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 3pck_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 0.000 177.302 177.300 0.003 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 1.346 121.918 120.570 0.003 0.000 2.441 2 I HA 0.241 4.410 4.170 -0.001 0.000 0.287 2 I C 0.318 176.437 176.117 0.003 0.000 1.049 2 I CA 0.006 61.308 61.300 0.003 0.000 1.381 2 I CB 0.389 38.391 38.000 0.004 0.000 1.409 2 I HN 0.278 nan 8.210 nan 0.000 0.523 3 E N 5.856 126.058 120.200 0.003 0.000 2.210 3 E HA 0.451 4.800 4.350 -0.001 0.000 0.266 3 E C -0.717 175.885 176.600 0.003 0.000 0.883 3 E CA -0.903 55.498 56.400 0.003 0.000 0.761 3 E CB 2.846 32.547 29.700 0.002 0.000 1.156 3 E HN 0.214 nan 8.360 nan 0.000 0.412 4 L N 1.350 122.574 121.223 0.003 0.000 2.657 4 L HA 0.386 4.726 4.340 -0.001 0.000 0.240 4 L C 0.358 177.230 176.870 0.002 0.000 1.151 4 L CA -0.623 54.219 54.840 0.003 0.000 0.831 4 L CB 0.244 42.305 42.059 0.004 0.000 1.539 4 L HN 0.438 nan 8.230 nan 0.000 0.511 5 L N 1.714 122.938 121.223 0.002 0.000 2.439 5 L HA 0.234 4.574 4.340 -0.001 0.000 0.269 5 L C -1.866 175.005 176.870 0.002 0.000 1.179 5 L CA -1.620 53.221 54.840 0.001 0.000 0.828 5 L CB -0.040 42.020 42.059 0.001 0.000 1.106 5 L HN 0.472 nan 8.230 nan 0.000 0.467 6 P HA 0.132 nan 4.420 nan 0.000 0.279 6 P C -0.679 176.623 177.300 0.003 0.000 1.239 6 P CA -0.542 62.559 63.100 0.002 0.000 0.789 6 P CB 0.718 32.418 31.700 0.001 0.000 0.933 7 E N 1.223 121.426 120.200 0.005 0.000 2.392 7 E HA 0.070 4.420 4.350 -0.001 0.000 0.264 7 E C -0.452 176.153 176.600 0.008 0.000 1.024 7 E CA -0.151 56.254 56.400 0.008 0.000 0.903 7 E CB 0.419 30.126 29.700 0.013 0.000 0.963 7 E HN 0.350 nan 8.360 nan 0.000 0.432 8 T N 6.114 120.674 114.554 0.009 0.000 2.902 8 T HA 0.120 4.470 4.350 -0.001 0.000 0.301 8 T C -2.181 172.527 174.700 0.014 0.000 1.012 8 T CA -0.924 61.181 62.100 0.009 0.000 1.151 8 T CB 0.487 69.359 68.868 0.007 0.000 0.946 8 T HN 0.401 nan 8.240 nan 0.000 0.542 9 P HA 0.237 nan 4.420 nan 0.000 0.271 9 P C -0.189 177.122 177.300 0.019 0.000 1.216 9 P CA -0.389 62.717 63.100 0.009 0.000 0.776 9 P CB 0.577 32.278 31.700 0.002 0.000 0.881 10 S N 1.839 117.554 115.700 0.025 0.000 2.614 10 S HA 0.274 4.744 4.470 -0.001 0.000 0.265 10 S C -0.581 174.037 174.600 0.030 0.000 1.303 10 S CA -0.327 57.902 58.200 0.048 0.000 1.000 10 S CB -0.038 63.192 63.200 0.050 0.000 0.935 10 S HN 0.318 nan 8.310 nan 0.000 0.551 11 Q N 1.158 120.983 119.800 0.041 0.000 2.377 11 Q HA 0.235 4.574 4.340 -0.001 0.000 0.279 11 Q C -0.550 175.475 176.000 0.042 0.000 1.049 11 Q CA -0.595 55.223 55.803 0.025 0.000 0.825 11 Q CB 1.528 30.272 28.738 0.011 0.000 1.401 11 Q HN 0.782 nan 8.270 nan 0.000 0.404 12 T N -0.082 114.488 114.554 0.026 0.000 2.906 12 T HA 0.162 4.512 4.350 -0.001 0.000 0.320 12 T C 1.119 175.836 174.700 0.028 0.000 1.088 12 T CA 0.849 62.971 62.100 0.036 0.000 1.120 12 T CB 0.497 69.368 68.868 0.004 0.000 1.000 12 T HN 0.639 nan 8.240 nan 0.000 0.550 13 A N 3.171 126.018 122.820 0.046 0.000 2.119 13 A HA 0.501 4.821 4.320 -0.001 0.000 0.216 13 A C 1.458 179.004 177.584 -0.064 0.000 1.152 13 A CA 0.906 52.930 52.037 -0.023 0.000 0.708 13 A CB -1.363 17.620 19.000 -0.029 0.000 0.805 13 A HN 1.986 nan 8.150 nan 0.000 0.460 14 G N -0.884 107.882 108.800 -0.057 0.000 2.829 14 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.628 14 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.628 14 G C -1.216 173.576 174.900 -0.180 0.000 1.412 14 G CA -0.147 44.885 45.100 -0.113 0.000 0.864 14 G HN 0.206 nan 8.290 nan 0.000 0.544 15 P HA 0.003 nan 4.420 nan 0.000 0.225 15 P C 0.608 177.667 177.300 -0.401 0.000 1.156 15 P CA 1.415 64.240 63.100 -0.459 0.000 0.787 15 P CB 0.029 31.265 31.700 -0.774 0.000 0.802 16 Y N -1.026 119.274 120.300 0.000 0.000 2.625 16 Y HA 0.158 4.708 4.550 -0.001 0.000 0.285 16 Y C 2.224 178.092 175.900 -0.054 0.000 1.168 16 Y CA -0.878 57.235 58.100 0.022 0.000 1.250 16 Y CB -1.148 37.313 38.460 0.002 0.000 1.130 16 Y HN -0.234 nan 8.280 nan 0.000 0.526 17 V N 0.215 120.061 119.914 -0.113 0.000 2.439 17 V HA -0.380 3.740 4.120 -0.001 0.000 0.253 17 V C 1.862 177.756 176.094 -0.333 0.000 1.074 17 V CA 2.382 64.499 62.300 -0.306 0.000 1.076 17 V CB -0.251 31.297 31.823 -0.457 0.000 0.664 17 V HN 0.562 nan 8.190 nan 0.000 0.461 18 H N 0.444 119.539 119.070 0.041 0.000 2.352 18 H HA -0.169 4.386 4.556 -0.000 0.000 0.299 18 H C 2.273 177.601 175.328 0.001 0.000 1.097 18 H CA 2.409 58.496 56.048 0.065 0.000 1.311 18 H CB -0.488 29.412 29.762 0.230 0.000 1.377 18 H HN 0.644 nan 8.280 nan 0.000 0.504 19 I N -0.706 119.940 120.570 0.128 0.000 2.248 19 I HA -0.166 4.003 4.170 -0.001 0.000 0.248 19 I C 2.269 178.371 176.117 -0.025 0.000 1.107 19 I CA 2.108 63.436 61.300 0.047 0.000 1.373 19 I CB -0.422 37.600 38.000 0.037 0.000 1.055 19 I HN 0.261 nan 8.210 nan 0.000 0.418 20 G N 1.139 109.894 108.800 -0.075 0.000 2.510 20 G HA2 0.177 4.137 3.960 -0.001 0.000 0.212 20 G HA3 0.177 4.137 3.960 -0.001 0.000 0.212 20 G C 1.503 176.313 174.900 -0.151 0.000 1.151 20 G CA 0.304 45.333 45.100 -0.118 0.000 0.817 20 G HN 0.434 nan 8.290 nan 0.000 0.534 21 L N -0.453 120.636 121.223 -0.224 0.000 2.817 21 L HA 0.502 4.842 4.340 -0.001 0.000 0.248 21 L C 0.941 177.810 176.870 -0.002 0.000 1.133 21 L CA 0.226 54.937 54.840 -0.215 0.000 0.935 21 L CB 0.931 42.562 42.059 -0.713 0.000 1.266 21 L HN 0.196 nan 8.230 nan 0.000 0.535 22 A N -0.188 122.627 122.820 -0.008 0.000 3.453 22 A HA 0.392 4.711 4.320 -0.001 0.000 0.262 22 A C 0.583 178.097 177.584 -0.117 0.000 1.026 22 A CA -0.332 51.675 52.037 -0.050 0.000 0.938 22 A CB 0.088 19.297 19.000 0.348 0.000 1.246 22 A HN 0.062 nan 8.150 nan 0.000 0.546 23 L N 0.521 121.647 121.223 -0.162 0.000 2.010 23 L HA -0.290 4.050 4.340 -0.001 0.000 0.219 23 L C 2.647 179.438 176.870 -0.132 0.000 1.077 23 L CA 2.817 57.587 54.840 -0.117 0.000 0.773 23 L CB -0.582 41.412 42.059 -0.109 0.000 0.892 23 L HN 0.753 nan 8.230 nan 0.000 0.436 24 E N -0.080 119.970 120.200 -0.250 0.000 2.033 24 E HA -0.263 4.087 4.350 -0.001 0.000 0.199 24 E C 2.164 178.681 176.600 -0.138 0.000 1.011 24 E CA 1.553 57.828 56.400 -0.208 0.000 0.815 24 E CB -1.245 28.267 29.700 -0.314 0.000 0.755 24 E HN 0.412 nan 8.360 nan 0.000 0.451 25 A N 1.408 124.125 122.820 -0.172 0.000 1.917 25 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 25 A C 2.483 180.041 177.584 -0.044 0.000 1.182 25 A CA 2.620 54.549 52.037 -0.179 0.000 0.633 25 A CB -1.143 17.727 19.000 -0.215 0.000 0.819 25 A HN 0.417 nan 8.150 nan 0.000 0.448 26 A N -1.726 121.140 122.820 0.076 0.000 2.125 26 A HA 0.327 4.647 4.320 -0.001 0.000 0.219 26 A C 1.925 179.574 177.584 0.108 0.000 1.156 26 A CA 1.501 53.644 52.037 0.176 0.000 0.671 26 A CB -1.122 17.966 19.000 0.147 0.000 0.794 26 A HN 2.109 nan 8.150 nan 0.000 0.459 27 G N -0.871 107.955 108.800 0.043 0.000 2.212 27 