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 3pcm_1_F 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 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.055 121.627 120.570 0.002 0.000 2.575 2 I HA 0.297 4.467 4.170 -0.001 0.000 0.285 2 I C 0.280 176.399 176.117 0.002 0.000 1.085 2 I CA -0.004 61.297 61.300 0.002 0.000 1.403 2 I CB 0.557 38.559 38.000 0.003 0.000 1.409 2 I HN 0.322 nan 8.210 nan 0.000 0.557 3 E N 4.900 125.101 120.200 0.002 0.000 2.234 3 E HA 0.482 4.832 4.350 -0.001 0.000 0.266 3 E C -0.689 175.912 176.600 0.002 0.000 0.877 3 E CA -0.852 55.549 56.400 0.002 0.000 0.758 3 E CB 2.622 32.323 29.700 0.001 0.000 1.170 3 E HN 0.215 nan 8.360 nan 0.000 0.415 4 L N 1.220 122.444 121.223 0.002 0.000 2.635 4 L HA 0.428 4.767 4.340 -0.001 0.000 0.250 4 L C 0.411 177.282 176.870 0.001 0.000 1.117 4 L CA -0.766 54.075 54.840 0.002 0.000 0.834 4 L CB 0.176 42.237 42.059 0.003 0.000 1.544 4 L HN 0.457 nan 8.230 nan 0.000 0.511 5 L N 2.473 123.696 121.223 0.001 0.000 2.416 5 L HA 0.206 4.546 4.340 -0.001 0.000 0.272 5 L C -1.768 175.103 176.870 0.001 0.000 1.161 5 L CA -1.589 53.251 54.840 0.001 0.000 0.845 5 L CB 0.197 42.257 42.059 0.000 0.000 1.119 5 L HN 0.480 nan 8.230 nan 0.000 0.464 6 P HA 0.089 nan 4.420 nan 0.000 0.275 6 P C -0.588 176.713 177.300 0.003 0.000 1.227 6 P CA -0.419 62.682 63.100 0.001 0.000 0.781 6 P CB 0.790 32.491 31.700 0.000 0.000 0.906 7 E N 1.247 121.450 120.200 0.004 0.000 2.390 7 E HA 0.090 4.439 4.350 -0.001 0.000 0.261 7 E C -0.444 176.161 176.600 0.008 0.000 1.076 7 E CA -0.342 56.063 56.400 0.008 0.000 0.905 7 E CB 0.461 30.168 29.700 0.012 0.000 0.984 7 E HN 0.349 nan 8.360 nan 0.000 0.427 8 T N 5.333 119.892 114.554 0.009 0.000 2.902 8 T HA 0.138 4.487 4.350 -0.001 0.000 0.301 8 T C -2.208 172.500 174.700 0.014 0.000 1.012 8 T CA -0.892 61.214 62.100 0.009 0.000 1.151 8 T CB 0.567 69.439 68.868 0.007 0.000 0.946 8 T HN 0.390 nan 8.240 nan 0.000 0.542 9 P HA 0.230 nan 4.420 nan 0.000 0.271 9 P C -0.244 177.069 177.300 0.022 0.000 1.216 9 P CA -0.383 62.724 63.100 0.012 0.000 0.776 9 P CB 0.583 32.286 31.700 0.004 0.000 0.881 10 S N 2.202 117.921 115.700 0.031 0.000 2.603 10 S HA 0.244 4.713 4.470 -0.001 0.000 0.268 10 S C -0.553 174.069 174.600 0.036 0.000 1.317 10 S CA -0.318 57.915 58.200 0.055 0.000 1.012 10 S CB -0.056 63.189 63.200 0.076 0.000 0.926 10 S HN 0.298 nan 8.310 nan 0.000 0.539 11 Q N 1.241 121.069 119.800 0.047 0.000 2.416 11 Q HA 0.261 4.601 4.340 -0.001 0.000 0.281 11 Q C -0.494 175.534 176.000 0.045 0.000 1.067 11 Q CA -0.621 55.198 55.803 0.028 0.000 0.809 11 Q CB 1.588 30.334 28.738 0.012 0.000 1.418 11 Q HN 0.785 nan 8.270 nan 0.000 0.411 12 T N 0.010 114.581 114.554 0.028 0.000 2.906 12 T HA 0.158 4.508 4.350 -0.001 0.000 0.320 12 T C 1.250 175.969 174.700 0.032 0.000 1.088 12 T CA 0.805 62.928 62.100 0.038 0.000 1.120 12 T CB 0.536 69.408 68.868 0.006 0.000 1.000 12 T HN 0.635 nan 8.240 nan 0.000 0.550 13 A N 3.386 126.241 122.820 0.057 0.000 2.015 13 A HA 0.436 4.756 4.320 -0.001 0.000 0.219 13 A C 1.474 179.021 177.584 -0.062 0.000 1.163 13 A CA 1.172 53.199 52.037 -0.016 0.000 0.646 13 A CB -1.443 17.569 19.000 0.020 0.000 0.806 13 A HN 2.048 nan 8.150 nan 0.000 0.448 14 G N -1.853 106.917 108.800 -0.050 0.000 2.781 14 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.683 14 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.683 14 G C -1.306 173.499 174.900 -0.157 0.000 1.390 14 G CA -0.189 44.851 45.100 -0.100 0.000 0.850 14 G HN 0.191 nan 8.290 nan 0.000 0.557 15 P HA -0.021 nan 4.420 nan 0.000 0.219 15 P C 0.780 177.896 177.300 -0.306 0.000 1.150 15 P CA 1.477 64.338 63.100 -0.400 0.000 0.814 15 P CB -0.002 31.287 31.700 -0.685 0.000 0.787 16 Y N -0.766 119.553 120.300 0.033 0.000 2.596 16 Y HA 0.151 4.701 4.550 -0.001 0.000 0.316 16 Y C 2.182 178.075 175.900 -0.012 0.000 1.156 16 Y CA -1.000 57.138 58.100 0.063 0.000 1.300 16 Y CB -1.306 37.165 38.460 0.018 0.000 1.130 16 Y HN -0.213 nan 8.280 nan 0.000 0.518 17 V N 0.090 119.960 119.914 -0.074 0.000 2.453 17 V HA -0.359 3.760 4.120 -0.001 0.000 0.252 17 V C 1.846 177.768 176.094 -0.287 0.000 1.068 17 V CA 2.305 64.441 62.300 -0.274 0.000 1.070 17 V CB -0.227 31.320 31.823 -0.460 0.000 0.664 17 V HN 0.551 nan 8.190 nan 0.000 0.461 18 H N 0.740 119.831 119.070 0.035 0.000 2.353 18 H HA -0.172 4.383 4.556 -0.000 0.000 0.298 18 H C 2.269 177.600 175.328 0.006 0.000 1.103 18 H CA 2.418 58.501 56.048 0.058 0.000 1.293 18 H CB -0.589 29.292 29.762 0.199 0.000 1.372 18 H HN 0.635 nan 8.280 nan 0.000 0.501 19 I N -0.938 119.717 120.570 0.143 0.000 2.399 19 I HA -0.145 4.025 4.170 -0.001 0.000 0.254 19 I C 2.153 178.265 176.117 -0.009 0.000 1.146 19 I CA 2.017 63.350 61.300 0.056 0.000 1.412 19 I CB -0.398 37.628 38.000 0.042 0.000 1.076 19 I HN 0.272 nan 8.210 nan 0.000 0.432 20 G N 1.211 109.979 108.800 -0.054 0.000 2.576 20 G HA2 0.228 4.188 3.960 -0.001 0.000 0.210 20 G HA3 0.228 4.188 3.960 -0.001 0.000 0.210 20 G C 1.474 176.302 174.900 -0.119 0.000 1.143 20 G CA 0.109 45.152 45.100 -0.095 0.000 0.819 20 G HN 0.407 nan 8.290 nan 0.000 0.534 21 L N -0.305 120.811 121.223 -0.178 0.000 2.858 21 L HA 0.513 4.853 4.340 -0.001 0.000 0.251 21 L C 0.867 177.779 176.870 0.070 0.000 1.149 21 L CA 0.238 54.992 54.840 -0.143 0.000 0.955 21 L CB 0.958 42.636 42.059 -0.635 0.000 1.289 21 L HN 0.206 nan 8.230 nan 0.000 0.542 22 A N -0.181 122.655 122.820 0.026 0.000 3.464 22 A HA 0.384 4.703 4.320 -0.001 0.000 0.243 22 A C 0.529 178.054 177.584 -0.099 0.000 1.100 22 A CA -0.345 51.666 52.037 -0.044 0.000 0.957 22 A CB -0.002 19.187 19.000 0.315 0.000 1.340 22 A HN 0.065 nan 8.150 nan 0.000 0.645 23 L N 0.309 121.451 121.223 -0.134 0.000 2.010 23 L HA -0.258 4.082 4.340 -0.001 0.000 0.219 23 L C 2.382 179.179 176.870 -0.121 0.000 1.077 23 L CA 2.645 57.428 54.840 -0.096 0.000 0.773 23 L CB -0.589 41.419 42.059 -0.085 0.000 0.892 23 L HN 0.790 nan 8.230 nan 0.000 0.436 24 E N -0.765 119.294 120.200 -0.234 0.000 2.035 24 E HA -0.318 4.032 4.350 -0.001 0.000 0.204 24 E C 2.249 178.766 176.600 -0.138 0.000 1.025 24 E CA 1.652 57.929 56.400 -0.205 0.000 0.835 24 E CB -0.284 29.224 29.700 -0.321 0.000 0.764 24 E HN 0.466 nan 8.360 nan 0.000 0.457 25 A N 0.822 123.536 122.820 -0.176 0.000 1.917 25 A HA -0.241 4.079 4.320 -0.001 0.000 0.219 25 A C 2.394 179.947 177.584 -0.051 0.000 1.182 25 A CA 2.294 54.226 52.037 -0.176 0.000 0.633 25 A CB -1.072 17.783 19.000 -0.242 0.000 0.819 25 A HN 0.433 nan 8.150 nan 0.000 0.448 26 A N -1.862 120.994 122.820 0.059 0.000 2.024 26 A HA 0.281 4.600 4.320 -0.001 0.000 0.220 26 A C 2.030 179.672 177.584 0.096 0.000 1.164 26 A CA 1.770 53.900 52.037 0.155 0.000 0.643 26 A CB -1.073 18.012 19.000 0.142 0.000 0.806 26 A HN 2.161 nan 8.150 nan 0.000 0.451 27 G N -1.437 107.384 108.800 0.034 0.000 2.164 27 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.212 