0.974 174 R HN 1.057 nan 8.270 nan 0.000 0.436 175 C N 0.111 119.286 119.300 -0.209 0.000 3.230 175 C HA 0.657 5.117 4.460 -0.000 0.000 0.376 175 C C -1.257 173.655 174.990 -0.129 0.000 1.956 175 C CA -0.945 58.002 59.018 -0.117 0.000 1.141 175 C CB 1.297 28.999 27.740 -0.062 0.000 2.302 175 C HN 0.909 nan 8.230 nan 0.000 0.422 176 E N -0.321 119.834 120.200 -0.076 0.000 2.321 176 E HA 0.668 5.018 4.350 -0.000 0.000 0.278 176 E C -1.943 174.637 176.600 -0.033 0.000 0.902 176 E CA -0.406 55.960 56.400 -0.057 0.000 0.758 176 E CB 2.407 32.078 29.700 -0.047 0.000 1.213 176 E HN 0.657 nan 8.360 nan 0.000 0.426 177 V N 4.521 124.423 119.914 -0.021 0.000 2.407 177 V HA 0.231 4.351 4.120 -0.000 0.000 0.291 177 V C -0.658 175.440 176.094 0.006 0.000 1.018 177 V CA -0.585 61.711 62.300 -0.007 0.000 0.842 177 V CB 1.621 33.442 31.823 -0.003 0.000 0.996 177 V HN 0.928 nan 8.190 nan 0.000 0.426 178 D N 4.133 124.537 120.400 0.006 0.000 2.723 178 D HA -0.195 4.445 4.640 -0.000 0.000 0.236 178 D C 1.321 177.625 176.300 0.007 0.000 1.138 178 D CA 1.352 55.359 54.000 0.011 0.000 0.676 178 D CB -1.078 39.735 40.800 0.023 0.000 1.069 178 D HN 1.398 nan 8.370 nan 0.000 0.430 179 G N -0.125 108.674 108.800 -0.002 0.000 2.180 179 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.263 179 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.263 179 G C 0.330 175.227 174.900 -0.006 0.000 0.989 179 G CA 1.352 46.448 45.100 -0.007 0.000 0.692 179 G HN 0.732 nan 8.290 nan 0.000 0.526 180 K N 0.588 120.988 120.400 0.001 0.000 2.110 180 K HA 0.645 4.964 4.320 -0.000 0.000 0.263 180 K C 0.373 176.968 176.600 -0.007 0.000 0.975 180 K CA -0.236 56.058 56.287 0.012 0.000 0.895 180 K CB 0.884 33.408 32.500 0.039 0.000 1.060 180 K HN -0.010 nan 8.250 nan 0.000 0.448 181 T N 2.632 117.183 114.554 -0.005 0.000 2.817 181 T HA 0.441 4.791 4.350 -0.000 0.000 0.295 181 T C -0.349 174.334 174.700 -0.029 0.000 0.958 181 T CA 0.091 62.160 62.100 -0.051 0.000 1.157 181 T CB 0.385 69.234 68.868 -0.031 0.000 0.898 181 T HN 0.670 nan 8.240 nan 0.000 0.536 182 A N 3.410 126.159 122.820 -0.118 0.000 2.485 182 A HA 0.862 5.182 4.320 -0.000 0.000 0.292 182 A C -1.751 175.741 177.584 -0.154 0.000 1.147 182 A CA -0.904 51.110 52.037 -0.037 0.000 0.750 182 A CB 1.402 20.387 19.000 -0.024 0.000 1.331 182 A HN 0.737 nan 8.150 nan 0.000 0.419 183 Y N -0.498 119.844 120.300 0.070 0.000 2.470 183 Y HA 0.608 5.158 4.550 -0.000 0.000 0.341 183 Y C 0.050 175.980 175.900 0.050 0.000 1.021 183 Y CA -0.488 57.675 58.100 0.105 0.000 1.025 183 Y CB 2.063 40.648 38.460 0.209 0.000 1.266 183 Y HN 0.790 nan 8.280 nan 0.000 0.448 184 R N 3.093 123.713 120.500 0.201 0.000 2.338 184 R HA 0.585 4.924 4.340 -0.000 0.000 0.317 184 R C -2.077 174.350 176.300 0.211 0.000 0.968 184 R CA -0.547 55.609 56.100 0.093 0.000 0.849 184 R CB 0.727 31.042 30.300 0.024 0.000 1.128 184 R HN 0.655 nan 8.270 nan 0.000 0.448 185 F N 4.691 124.639 119.950 -0.002 0.000 2.646 185 F HA 0.345 4.871 4.527 -0.000 0.000 0.364 185 F C -1.156 174.735 175.800 0.153 0.000 1.137 185 F CA -0.959 57.106 58.000 0.107 0.000 1.085 185 F CB 1.008 40.125 39.000 0.196 0.000 1.331 185 F HN 0.509 nan 8.300 nan 0.000 0.472 186 D N 6.279 126.536 120.400 -0.238 0.000 2.210 186 D HA 0.405 5.045 4.640 -0.000 0.000 0.249 186 D C 0.041 176.129 176.300 -0.353 0.000 1.062 186 D CA 0.153 54.075 54.000 -0.131 0.000 0.891 186 D CB 2.299 43.139 40.800 0.068 0.000 1.186 186 D HN 0.392 nan 8.370 nan 0.000 0.432 187 I N 1.804 122.316 120.570 -0.096 0.000 2.441 187 I HA 0.307 4.477 4.170 -0.000 0.000 0.295 187 I C 0.355 176.530 176.117 0.096 0.000 0.994 187 I CA -0.717 60.530 61.300 -0.087 0.000 1.144 187 I CB 1.458 39.508 38.000 0.083 