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.255 27 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.255 27 G C -0.455 174.448 174.900 0.006 0.000 1.062 27 G CA 0.180 45.294 45.100 0.024 0.000 0.815 27 G HN 0.533 nan 8.290 nan 0.000 0.497 28 N N 0.256 118.951 118.700 -0.010 0.000 2.328 28 N HA 0.653 5.393 4.740 -0.001 0.000 0.299 28 N C -2.482 173.008 175.510 -0.034 0.000 1.179 28 N CA -1.640 51.399 53.050 -0.019 0.000 0.793 28 N CB 1.916 40.393 38.487 -0.017 0.000 1.366 28 N HN 0.081 nan 8.380 nan 0.000 0.493 29 P HA 0.036 nan 4.420 nan 0.000 0.265 29 P C -0.070 177.205 177.300 -0.041 0.000 1.193 29 P CA 0.053 63.134 63.100 -0.032 0.000 0.765 29 P CB 0.137 31.824 31.700 -0.023 0.000 0.823 30 T N 1.221 115.747 114.554 -0.046 0.000 2.862 30 T HA 0.516 4.866 4.350 -0.001 0.000 0.276 30 T C 0.484 175.166 174.700 -0.030 0.000 0.974 30 T CA -0.801 61.268 62.100 -0.053 0.000 0.966 30 T CB 1.218 70.042 68.868 -0.073 0.000 1.072 30 T HN 0.291 nan 8.240 nan 0.000 0.538 31 R N -0.143 120.344 120.500 -0.023 0.000 2.700 31 R HA 0.362 4.702 4.340 -0.001 0.000 0.253 31 R C 0.935 177.238 176.300 0.005 0.000 1.091 31 R CA -0.888 55.207 56.100 -0.008 0.000 1.104 31 R CB 0.388 30.685 30.300 -0.006 0.000 1.202 31 R HN 0.629 nan 8.270 nan 0.000 0.532 32 D N 1.044 121.451 120.400 0.013 0.000 2.116 32 D HA -0.154 4.486 4.640 -0.001 0.000 0.193 32 D C -0.091 176.232 176.300 0.039 0.000 0.998 32 D CA 1.756 55.770 54.000 0.023 0.000 0.836 32 D CB 0.275 41.089 40.800 0.023 0.000 0.951 32 D HN 0.353 nan 8.370 nan 0.000 0.449 33 Q N 0.431 120.260 119.800 0.048 0.000 2.325 33 Q HA 0.358 4.698 4.340 -0.001 0.000 0.270 33 Q C -0.746 175.304 176.000 0.084 0.000 1.020 33 Q CA -0.563 55.289 55.803 0.081 0.000 0.785 33 Q CB 2.370 31.166 28.738 0.098 0.000 1.259 33 Q HN -0.051 nan 8.270 nan 0.000 0.452 34 E N 2.356 122.625 120.200 0.115 0.000 2.266 34 E HA 0.435 4.784 4.350 -0.001 0.000 0.268 34 E C -0.720 176.016 176.600 0.228 0.000 0.879 34 E CA -0.751 55.721 56.400 0.119 0.000 0.762 34 E CB 2.273 32.007 29.700 0.056 0.000 1.199 34 E HN 0.547 nan 8.360 nan 0.000 0.422 35 I N 2.473 123.179 120.570 0.226 0.000 2.291 35 I HA 0.259 4.429 4.170 -0.001 0.000 0.292 35 I C 0.372 176.772 176.117 0.472 0.000 1.064 35 I CA -0.313 61.162 61.300 0.292 0.000 1.269 35 I CB 0.622 38.678 38.000 0.093 0.000 1.418 35 I HN 0.271 nan 8.210 nan 0.000 0.485 36 W N 6.069 127.474 121.300 0.174 0.000 3.564 36 W HA 0.197 4.856 4.660 -0.001 0.000 0.499 36 W C 0.467 177.049 176.519 0.104 0.000 1.284 36 W CA -0.518 56.902 57.345 0.126 0.000 0.898 36 W CB 1.170 30.703 29.460 0.121 0.000 2.588 36 W HN 0.520 nan 8.180 nan 0.000 0.680 37 N N 1.768 120.169 118.700 -0.498 0.000 2.322 37 N HA 0.046 4.786 4.740 -0.001 0.000 0.216 37 N C -0.514 174.972 175.510 -0.039 0.000 1.144 37 N CA 0.084 52.876 53.050 -0.429 0.000 0.830 37 N CB -0.099 37.929 38.487 -0.765 0.000 1.034 37 N HN 0.172 nan 8.380 nan 0.000 0.484 38 R N 0.272 120.807 120.500 0.058 0.000 2.363 38 R HA 0.331 4.671 4.340 -0.001 0.000 0.297 38 R C 0.215 176.551 176.300 0.060 0.000 1.208 38 R CA -0.446 55.724 56.100 0.116 0.000 1.121 38 R CB 0.336 30.690 30.300 0.090 0.000 1.124 38 R HN -0.015 nan 8.270 nan 0.000 0.561 39 L N 1.597 122.830 121.223 0.017 0.000 2.109 39 L HA 0.243 4.582 4.340 -0.001 0.000 0.207 39 L C 0.811 177.596 176.870 -0.142 0.000 1.086 39 L CA 1.306 56.054 54.840 -0.152 0.000 0.760 39 L CB -0.173 41.741 42.059 -0.242 0.000 0.910 39 L HN 0.537 nan 8.230 nan 0.000 0.437 40 A N -0.810 122.072 122.820 0.103 0.000 2.337 40 A HA 0.550 4.870 4.320 -0.001 0.000 0.329 40 A C -0.183 177.508 177.584 0.178 0.000 1.146 40 A CA -0.618 51.544 52.037 0.208 0.000 0.800 40 A CB 0.680 19.769 19.000 0.149 0.000 1.220 40 A HN 0.039 nan 8.150 nan 0.000 0.472 41 K N 2.620 123.130 120.400 0.184 0.000 2.144 41 K HA 0.339 4.659 4.320 -0.001 0.000 0.270 41 K C -1.598 175.154 176.600 0.254 0.000 1.005 41 K CA -1.952 54.431 56.287 0.160 0.000 0.932 41 K CB 1.057 33.618 32.500 0.102 0.000 1.021 41 K HN 0.382 nan 8.250 nan 0.000 0.462 42 P HA -0.269 nan 4.420 nan 0.000 0.219 42 P C 0.346 177.650 177.300 0.006 0.000 1.153 42 P CA 1.624 64.757 63.100 0.055 0.000 0.865 42 P CB 0.016 31.716 31.700 -0.000 0.000 0.788 43 D N -1.281 119.161 120.400 0.070 0.000 2.325 43 D HA 0.136 4.776 4.640 -0.001 0.000 0.234 43 D C 0.185 176.552 176.300 0.113 0.000 1.122 43 D CA -0.299 53.733 54.000 0.053 0.000 0.850 43 D CB -0.106 40.712 40.800 0.032 0.000 0.921 43 D HN 0.022 nan 8.370 nan 0.000 0.513 44 A N 2.121 125.082 122.820 0.234 0.000 2.331 44 A HA 0.471 4.790 4.320 -0.001 0.000 0.283 44 A C -2.248 175.470 177.584 0.223 0.000 1.142 44 A CA -1.283 50.873 52.037 0.198 0.000 0.812 44 A CB 0.475 19.584 19.000 0.182 0.000 1.074 44 A HN 0.105 nan 8.150 nan 0.000 0.497 45 P HA 0.456 nan 4.420 nan 0.000 0.271 45 P C 0.424 177.680 177.300 -0.073 0.000 1.218 45 P CA 1.070 64.171 63.100 0.001 0.000 0.780 45 P CB 0.947 32.617 31.700 -0.051 0.000 0.901 46 G N 1.039 109.811 108.800 -0.047 0.000 2.462 46 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.685 46 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.685 46 G C -1.258 173.643 174.900 0.002 0.000 1.295 46 G CA -0.752 44.285 45.100 -0.106 0.000 0.941 46 G HN 0.697 nan 8.290 nan 0.000 0.554 47 E N 0.381 120.551 120.200 -0.049 0.000 2.105 47 E HA 0.291 4.640 4.350 -0.001 0.000 0.285 47 E C 0.179 176.809 176.600 0.049 0.000 1.055 47 E CA -0.540 55.877 56.400 0.028 0.000 0.843 47 E CB 0.031 29.718 29.700 -0.021 0.000 1.067 47 E HN 0.498 nan 8.360 nan 0.000 0.398 48 H N 5.259 124.323 119.070 -0.011 0.000 2.886 48 H HA 0.187 4.743 4.556 -0.000 0.000 0.329 48 H C 0.339 175.701 175.328 0.056 0.000 1.044 48 H CA 0.228 56.294 56.048 0.031 0.000 1.456 48 H CB 0.453 30.243 29.762 0.046 0.000 1.464 48 H HN 0.475 nan 8.280 nan 0.000 0.573 49 I N 0.644 121.300 120.570 0.144 0.000 2.994 49 I HA 0.356 4.526 4.170 -0.001 0.000 0.306 49 I C -1.446 174.753 176.117 0.137 0.000 1.195 49 I CA -1.412 59.986 61.300 0.164 0.000 1.001 49 I CB 2.281 40.429 38.000 0.247 0.000 1.244 49 I HN 0.238 nan 8.210 nan 0.000 0.437 50 L N 4.860 126.149 121.223 0.110 0.000 2.296 50 L HA 0.656 4.996 4.340 -0.001 0.000 0.286 50 L C -1.419 175.478 176.870 0.046 0.000 1.023 50 L CA -0.247 54.594 54.840 0.002 0.000 0.812 50 L CB 1.375 43.423 42.059 -0.018 0.000 1.223 50 L HN 0.617 nan 8.230 nan 0.000 0.421 51 L N 6.537 127.760 121.223 0.000 0.000 2.325 51 L HA 0.669 5.008 4.340 -0.001 0.000 0.278 51 L C -0.807 175.947 176.870 -0.194 0.000 1.023 51 L CA -0.921 53.957 54.840 0.063 0.000 0.811 51 L CB 1.768 43.973 42.059 0.243 0.000 1.249 51 L HN 0.587 nan 8.230 nan 0.000 0.431 52 L N 0.750 121.716 121.223 -0.429 0.000 2.469 52 L HA 1.060 5.400 4.340 -0.001 0.000 0.256 52 L C -0.661 175.542 176.870 -1.112 0.000 1.006 52 L CA -0.433 53.889 54.840 -0.864 0.000 0.832 52 L CB 1.209 43.003 42.059 -0.441 0.000 1.421 52 L HN 0.646 nan 8.230 nan 0.000 0.410 