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 1yko_1_I 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 1.608 122.179 120.570 0.002 0.000 2.436 2 I HA 0.163 4.332 4.170 -0.000 0.000 0.289 2 I C 0.301 176.419 176.117 0.002 0.000 1.083 2 I CA 0.075 61.376 61.300 0.002 0.000 1.372 2 I CB 0.057 38.058 38.000 0.002 0.000 1.408 2 I HN 0.262 nan 8.210 nan 0.000 0.516 3 E N 6.407 126.608 120.200 0.001 0.000 2.158 3 E HA 0.439 4.789 4.350 -0.000 0.000 0.271 3 E C -0.550 176.051 176.600 0.001 0.000 0.911 3 E CA -0.893 55.508 56.400 0.001 0.000 0.767 3 E CB 2.656 32.357 29.700 0.001 0.000 1.120 3 E HN 0.248 nan 8.360 nan 0.000 0.405 4 L N 1.556 122.780 121.223 0.002 0.000 2.544 4 L HA 0.380 4.720 4.340 -0.000 0.000 0.256 4 L C 0.354 177.224 176.870 0.001 0.000 1.097 4 L CA -0.721 54.120 54.840 0.002 0.000 0.812 4 L CB 0.259 42.319 42.059 0.002 0.000 1.440 4 L HN 0.433 nan 8.230 nan 0.000 0.496 5 L N 1.549 122.773 121.223 0.001 0.000 2.453 5 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 5 L C -1.859 175.012 176.870 0.002 0.000 1.182 5 L CA -1.514 53.326 54.840 0.001 0.000 0.858 5 L CB -0.018 42.042 42.059 0.000 0.000 1.120 5 L HN 0.451 nan 8.230 nan 0.000 0.474 6 P HA 0.110 nan 4.420 nan 0.000 0.275 6 P C -0.610 176.692 177.300 0.003 0.000 1.228 6 P CA -0.532 62.569 63.100 0.002 0.000 0.786 6 P CB 0.606 32.306 31.700 0.001 0.000 0.927 7 E N 1.133 121.336 120.200 0.005 0.000 2.373 7 E HA 0.070 4.420 4.350 -0.000 0.000 0.267 7 E C -0.501 176.104 176.600 0.009 0.000 1.032 7 E CA -0.238 56.167 56.400 0.009 0.000 0.889 7 E CB 0.402 30.110 29.700 0.012 0.000 0.984 7 E HN 0.354 nan 8.360 nan 0.000 0.425 8 T N 6.228 120.789 114.554 0.011 0.000 2.867 8 T HA 0.097 4.447 4.350 -0.000 0.000 0.297 8 T C -2.163 172.547 174.700 0.016 0.000 0.989 8 T CA -0.842 61.264 62.100 0.011 0.000 1.159 8 T CB 0.427 69.301 68.868 0.010 0.000 0.928 8 T HN 0.408 nan 8.240 nan 0.000 0.538 9 P HA 0.171 nan 4.420 nan 0.000 0.269 9 P C -0.233 177.080 177.300 0.022 0.000 1.209 9 P CA -0.273 62.833 63.100 0.011 0.000 0.776 9 P CB 0.529 32.232 31.700 0.005 0.000 0.876 10 S N 1.994 117.710 115.700 0.028 0.000 2.617 10 S HA 0.294 4.764 4.470 -0.000 0.000 0.269 10 S C -0.579 174.042 174.600 0.035 0.000 1.292 10 S CA -0.388 57.843 58.200 0.051 0.000 1.010 10 S CB 0.065 63.305 63.200 0.065 0.000 0.944 10 S HN 0.296 nan 8.310 nan 0.000 0.536 11 Q N 1.002 120.831 119.800 0.048 0.000 2.456 11 Q HA 0.281 4.621 4.340 -0.000 0.000 0.284 11 Q C -0.555 175.475 176.000 0.049 0.000 1.061 11 Q CA -0.616 55.206 55.803 0.031 0.000 0.799 11 Q CB 1.530 30.279 28.738 0.019 0.000 1.445 11 Q HN 0.793 nan 8.270 nan 0.000 0.411 12 T N -0.034 114.539 114.554 0.031 0.000 2.937 12 T HA 0.171 4.521 4.350 -0.000 0.000 0.316 12 T C 1.156 175.877 174.700 0.036 0.000 1.079 12 T CA 0.785 62.908 62.100 0.038 0.000 1.131 12 