27 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.212 27 G C -0.405 174.495 174.900 0.000 0.000 1.031 27 G CA 0.087 45.197 45.100 0.018 0.000 0.730 27 G HN 0.500 nan 8.290 nan 0.000 0.501 28 N N 0.413 119.106 118.700 -0.012 0.000 2.404 28 N HA 0.690 5.429 4.740 -0.001 0.000 0.297 28 N C -2.518 172.973 175.510 -0.033 0.000 1.163 28 N CA -1.575 51.463 53.050 -0.019 0.000 0.864 28 N CB 1.699 40.176 38.487 -0.016 0.000 1.247 28 N HN 0.045 nan 8.380 nan 0.000 0.510 29 P HA 0.112 nan 4.420 nan 0.000 0.272 29 P C -0.131 177.147 177.300 -0.038 0.000 1.223 29 P CA -0.115 62.967 63.100 -0.030 0.000 0.784 29 P CB 0.190 31.878 31.700 -0.021 0.000 0.923 30 T N -0.057 114.472 114.554 -0.042 0.000 2.923 30 T HA 0.609 4.958 4.350 -0.001 0.000 0.281 30 T C 0.386 175.072 174.700 -0.023 0.000 0.995 30 T CA -0.850 61.222 62.100 -0.045 0.000 0.985 30 T CB 1.243 70.070 68.868 -0.068 0.000 1.114 30 T HN 0.228 nan 8.240 nan 0.000 0.548 31 R N -0.096 120.396 120.500 -0.013 0.000 2.606 31 R HA 0.391 4.730 4.340 -0.001 0.000 0.249 31 R C 0.988 177.296 176.300 0.013 0.000 1.127 31 R CA -0.820 55.281 56.100 0.001 0.000 1.133 31 R CB 0.247 30.550 30.300 0.006 0.000 1.243 31 R HN 0.616 nan 8.270 nan 0.000 0.558 32 D N 0.938 121.350 120.400 0.020 0.000 2.103 32 D HA -0.153 4.486 4.640 -0.001 0.000 0.190 32 D C -0.021 176.306 176.300 0.045 0.000 0.997 32 D CA 1.742 55.759 54.000 0.029 0.000 0.833 32 D CB 0.168 40.986 40.800 0.030 0.000 0.961 32 D HN 0.352 nan 8.370 nan 0.000 0.447 33 Q N 0.336 120.170 119.800 0.057 0.000 2.316 33 Q HA 0.401 4.741 4.340 -0.001 0.000 0.264 33 Q C -0.602 175.456 176.000 0.097 0.000 0.987 33 Q CA -0.515 55.343 55.803 0.091 0.000 0.852 33 Q CB 2.332 31.134 28.738 0.108 0.000 1.287 33 Q HN 0.005 nan 8.270 nan 0.000 0.448 34 E N 2.321 122.600 120.200 0.132 0.000 2.314 34 E HA 0.386 4.736 4.350 -0.001 0.000 0.272 34 E C -0.851 175.898 176.600 0.248 0.000 0.884 34 E CA -0.631 55.855 56.400 0.143 0.000 0.753 34 E CB 2.313 32.063 29.700 0.083 0.000 1.213 34 E HN 0.553 nan 8.360 nan 0.000 0.432 35 I N 2.438 123.158 120.570 0.251 0.000 2.322 35 I HA 0.249 4.418 4.170 -0.001 0.000 0.292 35 I C 0.331 176.726 176.117 0.464 0.000 1.060 35 I CA -0.163 61.313 61.300 0.292 0.000 1.309 35 I CB 0.641 38.727 38.000 0.143 0.000 1.415 35 I HN 0.288 nan 8.210 nan 0.000 0.492 36 W N 6.137 127.511 121.300 0.124 0.000 3.698 36 W HA 0.194 4.853 4.660 -0.001 0.000 0.348 36 W C 0.222 176.778 176.519 0.061 0.000 1.157 36 W CA -0.568 56.830 57.345 0.089 0.000 0.951 36 W CB 1.382 30.905 29.460 0.105 0.000 1.671 36 W HN 0.516 nan 8.180 nan 0.000 0.615 37 N N 1.857 120.143 118.700 -0.690 0.000 2.346 37 N HA 0.055 4.795 4.740 -0.001 0.000 0.225 37 N C -0.493 174.973 175.510 -0.074 0.000 1.144 37 N CA 0.071 52.822 53.050 -0.499 0.000 0.837 37 N CB -0.092 37.955 38.487 -0.734 0.000 1.069 37 N HN 0.214 nan 8.380 nan 0.000 0.487 38 R N 0.366 120.897 120.500 0.052 0.000 2.363 38 R HA 0.311 4.651 4.340 -0.001 0.000 0.297 38 R C 0.119 176.451 176.300 0.052 0.000 1.208 38 R CA -0.441 55.739 56.100 0.133 0.000 1.121 38 R CB 0.368 30.757 30.300 0.148 0.000 1.124 38 R HN -0.004 nan 8.270 nan 0.000 0.561 39 L N 1.664 122.892 121.223 0.007 0.000 2.179 39 L HA 0.236 4.575 4.340 -0.001 0.000 0.208 39 L C 0.788 177.573 176.870 -0.142 0.000 1.096 39 L CA 1.134 55.881 54.840 -0.155 0.000 0.779 39 L CB -0.025 41.923 42.059 -0.185 0.000 0.922 39 L HN 0.497 nan 8.230 nan 0.000 0.443 40 A N -0.687 122.183 122.820 0.084 0.000 2.342 40 A HA 0.561 4.881 4.320 -0.001 0.000 0.323 40 A C -0.282 177.379 177.584 0.128 0.000 1.125 40 A CA -0.619 51.516 52.037 0.162 0.000 0.785 40 A CB 0.680 19.719 19.000 0.065 0.000 1.221 40 A HN 0.030 nan 8.150 nan 0.000 0.463 41 K N 2.827 123.312 120.400 0.141 0.000 2.172 41 K HA 0.334 4.654 4.320 -0.001 0.000 0.276 41 K C -1.862 174.883 176.600 0.241 0.000 1.013 41 K CA -1.887 54.483 56.287 0.137 0.000 0.913 41 K CB 1.287 33.841 32.500 0.090 0.000 1.055 41 K HN 0.302 nan 8.250 nan 0.000 0.461 42 P HA -0.274 nan 4.420 nan 0.000 0.219 42 P C 0.297 177.661 177.300 0.106 0.000 1.151 42 P CA 1.519 64.702 63.100 0.137 0.000 0.850 42 P CB 0.069 31.785 31.700 0.028 0.000 0.784 43 D N -1.754 118.719 120.400 0.121 0.000 2.352 43 D HA 0.098 4.738 4.640 -0.001 0.000 0.236 43 D C 0.033 176.411 176.300 0.129 0.000 1.148 43 D CA -0.266 53.783 54.000 0.082 0.000 0.844 43 D CB -0.076 40.750 40.800 0.045 0.000 0.933 43 D HN 0.019 nan 8.370 nan 0.000 0.507 44 A N 2.236 125.209 122.820 0.254 0.000 2.289 44 A HA 0.453 4.772 4.320 -0.001 0.000 0.298 44 A C -2.236 175.467 177.584 0.198 0.000 1.208 44 A CA -1.373 50.767 52.037 0.172 0.000 0.845 44 A CB 0.562 19.626 19.000 0.107 0.000 1.125 44 A HN 0.112 nan 8.150 nan 0.000 0.517 45 P HA 0.379 nan 4.420 nan 0.000 0.267 45 P C 0.473 177.736 177.300 -0.061 0.000 1.200 45 P CA 1.222 64.323 63.100 0.002 0.000 0.772 45 P CB 0.723 32.390 31.700 -0.055 0.000 0.855 46 G N 1.060 109.841 108.800 -0.032 0.000 2.497 46 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.686 46 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.686 46 G C -1.155 173.769 174.900 0.041 0.000 1.288 46 G CA -0.781 44.267 45.100 -0.085 0.000 0.899 46 G HN 0.676 nan 8.290 nan 0.000 0.608 47 E N 0.517 120.708 120.200 -0.014 0.000 2.166 47 E HA 0.249 4.599 4.350 -0.001 0.000 0.279 47 E C 0.361 177.017 176.600 0.093 0.000 1.095 47 E CA -0.446 55.984 56.400 0.052 0.000 0.888 47 E CB 0.024 29.712 29.700 -0.020 0.000 1.041 47 E HN 0.496 nan 8.360 nan 0.000 0.414 48 H N 5.133 124.188 119.070 -0.025 0.000 2.764 48 H HA 0.252 4.808 4.556 -0.000 0.000 0.341 48 H C 0.453 175.803 175.328 0.036 0.000 1.072 48 H CA -0.028 56.030 56.048 0.017 0.000 1.444 48 H CB 0.728 30.509 29.762 0.033 0.000 1.458 48 H HN 0.496 nan 8.280 nan 0.000 0.572 49 I N 0.368 121.033 120.570 0.159 0.000 3.095 49 I HA 0.396 4.566 4.170 -0.001 0.000 0.310 49 I C -1.695 174.523 176.117 0.168 0.000 1.196 49 I CA -1.373 60.020 61.300 0.156 0.000 0.985 49 I CB 2.463 40.590 38.000 0.212 0.000 1.250 49 I HN 0.303 nan 8.210 nan 0.000 0.446 50 L N 4.215 125.524 121.223 0.143 0.000 2.313 50 L HA 0.643 4.982 4.340 -0.001 0.000 0.283 50 L C -1.500 175.433 176.870 0.106 0.000 1.013 50 L CA -0.246 54.650 54.840 0.094 0.000 0.816 50 L CB 1.451 43.553 42.059 0.071 0.000 1.236 50 L HN 0.603 nan 8.230 nan 0.000 0.419 51 L N 6.603 127.873 121.223 0.078 0.000 2.317 51 L HA 0.673 5.013 4.340 -0.001 0.000 0.281 51 L C -0.689 176.083 176.870 -0.163 0.000 1.024 51 L CA -0.861 54.047 54.840 0.114 0.000 0.810 51 L CB 1.687 43.919 42.059 0.288 0.000 1.240 51 L HN 0.590 nan 8.230 nan 0.000 0.427 52 L N 0.740 121.725 121.223 -0.397 0.000 2.568 52 L HA 1.060 5.399 4.340 -0.001 0.000 0.257 52 L C -0.662 175.609 176.870 -0.999 0.000 1.024 52 L CA -0.379 53.949 54.840 -0.853 0.000 0.854 52 L CB 1.351 43.134 42.059 -0.460 0.000 1.460 52 L HN 0.672 nan 8.230 nan 0.000 0.409 53 G N 0.506 108.540 108.800 -1.278 0.000 2.325 53 G HA2 0.414 4.373 3.960 -0.001 0.000 0.297 53 G HA3 0.414 4.373 3.960 -0.001 0.000 0.297 53 G C -2.063 172.494 174.900 -0.572 0.000 1.448 53 G CA -0.657 44.028 45.100 -0.692 0.000 0.838 53 G HN 0.827 nan 8.290 nan 0.000 0.579 54 Q N -1.433 118.265 119.800 -0.170 0.000 2.306 54 Q HA 0.768 5.108 4.340 -0.001 0.000 0.269 54 Q C -0.869 175.099 176.000 -0.053 0.000 1.053 54 Q CA -1.108 54.618 55.803 -0.129 0.000 0.879 54 Q CB 2.932 31.512 28.738 -0.264 0.000 1.344 54 Q HN 0.435 nan 8.270 nan 0.000 0.464 55 V N 1.166 120.974 119.914 -0.177 0.000 2.531 55 V HA 0.433 4.553 4.120 -0.001 0.000 0.301 55 V C -1.448 174.472 176.094 -0.290 0.000 1.034 55 V CA -0.832 61.420 62.300 -0.079 0.000 0.865 55 V CB 0.843 32.711 31.823 0.075 0.000 0.995 55 V HN 0.604 nan 8.190 nan 0.000 0.424 56 Y N 2.122 122.467 120.300 0.074 0.000 2.468 56 Y HA 0.609 5.158 4.550 -0.001 0.000 0.342 56 Y C 0.332 176.264 175.900 0.053 0.000 1.021 56 Y CA -0.998 57.137 58.100 0.059 0.000 1.079 56 Y CB 1.581 40.054 38.460 0.022 0.000 1.226 56 Y HN 0.835 nan 8.280 nan 0.000 0.460 57 D N -0.316 120.204 120.400 0.201 0.000 2.506 57 D HA 0.229 4.869 4.640 -0.001 0.000 0.272 57 D C 1.360 177.706 176.300 0.077 0.000 1.214 57 D CA -0.498 53.572 54.000 0.118 0.000 1.067 57 D CB 0.384 41.245 40.800 0.102 0.000 1.117 57 D HN 0.648 nan 8.370 nan 0.000 0.578 58 G N -1.071 107.751 108.800 0.036 0.000 2.509 58 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.218 58 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.218 58 G C 0.960 175.828 174.900 -0.053 0.000 1.124 58 G CA 0.160 45.260 45.100 0.001 0.000 0.776 58 G HN 0.447 nan 8.290 nan 0.000 0.547 59 N N 0.356 118.994 118.700 -0.103 0.000 2.353 59 N HA 0.094 4.834 4.740 -0.001 0.000 0.185 59 N C 1.668 176.922 175.510 -0.426 0.000 1.098 59 N CA 0.854 53.735 53.050 -0.282 0.000 0.872 59 N CB 0.436 38.710 38.487 -0.356 0.000 0.970 59 N HN 0.371 nan 8.380 nan 0.000 0.467 60 G N 0.594 109.277 108.800 -0.196 0.000 2.132 60 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.234 60 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.234 60 G C -0.378 174.595 174.900 0.122 0.000 0.989 60 G CA -0.065 44.980 45.100 -0.091 0.000 0.676 60 G HN 0.537 nan 8.290 nan 0.000 0.522 61 H N -0.808 118.398 119.070 0.227 0.000 2.472 61 H HA 0.595 5.151 4.556 -0.001 0.000 0.335 61 H C 0.868 176.297 175.328 0.168 0.000 1.136 61 H CA -1.057 55.106 56.048 0.192 0.000 1.264 61 H CB 1.246 31.070 29.762 0.104 0.000 1.486 61 H HN 0.150 nan 8.280 nan 0.000 0.517 62 L N 2.604 123.949 121.223 0.204 0.000 2.453 62 L HA 0.055 4.394 4.340 -0.001 0.000 0.272 62 L C -0.320 176.570 176.870 0.033 0.000 1.182 62 L CA -0.389 54.426 54.840 -0.041 0.000 0.858 62 L CB 0.626 42.659 42.059 -0.042 0.000 1.120 62 L HN 0.381 nan 8.230 nan 0.000 0.474 63 V N 5.319 125.232 119.914 -0.002 0.000 2.304 63 V HA 0.202 4.321 4.120 -0.001 0.000 0.269 63 V C 1.051 177.209 176.094 0.107 0.000 1.036 63 V CA -0.274 62.067 62.300 0.069 0.000 0.840 63 V CB 0.796 32.660 31.823 0.068 0.000 1.036 63 V HN 0.719 nan 8.190 nan 0.000 0.466 64 R N 2.020 122.609 120.500 0.148 0.000 2.297 64 R HA 0.031 4.371 4.340 -0.001 0.000 0.197 64 R C 0.419 176.957 176.300 0.395 0.000 0.943 64 R CA 0.645 56.887 56.100 0.237 0.000 1.038 64 R CB 0.194 30.637 30.300 0.239 0.000 0.957 64 R HN 0.850 nan 8.270 nan 0.000 0.484 65 D N -0.467 120.140 120.400 0.345 0.000 2.501 65 D HA -0.006 4.633 4.640 -0.001 0.000 0.226 65 D C -0.123 176.398 176.300 0.368 0.000 1.198 65 D CA -0.400 53.886 54.000 0.476 0.000 0.830 65 D CB 0.154 41.143 40.800 0.314 0.000 1.014 65 D HN -0.079 nan 8.370 nan 0.000 0.496 66 S N -0.205 115.678 115.700 0.304 0.000 2.617 66 S HA 0.574 5.043 4.470 -0.001 0.000 0.269 66 S C -0.363 174.431 174.600 0.324 0.000 1.292 66 S CA -0.931 57.422 58.200 0.254 0.000 1.010 66 S CB 0.979 64.280 63.200 0.167 0.000 0.944 66 S HN 0.279 nan 8.310 nan 0.000 0.536 67 F N 1.173 121.193 119.950 0.118 0.000 2.547 67 F HA 0.734 5.261 4.527 -0.001 0.000 0.316 67 F C -1.899 173.974 175.800 0.122 0.000 1.121 67 F CA -1.099 56.960 58.000 0.098 0.000 0.911 67 F CB 1.061 40.076 39.000 0.025 0.000 1.179 67 F HN 0.541 nan 8.300 nan 0.000 0.443 68 L N 4.740 125.539 121.223 -0.707 0.000 2.354 68 L HA 0.591 4.931 4.340 -0.001 0.000 0.264 68 L C -1.068 175.325 176.870 -0.795 0.000 1.008 68 L CA -0.513 53.969 54.840 -0.596 0.000 0.819 68 L CB 2.366 44.033 42.059 -0.653 0.000 1.339 68 L HN 0.588 nan 8.230 nan 0.000 0.420 69 E N 1.156 121.114 120.200 -0.403 0.000 2.272 69 E HA 0.689 5.039 4.350 -0.001 0.000 0.269 69 E C -1.399 175.089 176.600 -0.185 0.000 0.877 69 E CA -0.835 55.367 56.400 -0.330 0.000 0.755 69 E CB 3.078 32.763 29.700 -0.025 0.000 1.192 69 E HN 0.380 nan 8.360 nan 0.000 0.422 70 V N -0.722 119.031 119.914 -0.268 0.000 3.001 70 V HA 0.706 4.825 4.120 -0.001 0.000 0.314 70 V C -1.171 175.042 176.094 0.198 0.000 1.099 70 V CA -0.796 61.474 62.300 -0.051 0.000 0.989 70 V CB 2.411 34.144 31.823 -0.151 0.000 1.040 70 V HN 0.847 nan 8.190 nan 0.000 0.434 71 W N 4.717 126.068 121.300 0.084 0.000 3.326 71 W HA 0.637 5.297 4.660 -0.000 0.000 0.333 71 W C -1.632 175.053 176.519 0.276 0.000 1.108 71 W CA -0.384 57.096 57.345 0.226 0.000 1.245 71 W CB 2.088 31.698 29.460 0.250 0.000 1.331 71 W HN 1.057 nan 8.180 nan 0.000 0.464 72 Q N 3.637 123.334 119.800 -0.171 0.000 2.565 72 Q HA 0.814 5.153 4.340 -0.001 0.000 0.294 72 Q C -1.370 174.266 176.000 -0.607 0.000 1.005 72 Q CA -1.027 54.642 55.803 -0.223 0.000 0.771 72 Q CB 2.029 30.693 28.738 -0.123 0.000 1.486 72 Q HN 0.370 nan 8.270 nan 0.000 0.422 73 A N 0.915 123.142 122.820 -0.988 0.000 2.286 73 A HA 0.505 4.825 4.320 -0.001 0.000 0.286 73 A C -0.382 176.862 177.584 -0.566 0.000 1.097 73 A CA -0.036 51.346 52.037 -1.092 0.000 0.821 73 A CB 0.177 18.517 19.000 -1.099 0.000 1.076 73 A HN 0.862 nan 8.150 nan 0.000 0.490 74 D N 0.499 120.581 120.400 -0.529 0.000 2.315 74 D HA 0.365 5.004 4.640 -0.001 0.000 0.275 74 D C 1.258 177.212 176.300 -0.576 0.000 1.218 74 D CA 0.340 53.853 54.000 -0.811 0.000 1.040 74 D CB -0.207 40.166 40.800 -0.712 0.000 1.123 74 D HN 0.438 nan 8.370 nan 0.000 0.541 75 A N -0.861 121.638 122.820 -0.536 0.000 1.969 75 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 75 A C 1.688 179.112 177.584 -0.267 0.000 1.169 75 A CA 1.128 52.951 52.037 -0.357 0.000 0.635 75 A CB -0.755 18.064 19.000 -0.301 0.000 0.810 75 A HN 0.486 nan 8.150 nan 0.000 0.445 76 N N -0.423 118.126 118.700 -0.251 0.000 2.383 76 N HA 0.170 4.909 4.740 -0.001 0.000 0.192 76 N C 0.956 176.351 175.510 -0.192 0.000 1.141 76 N CA 0.908 53.849 53.050 -0.182 0.000 0.851 76 N CB 0.166 38.569 38.487 -0.140 0.000 0.976 76 N HN 0.606 nan 8.380 nan 0.000 0.465 77 G N 0.742 109.382 108.800 -0.266 0.000 2.198 77 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.257 77 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.257 77 G C -0.391 