53 G N 0.617 108.529 108.800 -1.480 0.000 2.451 53 G HA2 0.526 4.486 3.960 -0.001 0.000 0.292 53 G HA3 0.526 4.486 3.960 -0.001 0.000 0.292 53 G C -2.115 172.400 174.900 -0.642 0.000 1.427 53 G CA -0.578 44.005 45.100 -0.862 0.000 0.792 53 G HN 0.782 nan 8.290 nan 0.000 0.498 54 Q N -1.150 118.543 119.800 -0.177 0.000 2.413 54 Q HA 0.689 5.029 4.340 -0.001 0.000 0.276 54 Q C -1.101 174.847 176.000 -0.088 0.000 1.099 54 Q CA -0.985 54.734 55.803 -0.139 0.000 0.814 54 Q CB 3.288 31.870 28.738 -0.260 0.000 1.379 54 Q HN 0.416 nan 8.270 nan 0.000 0.436 55 V N 1.682 121.481 119.914 -0.192 0.000 2.555 55 V HA 0.485 4.605 4.120 -0.001 0.000 0.302 55 V C -1.355 174.532 176.094 -0.345 0.000 1.038 55 V CA -0.748 61.490 62.300 -0.103 0.000 0.887 55 V CB 0.956 32.822 31.823 0.072 0.000 0.991 55 V HN 0.620 nan 8.190 nan 0.000 0.434 56 Y N 2.006 122.351 120.300 0.076 0.000 2.446 56 Y HA 0.547 5.096 4.550 -0.001 0.000 0.345 56 Y C 0.233 176.165 175.900 0.052 0.000 0.984 56 Y CA -1.198 56.935 58.100 0.055 0.000 1.058 56 Y CB 1.566 40.035 38.460 0.015 0.000 1.220 56 Y HN 0.836 nan 8.280 nan 0.000 0.455 57 D N 0.119 120.642 120.400 0.205 0.000 2.451 57 D HA 0.188 4.827 4.640 -0.001 0.000 0.259 57 D C 1.426 177.782 176.300 0.093 0.000 1.201 57 D CA -0.350 53.729 54.000 0.131 0.000 1.028 57 D CB 0.627 41.501 40.800 0.125 0.000 1.095 57 D HN 0.663 nan 8.370 nan 0.000 0.539 58 G N -0.751 108.084 108.800 0.059 0.000 2.470 58 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.220 58 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.220 58 G C 0.983 175.873 174.900 -0.016 0.000 1.121 58 G CA 0.253 45.369 45.100 0.025 0.000 0.766 58 G HN 0.513 nan 8.290 nan 0.000 0.553 59 N N 0.267 118.943 118.700 -0.039 0.000 2.280 59 N HA 0.125 4.865 4.740 -0.001 0.000 0.192 59 N C 1.634 176.913 175.510 -0.386 0.000 1.109 59 N CA 0.815 53.769 53.050 -0.160 0.000 0.855 59 N CB 0.588 39.036 38.487 -0.064 0.000 0.974 59 N HN 0.381 nan 8.380 nan 0.000 0.482 60 G N 0.560 109.232 108.800 -0.214 0.000 2.157 60 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.248 60 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.248 60 G C -0.322 174.572 174.900 -0.010 0.000 0.979 60 G CA -0.054 44.946 45.100 -0.167 0.000 0.650 60 G HN 0.537 nan 8.290 nan 0.000 0.529 61 H N -0.466 118.725 119.070 0.202 0.000 2.525 61 H HA 0.576 5.132 4.556 -0.001 0.000 0.339 61 H C 1.004 176.434 175.328 0.171 0.000 1.109 61 H CA -0.878 55.278 56.048 0.181 0.000 1.352 61 H CB 1.082 30.904 29.762 0.099 0.000 1.461 61 H HN 0.177 nan 8.280 nan 0.000 0.533 62 L N 2.835 124.192 121.223 0.222 0.000 2.490 62 L HA 0.019 4.359 4.340 -0.001 0.000 0.274 62 L C -0.283 176.612 176.870 0.042 0.000 1.201 62 L CA -0.274 54.554 54.840 -0.020 0.000 0.869 62 L CB 0.533 42.576 42.059 -0.027 0.000 1.123 62 L HN 0.417 nan 8.230 nan 0.000 0.484 63 V N 5.138 125.052 119.914 0.000 0.000 2.288 63 V HA 0.190 4.310 4.120 -0.001 0.000 0.266 63 V C 0.881 177.040 176.094 0.107 0.000 1.048 63 V CA -0.318 62.023 62.300 0.068 0.000 0.842 63 V CB 0.737 32.600 31.823 0.067 0.000 1.064 63 V HN 0.702 nan 8.190 nan 0.000 0.472 64 R N 1.907 122.494 120.500 0.145 0.000 2.320 64 R HA 0.081 4.420 4.340 -0.001 0.000 0.211 64 R C 0.388 176.924 176.300 0.393 0.000 0.931 64 R CA 0.389 56.629 56.100 0.234 0.000 1.071 64 R CB 0.091 30.529 30.300 0.230 0.000 1.025 64 R HN 0.831 nan 8.270 nan 0.000 0.495 65 D N -0.972 119.628 120.400 0.335 0.000 2.535 65 D HA -0.008 4.632 4.640 -0.001 0.000 0.229 65 D C -0.133 176.414 176.300 0.413 0.000 1.238 65 D CA -0.419 53.872 54.000 0.485 0.000 0.824 65 D CB -0.004 40.966 40.800 0.284 0.000 1.045 65 D HN -0.036 nan 8.370 nan 0.000 0.500 66 S N -0.110 115.787 115.700 0.329 0.000 2.593 66 S HA 0.486 4.956 4.470 -0.001 0.000 0.269 66 S C -0.274 174.546 174.600 0.367 0.000 1.334 66 S CA -0.806 57.556 58.200 0.271 0.000 1.015 66 S CB 0.782 64.084 63.200 0.171 0.000 0.912 66 S HN 0.274 nan 8.310 nan 0.000 0.541 67 F N 1.299 121.340 119.950 0.151 0.000 2.547 67 F HA 0.732 5.259 4.527 -0.001 0.000 0.316 67 F C -1.855 174.039 175.800 0.157 0.000 1.121 67 F CA -1.142 56.943 58.000 0.142 0.000 0.911 67 F CB 1.126 40.159 39.000 0.055 0.000 1.179 67 F HN 0.529 nan 8.300 nan 0.000 0.443 68 L N 4.792 125.566 121.223 -0.749 0.000 2.388 68 L HA 0.561 4.900 4.340 -0.001 0.000 0.264 68 L C -1.026 175.373 176.870 -0.785 0.000 0.998 68 L CA -0.539 53.947 54.840 -0.590 0.000 0.817 68 L CB 2.371 44.058 42.059 -0.620 0.000 1.338 68 L HN 0.574 nan 8.230 nan 0.000 0.414 69 E N 1.278 121.239 120.200 -0.399 0.000 2.248 69 E HA 0.723 5.073 4.350 -0.001 0.000 0.267 69 E C -1.371 175.097 176.600 -0.220 0.000 0.877 69 E CA -0.845 55.347 56.400 -0.346 0.000 0.759 69 E CB 3.054 32.730 29.700 -0.040 0.000 1.182 69 E HN 0.396 nan 8.360 nan 0.000 0.418 70 V N -0.428 119.300 119.914 -0.310 0.000 2.823 70 V HA 0.661 4.780 4.120 -0.001 0.000 0.312 70 V C -1.149 175.032 176.094 0.146 0.000 1.072 70 V CA -0.869 61.382 62.300 -0.082 0.000 0.937 70 V CB 2.156 33.884 31.823 -0.158 0.000 1.013 70 V HN 0.826 nan 8.190 nan 0.000 0.430 71 W N 5.605 126.947 121.300 0.071 0.000 2.900 71 W HA 0.716 5.376 4.660 -0.000 0.000 0.336 71 W C -1.468 175.201 176.519 0.250 0.000 1.064 71 W CA -0.484 56.995 57.345 0.224 0.000 1.237 71 W CB 2.170 31.794 29.460 0.272 0.000 1.391 71 W HN 1.026 nan 8.180 nan 0.000 0.468 72 Q N 3.825 123.587 119.800 -0.064 0.000 2.462 72 Q HA 0.746 5.085 4.340 -0.001 0.000 0.285 72 Q C -1.314 174.328 176.000 -0.597 0.000 1.035 72 Q CA -0.955 54.711 55.803 -0.229 0.000 0.799 72 Q CB 1.961 30.637 28.738 -0.102 0.000 1.452 72 Q HN 0.397 nan 8.270 nan 0.000 0.404 73 A N 1.270 123.493 122.820 -0.994 0.000 2.296 73 A HA 0.434 4.754 4.320 -0.001 0.000 0.264 73 A C -0.239 177.020 177.584 -0.542 0.000 1.097 73 A CA 0.174 51.561 52.037 -1.084 0.000 0.811 73 A CB -0.034 18.350 19.000 -1.027 0.000 1.072 73 A HN 0.898 nan 8.150 nan 0.000 0.495 74 D N -0.560 119.539 120.400 -0.503 0.000 2.440 74 D HA 0.412 5.051 4.640 -0.001 0.000 0.269 74 D C 1.140 177.097 176.300 -0.571 0.000 1.249 74 D CA 0.188 53.752 54.000 -0.728 0.000 1.055 74 D CB 0.114 40.559 40.800 -0.591 0.000 1.104 74 D HN 0.462 nan 8.370 nan 0.000 0.561 75 A N -0.345 122.135 122.820 -0.567 0.000 1.978 75 A HA -0.206 4.114 4.320 -0.001 0.000 0.220 75 A C 1.524 178.939 177.584 -0.282 0.000 1.170 75 A CA 1.260 53.068 52.037 -0.382 0.000 0.636 75 A CB -0.779 18.029 19.000 -0.321 0.000 0.810 75 A HN 0.558 nan 8.150 nan 0.000 0.448 76 N N -0.356 118.189 118.700 -0.258 0.000 2.370 76 N HA 0.170 4.910 4.740 -0.001 0.000 0.198 76 N C 0.938 176.330 175.510 -0.196 0.000 1.156 76 N CA 0.886 53.824 53.050 -0.188 0.000 0.839 76 N CB 0.093 38.496 38.487 -0.141 0.000 0.989 76 N HN 0.627 nan 8.380 nan 0.000 0.468 77 G N 1.159 109.799 108.800 -0.268 0.000 2.246 77 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.273 77 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.273 77 G