T CB 0.468 69.342 68.868 0.009 0.000 1.000 12 T HN 0.616 nan 8.240 nan 0.000 0.549 13 A N 3.571 126.426 122.820 0.058 0.000 2.067 13 A HA 0.461 4.781 4.320 -0.000 0.000 0.219 13 A C 1.447 178.997 177.584 -0.056 0.000 1.158 13 A CA 1.001 53.036 52.037 -0.005 0.000 0.661 13 A CB -1.371 17.638 19.000 0.015 0.000 0.801 13 A HN 2.002 nan 8.150 nan 0.000 0.452 14 G N -1.471 107.301 108.800 -0.046 0.000 2.781 14 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.683 14 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.683 14 G C -1.235 173.569 174.900 -0.160 0.000 1.390 14 G CA -0.202 44.845 45.100 -0.088 0.000 0.850 14 G HN 0.179 nan 8.290 nan 0.000 0.557 15 P HA -0.048 nan 4.420 nan 0.000 0.221 15 P C 0.578 177.635 177.300 -0.405 0.000 1.150 15 P CA 1.496 64.347 63.100 -0.414 0.000 0.800 15 P CB 0.012 31.293 31.700 -0.698 0.000 0.787 16 Y N -0.808 119.489 120.300 -0.006 0.000 2.746 16 Y HA 0.182 4.732 4.550 -0.001 0.000 0.312 16 Y C 2.066 177.911 175.900 -0.091 0.000 1.117 16 Y CA -0.830 57.264 58.100 -0.010 0.000 1.324 16 Y CB -0.923 37.533 38.460 -0.007 0.000 1.173 16 Y HN -0.226 nan 8.280 nan 0.000 0.529 17 V N -0.162 119.668 119.914 -0.140 0.000 2.490 17 V HA -0.316 3.804 4.120 -0.000 0.000 0.250 17 V C 1.781 177.688 176.094 -0.311 0.000 1.061 17 V CA 2.259 64.382 62.300 -0.295 0.000 1.064 17 V CB -0.213 31.359 31.823 -0.418 0.000 0.670 17 V HN 0.606 nan 8.190 nan 0.000 0.461 18 H N 0.526 119.573 119.070 -0.039 0.000 2.421 18 H HA -0.105 4.451 4.556 -0.000 0.000 0.298 18 H C 2.218 177.519 175.328 -0.045 0.000 1.087 18 H CA 2.056 58.094 56.048 -0.017 0.000 1.330 18 H CB -0.339 29.473 29.762 0.082 0.000 1.388 18 H HN 0.660 nan 8.280 nan 0.000 0.526 19 I N -1.972 118.649 120.570 0.085 0.000 2.454 19 I HA -0.042 4.127 4.170 -0.000 0.000 0.254 19 I C 2.181 178.276 176.117 -0.037 0.000 1.156 19 I CA 1.794 63.106 61.300 0.020 0.000 1.433 19 I CB -0.136 37.871 38.000 0.012 0.000 1.082 19 I HN 0.182 nan 8.210 nan 0.000 0.432 20 G N 0.922 109.674 108.800 -0.079 0.000 2.784 20 G HA2 0.307 4.267 3.960 -0.000 0.000 0.208 20 G HA3 0.307 4.267 3.960 -0.000 0.000 0.208 20 G C 1.373 176.186 174.900 -0.146 0.000 1.120 20 G CA -0.059 44.975 45.100 -0.109 0.000 0.774 20 G HN 0.365 nan 8.290 nan 0.000 0.528 21 L N -0.144 120.945 121.223 -0.223 0.000 2.817 21 L HA 0.505 4.845 4.340 -0.000 0.000 0.248 21 L C 0.881 177.732 176.870 -0.031 0.000 1.133 21 L CA 0.219 54.900 54.840 -0.264 0.000 0.935 21 L CB 1.043 42.633 42.059 -0.781 0.000 1.266 21 L HN 0.182 nan 8.230 nan 0.000 0.535 22 A N -0.263 122.554 122.820 -0.004 0.000 3.422 22 A HA 0.378 4.697 4.320 -0.000 0.000 0.271 22 A C 0.431 177.939 177.584 -0.127 0.000 1.104 22 A CA -0.337 51.699 52.037 -0.002 0.000 0.899 22 A CB 0.029 19.261 19.000 0.386 0.000 1.309 22 A HN 0.055 nan 8.150 nan 0.000 0.580 23 L N 0.346 121.471 121.223 -0.163 0.000 2.043 23 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 23 L C 2.402 179.173 176.870 -0.165 0.000 1.075 23 L CA 2.560 57.320 54.840 -0.133 0.000 0.752 23 L CB -0.380 41.611 42.059 -0.113 0.000 0.891 23 L HN 0.813 nan 8.230 nan 0.000 0.432 24 E N -0.553 119.476 120.200 -0.285 0.000 2.072 24 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 24 E C 2.164 178.654 176.600 -0.182 0.000 0.985 24 E CA 1.022 57.270 56.400 -0.253 0.000 0.801 24 E CB -0.064 29.409 29.700 -0.377 0.000 0.750 24 E HN 0.470 nan 8.360 nan 0.000 0.452 25 A N 0.472 123.159 122.820 -0.222 0.000 2.119 25 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 25 A C 2.049 179.571 177.584 -0.104 0.000 1.153 25 A CA 1.217 53.189 52.037 -0.108 0.000 0.692 25 A CB -0.218 18.759 19.000 -0.039 0.000 0.799 25 A HN 0.333 nan 8.150 nan 0.000 0.458 26 A N -1.700 121.083 122.820 -0.063 0.000 2.275 26 A HA 0.438 4.758 4.320 -0.000 0.000 0.212 26 A C 1.665 179.241 177.584 -0.014 0.000 1.201 26 A CA 0.997 53.034 52.037 0.001 0.000 0.843 26 A CB -0.777 18.255 19.000 0.053 0.000 0.873 26 A HN 1.757 nan 8.150 nan 0.000 0.492 27 G N -0.241 108.538 108.800 -0.035 0.000 2.160 27 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.251 27 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.251 27 G C -0.267 174.612 174.900 -0.035 0.000 1.008 27 G CA 0.281 45.363 45.100 -0.030 0.000 0.724 27 G HN 0.490 nan 8.290 nan 0.000 0.514 28 N N 0.591 119.264 118.700 -0.044 0.000 2.384 28 N HA 0.608 5.348 4.740 -0.000 0.000 0.301 28 N C -2.337 173.142 175.510 -0.052 0.000 1.133 28 N CA -1.552 51.471 53.050 -0.044 0.000 0.853 28 N CB 1.844 40.306 38.487 -0.043 0.000 1.241 28 N HN 0.099 nan 8.380 nan 0.000 0.502 29 P HA 0.063 nan 4.420 nan 0.000 0.271 29 P C -0.121 177.150 177.300 -0.048 0.000 1.216 29 P CA -0.094 62.981 63.100 -0.041 0.000 0.771 29 P CB 0.263 31.944 31.700 -0.031 0.000 0.864 30 T N 1.270 115.793 114.554 -0.052 0.000 2.874 30 T HA 0.428 4.778 4.350 -0.000 0.000 0.281 30 T C 0.566 175.248 174.700 -0.030 0.000 0.994 30 T CA -0.709 61.359 62.100 -0.054 0.000 1.015 30 T CB 1.113 69.940 68.868 -0.068 0.000 1.028 30 T HN 0.295 nan 8.240 nan 0.000 0.523 31 R N 0.177 120.664 120.500 -0.022 0.000 2.541 31 R HA 0.324 4.664 4.340 -0.000 0.000 0.254 31 R C 1.234 177.538 176.300 0.006 0.000 1.130 31 R CA -0.814 55.282 56.100 -0.006 0.000 1.152 31 R CB 0.306 30.605 30.300 -0.002 0.000 1.222 31 R HN 0.684 nan 8.270 nan 0.000 0.579 32 D N 1.020 121.429 120.400 0.015 0.000 2.106 32 D HA -0.156 4.484 4.640 -0.000 0.000 0.191 32 D C -0.050 176.275 176.300 0.042 0.000 0.997 32 D CA 1.724 55.739 54.000 0.025 0.000 0.834 32 D CB 0.266 41.082 40.800 0.026 0.000 0.956 32 D HN 0.369 nan 8.370 nan 0.000 0.448 33 Q N 0.791 120.623 119.800 0.053 0.000 2.348 33 Q HA 0.294 4.634 4.340 -0.000 0.000 0.265 33 Q C -0.589 175.470 