174.328 174.900 -0.303 0.000 1.042 77 G CA -0.053 44.870 45.100 -0.296 0.000 0.791 77 G HN 0.360 nan 8.290 nan 0.000 0.502 78 E N -0.887 119.126 120.200 -0.312 0.000 2.212 78 E HA 0.484 4.834 4.350 -0.001 0.000 0.268 78 E C -0.973 175.454 176.600 -0.289 0.000 0.902 78 E CA -0.965 55.306 56.400 -0.215 0.000 0.779 78 E CB 1.427 31.072 29.700 -0.092 0.000 1.172 78 E HN 0.229 nan 8.360 nan 0.000 0.409 79 Y N 1.575 121.824 120.300 -0.085 0.000 2.383 79 Y HA 0.072 4.622 4.550 -0.000 0.000 0.344 79 Y C 0.355 176.256 175.900 0.000 0.000 0.986 79 Y CA -0.493 57.517 58.100 -0.150 0.000 1.175 79 Y CB 0.888 39.277 38.460 -0.118 0.000 1.152 79 Y HN 0.134 nan 8.280 nan 0.000 0.511 80 Q N 3.848 123.732 119.800 0.140 0.000 2.456 80 Q HA 0.074 4.413 4.340 -0.001 0.000 0.234 80 Q C 0.377 176.561 176.000 0.307 0.000 1.061 80 Q CA -0.243 55.676 55.803 0.192 0.000 0.896 80 Q CB 0.695 29.543 28.738 0.184 0.000 1.233 80 Q HN 0.803 nan 8.270 nan 0.000 0.506 81 D N 0.492 121.113 120.400 0.369 0.000 2.289 81 D HA -0.056 4.583 4.640 -0.001 0.000 0.207 81 D C 0.242 176.711 176.300 0.282 0.000 0.966 81 D CA 0.153 54.421 54.000 0.446 0.000 0.868 81 D CB 0.200 41.238 40.800 0.397 0.000 0.943 81 D HN 0.280 nan 8.370 nan 0.000 0.514 82 A N 0.676 123.615 122.820 0.198 0.000 2.797 82 A HA 0.175 4.495 4.320 -0.001 0.000 0.296 82 A C -0.716 176.954 177.584 0.143 0.000 1.580 82 A CA -0.526 51.599 52.037 0.146 0.000 1.277 82 A CB -1.386 17.672 19.000 0.097 0.000 1.101 82 A HN 0.292 nan 8.150 nan 0.000 0.562 83 Y N 3.353 123.709 120.300 0.092 0.000 2.569 83 Y HA 0.231 4.781 4.550 -0.000 0.000 0.332 83 Y C 0.300 176.241 175.900 0.069 0.000 1.120 83 Y CA 0.997 59.153 58.100 0.094 0.000 1.416 83 Y CB 0.223 38.743 38.460 0.099 0.000 1.210 83 Y HN 0.708 nan 8.280 nan 0.000 0.528 84 N N 5.559 124.000 118.700 -0.431 0.000 2.431 84 N HA 0.116 4.856 4.740 -0.001 0.000 0.275 84 N C -0.263 175.053 175.510 -0.325 0.000 1.091 84 N CA -0.509 52.420 53.050 -0.202 0.000 0.922 84 N CB 1.231 39.674 38.487 -0.074 0.000 1.666 84 N HN 0.809 nan 8.380 nan 0.000 0.484 85 L N 1.840 122.975 121.223 -0.147 0.000 2.362 85 L HA -0.018 4.321 4.340 -0.001 0.000 0.219 85 L C 1.712 178.547 176.870 -0.059 0.000 1.134 85 L CA 0.967 55.757 54.840 -0.083 0.000 0.807 85 L CB 0.028 42.110 42.059 0.038 0.000 0.927 85 L HN 0.622 nan 8.230 nan 0.000 0.447 86 E N -0.097 120.072 120.200 -0.052 0.000 2.072 86 E HA -0.084 4.265 4.350 -0.001 0.000 0.190 86 E C 0.462 177.042 176.600 -0.033 0.000 0.982 86 E CA 0.046 56.431 56.400 -0.025 0.000 0.803 86 E CB 0.120 29.813 29.700 -0.010 0.000 0.755 86 E HN 0.429 nan 8.360 nan 0.000 0.453 87 N N 0.365 119.026 118.700 -0.065 0.000 2.237 87 N HA -0.131 4.609 4.740 -0.001 0.000 0.245 87 N C 0.369 175.867 175.510 -0.020 0.000 1.239 87 N CA 0.622 53.643 53.050 -0.049 0.000 0.842 87 N CB 0.483 38.910 38.487 -0.100 0.000 1.089 87 N HN 0.133 nan 8.380 nan 0.000 0.454 88 A N 0.900 123.741 122.820 0.035 0.000 2.016 88 A HA 0.068 4.388 4.320 -0.001 0.000 0.217 88 A C 0.311 177.976 177.584 0.135 0.000 1.162 88 A CA 0.822 52.905 52.037 0.077 0.000 0.662 88 A CB -0.091 18.962 19.000 0.089 0.000 0.812 88 A HN 0.564 nan 8.150 nan 0.000 0.450 89 F N -0.166 119.753 119.950 -0.051 0.000 2.591 89 F HA 0.549 5.076 4.527 -0.001 0.000 0.309 89 F C -1.653 174.107 175.800 -0.067 0.000 1.098 89 F CA -1.368 56.592 58.000 -0.067 0.000 0.937 89 F CB 1.522 40.470 39.000 -0.087 0.000 1.250 89 F HN -0.038 nan 8.300 nan 0.000 0.447 90 N N 3.041 121.038 118.700 -1.172 0.000 2.249 90 N HA 0.208 4.948 4.740 -0.001 0.000 0.296 90 N C -0.382 174.450 175.510 -1.129 0.000 1.051 90 N CA -0.468 52.131 53.050 -0.751 0.000 0.815 90 N CB 2.210 40.422 38.487 -0.458 0.000 1.487 90 N HN 0.552 nan 8.380 nan 0.000 0.475 91 S N 0.494 115.937 115.700 -0.429 0.000 2.489 91 S HA 0.078 4.547 4.470 -0.001 0.000 0.228 91 S C 0.196 174.899 174.600 0.172 0.000 0.995 91 S CA 0.407 58.481 58.200 -0.211 0.000 0.934 91 S CB -0.101 62.859 63.200 -0.401 0.000 0.771 91 S HN 0.501 nan 8.310 nan 0.000 0.522 92 F N 1.126 121.248 119.950 0.286 0.000 2.469 92 F HA 0.680 5.207 4.527 -0.001 0.000 0.332 92 F C 0.300 176.238 175.800 0.230 0.000 1.103 92 F CA -0.534 57.710 58.000 0.406 0.000 0.979 92 F CB 1.275 40.535 39.000 0.433 0.000 1.137 92 F HN -0.001 nan 8.300 nan 0.000 0.463 93 G N 4.901 113.272 108.800 -0.716 0.000 2.684 93 G HA2 0.668 4.627 3.960 -0.001 0.000 0.290 93 G HA3 0.668 4.627 3.960 -0.001 0.000 0.290 93 G C -1.892 172.520 174.900 -0.813 0.000 1.425 93 G CA -1.097 43.668 45.100 -0.558 0.000 0.822 93 G HN 0.644 nan 8.290 nan 0.000 0.482 94 R N -0.667 119.496 120.500 -0.562 0.000 2.771 94 R HA 0.822 5.162 4.340 -0.001 0.000 0.274 94 R C -1.270 174.509 176.300 -0.868 0.000 0.987 94 R CA -0.772 54.982 56.100 -0.576 0.000 0.908 94 R CB 2.376 32.594 30.300 -0.137 0.000 1.213 94 R HN 0.647 nan 8.270 nan 0.000 0.468 95 T N -0.447 113.605 114.554 -0.836 0.000 2.792 95 T HA 0.767 5.117 4.350 -0.001 0.000 0.303 95 T C -1.863 172.671 174.700 -0.277 0.000 1.310 95 T CA -0.375 61.225 62.100 -0.833 0.000 1.007 95 T CB 1.944 70.495 68.868 -0.528 0.000 1.335 95 T HN 0.746 nan 8.240 nan 0.000 0.504 96 A N 1.219 124.099 122.820 0.100 0.000 2.587 96 A HA 0.816 5.136 4.320 -0.001 0.000 0.293 96 A C -0.151 177.609 177.584 0.293 0.000 1.087 96 A CA -0.469 51.766 52.037 0.331 0.000 0.692 96 A CB 1.346 20.729 19.000 0.637 0.000 1.291 96 A HN 1.166 nan 8.150 nan 0.000 0.407 97 T N -0.338 114.380 114.554 0.274 0.000 2.882 97 T HA 0.561 4.910 4.350 -0.001 0.000 0.287 97 T C 0.515 175.240 174.700 0.041 0.000 0.992 97 T CA 0.261 62.488 62.100 0.212 0.000 1.076 97 T CB 0.693 69.704 68.868 0.238 0.000 0.961 97 T HN 1.533 nan 8.240 nan 0.000 0.490 98 T N 1.125 115.679 114.554 -0.000 0.000 2.928 98 T HA 0.123 4.473 4.350 -0.001 0.000 0.305 98 T C 0.679 175.349 174.700 -0.049 0.000 1.035 98 T CA -0.546 61.484 62.100 -0.116 0.000 1.145 98 T CB -0.135 68.714 68.868 -0.031 0.000 0.963 98 T HN 0.431 nan 8.240 nan 0.000 0.545 99 F N 1.452 121.423 119.950 0.035 0.000 2.365 99 F HA 0.030 4.556 4.527 -0.001 0.000 0.300 99 F C 2.103 177.919 175.800 0.027 0.000 1.090 99 F CA 0.511 58.527 58.000 0.026 0.000 1.408 99 F CB -0.648 38.355 39.000 0.004 0.000 1.060 99 F HN 0.728 nan 8.300 nan 0.000 0.534 100 D N 0.236 120.727 120.400 0.152 0.000 2.454 100 D HA 0.026 4.665 4.640 -0.001 0.000 0.247 100 D C 2.208 178.549 176.300 0.070 0.000 1.143 100 D CA 0.910 54.969 54.000 0.100 0.000 0.972 100 D CB -0.881 39.962 40.800 0.072 0.000 1.070 100 D HN 0.149 nan 8.370 nan 0.000 0.433 101 A N 0.476 123.324 122.820 0.046 0.000 2.015 101 A HA 0.258 4.577 4.320 -0.001 0.000 0.219 101 A C 1.920 179.517 177.584 0.022 0.000 1.163 101 A CA 1.752 53.806 52.037 0.028 0.000 0.646 101 A CB -1.065 17.944 19.000 0.014 0.000 0.806 101 A HN 0.735 nan 8.150 nan 0.000 0.448 102 G N -0.620 108.203 108.800 0.037 0.000 2.272 102 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.280 