C -0.254 174.476 174.900 -0.284 0.000 1.055 77 G CA 0.188 45.115 45.100 -0.288 0.000 0.851 77 G HN 0.466 nan 8.290 nan 0.000 0.500 78 E N -0.839 119.172 120.200 -0.315 0.000 2.222 78 E HA 0.643 4.993 4.350 -0.001 0.000 0.267 78 E C -0.685 175.729 176.600 -0.310 0.000 0.884 78 E CA -1.101 55.168 56.400 -0.218 0.000 0.764 78 E CB 1.003 30.633 29.700 -0.118 0.000 1.169 78 E HN 0.198 nan 8.360 nan 0.000 0.413 79 Y N 2.441 122.675 120.300 -0.110 0.000 2.350 79 Y HA 0.160 4.710 4.550 -0.000 0.000 0.340 79 Y C 0.006 175.883 175.900 -0.038 0.000 1.006 79 Y CA -0.400 57.588 58.100 -0.186 0.000 1.166 79 Y CB 1.230 39.589 38.460 -0.168 0.000 1.168 79 Y HN 0.305 nan 8.280 nan 0.000 0.502 80 Q N 4.165 124.027 119.800 0.104 0.000 2.571 80 Q HA 0.069 4.409 4.340 -0.001 0.000 0.222 80 Q C 0.286 176.458 176.000 0.287 0.000 1.167 80 Q CA -0.210 55.694 55.803 0.168 0.000 0.966 80 Q CB 0.726 29.557 28.738 0.155 0.000 1.274 80 Q HN 0.821 nan 8.270 nan 0.000 0.552 81 D N 0.431 121.047 120.400 0.360 0.000 2.277 81 D HA -0.075 4.565 4.640 -0.001 0.000 0.208 81 D C 0.322 176.783 176.300 0.269 0.000 0.962 81 D CA 0.165 54.426 54.000 0.435 0.000 0.865 81 D CB 0.220 41.243 40.800 0.370 0.000 0.939 81 D HN 0.275 nan 8.370 nan 0.000 0.510 82 A N 0.710 123.643 122.820 0.188 0.000 2.666 82 A HA 0.173 4.492 4.320 -0.001 0.000 0.301 82 A C -0.693 176.973 177.584 0.138 0.000 1.470 82 A CA -0.528 51.592 52.037 0.138 0.000 1.159 82 A CB -1.221 17.834 19.000 0.092 0.000 1.116 82 A HN 0.258 nan 8.150 nan 0.000 0.548 83 Y N 3.297 123.641 120.300 0.074 0.000 2.620 83 Y HA 0.213 4.763 4.550 -0.000 0.000 0.330 83 Y C 0.340 176.274 175.900 0.057 0.000 1.186 83 Y CA 1.137 59.281 58.100 0.074 0.000 1.467 83 Y CB 0.285 38.781 38.460 0.058 0.000 1.262 83 Y HN 0.714 nan 8.280 nan 0.000 0.550 84 N N 5.733 124.175 118.700 -0.431 0.000 2.493 84 N HA 0.095 4.835 4.740 -0.001 0.000 0.279 84 N C -0.235 175.102 175.510 -0.288 0.000 1.082 84 N CA -0.485 52.448 53.050 -0.195 0.000 0.963 84 N CB 1.081 39.526 38.487 -0.071 0.000 1.627 84 N HN 0.816 nan 8.380 nan 0.000 0.499 85 L N 1.877 123.026 121.223 -0.122 0.000 2.353 85 L HA -0.047 4.292 4.340 -0.001 0.000 0.220 85 L C 1.584 178.427 176.870 -0.046 0.000 1.133 85 L CA 1.113 55.917 54.840 -0.060 0.000 0.798 85 L CB 0.040 42.130 42.059 0.051 0.000 0.922 85 L HN 0.614 nan 8.230 nan 0.000 0.445 86 E N -0.492 119.683 120.200 -0.042 0.000 2.170 86 E HA -0.043 4.307 4.350 -0.001 0.000 0.191 86 E C 0.449 177.034 176.600 -0.025 0.000 0.981 86 E CA -0.228 56.161 56.400 -0.018 0.000 0.830 86 E CB 0.177 29.875 29.700 -0.004 0.000 0.775 86 E HN 0.414 nan 8.360 nan 0.000 0.470 87 N N 0.458 119.122 118.700 -0.059 0.000 2.345 87 N HA -0.086 4.654 4.740 -0.001 0.000 0.243 87 N C 0.385 175.886 175.510 -0.015 0.000 1.246 87 N CA 0.399 53.422 53.050 -0.047 0.000 0.863 87 N CB 0.845 39.267 38.487 -0.110 0.000 1.096 87 N HN 0.093 nan 8.380 nan 0.000 0.446 88 A N 1.276 124.120 122.820 0.039 0.000 2.081 88 A HA 0.105 4.425 4.320 -0.001 0.000 0.214 88 A C 0.204 177.882 177.584 0.156 0.000 1.158 88 A CA 0.642 52.730 52.037 0.084 0.000 0.724 88 A CB -0.002 19.050 19.000 0.087 0.000 0.826 88 A HN 0.554 nan 8.150 nan 0.000 0.463 89 F N 0.020 119.946 119.950 -0.039 0.000 2.581 89 F HA 0.515 5.041 4.527 -0.001 0.000 0.311 89 F C -1.635 174.129 175.800 -0.061 0.000 1.113 89 F CA -1.253 56.714 58.000 -0.055 0.000 0.935 89 F CB 1.480 40.434 39.000 -0.075 0.000 1.232 89 F HN -0.056 nan 8.300 nan 0.000 0.445 90 N N 3.257 121.361 118.700 -0.993 0.000 2.258 90 N HA 0.209 4.948 4.740 -0.001 0.000 0.299 90 N C -0.142 174.759 175.510 -1.015 0.000 1.047 90 N CA -0.402 52.245 53.050 -0.672 0.000 0.814 90 N CB 2.218 40.440 38.487 -0.441 0.000 1.413 90 N HN 0.570 nan 8.380 nan 0.000 0.478 91 S N 0.720 116.210 115.700 -0.350 0.000 2.453 91 S HA 0.058 4.528 4.470 -0.001 0.000 0.231 91 S C 0.229 174.956 174.600 0.212 0.000 1.005 91 S CA 0.609 58.715 58.200 -0.158 0.000 0.949 91 S CB -0.052 62.961 63.200 -0.311 0.000 0.774 91 S HN 0.528 nan 8.310 nan 0.000 0.510 92 F N 0.470 120.595 119.950 0.292 0.000 2.522 92 F HA 0.684 5.211 4.527 -0.001 0.000 0.324 92 F C 0.222 176.175 175.800 0.255 0.000 1.077 92 F CA -0.353 57.888 58.000 0.402 0.000 0.944 92 F CB 1.438 40.712 39.000 0.456 0.000 1.175 92 F HN 0.006 nan 8.300 nan 0.000 0.468 93 G N 4.040 112.557 108.800 -0.470 0.000 2.682 93 G HA2 0.685 4.645 3.960 -0.001 0.000 0.290 93 G HA3 0.685 4.645 3.960 -0.001 0.000 0.290 93 G C -1.968 172.516 174.900 -0.694 0.000 1.425 93 G CA -1.092 43.785 45.100 -0.372 0.000 0.807 93 G HN 0.717 nan 8.290 nan 0.000 0.482 94 R N -0.956 119.305 120.500 -0.399 0.000 2.698 94 R HA 0.784 5.123 4.340 -0.001 0.000 0.275 94 R C -1.233 174.691 176.300 -0.626 0.000 1.001 94 R CA -0.686 55.166 56.100 -0.412 0.000 0.896 94 R CB 2.599 32.922 30.300 0.038 0.000 1.218 94 R HN 0.669 nan 8.270 nan 0.000 0.462 95 T N -0.154 114.007 114.554 -0.656 0.000 2.762 95 T HA 0.829 5.179 4.350 -0.001 0.000 0.301 95 T C -1.866 172.697 174.700 -0.228 0.000 1.299 95 T CA -0.333 61.336 62.100 -0.718 0.000 1.005 95 T CB 1.860 70.434 68.868 -0.490 0.000 1.377 95 T HN 0.709 nan 8.240 nan 0.000 0.504 96 A N 1.014 123.883 122.820 0.082 0.000 2.609 96 A HA 0.797 5.117 4.320 -0.001 0.000 0.291 96 A C -0.206 177.551 177.584 0.289 0.000 1.096 96 A CA -0.426 51.799 52.037 0.312 0.000 0.684 96 A CB 1.161 20.552 19.000 0.651 0.000 1.282 96 A HN 1.141 nan 8.150 nan 0.000 0.412 97 T N -0.092 114.633 114.554 0.285 0.000 2.856 97 T HA 0.548 4.897 4.350 -0.001 0.000 0.292 97 T C 0.489 175.226 174.700 0.062 0.000 0.980 97 T CA 0.292 62.526 62.100 0.223 0.000 1.091 97 T CB 0.494 69.507 68.868 0.241 0.000 0.936 97 T HN 1.370 nan 8.240 nan 0.000 0.503 98 T N 1.178 115.738 114.554 0.011 0.000 2.930 98 T HA 0.198 4.548 4.350 -0.001 0.000 0.306 98 T C 0.678 175.368 174.700 -0.017 0.000 1.045 98 T CA -0.693 61.335 62.100 -0.119 0.000 1.134 98 T CB -0.015 68.830 68.868 -0.038 0.000 0.961 98 T HN 0.430 nan 8.240 nan 0.000 0.545 99 F N 1.155 121.122 119.950 0.028 0.000 2.451 99 F HA 0.035 4.562 4.527 -0.001 0.000 0.299 99 F C 1.867 177.683 175.800 0.027 0.000 1.101 99 F CA -0.013 58.001 58.000 0.023 0.000 1.436 99 F CB -0.840 38.164 39.000 0.007 0.000 1.074 99 F HN 0.668 nan 8.300 nan 0.000 0.553 100 D N 0.576 121.064 120.400 0.148 0.000 2.256 100 D HA 0.050 4.690 4.640 -0.001 0.000 0.279 100 D C 2.254 178.598 176.300 0.074 0.000 1.209 100 D CA 0.637 54.696 54.000 0.097 0.000 0.946 100 D CB -0.985 39.855 40.800 0.066 0.000 0.914 100 D HN 0.069 nan 8.370 nan 0.000 0.278 101 A N 0.030 122.879 122.820 0.048 0.000 1.927 101 A HA 0.095 4.415 4.320 -0.001 0.000 0.220 101 A C 1.934 179.536 177.584 0.029 0.000 1.185 101 A CA 3.085 55.142 52.037 0.033 0.000 0.639 101 A CB -1.394 17.616 19.000 0.016 0.000 0.820 101 A HN 1.190 nan 8.150 nan 0.000 0.451 102 G N -1.009 107.814 108.800 0.039 0.000 2.248 102 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.252 