176.000 0.098 0.000 0.998 33 Q CA -0.385 55.470 55.803 0.087 0.000 0.831 33 Q CB 2.178 30.977 28.738 0.101 0.000 1.251 33 Q HN 0.038 nan 8.270 nan 0.000 0.456 34 E N 2.382 122.657 120.200 0.126 0.000 2.256 34 E HA 0.448 4.797 4.350 -0.000 0.000 0.267 34 E C -0.653 176.097 176.600 0.250 0.000 0.892 34 E CA -0.854 55.630 56.400 0.138 0.000 0.775 34 E CB 2.288 32.031 29.700 0.071 0.000 1.207 34 E HN 0.521 nan 8.360 nan 0.000 0.420 35 I N 2.104 122.826 120.570 0.255 0.000 2.291 35 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 35 I C 0.216 176.617 176.117 0.472 0.000 1.050 35 I CA -0.283 61.207 61.300 0.316 0.000 1.245 35 I CB 0.700 38.779 38.000 0.133 0.000 1.405 35 I HN 0.271 nan 8.210 nan 0.000 0.478 36 W N 5.361 126.761 121.300 0.167 0.000 4.003 36 W HA 0.159 4.819 4.660 -0.001 0.000 0.413 36 W C 0.589 177.167 176.519 0.098 0.000 1.209 36 W CA -0.554 56.864 57.345 0.123 0.000 0.900 36 W CB 1.186 30.724 29.460 0.131 0.000 2.040 36 W HN 0.530 nan 8.180 nan 0.000 0.640 37 N N 1.168 119.612 118.700 -0.428 0.000 2.521 37 N HA -0.017 4.723 4.740 -0.000 0.000 0.188 37 N C -0.031 175.485 175.510 0.011 0.000 1.146 37 N CA 0.508 53.359 53.050 -0.331 0.000 0.893 37 N CB -0.248 37.922 38.487 -0.529 0.000 0.975 37 N HN 0.131 nan 8.380 nan 0.000 0.451 38 R N 0.576 121.147 120.500 0.118 0.000 2.369 38 R HA 0.254 4.594 4.340 -0.000 0.000 0.310 38 R C 0.209 176.557 176.300 0.080 0.000 1.141 38 R CA -0.422 55.767 56.100 0.148 0.000 1.116 38 R CB 0.536 30.923 30.300 0.145 0.000 1.135 38 R HN 0.073 nan 8.270 nan 0.000 0.529 39 L N 1.511 122.759 121.223 0.042 0.000 2.179 39 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 39 L C 0.936 177.750 176.870 -0.093 0.000 1.096 39 L CA 1.239 56.005 54.840 -0.123 0.000 0.779 39 L CB 0.006 41.958 42.059 -0.178 0.000 0.922 39 L HN 0.449 nan 8.230 nan 0.000 0.443 40 A N -0.649 122.269 122.820 0.163 0.000 2.331 40 A HA 0.528 4.848 4.320 -0.000 0.000 0.320 40 A C -0.234 177.485 177.584 0.226 0.000 1.138 40 A CA -0.628 51.580 52.037 0.286 0.000 0.790 40 A CB 0.669 19.832 19.000 0.271 0.000 1.206 40 A HN 0.019 nan 8.150 nan 0.000 0.470 41 K N 2.610 123.132 120.400 0.205 0.000 2.144 41 K HA 0.301 4.621 4.320 -0.000 0.000 0.270 41 K C -1.812 174.906 176.600 0.197 0.000 1.005 41 K CA -1.793 54.584 56.287 0.150 0.000 0.932 41 K CB 1.169 33.726 32.500 0.094 0.000 1.021 41 K HN 0.309 nan 8.250 nan 0.000 0.462 42 P HA -0.265 nan 4.420 nan 0.000 0.222 42 P C 0.218 177.464 177.300 -0.091 0.000 1.154 42 P CA 1.554 64.624 63.100 -0.051 0.000 0.874 42 P CB 0.111 31.778 31.700 -0.054 0.000 0.787 43 D N -2.061 118.351 120.400 0.020 0.000 2.336 43 D HA 0.151 4.791 4.640 -0.000 0.000 0.228 43 D C 0.313 176.672 176.300 0.097 0.000 1.120 43 D CA -0.177 53.841 54.000 0.030 0.000 0.839 43 D CB -0.200 40.611 40.800 0.018 0.000 0.932 43 D HN 0.053 nan 8.370 