102 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.280 102 G C -0.182 174.726 174.900 0.013 0.000 1.067 102 G CA 0.634 45.759 45.100 0.041 0.000 0.902 102 G HN 0.803 nan 8.290 nan 0.000 0.500 103 E N -0.302 119.905 120.200 0.011 0.000 2.266 103 E HA 0.659 5.008 4.350 -0.001 0.000 0.268 103 E C 0.482 177.096 176.600 0.023 0.000 0.879 103 E CA -1.425 54.942 56.400 -0.055 0.000 0.762 103 E CB 1.413 31.049 29.700 -0.106 0.000 1.199 103 E HN 0.443 nan 8.360 nan 0.000 0.422 104 W N 2.376 123.669 121.300 -0.013 0.000 2.647 104 W HA 0.714 5.374 4.660 -0.000 0.000 0.353 104 W C -1.019 175.466 176.519 -0.056 0.000 1.080 104 W CA -0.891 56.435 57.345 -0.032 0.000 1.208 104 W CB 0.890 30.325 29.460 -0.042 0.000 1.396 104 W HN 0.569 nan 8.180 nan 0.000 0.573 105 T N -0.106 114.581 114.554 0.221 0.000 2.900 105 T HA 0.687 5.037 4.350 -0.001 0.000 0.303 105 T C -1.916 172.797 174.700 0.023 0.000 1.142 105 T CA -0.738 61.362 62.100 -0.001 0.000 1.007 105 T CB 2.248 71.029 68.868 -0.146 0.000 1.156 105 T HN 0.500 nan 8.240 nan 0.000 0.490 106 L N 1.658 122.820 121.223 -0.102 0.000 2.445 106 L HA 0.540 4.880 4.340 -0.001 0.000 0.262 106 L C -1.345 175.342 176.870 -0.304 0.000 0.974 106 L CA -0.485 54.261 54.840 -0.156 0.000 0.822 106 L CB 2.186 44.298 42.059 0.089 0.000 1.339 106 L HN 0.871 nan 8.230 nan 0.000 0.409 107 H N 2.989 122.091 119.070 0.053 0.000 2.638 107 H HA 0.576 5.131 4.556 -0.001 0.000 0.303 107 H C -0.488 174.879 175.328 0.066 0.000 1.034 107 H CA -0.230 55.861 56.048 0.072 0.000 1.225 107 H CB 1.793 31.598 29.762 0.073 0.000 1.394 107 H HN 0.620 nan 8.280 nan 0.000 0.477 108 T N 1.686 116.333 114.554 0.156 0.000 2.587 108 T HA 0.532 4.882 4.350 -0.001 0.000 0.282 108 T C -1.053 173.646 174.700 -0.001 0.000 1.018 108 T CA -0.334 61.840 62.100 0.122 0.000 1.120 108 T CB 1.148 70.103 68.868 0.145 0.000 1.538 108 T HN 0.384 nan 8.240 nan 0.000 0.480 109 V N 0.279 120.158 119.914 -0.059 0.000 2.841 109 V HA 0.719 4.839 4.120 -0.001 0.000 0.310 109 V C -0.495 175.485 176.094 -0.190 0.000 1.090 109 V CA -1.199 60.983 62.300 -0.197 0.000 0.930 109 V CB 1.524 33.102 31.823 -0.408 0.000 1.014 109 V HN 0.937 nan 8.190 nan 0.000 0.425 110 K N 4.716 124.985 120.400 -0.218 0.000 2.491 110 K HA 0.240 4.559 4.320 -0.001 0.000 0.279 110 K C -2.190 174.206 176.600 -0.340 0.000 1.026 110 K CA -0.868 55.199 56.287 -0.367 0.000 1.070 110 K CB 0.507 32.733 32.500 -0.457 0.000 0.887 110 K HN 0.719 nan 8.250 nan 0.000 0.481 111 P HA 0.073 nan 4.420 nan 0.000 0.275 111 P C -0.233 176.882 177.300 -0.308 0.000 1.228 111 P CA -0.381 62.520 63.100 -0.332 0.000 0.786 111 P CB 1.085 32.592 31.700 -0.321 0.000 0.927 112 G N 1.378 109.986 108.800 -0.320 0.000 2.537 112 G HA2 0.362 4.321 3.960 -0.001 0.000 0.273 112 G HA3 0.362 4.321 3.960 -0.001 0.000 0.273 112 G C -0.406 174.361 174.900 -0.222 0.000 1.189 112 G CA -0.560 44.394 45.100 -0.243 0.000 0.881 112 G HN 0.365 nan 8.290 nan 0.000 0.535 113 V N 0.243 120.073 119.914 -0.140 0.000 2.686 113 V HA 0.386 4.506 4.120 -0.001 0.000 0.295 113 V C 0.689 176.739 176.094 -0.073 0.000 1.055 113 V CA -0.143 62.110 62.300 -0.078 0.000 1.050 113 V CB 0.981 32.784 31.823 -0.033 0.000 0.984 113 V HN 0.750 nan 8.190 nan 0.000 0.482 114 V N 2.557 122.460 119.914 -0.018 0.000 3.001 114 V HA 0.742 4.862 4.120 -0.001 0.000 0.314 114 V C -0.538 175.593 176.094 0.062 0.000 1.099 114 V CA -1.116 61.195 62.300 0.018 0.000 0.989 114 V CB 2.372 34.224 31.823 0.048 0.000 1.040 114 V HN 0.735 nan 8.190 nan 0.000 0.434 115 N N 2.748 121.479 118.700 0.052 0.000 2.489 115 N HA 0.394 5.133 4.740 -0.001 0.000 0.284 115 N C -0.254 175.284 175.510 0.046 0.000 1.158 115 N CA -0.456 52.620 53.050 0.043 0.000 0.965 115 N CB 0.986 39.489 38.487 0.027 0.000 1.195 115 N HN 1.019 nan 8.380 nan 0.000 0.506 116 N N -0.525 118.190 118.700 0.026 0.000 2.374 116 N HA 0.210 4.950 4.740 -0.001 0.000 0.284 116 N C 0.806 176.320 175.510 0.007 0.000 1.280 116 N CA -0.273 52.781 53.050 0.008 0.000 0.963 116 N CB -0.224 38.257 38.487 -0.011 0.000 1.141 116 N HN 0.446 nan 8.380 nan 0.000 0.565 117 A N -0.647 122.171 122.820 -0.004 0.000 1.940 117 A HA -0.004 4.315 4.320 -0.001 0.000 0.219 117 A C 2.056 179.642 177.584 0.003 0.000 1.176 117 A CA 2.271 54.307 52.037 -0.001 0.000 0.631 117 A CB -1.457 17.538 19.000 -0.008 0.000 0.814 117 A HN 0.887 nan 8.150 nan 0.000 0.446 118 A N -2.241 120.579 122.820 0.001 0.000 2.206 118 A HA 0.397 4.717 4.320 -0.001 0.000 0.211 118 A C 1.877 179.464 177.584 0.005 0.000 1.158 118 A CA 1.277 53.316 52.037 0.003 0.000 0.761 118 A CB -0.797 18.203 19.000 0.001 0.000 0.801 118 A HN 1.889 nan 8.150 nan 0.000 0.473 119 G N -1.918 106.887 108.800 0.008 0.000 2.176 119 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.232 119 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.232 119 G C 0.182 175.089 174.900 0.011 0.000 0.986 119 G CA 0.049 45.155 45.100 0.010 0.000 0.643 119 G HN 0.812 nan 8.290 nan 0.000 0.522 120 V N 2.409 122.329 119.914 0.010 0.000 2.530 120 V HA 0.435 4.554 4.120 -0.001 0.000 0.282 120 V C -1.535 174.571 176.094 0.019 0.000 1.048 120 V CA -1.328 60.979 62.300 0.011 0.000 0.997 120 V CB 1.283 33.110 31.823 0.007 0.000 0.987 120 V HN 0.139 nan 8.190 nan 0.000 0.477 121 P HA 0.313 nan 4.420 nan 0.000 0.275 121 P C -0.497 176.835 177.300 0.053 0.000 1.228 121 P CA -0.184 62.938 63.100 0.035 0.000 0.786 121 P CB 0.539 32.255 31.700 0.026 0.000 0.927 122 M N 1.570 121.221 119.600 0.086 0.000 2.472 122 M HA 0.558 5.037 4.480 -0.001 0.000 0.331 122 M C 0.433 176.852 176.300 0.198 0.000 1.170 122 M CA -0.949 54.432 55.300 0.134 0.000 1.009 122 M CB 1.810 34.497 32.600 0.145 0.000 1.672 122 M HN 0.292 nan 8.290 nan 0.000 0.453 123 A N 2.793 125.776 122.820 0.272 0.000 2.425 123 A HA 0.442 4.762 4.320 -0.001 0.000 0.242 123 A C -2.431 175.365 177.584 0.354 0.000 1.077 123 A CA -1.060 51.158 52.037 0.302 0.000 0.781 123 A CB -0.823 18.383 19.000 0.344 0.000 1.020 123 A HN 0.438 nan 8.150 nan 0.000 0.494 124 P HA 0.148 nan 4.420 nan 0.000 0.264 124 P C -0.488 176.867 177.300 0.092 0.000 1.183 124 P CA 0.960 64.109 63.100 0.081 0.000 0.763 124 P CB 0.267 31.991 31.700 0.040 0.000 0.807 125 H N 0.998 119.976 119.070 -0.153 0.000 2.967 125 H HA 0.546 5.101 4.556 -0.001 0.000 0.318 125 H C -1.527 173.657 175.328 -0.240 0.000 1.375 125 H CA -0.963 54.816 56.048 -0.448 0.000 1.132 125 H CB 0.677 29.903 29.762 -0.893 0.000 1.848 125 H HN 0.171 nan 8.280 nan 0.000 0.524 126 I N 2.052 122.502 120.570 -0.200 0.000 2.466 126 I HA 0.177 4.347 4.170 -0.001 0.000 0.289 126 I C -0.551 175.578 176.117 0.019 0.000 1.026 126 I CA -0.841 60.402 61.300 -0.096 0.000 1.078 126 I CB 1.863 39.788 38.000 -0.126 0.000 1.249 126 I HN 0.387 nan 8.210 nan 0.000 0.429 127 N N 7.463 126.261 118.700 0.164 0.000 2.472 127 N HA 0.540 5.279 4.740 -0.001 0.000 0.277 127 N C -0.756 174.876 175.510 0.203 0.000 1.081 127 