102 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.252 102 G C -0.232 174.681 174.900 0.022 0.000 1.085 102 G CA 0.510 45.639 45.100 0.049 0.000 0.845 102 G HN 0.888 nan 8.290 nan 0.000 0.494 103 E N -0.062 120.145 120.200 0.012 0.000 2.238 103 E HA 0.676 5.026 4.350 -0.001 0.000 0.267 103 E C 0.592 177.206 176.600 0.023 0.000 0.887 103 E CA -1.427 54.937 56.400 -0.059 0.000 0.769 103 E CB 1.341 30.969 29.700 -0.119 0.000 1.187 103 E HN 0.445 nan 8.360 nan 0.000 0.416 104 W N 2.398 123.689 121.300 -0.015 0.000 2.647 104 W HA 0.691 5.351 4.660 -0.000 0.000 0.353 104 W C -1.044 175.441 176.519 -0.057 0.000 1.080 104 W CA -0.911 56.412 57.345 -0.037 0.000 1.208 104 W CB 0.872 30.305 29.460 -0.045 0.000 1.396 104 W HN 0.565 nan 8.180 nan 0.000 0.573 105 T N -0.161 114.530 114.554 0.228 0.000 2.916 105 T HA 0.742 5.091 4.350 -0.001 0.000 0.305 105 T C -1.537 173.198 174.700 0.059 0.000 1.119 105 T CA -0.808 61.314 62.100 0.036 0.000 1.008 105 T CB 2.102 70.911 68.868 -0.098 0.000 1.129 105 T HN 0.558 nan 8.240 nan 0.000 0.480 106 L N 2.302 123.494 121.223 -0.051 0.000 2.422 106 L HA 0.537 4.877 4.340 -0.001 0.000 0.264 106 L C -0.757 175.932 176.870 -0.302 0.000 0.984 106 L CA -0.971 53.819 54.840 -0.084 0.000 0.819 106 L CB 2.388 44.491 42.059 0.073 0.000 1.330 106 L HN 0.785 nan 8.230 nan 0.000 0.410 107 H N 1.478 120.572 119.070 0.039 0.000 2.638 107 H HA 0.477 5.033 4.556 -0.001 0.000 0.317 107 H C -0.559 174.808 175.328 0.064 0.000 1.006 107 H CA -0.199 55.890 56.048 0.068 0.000 1.222 107 H CB 2.279 32.084 29.762 0.072 0.000 1.419 107 H HN 0.540 nan 8.280 nan 0.000 0.489 108 T N 1.606 116.240 114.554 0.133 0.000 2.612 108 T HA 0.490 4.840 4.350 -0.001 0.000 0.296 108 T C -1.126 173.558 174.700 -0.026 0.000 1.148 108 T CA -0.372 61.801 62.100 0.121 0.000 1.077 108 T CB 1.166 70.121 68.868 0.145 0.000 1.591 108 T HN 0.378 nan 8.240 nan 0.000 0.479 109 V N 0.202 120.070 119.914 -0.077 0.000 2.914 109 V HA 0.742 4.861 4.120 -0.001 0.000 0.314 109 V C -0.453 175.512 176.094 -0.216 0.000 1.084 109 V CA -1.100 61.048 62.300 -0.254 0.000 0.963 109 V CB 1.606 33.146 31.823 -0.471 0.000 1.025 109 V HN 0.962 nan 8.190 nan 0.000 0.432 110 K N 4.542 124.798 120.400 -0.242 0.000 2.412 110 K HA 0.328 4.648 4.320 -0.001 0.000 0.284 110 K C -2.235 174.144 176.600 -0.369 0.000 1.046 110 K CA -1.384 54.685 56.287 -0.364 0.000 0.999 110 K CB 0.649 32.863 32.500 -0.476 0.000 0.941 110 K HN 0.713 nan 8.250 nan 0.000 0.474 111 P HA 0.024 nan 4.420 nan 0.000 0.271 111 P C -0.108 176.991 177.300 -0.335 0.000 1.216 111 P CA -0.276 62.611 63.100 -0.355 0.000 0.776 111 P CB 0.971 32.479 31.700 -0.320 0.000 0.881 112 G N 1.678 110.278 108.800 -0.334 0.000 2.616 112 G HA2 0.359 4.319 3.960 -0.001 0.000 0.268 112 G HA3 0.359 4.319 3.960 -0.001 0.000 0.268 112 G C -0.380 174.380 174.900 -0.234 0.000 1.213 112 G CA -0.572 44.374 45.100 -0.257 0.000 0.926 112 G HN 0.373 nan 8.290 nan 0.000 0.523 113 V N -0.161 119.660 119.914 -0.155 0.000 2.732 113 V HA 0.467 4.587 4.120 -0.001 0.000 0.297 113 V C 0.604 176.649 176.094 -0.082 0.000 1.060 113 V CA -0.245 61.999 62.300 -0.094 0.000 1.038 113 V CB 1.085 32.882 31.823 -0.044 0.000 1.003 113 V HN 0.798 nan 8.190 nan 0.000 0.481 114 V N 1.669 121.568 119.914 -0.025 0.000 2.962 114 V HA 0.745 4.865 4.120 -0.001 0.000 0.313 114 V C -0.710 175.422 176.094 0.064 0.000 1.099 114 V CA -1.029 61.284 62.300 0.021 0.000 0.971 114 V CB 2.367 34.223 31.823 0.054 0.000 1.028 114 V HN 0.734 nan 8.190 nan 0.000 0.430 115 N N 2.872 121.604 118.700 0.054 0.000 2.492 115 N HA 0.453 5.193 4.740 -0.001 0.000 0.289 115 N C -0.280 175.258 175.510 0.047 0.000 1.133 115 N CA -0.468 52.610 53.050 0.046 0.000 0.961 115 N CB 0.932 39.436 38.487 0.029 0.000 1.186 115 N HN 1.043 nan 8.380 nan 0.000 0.493 116 N N -0.402 118.316 118.700 0.030 0.000 2.327 116 N HA 0.184 4.924 4.740 -0.001 0.000 0.257 116 N C 0.627 176.141 175.510 0.008 0.000 1.281 116 N CA -0.350 52.706 53.050 0.009 0.000 0.942 116 N CB -0.026 38.457 38.487 -0.007 0.000 1.199 116 N HN 0.454 nan 8.380 nan 0.000 0.532 117 A N -0.968 121.850 122.820 -0.003 0.000 2.125 117 A HA 0.080 4.399 4.320 -0.001 0.000 0.219 117 A C 1.833 179.418 177.584 0.003 0.000 1.156 117 A CA 1.695 53.732 52.037 -0.000 0.000 0.671 117 A CB -1.167 17.829 19.000 -0.007 0.000 0.794 117 A HN 0.872 nan 8.150 nan 0.000 0.459 118 A N -2.077 120.744 122.820 0.002 0.000 2.308 118 A HA 0.449 4.769 4.320 -0.001 0.000 0.217 118 A C 1.660 179.248 177.584 0.006 0.000 1.216 118 A CA 1.033 53.073 52.037 0.004 0.000 0.864 118 A CB -0.682 18.319 19.000 0.002 0.000 0.902 118 A HN 1.789 nan 8.150 nan 0.000 0.499 119 G N -1.325 107.480 108.800 0.009 0.000 2.141 119 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.242 119 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.242 119 G C 0.105 175.012 174.900 0.012 0.000 0.982 119 G CA 0.139 45.246 45.100 0.011 0.000 0.662 119 G HN 0.828 nan 8.290 nan 0.000 0.527 120 V N 2.037 121.959 119.914 0.012 0.000 2.465 120 V HA 0.509 4.628 4.120 -0.001 0.000 0.279 120 V C -1.541 174.567 176.094 0.024 0.000 1.045 120 V CA -1.725 60.583 62.300 0.015 0.000 0.938 120 V CB 1.554 33.384 31.823 0.011 0.000 0.986 120 V HN 0.155 nan 8.190 nan 0.000 0.467 121 P HA 0.283 nan 4.420 nan 0.000 0.275 121 P C -0.620 176.718 177.300 0.063 0.000 1.227 121 P CA -0.156 62.968 63.100 0.040 0.000 0.781 121 P CB 0.569 32.286 31.700 0.028 0.000 0.906 122 M N 1.710 121.371 119.600 0.101 0.000 2.423 122 M HA 0.519 4.999 4.480 -0.001 0.000 0.335 122 M C 0.567 177.005 176.300 0.231 0.000 1.177 122 M CA -0.869 54.533 55.300 0.170 0.000 1.038 122 M CB 1.800 34.520 32.600 0.200 0.000 1.641 122 M HN 0.322 nan 8.290 nan 0.000 0.455 123 A N 3.239 126.251 122.820 0.321 0.000 2.425 123 A HA 0.450 4.770 4.320 -0.001 0.000 0.242 123 A C -2.420 175.395 177.584 0.385 0.000 1.077 123 A CA -1.155 51.080 52.037 0.331 0.000 0.781 123 A CB -0.776 18.448 19.000 0.374 0.000 1.020 123 A HN 0.439 nan 8.150 nan 0.000 0.494 124 P HA 0.094 nan 4.420 nan 0.000 0.263 124 P C -0.544 176.807 177.300 0.086 0.000 1.175 124 P CA 1.078 64.204 63.100 0.043 0.000 0.761 124 P CB 0.165 31.853 31.700 -0.020 0.000 0.794 125 H N 1.276 120.275 119.070 -0.120 0.000 3.042 125 H HA 0.484 5.039 4.556 -0.000 0.000 0.346 125 H C -1.447 173.737 175.328 -0.240 0.000 1.294 125 H CA -0.992 54.811 56.048 -0.409 0.000 1.141 125 H CB 0.733 29.917 29.762 -0.963 0.000 1.872 125 H HN 0.165 nan 8.280 nan 0.000 0.541 126 I N 2.437 122.891 120.570 -0.194 0.000 2.362 126 I HA 0.157 4.327 4.170 -0.001 0.000 0.289 126 I C -0.278 175.845 176.117 0.010 0.000 0.994 126 I CA -0.790 60.452 61.300 -0.097 0.000 1.158 126 I CB 1.449 39.367 38.000 -0.138 0.000 1.315 126 I HN 0.388 nan 8.210 nan 0.000 0.451 127 N N 7.501 126.297 118.700 0.161 0.000 2.514 127 N HA 0.503 5.242 4.740 -0.001 0.000 0.277 127 N C -0.653 174.972 175.510 0.192 0.000 1.126 127 