0.000 1.314 187 I HN -0.028 nan 8.210 nan 0.000 0.445 188 R N 6.163 126.696 120.500 0.055 0.000 2.320 188 R HA 0.449 4.789 4.340 -0.000 0.000 0.319 188 R C 0.641 177.040 176.300 0.166 0.000 0.969 188 R CA -0.479 55.689 56.100 0.114 0.000 0.857 188 R CB 1.630 31.937 30.300 0.012 0.000 1.160 188 R HN 0.663 nan 8.270 nan 0.000 0.491 189 I N 0.749 121.447 120.570 0.213 0.000 2.252 189 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 189 I C 0.993 177.229 176.117 0.198 0.000 1.102 189 I CA 1.423 62.876 61.300 0.255 0.000 1.385 189 I CB 0.074 38.130 38.000 0.093 0.000 1.064 189 I HN 0.500 nan 8.210 nan 0.000 0.414 190 Q N -0.474 119.390 119.800 0.107 0.000 2.416 190 Q HA 0.473 4.813 4.340 -0.000 0.000 0.281 190 Q C -0.224 175.790 176.000 0.023 0.000 1.067 190 Q CA 0.088 55.927 55.803 0.060 0.000 0.809 190 Q CB 2.345 31.104 28.738 0.035 0.000 1.418 190 Q HN 0.312 nan 8.270 nan 0.000 0.411 191 G N 2.004 110.808 108.800 0.006 0.000 2.499 191 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.232 191 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.232 191 G C -0.699 174.182 174.900 -0.031 0.000 1.251 191 G CA -0.066 45.024 45.100 -0.017 0.000 0.917 191 G HN 0.698 nan 8.290 nan 0.000 0.580 192 E N 1.757 121.928 120.200 -0.048 0.000 2.606 192 E HA 0.347 4.697 4.350 -0.000 0.000 0.248 192 E C 1.343 177.899 176.600 -0.073 0.000 1.005 192 E CA 1.335 57.698 56.400 -0.061 0.000 0.946 192 E CB -0.508 29.148 29.700 -0.073 0.000 0.928 192 E HN 2.243 nan 8.360 nan 0.000 0.494 193 G N 4.006 112.765 108.800 -0.069 0.000 2.221 193 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.265 193 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.265 193 G C 0.103 174.948 174.900 -0.091 0.000 1.041 193 G CA 0.534 45.584 45.100 -0.082 0.000 0.807 193 G HN 0.669 nan 8.290 nan 0.000 0.502 194 E N 0.664 120.820 120.200 -0.074 0.000 2.465 194 E HA 0.254 4.604 4.350 -0.000 0.000 0.260 194 E C 0.712 177.208 176.600 -0.174 0.000 0.980 194 E CA 0.346 56.704 56.400 -0.070 0.000 0.927 194 E CB 0.266 29.951 29.700 -0.026 0.000 0.934 194 E HN 0.248 nan 8.360 nan 0.000 0.459 195 T N 3.251 117.632 114.554 -0.288 0.000 2.919 195 T HA 0.076 4.425 4.350 -0.000 0.000 0.302 195 T C -0.036 174.144 174.700 -0.866 0.000 1.031 195 T CA -0.668 61.105 62.100 -0.544 0.000 1.127 195 T CB 0.950 69.420 68.868 -0.663 0.000 0.952 195 T HN 0.265 nan 8.240 nan 0.000 0.540 196 V N 4.119 123.660 119.914 -0.623 0.000 2.655 196 V HA 0.202 4.322 4.120 -0.000 0.000 0.300 196 V C -0.313 175.205 176.094 -0.958 0.000 1.044 196 V CA 0.434 62.362 62.300 -0.620 0.000 1.095 196 V CB -0.364 31.187 31.823 -0.453 0.000 0.952 196 V HN 0.635 nan 8.190 nan 0.000 0.485 197 F N 4.214 123.937 119.950 -0.379 0.000 2.551 197 F HA 0.694 5.221 4.527 -0.000 0.000 0.316 197 F C -0.250 175.361 175.800 -0.314 0.000 1.089 197 F CA -0.861 56.956 58.000 -0.306 0.000 0.915 197 F CB 1.504 40.424 39.000 -0.132 0.000 1.186 197 F HN 0.239 nan 8.300 nan 0.000 0.456 198 F N 0.527 120.682 119.950 0.341 0.000 2.509 198 F HA 0.519 5.046 4.527 -0.000 0.000 0.334 198 F C -0.223 175.676 175.800 0.164 0.000 1.060 198 F CA -0.939 57.219 58.000 0.263 0.000 0.997 198 F CB 1.198 40.418 39.000 0.366 0.000 1.271 198 F HN 0.286 nan 8.300 nan 0.000 0.488 199 D N 0.455 121.060 120.400 0.341 0.000 2.787 199 D HA 0.570 5.210 4.640 -0.000 0.000 0.246 199 D C -1.268 175.090 176.300 0.096 0.000 1.150 199 D CA -0.231 53.799 54.000 0.051 0.000 0.864 199 D CB 1.221 42.046 40.800 0.042 0.000 1.481 199 D HN 0.274 nan 8.370 nan 0.000 0.509 200 F N 0.000 119.955 119.950 0.008 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 200 F CB 0.000 38.936 39.000 -0.107 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574