N CA -0.099 53.088 53.050 0.228 0.000 0.973 127 N CB 2.165 40.852 38.487 0.334 0.000 1.105 127 N HN 0.433 nan 8.380 nan 0.000 0.470 128 I N 0.687 121.383 120.570 0.210 0.000 2.608 128 I HA 0.227 4.396 4.170 -0.001 0.000 0.295 128 I C -0.241 176.022 176.117 0.243 0.000 1.049 128 I CA -0.585 60.809 61.300 0.155 0.000 1.063 128 I CB 2.000 40.058 38.000 0.097 0.000 1.248 128 I HN 0.237 nan 8.210 nan 0.000 0.424 129 S N 5.604 121.400 115.700 0.159 0.000 2.502 129 S HA 0.619 5.088 4.470 -0.001 0.000 0.304 129 S C -0.941 173.597 174.600 -0.103 0.000 1.097 129 S CA -0.463 57.786 58.200 0.082 0.000 1.045 129 S CB 1.847 65.183 63.200 0.225 0.000 1.019 129 S HN 0.404 nan 8.310 nan 0.000 0.481 130 L N 4.084 125.133 121.223 -0.289 0.000 2.333 130 L HA 0.793 5.132 4.340 -0.001 0.000 0.280 130 L C -1.826 174.809 176.870 -0.392 0.000 1.004 130 L CA -0.180 54.532 54.840 -0.214 0.000 0.820 130 L CB 0.387 42.378 42.059 -0.113 0.000 1.247 130 L HN 0.510 nan 8.230 nan 0.000 0.416 131 F N 4.077 124.070 119.950 0.071 0.000 2.579 131 F HA 0.972 5.499 4.527 -0.001 0.000 0.324 131 F C 0.325 176.182 175.800 0.094 0.000 1.058 131 F CA -0.093 57.975 58.000 0.113 0.000 0.944 131 F CB 2.026 41.158 39.000 0.220 0.000 1.245 131 F HN 0.799 nan 8.300 nan 0.000 0.477 132 A N 1.213 124.173 122.820 0.233 0.000 2.519 132 A HA 0.456 4.776 4.320 -0.001 0.000 0.298 132 A C -1.103 176.517 177.584 0.060 0.000 0.963 132 A CA -1.093 51.023 52.037 0.131 0.000 0.624 132 A CB 0.696 19.766 19.000 0.117 0.000 1.356 132 A HN 0.814 nan 8.150 nan 0.000 0.441 133 R N 0.193 120.708 120.500 0.025 0.000 2.583 133 R HA 0.345 4.684 4.340 -0.001 0.000 0.274 133 R C 1.370 177.667 176.300 -0.004 0.000 0.998 133 R CA 2.201 58.291 56.100 -0.016 0.000 1.081 133 R CB -0.005 30.271 30.300 -0.041 0.000 0.940 133 R HN 2.529 nan 8.270 nan 0.000 0.413 134 G N 3.668 112.459 108.800 -0.014 0.000 2.179 134 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.260 134 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.260 134 G C 0.164 175.048 174.900 -0.028 0.000 0.977 134 G CA 0.297 45.388 45.100 -0.016 0.000 0.641 134 G HN 0.573 nan 8.290 nan 0.000 0.533 135 I N 1.586 122.139 120.570 -0.028 0.000 2.371 135 I HA 0.232 4.401 4.170 -0.001 0.000 0.282 135 I C 0.832 176.925 176.117 -0.041 0.000 1.031 135 I CA -0.924 60.338 61.300 -0.062 0.000 1.180 135 I CB 1.179 39.131 38.000 -0.080 0.000 1.336 135 I HN -0.075 nan 8.210 nan 0.000 0.467 136 N N 5.209 123.878 118.700 -0.052 0.000 2.244 136 N HA 0.031 4.771 4.740 -0.001 0.000 0.183 136 N C 0.287 175.782 175.510 -0.025 0.000 1.016 136 N CA 1.255 54.286 53.050 -0.031 0.000 0.866 136 N CB 0.717 39.181 38.487 -0.038 0.000 0.980 136 N HN 0.529 nan 8.380 nan 0.000 0.430 137 I N 1.260 121.780 120.570 -0.084 0.000 2.619 137 I HA 0.084 4.254 4.170 -0.001 0.000 0.292 137 I C -0.376 175.579 176.117 -0.269 0.000 1.100 137 I CA -0.932 60.297 61.300 -0.118 0.000 1.043 137 I CB 1.520 39.421 38.000 -0.165 0.000 1.239 137 I HN 0.115 nan 8.210 nan 0.000 0.420 138 H N 6.710 125.548 119.070 -0.386 0.000 2.871 138 H HA 0.225 4.781 4.556 -0.001 0.000 0.355 138 H C -1.335 173.564 175.328 -0.716 0.000 1.092 138 H CA -0.235 55.376 56.048 -0.728 0.000 1.420 138 H CB 0.533 29.438 29.762 -1.428 0.000 1.400 138 H HN 0.479 nan 8.280 nan 0.000 0.604 139 L N 3.281 124.088 121.223 -0.694 0.000 2.307 139 L HA 0.216 4.556 4.340 -0.001 0.000 0.282 139 L C 0.261 176.907 176.870 -0.373 0.000 1.051 139 L CA -0.655 53.783 54.840 -0.670 0.000 0.804 139 L CB 0.952 42.401 42.059 -1.016 0.000 1.197 139 L HN 0.580 nan 8.230 nan 0.000 0.431 140 H N 1.460 120.537 119.070 0.012 0.000 2.459 140 H HA 0.475 5.030 4.556 -0.001 0.000 0.332 140 H C -0.390 175.235 175.328 0.496 0.000 1.094 140 H CA -0.183 56.024 56.048 0.266 0.000 1.224 140 H CB 2.167 32.103 29.762 0.291 0.000 1.449 140 H HN 0.492 nan 8.280 nan 0.000 0.484 141 T N 2.310 117.232 114.554 0.612 0.000 2.787 141 T HA 0.546 4.896 4.350 -0.001 0.000 0.297 141 T C -0.771 174.205 174.700 0.460 0.000 1.221 141 T CA -0.764 61.650 62.100 0.523 0.000 1.006 141 T CB 1.869 70.957 68.868 0.367 0.000 1.328 141 T HN 0.605 nan 8.240 nan 0.000 0.509 142 R N 0.994 121.738 120.500 0.407 0.000 2.750 142 R HA 0.662 5.002 4.340 -0.001 0.000 0.281 142 R C -1.284 174.925 176.300 -0.151 0.000 0.972 142 R CA -0.864 55.309 56.100 0.120 0.000 0.912 142 R CB 2.121 32.467 30.300 0.077 0.000 1.187 142 R HN 0.504 nan 8.270 nan 0.000 0.464 143 L N 2.784 123.721 121.223 -0.475 0.000 2.313 143 L HA 0.517 4.857 4.340 -0.001 0.000 0.283 143 L C -1.493 174.886 176.870 -0.818 0.000 1.013 143 L CA -0.598 53.713 54.840 -0.882 0.000 0.816 143 L CB 0.755 42.210 42.059 -1.006 0.000 1.236 143 L HN 0.574 nan 8.230 nan 0.000 0.419 144 Y N 3.303 123.240 120.300 -0.606 0.000 2.587 144 Y HA 0.528 5.077 4.550 -0.001 0.000 0.337 144 Y C -0.589 174.861 175.900 -0.750 0.000 1.065 144 Y CA -0.391 57.419 58.100 -0.483 0.000 1.126 144 Y CB 1.778 40.152 38.460 -0.143 0.000 1.279 144 Y HN 0.349 nan 8.280 nan 0.000 0.489 145 F N 0.917 120.852 119.950 -0.025 0.000 2.450 145 F HA 0.210 4.737 4.527 -0.000 0.000 0.332 145 F C 1.039 176.849 175.800 0.016 0.000 1.093 145 F CA -1.052 56.831 58.000 -0.196 0.000 1.003 145 F CB 1.044 39.790 39.000 -0.423 0.000 1.151 145 F HN 0.571 nan 8.300 nan 0.000 0.474 146 D N -0.042 120.511 120.400 0.254 0.000 2.310 146 D HA -0.180 4.460 4.640 -0.001 0.000 0.212 146 D C 0.727 177.151 176.300 0.208 0.000 0.965 146 D CA 0.958 55.087 54.000 0.214 0.000 0.879 146 D CB -0.608 40.312 40.800 0.201 0.000 0.921 146 D HN 0.581 nan 8.370 nan 0.000 0.510 147 D N -0.239 120.324 120.400 0.272 0.000 2.370 147 D HA -0.006 4.634 4.640 -0.001 0.000 0.230 147 D C 0.307 176.693 176.300 0.143 0.000 1.143 147 D CA -0.091 54.026 54.000 0.195 0.000 0.834 147 D CB -0.092 40.836 40.800 0.213 0.000 0.944 147 D HN 0.098 nan 8.370 nan 0.000 0.504 148 E N -0.012 120.278 120.200 0.149 0.000 2.995 148 E HA 0.288 4.638 4.350 -0.001 0.000 0.203 148 E C 1.300 177.954 176.600 0.091 0.000 0.980 148 E CA -0.174 56.296 56.400 0.116 0.000 1.172 148 E CB 0.866 30.659 29.700 0.155 0.000 1.088 148 E HN 0.267 nan 8.360 nan 0.000 0.463 149 A N 1.293 124.158 122.820 0.075 0.000 1.909 149 A HA -0.356 3.964 4.320 -0.001 0.000 0.221 149 A C 2.114 179.715 177.584 0.029 0.000 1.223 149 A CA 2.032 54.097 52.037 0.046 0.000 0.658 149 A CB -0.430 18.595 19.000 0.042 0.000 0.831 149 A HN 0.301 nan 8.150 nan 0.000 0.462 150 Q N -0.916 118.902 119.800 0.030 0.000 2.050 150 Q HA -0.067 4.273 4.340 -0.001 0.000 0.202 150 Q C 2.467 178.479 176.000 0.020 0.000 0.980 150 Q CA 1.467 57.282 55.803 0.020 0.000 0.840 150 Q CB -0.434 28.315 28.738 0.018 0.000 0.898 150 Q HN 0.709 nan 8.270 nan 0.000 0.424 151 A N 1.752 124.594 122.820 0.036 0.000 1.877 151 A HA -0.217 4.102 4.320 -0.001 0.000 0.216 151 A C 1.823 179.427 177.584 0.034 0.000 1.186 151 A CA 1.579 53.643 52.037 0.046 0.000 0.620 151 A CB -0.585 18.458 