N CA -0.018 53.166 53.050 0.222 0.000 0.978 127 N CB 2.153 40.841 38.487 0.335 0.000 1.106 127 N HN 0.441 nan 8.380 nan 0.000 0.461 128 I N 0.630 121.322 120.570 0.204 0.000 2.608 128 I HA 0.224 4.394 4.170 -0.001 0.000 0.295 128 I C -0.280 175.970 176.117 0.221 0.000 1.049 128 I CA -0.549 60.832 61.300 0.135 0.000 1.063 128 I CB 1.987 40.026 38.000 0.065 0.000 1.248 128 I HN 0.244 nan 8.210 nan 0.000 0.424 129 S N 5.577 121.348 115.700 0.119 0.000 2.561 129 S HA 0.614 5.084 4.470 -0.001 0.000 0.303 129 S C -0.985 173.510 174.600 -0.175 0.000 1.110 129 S CA -0.445 57.770 58.200 0.024 0.000 1.034 129 S CB 1.725 64.988 63.200 0.106 0.000 1.010 129 S HN 0.391 nan 8.310 nan 0.000 0.482 130 L N 3.980 124.995 121.223 -0.346 0.000 2.322 130 L HA 0.793 5.133 4.340 -0.001 0.000 0.281 130 L C -1.825 174.765 176.870 -0.467 0.000 1.014 130 L CA -0.219 54.459 54.840 -0.272 0.000 0.815 130 L CB 0.469 42.439 42.059 -0.147 0.000 1.247 130 L HN 0.546 nan 8.230 nan 0.000 0.421 131 F N 4.056 124.039 119.950 0.056 0.000 2.577 131 F HA 0.943 5.469 4.527 -0.001 0.000 0.318 131 F C 0.233 176.088 175.800 0.092 0.000 1.065 131 F CA -0.079 57.985 58.000 0.106 0.000 0.929 131 F CB 2.177 41.314 39.000 0.229 0.000 1.237 131 F HN 0.765 nan 8.300 nan 0.000 0.468 132 A N 1.628 124.583 122.820 0.226 0.000 2.522 132 A HA 0.509 4.829 4.320 -0.001 0.000 0.294 132 A C -1.248 176.370 177.584 0.058 0.000 1.001 132 A CA -1.081 51.033 52.037 0.130 0.000 0.642 132 A CB 1.041 20.101 19.000 0.101 0.000 1.326 132 A HN 0.839 nan 8.150 nan 0.000 0.435 133 R N 0.448 120.961 120.500 0.021 0.000 2.538 133 R HA 0.393 4.733 4.340 -0.001 0.000 0.282 133 R C 1.067 177.361 176.300 -0.009 0.000 1.009 133 R CA 1.738 57.824 56.100 -0.022 0.000 1.063 133 R CB -0.023 30.241 30.300 -0.060 0.000 0.945 133 R HN 2.540 nan 8.270 nan 0.000 0.414 134 G N 3.776 112.566 108.800 -0.017 0.000 2.195 134 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.246 134 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.246 134 G C 0.099 174.982 174.900 -0.029 0.000 0.984 134 G CA 0.128 45.217 45.100 -0.018 0.000 0.633 134 G HN 0.585 nan 8.290 nan 0.000 0.525 135 I N 2.150 122.705 120.570 -0.026 0.000 2.337 135 I HA 0.255 4.424 4.170 -0.001 0.000 0.285 135 I C 1.036 177.131 176.117 -0.036 0.000 1.041 135 I CA -0.976 60.290 61.300 -0.057 0.000 1.199 135 I CB 1.117 39.070 38.000 -0.079 0.000 1.370 135 I HN -0.025 nan 8.210 nan 0.000 0.470 136 N N 5.625 124.294 118.700 -0.052 0.000 2.166 136 N HA -0.013 4.727 4.740 -0.001 0.000 0.186 136 N C 0.367 175.859 175.510 -0.031 0.000 1.019 136 N CA 1.336 54.365 53.050 -0.034 0.000 0.856 136 N CB 0.629 39.092 38.487 -0.040 0.000 0.993 136 N HN 0.499 nan 8.380 nan 0.000 0.426 137 I N 1.726 122.239 120.570 -0.097 0.000 2.534 137 I HA 0.069 4.239 4.170 -0.001 0.000 0.288 137 I C -0.317 175.613 176.117 -0.311 0.000 1.077 137 I CA -0.884 60.327 61.300 -0.148 0.000 1.051 137 I CB 1.424 39.307 38.000 -0.196 0.000 1.234 137 I HN 0.136 nan 8.210 nan 0.000 0.425 138 H N 6.742 125.607 119.070 -0.341 0.000 2.998 138 H HA 0.111 4.667 4.556 -0.001 0.000 0.353 138 H C -1.371 173.543 175.328 -0.691 0.000 1.099 138 H CA -0.049 55.581 56.048 -0.697 0.000 1.393 138 H CB 0.437 29.332 29.762 -1.445 0.000 1.343 138 H HN 0.490 nan 8.280 nan 0.000 0.609 139 L N 3.182 124.007 121.223 -0.664 0.000 2.295 139 L HA 0.218 4.558 4.340 -0.001 0.000 0.285 139 L C 0.282 176.924 176.870 -0.381 0.000 1.035 139 L CA -0.671 53.780 54.840 -0.648 0.000 0.806 139 L CB 1.036 42.533 42.059 -0.937 0.000 1.214 139 L HN 0.581 nan 8.230 nan 0.000 0.426 140 H N 1.506 120.572 119.070 -0.006 0.000 2.488 140 H HA 0.453 5.009 4.556 -0.001 0.000 0.322 140 H C -0.381 175.233 175.328 0.477 0.000 1.078 140 H CA -0.158 56.046 56.048 0.260 0.000 1.260 140 H CB 2.120 32.079 29.762 0.328 0.000 1.425 140 H HN 0.485 nan 8.280 nan 0.000 0.471 141 T N 2.388 117.312 114.554 0.617 0.000 2.812 141 T HA 0.525 4.875 4.350 -0.001 0.000 0.294 141 T C -0.764 174.242 174.700 0.509 0.000 1.159 141 T CA -0.774 61.641 62.100 0.526 0.000 1.008 141 T CB 1.819 70.918 68.868 0.385 0.000 1.289 141 T HN 0.590 nan 8.240 nan 0.000 0.514 142 R N 1.380 122.167 120.500 0.478 0.000 2.621 142 R HA 0.584 4.924 4.340 -0.001 0.000 0.292 142 R C -1.194 175.047 176.300 -0.099 0.000 0.969 142 R CA -0.800 55.411 56.100 0.184 0.000 0.887 142 R CB 2.063 32.456 30.300 0.156 0.000 1.180 142 R HN 0.509 nan 8.270 nan 0.000 0.450 143 L N 3.535 124.483 121.223 -0.458 0.000 2.282 143 L HA 0.485 4.824 4.340 -0.001 0.000 0.288 143 L C -1.418 175.001 176.870 -0.753 0.000 1.033 143 L CA -0.482 53.800 54.840 -0.930 0.000 0.807 143 L CB 0.467 41.847 42.059 -1.132 0.000 1.209 143 L HN 0.552 nan 8.230 nan 0.000 0.423 144 Y N 3.633 123.612 120.300 -0.535 0.000 2.621 144 Y HA 0.562 5.112 4.550 -0.001 0.000 0.334 144 Y C -0.674 174.873 175.900 -0.589 0.000 1.074 144 Y CA -0.518 57.344 58.100 -0.398 0.000 1.149 144 Y CB 1.628 40.046 38.460 -0.071 0.000 1.302 144 Y HN 0.349 nan 8.280 nan 0.000 0.501 145 F N 0.823 120.811 119.950 0.063 0.000 2.458 145 F HA 0.228 4.755 4.527 -0.000 0.000 0.336 145 F C 0.984 176.842 175.800 0.096 0.000 1.114 145 F CA -1.257 56.714 58.000 -0.048 0.000 0.987 145 F CB 1.114 39.950 39.000 -0.273 0.000 1.130 145 F HN 0.568 nan 8.300 nan 0.000 0.458 146 D N 0.340 120.936 120.400 0.327 0.000 2.263 146 D HA -0.214 4.426 4.640 -0.001 0.000 0.208 146 D C 0.834 177.266 176.300 0.219 0.000 0.971 146 D CA 1.233 55.378 54.000 0.241 0.000 0.867 146 D CB -0.545 40.383 40.800 0.212 0.000 0.929 146 D HN 0.589 nan 8.370 nan 0.000 0.492 147 D N -0.136 120.435 120.400 0.285 0.000 2.352 147 D HA -0.034 4.605 4.640 -0.001 0.000 0.236 147 D C 0.206 176.589 176.300 0.138 0.000 1.148 147 D CA -0.049 54.068 54.000 0.194 0.000 0.844 147 D CB -0.173 40.752 40.800 0.209 0.000 0.933 147 D HN 0.144 nan 8.370 nan 0.000 0.507 148 E N -0.104 120.186 120.200 0.149 0.000 3.105 148 E HA 0.286 4.636 4.350 -0.001 0.000 0.198 148 E C 1.177 177.832 176.600 0.091 0.000 0.976 148 E CA -0.177 56.291 56.400 0.113 0.000 1.219 148 E CB 0.908 30.698 29.700 0.151 0.000 1.081 148 E HN 0.256 nan 8.360 nan 0.000 0.464 149 A N 1.076 123.941 122.820 0.076 0.000 1.896 149 A HA -0.336 3.983 4.320 -0.001 0.000 0.220 149 A C 2.121 179.723 177.584 0.030 0.000 1.206 149 A CA 1.885 53.950 52.037 0.048 0.000 0.647 149 A CB -0.390 18.635 19.000 0.041 0.000 0.828 149 A HN 0.270 nan 8.150 nan 0.000 0.455 150 Q N -1.103 118.715 119.800 0.029 0.000 2.096 150 Q HA -0.125 4.215 4.340 -0.001 0.000 0.204 150 Q C 2.427 178.438 176.000 0.020 0.000 0.982 150 Q CA 1.592 57.407 55.803 0.019 0.000 0.850 150 Q CB -0.380 28.368 28.738 0.017 0.000 0.901 150 Q HN 0.736 nan 8.270 nan 0.000 0.422 151 A N 1.145 123.985 122.820 0.034 0.000 1.897 151 A HA -0.159 4.161 4.320 -0.001 0.000 0.215 151 A C 1.729 179.333 177.584 0.034 0.000 1.181 151 A CA 1.264 53.328 52.037 0.045 0.000 0.620 151 A CB -0.371 18.673 19.000 0.073 0.000 0.821 151 A HN 0.280 nan 8.150 nan 0.000 0.443 152 N N 0.839 119.552 118.700 0.021 0.000 2.223 152 N HA -0.111 4.629 4.740 -0.001 0.000 0.185 152 N C 1.725 177.180 175.510 -0.092 0.000 1.016 152 N CA 1.491 54.499 53.050 -0.070 0.000 0.863 152 N CB -0.534 37.905 38.487 -0.081 0.000 0.983 152 N HN 0.480 nan 8.380 nan 0.000 0.429 153 A N 0.743 123.538 122.820 -0.040 0.000 2.015 153 A HA -0.041 4.279 4.320 -0.001 0.000 0.219 153 A C 1.933 179.498 177.584 -0.031 0.000 1.163 153 A CA 1.127 53.142 52.037 -0.036 0.000 0.646 153 A CB 0.028 19.018 19.000 -0.017 0.000 0.806 153 A HN 0.024 nan 8.150 nan 0.000 0.448 154 K N -1.033 119.354 120.400 -0.021 0.000 2.361 154 K HA 0.098 4.418 4.320 -0.001 0.000 0.194 154 K C 0.438 177.033 176.600 -0.010 0.000 1.032 154 K CA -0.098 56.183 56.287 -0.010 0.000 1.048 154 K CB -1.112 31.390 32.500 0.004 0.000 0.842 154 K HN 0.411 nan 8.250 nan 0.000 0.526 155 C N 4.931 124.217 119.300 -0.023 0.000 2.517 155 C HA 0.023 4.483 4.460 -0.001 0.000 0.403 155 C C -0.723 174.254 174.990 -0.021 0.000 1.467 155 C CA -1.299 57.712 59.018 -0.011 0.000 1.542 155 C CB 0.255 27.961 27.740 -0.057 0.000 2.482 155 C HN 0.300 nan 8.230 nan 0.000 0.610 156 P HA -0.061 nan 4.420 nan 0.000 0.226 156 P C 1.357 178.646 177.300 -0.019 0.000 1.153 156 P CA 1.188 64.282 63.100 -0.009 0.000 0.777 156 P CB 0.154 31.851 31.700 -0.005 0.000 0.794 157 V N -0.027 119.871 119.914 -0.026 0.000 2.341 157 V HA -0.116 4.003 4.120 -0.001 0.000 0.240 157 V C 2.537 178.634 176.094 0.006 0.000 1.035 157 V CA 0.950 63.222 62.300 -0.046 0.000 1.033 157 V CB -1.194 30.555 31.823 -0.123 0.000 0.678 157 V HN -0.019 nan 8.190 nan 0.000 0.464 158 L N 0.888 122.090 121.223 -0.035 0.000 2.129 158 L HA -0.166 4.174 4.340 -0.001 0.000 0.212 158 L C 2.074 178.927 176.870 -0.028 0.000 1.087 158 L CA 1.828 56.622 54.840 -0.076 0.000 0.757 158 L CB -1.092 40.764 42.059 -0.338 0.000 0.896 158 L HN 0.373 nan 8.230 nan 0.000 0.434 159 N N -1.035 117.649 118.700 -0.027 0.000 2.457 159 N HA -0.068 4.671 4.740 -0.001 0.000 0.180 159 N C 1.762 177.279 175.510 0.012 0.000 1.050 159 N CA 0.615 53.658 53.050 -0.012 0.000 0.906 159 N CB 0.101 38.578 38.487 -0.017 0.000 0.968 159 N HN 0.395 nan 8.380 nan 0.000 0.445 160 L N 0.923 122.165 121.223 0.032 0.000 2.291 160 L HA 0.083 4.423 4.340 -0.001 0.000 0.214 160 L C 0.556 177.468 176.870 0.069 0.000 1.120 160 L CA 0.344 55.214 54.840 0.051 0.000 0.799 160 L CB -0.010 42.086 42.059 0.062 0.000 0.925 160 L HN 0.030 nan 8.230 nan 0.000 0.446 161 I N 0.316 120.931 120.570 0.076 0.000 2.406 161 I HA -0.067 4.103 4.170 -0.001 0.000 0.293 161 I C 1.458 177.593 176.117 0.029 0.000 1.101 161 I CA 0.085 61.423 61.300 0.064 0.000 1.334 161 I CB 0.639 38.676 38.000 0.062 0.000 1.421 161 I HN 0.172 nan 8.210 nan 0.000 0.513 162 E N 4.214 124.430 120.200 0.026 0.000 2.068 162 E HA -0.224 4.126 4.350 -0.001 0.000 0.207 162 E C 0.370 176.973 176.600 0.005 0.000 1.032 162 E CA 1.378 57.787 56.400 0.014 0.000 0.839 162 E CB 0.149 29.857 29.700 0.013 0.000 0.758 162 E HN 0.571 nan 8.360 nan 0.000 0.457 163 Q N -0.068 119.732 119.800 -0.000 0.000 2.360 163 Q HA 0.123 4.462 4.340 -0.001 0.000 0.254 163 Q C -1.964 174.029 176.000 -0.011 0.000 0.975 163 Q CA -1.768 54.031 55.803 -0.007 0.000 0.912 163 Q CB 1.219 29.950 28.738 -0.011 0.000 1.212 163 Q HN 0.066 nan 8.270 nan 0.000 0.452 164 P HA -0.226 nan 4.420 nan 0.000 0.217 164 P C 0.734 178.024 177.300 -0.017 0.000 1.148 164 P CA 1.479 64.571 63.100 -0.015 0.000 0.834 164 P CB 0.493 32.185 31.700 -0.012 0.000 0.783 165 Q N -0.830 118.960 119.800 -0.018 0.000 2.124 165 Q HA -0.084 4.256 4.340 -0.001 0.000 0.202 165 Q C 2.160 178.143 176.000 -0.028 0.000 0.977 165 Q CA 1.264 57.054 55.803 -0.021 0.000 0.850 165 Q CB -0.651 28.074 28.738 -0.022 0.000 0.901 165 Q HN 0.304 nan 8.270 nan 0.000 0.429 166 R N 0.335 120.815 120.500 -0.032 0.000 2.148 166 R HA 0.012 4.351 4.340 -0.001 0.000 0.227 166 R C 2.098 178.372 176.300 -0.042 0.000 1.103 166 R CA 0.890 56.961 56.100 -0.047 0.000 0.983 166 R CB -0.139 30.129 30.300 -0.053 0.000 0.874 166 R HN 0.236 nan 8.270 nan 0.000 0.451 167 R N 0.742 121.226 120.500 -0.026 0.000 2.115 167 R HA -0.119 4.220 4.340 -0.001 0.000 0.230 167 R C 1.887 178.183 176.300 -0.007 0.000 1.111 167 R CA 1.149 57.237 56.100 -0.020 0.000 0.976 167 R CB -0.079 30.199 30.300 -0.037 0.000 0.870 167 R HN 0.303 nan 8.270 nan 0.000 0.445 168 E N -0.221 119.976 120.200 -0.006 0.000 2.153 168 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 168 E C 1.898 178.521 176.600 0.037 0.000 0.988 168 E CA 1.707 58.116 56.400 0.014 0.000 0.811 168 E CB 0.023 29.725 29.700 0.003 0.000 0.746 168 E HN 0.433 nan 8.360 nan 0.000 0.466 169 T N -0.838 113.719 114.554 0.005 0.000 2.897 169 T HA -0.133 4.217 4.350 -0.001 0.000 0.271 169 T C 1.635 176.397 174.700 0.103 0.000 1.084 169 T CA 0.799 62.890 62.100 -0.014 0.000 1.123 169 T CB -0.186 68.620 68.868 -0.102 0.000 0.865 169 T HN 0.117 nan 8.240 nan 0.000 0.496 170 L N -0.149 121.179 121.223 0.175 0.000 2.591 170 L HA 0.404 4.743 4.340 -0.001 0.000 0.228 170 L C 0.313 177.406 176.870 0.372 0.000 1.133 170 L CA -0.014 55.043 54.840 0.362 0.000 0.880 170 L CB -0.210 42.031 42.059 0.303 0.000 1.033 170 L HN 0.292 nan 8.230 nan 0.000 0.450 171 I N 0.649 121.382 120.570 0.272 0.000 2.315 171 I HA 0.265 4.435 4.170 -0.001 0.000 0.291 171 I C 0.667 176.936 176.117 0.254 0.000 1.006 171 I CA -0.176 61.245 61.300 0.201 0.000 1.265 171 I CB 1.340 39.418 38.000 0.130 0.000 1.387 171 I HN -0.081 nan 8.210 nan 0.000 0.475 172 A N 5.126 128.045 122.820 0.165 0.000 2.401 172 A HA 0.653 4.972 4.320 -0.001 0.000 0.259 172 A C 0.343 178.111 177.584 0.307 0.000 1.103 172 A CA -0.517 51.667 52.037 0.244 0.000 0.789 172 A CB 0.212 19.213 19.000 0.001 0.000 1.035 172 A HN 0.719 nan 8.150 nan 0.000 0.491 173 K N 2.745 123.317 120.400 0.286 0.000 2.264 173 K HA 0.433 4.753 4.320 -0.001 0.000 0.277 173 K C 0.185 176.903 176.600 0.197 0.000 1.067 173 K CA -0.562 55.858 56.287 0.223 0.000 0.900 173 K CB 0.393 32.970 32.500 0.128 0.000 1.124 173 K HN 0.915 nan 8.250 nan 0.000 0.469 174 R N 1.582 122.178 120.500 0.159 0.000 2.570 174 R HA 0.346 4.685 4.340 -0.001 0.000 0.277 174 R C 0.199 176.405 176.300 -0.158 0.000 1.039 174 R CA 0.668 56.627 56.100 -0.236 0.000 1.065 174 R CB -0.261 29.863 30.300 -0.294 0.000 0.964 174 R HN 0.992 nan 8.270 nan 0.000 0.428 175 C N 0.778 119.945 119.300 -0.221 0.000 3.221 175 C HA 0.727 5.187 4.460 -0.001 0.000 0.371 175 C C -0.871 174.034 174.990 -0.142 0.000 2.951 175 C CA -0.918 58.026 59.018 -0.124 0.000 1.273 175 C CB 1.334 29.034 27.740 -0.067 0.000 3.371 175 C HN 0.902 nan 8.230 nan 0.000 0.457 176 E N -0.541 119.607 120.200 -0.086 0.000 2.321 176 E HA 0.685 5.035 4.350 -0.001 0.000 0.278 176 E C -2.017 174.558 176.600 -0.042 0.000 0.902 176 E CA -0.415 55.945 56.400 -0.067 0.000 0.758 176 E CB 2.372 