19.000 0.072 0.000 0.822 151 A HN 0.280 nan 8.150 nan 0.000 0.443 152 N N 0.704 119.418 118.700 0.024 0.000 2.137 152 N HA -0.170 4.570 4.740 -0.001 0.000 0.190 152 N C 1.792 177.250 175.510 -0.086 0.000 1.017 152 N CA 1.643 54.654 53.050 -0.066 0.000 0.859 152 N CB -0.629 37.817 38.487 -0.068 0.000 1.002 152 N HN 0.496 nan 8.380 nan 0.000 0.428 153 A N 0.845 123.641 122.820 -0.039 0.000 1.940 153 A HA -0.115 4.205 4.320 -0.001 0.000 0.219 153 A C 2.046 179.613 177.584 -0.030 0.000 1.176 153 A CA 1.399 53.416 52.037 -0.033 0.000 0.631 153 A CB -0.087 18.905 19.000 -0.013 0.000 0.814 153 A HN 0.060 nan 8.150 nan 0.000 0.446 154 K N -1.076 119.313 120.400 -0.019 0.000 2.323 154 K HA 0.080 4.399 4.320 -0.001 0.000 0.197 154 K C 0.674 177.267 176.600 -0.011 0.000 1.043 154 K CA -0.062 56.220 56.287 -0.010 0.000 0.997 154 K CB -1.418 31.084 32.500 0.003 0.000 0.807 154 K HN 0.429 nan 8.250 nan 0.000 0.497 155 C N 5.060 124.350 119.300 -0.018 0.000 2.419 155 C HA -0.015 4.445 4.460 -0.001 0.000 0.398 155 C C -0.657 174.319 174.990 -0.024 0.000 1.498 155 C CA -1.269 57.743 59.018 -0.009 0.000 1.494 155 C CB 0.158 27.883 27.740 -0.026 0.000 2.485 155 C HN 0.318 nan 8.230 nan 0.000 0.608 156 P HA -0.098 nan 4.420 nan 0.000 0.218 156 P C 1.551 178.834 177.300 -0.027 0.000 1.149 156 P CA 1.459 64.549 63.100 -0.016 0.000 0.817 156 P CB 0.069 31.761 31.700 -0.013 0.000 0.785 157 V N -0.213 119.677 119.914 -0.040 0.000 2.346 157 V HA -0.146 3.974 4.120 -0.001 0.000 0.244 157 V C 2.600 178.688 176.094 -0.011 0.000 1.037 157 V CA 1.166 63.426 62.300 -0.067 0.000 1.029 157 V CB -1.139 30.593 31.823 -0.152 0.000 0.663 157 V HN -0.004 nan 8.190 nan 0.000 0.454 158 L N 0.676 121.871 121.223 -0.046 0.000 2.141 158 L HA -0.064 4.275 4.340 -0.001 0.000 0.209 158 L C 2.042 178.891 176.870 -0.036 0.000 1.094 158 L CA 1.685 56.473 54.840 -0.086 0.000 0.763 158 L CB -0.954 40.902 42.059 -0.338 0.000 0.908 158 L HN 0.334 nan 8.230 nan 0.000 0.437 159 N N -0.864 117.817 118.700 -0.031 0.000 2.512 159 N HA -0.060 4.680 4.740 -0.001 0.000 0.183 159 N C 1.760 177.276 175.510 0.010 0.000 1.073 159 N CA 0.668 53.709 53.050 -0.014 0.000 0.911 159 N CB 0.015 38.492 38.487 -0.017 0.000 0.964 159 N HN 0.390 nan 8.380 nan 0.000 0.447 160 L N 0.566 121.808 121.223 0.032 0.000 2.240 160 L HA 0.095 4.435 4.340 -0.001 0.000 0.211 160 L C 0.523 177.436 176.870 0.071 0.000 1.106 160 L CA 0.309 55.182 54.840 0.055 0.000 0.793 160 L CB -0.061 42.040 42.059 0.070 0.000 0.927 160 L HN 0.003 nan 8.230 nan 0.000 0.446 161 I N 0.624 121.241 120.570 0.077 0.000 2.483 161 I HA -0.100 4.070 4.170 -0.001 0.000 0.291 161 I C 1.535 177.666 176.117 0.024 0.000 1.112 161 I CA 0.236 61.570 61.300 0.058 0.000 1.350 161 I CB 0.594 38.623 38.000 0.049 0.000 1.419 161 I HN 0.190 nan 8.210 nan 0.000 0.523 162 E N 4.342 124.555 120.200 0.022 0.000 2.070 162 E HA -0.204 4.145 4.350 -0.001 0.000 0.197 162 E C 0.393 176.993 176.600 0.001 0.000 1.004 162 E CA 1.167 57.573 56.400 0.011 0.000 0.805 162 E CB 0.300 30.007 29.700 0.011 0.000 0.744 162 E HN 0.539 nan 8.360 nan 0.000 0.451 163 Q N 0.063 119.861 119.800 -0.004 0.000 2.360 163 Q HA 0.120 4.459 4.340 -0.001 0.000 0.254 163 Q C -1.874 174.117 176.000 -0.016 0.000 0.975 163 Q CA -1.968 53.828 55.803 -0.011 0.000 0.912 163 Q CB 1.343 30.073 28.738 -0.014 0.000 1.212 163 Q HN 0.149 nan 8.270 nan 0.000 0.452 164 P HA -0.219 nan 4.420 nan 0.000 0.217 164 P C 0.755 178.042 177.300 -0.022 0.000 1.151 164 P CA 1.381 64.470 63.100 -0.019 0.000 0.849 164 P CB 0.539 32.229 31.700 -0.017 0.000 0.787 165 Q N -0.312 119.476 119.800 -0.021 0.000 2.135 165 Q HA -0.126 4.214 4.340 -0.001 0.000 0.204 165 Q C 2.270 178.252 176.000 -0.030 0.000 0.981 165 Q CA 1.502 57.291 55.803 -0.023 0.000 0.856 165 Q CB -0.753 27.971 28.738 -0.023 0.000 0.902 165 Q HN 0.358 nan 8.270 nan 0.000 0.425 166 R N -0.139 120.340 120.500 -0.035 0.000 2.189 166 R HA 0.056 4.396 4.340 -0.001 0.000 0.218 166 R C 2.087 178.359 176.300 -0.048 0.000 1.074 166 R CA 0.586 56.656 56.100 -0.051 0.000 0.991 166 R CB -0.072 30.193 30.300 -0.059 0.000 0.883 166 R HN 0.212 nan 8.270 nan 0.000 0.457 167 R N 1.099 121.578 120.500 -0.035 0.000 2.092 167 R HA -0.114 4.226 4.340 -0.001 0.000 0.231 167 R C 1.775 178.060 176.300 -0.025 0.000 1.119 167 R CA 1.303 57.381 56.100 -0.037 0.000 0.970 167 R CB -0.067 30.202 30.300 -0.053 0.000 0.864 167 R HN 0.314 nan 8.270 nan 0.000 0.440 168 E N -0.217 119.972 120.200 -0.018 0.000 2.333 168 E HA -0.140 4.210 4.350 -0.001 0.000 0.198 168 E C 1.707 178.324 176.600 0.028 0.000 1.007 168 E CA 1.519 57.922 56.400 0.004 0.000 0.845 168 E CB -0.026 29.675 29.700 0.002 0.000 0.766 168 E HN 0.451 nan 8.360 nan 0.000 0.507 169 T N -1.254 113.305 114.554 0.008 0.000 3.072 169 T HA -0.027 4.323 4.350 -0.001 0.000 0.266 169 T C 1.592 176.363 174.700 0.119 0.000 1.127 169 T CA 0.518 62.620 62.100 0.003 0.000 1.107 169 T CB -0.053 68.767 68.868 -0.080 0.000 0.910 169 T HN 0.110 nan 8.240 nan 0.000 0.513 170 L N -0.234 121.089 121.223 0.167 0.000 2.607 170 L HA 0.461 4.801 4.340 -0.001 0.000 0.228 170 L C 0.099 177.149 176.870 0.301 0.000 1.123 170 L CA -0.189 54.844 54.840 0.323 0.000 0.890 170 L CB 0.013 42.231 42.059 0.265 0.000 1.103 170 L HN 0.243 nan 8.230 nan 0.000 0.468 171 I N 0.699 121.401 120.570 0.219 0.000 2.315 171 I HA 0.280 4.450 4.170 -0.001 0.000 0.291 171 I C 0.631 176.868 176.117 0.199 0.000 1.006 171 I CA -0.107 61.281 61.300 0.147 0.000 1.265 171 I CB 1.477 39.534 38.000 0.095 0.000 1.387 171 I HN -0.078 nan 8.210 nan 0.000 0.475 172 A N 5.172 128.052 122.820 0.100 0.000 2.366 172 A HA 0.646 4.965 4.320 -0.001 0.000 0.272 172 A C 0.348 178.091 177.584 0.266 0.000 1.135 172 A CA -0.578 51.577 52.037 0.197 0.000 0.804 172 A CB 0.160 19.158 19.000 -0.002 0.000 1.064 172 A HN 0.715 nan 8.150 nan 0.000 0.499 173 K N 2.944 123.508 120.400 0.275 0.000 2.284 173 K HA 0.379 4.699 4.320 -0.001 0.000 0.287 173 K C 0.252 177.019 176.600 0.278 0.000 1.081 173 K CA -0.389 56.042 56.287 0.241 0.000 0.910 173 K CB 0.207 32.794 32.500 0.144 0.000 1.088 173 K HN 0.913 nan 8.250 nan 0.000 0.478 174 R N 1.251 121.932 120.500 0.302 0.000 2.643 174 R HA 0.479 4.819 4.340 -0.001 0.000 0.270 174 R C 0.216 176.488 176.300 -0.048 0.000 1.061 174 R CA 0.677 56.786 56.100 0.016 0.000 1.107 174 R CB 0.027 30.301 30.300 -0.045 0.000 0.999 174 R HN 1.055 nan 8.270 nan 0.000 0.460 175 C N 0.158 119.371 119.300 -0.144 0.000 3.254 175 C HA 0.632 5.091 4.460 -0.001 0.000 0.374 175 C C -1.235 173.683 174.990 -0.120 0.000 1.710 175 C CA -0.960 58.006 59.018 -0.086 0.000 1.149 175 C CB 1.197 28.915 27.740 -0.037 0.000 2.019 175 C HN 0.929 nan 8.230 nan 0.000 0.427 176 E N -0.248 119.909 120.200 -0.072 0.000 2.292 176 E HA 0.708 5.058 4.350 -0.001 0.000 0.272 176 E C -1.914 174.665 176.600 -0.035 0.000 0.881 176 E CA -0.475 55.888 56.400 -0.061 0.000 0.754 176 E CB 2.375 