32.039 29.700 -0.054 0.000 1.213 176 E HN 0.655 nan 8.360 nan 0.000 0.426 177 V N 4.561 124.457 119.914 -0.029 0.000 2.447 177 V HA 0.264 4.384 4.120 -0.001 0.000 0.292 177 V C -0.675 175.419 176.094 0.000 0.000 1.021 177 V CA -0.643 61.648 62.300 -0.014 0.000 0.850 177 V CB 1.639 33.453 31.823 -0.015 0.000 1.005 177 V HN 0.963 nan 8.190 nan 0.000 0.426 178 D N 4.129 124.529 120.400 0.001 0.000 2.723 178 D HA -0.186 4.453 4.640 -0.001 0.000 0.236 178 D C 1.278 177.580 176.300 0.003 0.000 1.138 178 D CA 1.349 55.353 54.000 0.006 0.000 0.676 178 D CB -0.858 39.952 40.800 0.017 0.000 1.069 178 D HN 1.443 nan 8.370 nan 0.000 0.430 179 G N 0.415 109.212 108.800 -0.005 0.000 2.168 179 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.257 179 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.257 179 G C 0.249 175.144 174.900 -0.008 0.000 0.997 179 G CA 1.138 46.233 45.100 -0.009 0.000 0.708 179 G HN 0.638 nan 8.290 nan 0.000 0.520 180 K N 0.610 121.007 120.400 -0.004 0.000 2.164 180 K HA 0.566 4.886 4.320 -0.001 0.000 0.258 180 K C 0.344 176.932 176.600 -0.019 0.000 0.951 180 K CA -0.382 55.908 56.287 0.005 0.000 0.844 180 K CB 0.845 33.365 32.500 0.034 0.000 1.099 180 K HN 0.020 nan 8.250 nan 0.000 0.435 181 T N 2.199 116.740 114.554 -0.022 0.000 2.817 181 T HA 0.349 4.699 4.350 -0.001 0.000 0.295 181 T C -0.283 174.376 174.700 -0.070 0.000 0.958 181 T CA -0.309 61.743 62.100 -0.080 0.000 1.157 181 T CB 0.842 69.669 68.868 -0.068 0.000 0.898 181 T HN 0.632 nan 8.240 nan 0.000 0.536 182 A N 3.116 125.836 122.820 -0.167 0.000 2.527 182 A HA 0.832 5.151 4.320 -0.001 0.000 0.293 182 A C -1.788 175.672 177.584 -0.207 0.000 1.117 182 A CA -0.966 51.022 52.037 -0.081 0.000 0.723 182 A CB 1.404 20.378 19.000 -0.043 0.000 1.313 182 A HN 0.745 nan 8.150 nan 0.000 0.411 183 Y N -0.328 120.008 120.300 0.060 0.000 2.433 183 Y HA 0.589 5.138 4.550 -0.000 0.000 0.337 183 Y C 0.100 176.024 175.900 0.039 0.000 1.026 183 Y CA -0.467 57.687 58.100 0.091 0.000 1.037 183 Y CB 2.013 40.579 38.460 0.177 0.000 1.245 183 Y HN 0.780 nan 8.280 nan 0.000 0.443 184 R N 3.413 124.029 120.500 0.194 0.000 2.294 184 R HA 0.563 4.903 4.340 -0.001 0.000 0.319 184 R C -1.990 174.447 176.300 0.229 0.000 0.984 184 R CA -0.514 55.646 56.100 0.100 0.000 0.861 184 R CB 0.623 30.944 30.300 0.035 0.000 1.104 184 R HN 0.675 nan 8.270 nan 0.000 0.451 185 F N 4.750 124.707 119.950 0.012 0.000 2.716 185 F HA 0.340 4.867 4.527 -0.001 0.000 0.354 185 F C -1.282 174.624 175.800 0.178 0.000 1.168 185 F CA -0.862 57.208 58.000 0.116 0.000 1.045 185 F CB 1.099 40.201 39.000 0.171 0.000 1.311 185 F HN 0.500 nan 8.300 nan 0.000 0.477 186 D N 6.375 126.651 120.400 -0.206 0.000 2.210 186 D HA 0.445 5.084 4.640 -0.001 0.000 0.249 186 D C -0.104 175.997 176.300 -0.330 0.000 1.062 186 D CA 0.119 54.055 54.000 -0.106 0.000 0.891 186 D CB 2.403 43.252 40.800 0.082 0.000 1.186 186 D HN 0.421 nan 8.370 nan 0.000 0.432 187 I N 1.646 122.169 120.570 -0.078 0.000 2.404 187 I HA 0.328 4.497 4.170 -0.001 0.000 0.293 187 I C 0.311 176.499 176.117 0.118 0.000 0.992 187 I CA -0.692 60.570 61.300 -0.062 0.000 1.149 187 I CB 1.410 39.456 38.000 0.077 0.000 1.315 187 I HN -0.040 nan 8.210 nan 0.000 0.446 188 R N 5.965 126.505 120.500 0.066 0.000 2.310 188 R HA 0.445 4.785 4.340 -0.001 0.000 0.316 188 R C 0.654 177.054 176.300 0.166 0.000 1.004 188 R CA -0.438 55.731 56.100 0.116 0.000 0.900 188 R CB 1.450 31.755 30.300 0.009 0.000 1.152 188 R HN 0.670 nan 8.270 nan 0.000 0.513 189 I N 0.713 121.424 120.570 0.235 0.000 2.226 189 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 189 I C 0.998 177.259 176.117 0.240 0.000 1.100 189 I CA 1.479 62.960 61.300 0.302 0.000 1.374 189 I CB 0.103 38.181 38.000 0.130 0.000 1.057 189 I HN 0.499 nan 8.210 nan 0.000 0.413 190 Q N -0.698 119.179 119.800 0.129 0.000 2.418 190 Q HA 0.464 4.804 4.340 -0.001 0.000 0.282 190 Q C -0.266 175.753 176.000 0.032 0.000 1.044 190 Q CA 0.074 55.921 55.803 0.074 0.000 0.813 190 Q CB 2.319 31.089 28.738 0.054 0.000 1.428 190 Q HN 0.315 nan 8.270 nan 0.000 0.402 191 G N 1.846 110.653 108.800 0.011 0.000 2.512 191 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.240 191 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.240 191 G C -1.264 173.618 174.900 -0.030 0.000 1.246 191 G CA -0.034 45.059 45.100 -0.013 0.000 0.919 191 G HN 0.732 nan 8.290 nan 0.000 0.577 192 E N 0.973 121.146 120.200 -0.045 0.000 2.585 192 E HA 0.415 4.764 4.350 -0.001 0.000 0.252 192 E C 1.136 177.694 176.600 -0.070 0.000 0.981 192 E CA 0.946 57.311 56.400 -0.058 0.000 0.943 192 E CB -0.289 29.370 29.700 -0.069 0.000 0.923 192 E HN 2.498 nan 8.360 nan 0.000 0.486 193 G N 2.331 111.090 108.800 -0.067 0.000 2.273 193 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.280 193 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.280 193 G C -0.032 174.812 174.900 -0.092 0.000 1.047 193 G CA 0.258 45.310 45.100 -0.079 0.000 0.869 193 G HN 0.730 nan 8.290 nan 0.000 0.502 194 E N 0.722 120.874 120.200 -0.081 0.000 2.417 194 E HA 0.274 4.623 4.350 -0.001 0.000 0.261 194 E C 0.786 177.263 176.600 -0.205 0.000 1.000 194 E CA 0.150 56.497 56.400 -0.089 0.000 0.919 194 E CB 0.264 29.939 29.700 -0.043 0.000 0.955 194 E HN 0.255 nan 8.360 nan 0.000 0.455 195 T N 3.333 117.690 114.554 -0.329 0.000 2.928 195 T HA 0.036 4.386 4.350 -0.001 0.000 0.305 195 T C 0.029 174.189 174.700 -0.901 0.000 1.035 195 T CA -0.582 61.174 62.100 -0.573 0.000 1.145 195 T CB 0.836 69.296 68.868 -0.679 0.000 0.963 195 T HN 0.268 nan 8.240 nan 0.000 0.545 196 V N 4.400 123.937 119.914 -0.628 0.000 2.585 196 V HA 0.175 4.294 4.120 -0.001 0.000 0.296 196 V C -0.256 175.297 176.094 -0.901 0.000 1.035 196 V CA 0.409 62.346 62.300 -0.605 0.000 1.084 196 V CB -0.436 31.127 31.823 -0.434 0.000 0.953 196 V HN 0.622 nan 8.190 nan 0.000 0.483 197 F N 4.724 124.449 119.950 -0.375 0.000 2.520 197 F HA 0.691 5.217 4.527 -0.000 0.000 0.322 197 F C -0.197 175.414 175.800 -0.315 0.000 1.103 197 F CA -0.958 56.856 58.000 -0.310 0.000 0.926 197 F CB 1.433 40.349 39.000 -0.139 0.000 1.154 197 F HN 0.251 nan 8.300 nan 0.000 0.453 198 F N 0.585 120.738 119.950 0.337 0.000 2.483 198 F HA 0.502 5.028 4.527 -0.001 0.000 0.329 198 F C -0.198 175.703 175.800 0.169 0.000 1.064 198 F CA -0.964 57.193 58.000 0.262 0.000 0.986 198 F CB 1.176 40.386 39.000 0.350 0.000 1.218 198 F HN 0.274 nan 8.300 nan 0.000 0.484 199 D N 1.060 121.664 120.400 0.341 0.000 2.629 199 D HA 0.547 5.187 4.640 -0.001 0.000 0.250 199 D C -1.235 175.145 176.300 0.134 0.000 1.126 199 D CA -0.244 53.807 54.000 0.085 0.000 0.852 199 D CB 1.018 41.854 40.800 0.059 0.000 1.335 199 D HN 0.287 nan 8.370 nan 0.000 0.518 200 F N 0.000 119.969 119.950 0.031 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.983 58.000 -0.029 0.000 1.383 200 F CB 0.000 38.941 39.000 -0.099 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574