32.044 29.700 -0.051 0.000 1.201 176 E HN 0.670 nan 8.360 nan 0.000 0.425 177 V N 4.724 124.623 119.914 -0.025 0.000 2.443 177 V HA 0.225 4.345 4.120 -0.001 0.000 0.293 177 V C -0.643 175.453 176.094 0.003 0.000 1.021 177 V CA -0.547 61.748 62.300 -0.008 0.000 0.848 177 V CB 1.617 33.437 31.823 -0.006 0.000 0.998 177 V HN 0.958 nan 8.190 nan 0.000 0.424 178 D N 4.335 124.737 120.400 0.003 0.000 2.723 178 D HA -0.199 4.441 4.640 -0.001 0.000 0.236 178 D C 1.273 177.574 176.300 0.002 0.000 1.138 178 D CA 1.297 55.301 54.000 0.006 0.000 0.676 178 D CB -0.872 39.938 40.800 0.017 0.000 1.069 178 D HN 1.399 nan 8.370 nan 0.000 0.430 179 G N 0.227 109.024 108.800 -0.006 0.000 2.166 179 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.260 179 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.260 179 G C 0.274 175.166 174.900 -0.013 0.000 0.986 179 G CA 1.099 46.192 45.100 -0.011 0.000 0.683 179 G HN 0.621 nan 8.290 nan 0.000 0.527 180 K N 0.580 120.976 120.400 -0.007 0.000 2.156 180 K HA 0.563 4.882 4.320 -0.001 0.000 0.254 180 K C 0.281 176.865 176.600 -0.026 0.000 0.950 180 K CA -0.345 55.941 56.287 -0.002 0.000 0.849 180 K CB 0.811 33.328 32.500 0.028 0.000 1.100 180 K HN 0.030 nan 8.250 nan 0.000 0.434 181 T N 1.906 116.435 114.554 -0.040 0.000 2.853 181 T HA 0.349 4.698 4.350 -0.001 0.000 0.298 181 T C -0.343 174.298 174.700 -0.099 0.000 0.978 181 T CA -0.343 61.689 62.100 -0.113 0.000 1.152 181 T CB 0.934 69.717 68.868 -0.142 0.000 0.914 181 T HN 0.612 nan 8.240 nan 0.000 0.539 182 A N 3.080 125.794 122.820 -0.176 0.000 2.469 182 A HA 0.800 5.120 4.320 -0.001 0.000 0.299 182 A C -1.745 175.738 177.584 -0.167 0.000 1.098 182 A CA -0.915 51.072 52.037 -0.083 0.000 0.737 182 A CB 1.353 20.327 19.000 -0.043 0.000 1.312 182 A HN 0.778 nan 8.150 nan 0.000 0.414 183 Y N -0.075 120.279 120.300 0.089 0.000 2.386 183 Y HA 0.582 5.132 4.550 -0.000 0.000 0.334 183 Y C 0.187 176.129 175.900 0.071 0.000 1.002 183 Y CA -0.447 57.728 58.100 0.124 0.000 1.068 183 Y CB 2.044 40.641 38.460 0.228 0.000 1.203 183 Y HN 0.820 nan 8.280 nan 0.000 0.443 184 R N 3.062 123.694 120.500 0.220 0.000 2.297 184 R HA 0.542 4.882 4.340 -0.001 0.000 0.308 184 R C -1.896 174.546 176.300 0.237 0.000 1.029 184 R CA -0.379 55.791 56.100 0.117 0.000 0.929 184 R CB 0.552 30.885 30.300 0.056 0.000 1.046 184 R HN 0.626 nan 8.270 nan 0.000 0.461 185 F N 4.511 124.468 119.950 0.012 0.000 2.810 185 F HA 0.334 4.860 4.527 -0.001 0.000 0.373 185 F C -1.339 174.563 175.800 0.171 0.000 1.174 185 F CA -1.081 56.988 58.000 0.115 0.000 1.141 185 F CB 0.959 40.083 39.000 0.206 0.000 1.420 185 F HN 0.544 nan 8.300 nan 0.000 0.518 186 D N 5.876 126.125 120.400 -0.252 0.000 2.256 186 D HA 0.393 5.032 4.640 -0.001 0.000 0.250 186 D C -0.037 176.032 176.300 -0.384 0.000 1.093 186 D CA 0.285 54.192 54.000 -0.154 0.000 0.882 186 D CB 1.968 42.797 40.800 0.049 0.000 1.185 186 D HN 0.400 nan 8.370 nan 0.000 0.437 187 I N 2.691 123.172 120.570 -0.147 0.000 2.339 187 I HA 0.279 4.449 4.170 -0.001 0.000 0.290 187 I C 0.350 176.524 176.117 0.096 0.000 0.994 187 I CA -0.674 60.561 61.300 -0.108 0.000 1.191 187 I CB 1.066 39.094 38.000 0.047 0.000 1.343 187 I HN -0.029 nan 8.210 nan 0.000 0.458 188 R N 6.635 127.171 120.500 0.059 0.000 2.288 188 R HA 0.438 4.777 4.340 -0.001 0.000 0.326 188 R C 0.622 177.021 176.300 0.165 0.000 0.959 188 R CA -0.530 55.647 56.100 0.128 0.000 0.834 188 R CB 1.806 32.125 30.300 0.031 0.000 1.157 188 R HN 0.681 nan 8.270 nan 0.000 0.470 189 I N 0.812 121.514 120.570 0.219 0.000 2.315 189 I HA -0.196 3.973 4.170 -0.001 0.000 0.248 189 I C 1.048 177.291 176.117 0.210 0.000 1.117 189 I CA 1.402 62.861 61.300 0.266 0.000 1.404 189 I CB 0.125 38.202 38.000 0.128 0.000 1.071 189 I HN 0.517 nan 8.210 nan 0.000 0.419 190 Q N -0.451 119.420 119.800 0.118 0.000 2.435 190 Q HA 0.465 4.804 4.340 -0.001 0.000 0.282 190 Q C -0.345 175.672 176.000 0.027 0.000 1.020 190 Q CA 0.040 55.884 55.803 0.068 0.000 0.820 190 Q CB 2.183 30.949 28.738 0.046 0.000 1.436 190 Q HN 0.274 nan 8.270 nan 0.000 0.395 191 G N 2.048 110.853 108.800 0.009 0.000 2.527 191 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.227 191 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.227 191 G C -0.613 174.271 174.900 -0.027 0.000 1.291 191 G CA -0.005 45.086 45.100 -0.015 0.000 0.904 191 G HN 0.874 nan 8.290 nan 0.000 0.577 192 E N 1.367 121.542 120.200 -0.042 0.000 2.558 192 E HA 0.359 4.709 4.350 -0.001 0.000 0.255 192 E C 1.398 177.960 176.600 -0.063 0.000 0.968 192 E CA 1.064 57.432 56.400 -0.053 0.000 0.939 192 E CB -0.496 29.167 29.700 -0.062 0.000 0.921 192 E HN 2.497 nan 8.360 nan 0.000 0.477 193 G N 3.713 112.477 108.800 -0.061 0.000 2.153 193 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.252 193 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.252 193 G C 0.127 174.980 174.900 -0.079 0.000 0.994 193 G CA 0.493 45.551 45.100 -0.070 0.000 0.698 193 G HN 0.770 nan 8.290 nan 0.000 0.521 194 E N 0.872 121.033 120.200 -0.064 0.000 2.708 194 E HA 0.202 4.552 4.350 -0.001 0.000 0.260 194 E C 0.698 177.200 176.600 -0.164 0.000 0.937 194 E CA 0.721 57.082 56.400 -0.064 0.000 0.953 194 E CB 0.232 29.918 29.700 -0.024 0.000 0.915 194 E HN 0.267 nan 8.360 nan 0.000 0.487 195 T N 3.229 117.618 114.554 -0.276 0.000 2.918 195 T HA 0.128 4.477 4.350 -0.001 0.000 0.302 195 T C -0.179 174.038 174.700 -0.805 0.000 1.045 195 T CA -0.755 61.039 62.100 -0.511 0.000 1.114 195 T CB 1.087 69.576 68.868 -0.631 0.000 0.965 195 T HN 0.297 nan 8.240 nan 0.000 0.540 196 V N 3.627 123.164 119.914 -0.629 0.000 2.572 196 V HA 0.269 4.388 4.120 -0.001 0.000 0.291 196 V C -0.441 175.084 176.094 -0.948 0.000 1.039 196 V CA 0.138 62.059 62.300 -0.633 0.000 1.055 196 V CB -0.345 31.193 31.823 -0.475 0.000 0.969 196 V HN 0.618 nan 8.190 nan 0.000 0.482 197 F N 4.418 124.133 119.950 -0.392 0.000 2.532 197 F HA 0.707 5.234 4.527 -0.000 0.000 0.321 197 F C -0.237 175.332 175.800 -0.385 0.000 1.089 197 F CA -0.932 56.878 58.000 -0.317 0.000 0.926 197 F CB 1.505 40.419 39.000 -0.144 0.000 1.168 197 F HN 0.247 nan 8.300 nan 0.000 0.459 198 F N 0.590 120.727 119.950 0.312 0.000 2.497 198 F HA 0.503 5.030 4.527 -0.001 0.000 0.331 198 F C -0.236 175.648 175.800 0.140 0.000 1.060 198 F CA -1.001 57.142 58.000 0.238 0.000 0.989 198 F CB 1.281 40.486 39.000 0.342 0.000 1.245 198 F HN 0.273 nan 8.300 nan 0.000 0.486 199 D N 0.831 121.425 120.400 0.324 0.000 2.787 199 D HA 0.576 5.216 4.640 -0.001 0.000 0.246 199 D C -1.247 175.106 176.300 0.089 0.000 1.150 199 D CA -0.198 53.830 54.000 0.047 0.000 0.864 199 D CB 1.246 42.076 40.800 0.050 0.000 1.481 199 D HN 0.269 nan 8.370 nan 0.000 0.509 200 F N 0.000 119.964 119.950 0.023 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.979 58.000 -0.034 0.000 1.383 200 F CB 0.000 38.942 39.000 -0.097 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574