nan 0.000 0.509 44 A N 2.235 125.182 122.820 0.211 0.000 2.354 44 A HA 0.466 4.785 4.320 -0.000 0.000 0.269 44 A C -2.180 175.504 177.584 0.166 0.000 1.109 44 A CA -1.207 50.939 52.037 0.182 0.000 0.800 44 A CB 0.313 19.427 19.000 0.190 0.000 1.045 44 A HN 0.060 nan 8.150 nan 0.000 0.489 45 P HA 0.466 nan 4.420 nan 0.000 0.271 45 P C 0.339 177.550 177.300 -0.148 0.000 1.216 45 P CA 1.018 64.093 63.100 -0.042 0.000 0.776 45 P CB 0.968 32.624 31.700 -0.073 0.000 0.881 46 G N 1.587 110.326 108.800 -0.101 0.000 2.408 46 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.682 46 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.682 46 G C -1.265 173.582 174.900 -0.087 0.000 1.303 46 G CA -0.806 44.194 45.100 -0.167 0.000 0.966 46 G HN 0.649 nan 8.290 nan 0.000 0.560 47 E N 0.556 120.681 120.200 -0.124 0.000 2.070 47 E HA 0.211 4.561 4.350 -0.000 0.000 0.282 47 E C 0.003 176.570 176.600 -0.054 0.000 1.104 47 E CA -0.480 55.893 56.400 -0.045 0.000 0.876 47 E CB -0.056 29.600 29.700 -0.073 0.000 1.055 47 E HN 0.468 nan 8.360 nan 0.000 0.401 48 H N 5.764 124.820 119.070 -0.024 0.000 3.026 48 H HA 0.104 4.660 4.556 -0.000 0.000 0.289 48 H C 0.413 175.774 175.328 0.054 0.000 1.022 48 H CA 0.257 56.317 56.048 0.019 0.000 1.477 48 H CB 0.054 29.835 29.762 0.031 0.000 1.510 48 H HN 0.477 nan 8.280 nan 0.000 0.535 49 I N 0.995 121.643 120.570 0.130 0.000 2.910 49 I HA 0.441 4.611 4.170 -0.000 0.000 0.310 49 I C -1.035 175.195 176.117 0.188 0.000 1.043 49 I CA -1.430 59.974 61.300 0.173 0.000 1.053 49 I CB 2.123 40.256 38.000 0.222 0.000 1.242 49 I HN 0.208 nan 8.210 nan 0.000 0.452 50 L N 4.544 125.873 121.223 0.177 0.000 2.349 50 L HA 0.630 4.970 4.340 -0.000 0.000 0.278 50 L C -1.491 175.444 176.870 0.109 0.000 0.996 50 L CA -0.344 54.554 54.840 0.097 0.000 0.825 50 L CB 1.483 43.587 42.059 0.074 0.000 1.243 50 L HN 0.623 nan 8.230 nan 0.000 0.412 51 L N 6.579 127.847 121.223 0.075 0.000 2.317 51 L HA 0.693 5.033 4.340 -0.000 0.000 0.281 51 L C -0.959 175.850 176.870 -0.102 0.000 1.024 51 L CA -0.899 54.013 54.840 0.119 0.000 0.810 51 L CB 1.743 43.979 42.059 0.296 0.000 1.240 51 L HN 0.554 nan 8.230 nan 0.000 0.427 52 L N 0.931 121.948 121.223 -0.345 0.000 2.466 52 L HA 1.056 5.396 4.340 -0.000 0.000 0.258 52 L C -0.585 175.685 176.870 -1.001 0.000 0.973 52 L CA -0.525 53.874 54.840 -0.734 0.000 0.826 52 L CB 1.038 42.875 42.059 -0.370 0.000 1.372 52 L HN 0.633 nan 8.230 nan 0.000 0.409 53 G N 1.049 108.937 108.800 -1.521 0.000 2.506 53 G HA2 0.558 4.518 3.960 -0.000 0.000 0.292 53 G HA3 0.558 4.518 3.960 -0.000 0.000 0.292 53 G C -2.003 172.445 174.900 -0.753 0.000 1.425 53 G CA -0.563 43.962 45.100 -0.959 0.000 0.788 53 G HN 0.741 nan 8.290 nan 0.000 0.490 54 Q N -1.247 118.391 119.800 -0.270 0.000 2.416 54 Q HA 0.704 5.044 4.340 -0.000 0.000 0.279 54 Q C -1.140 174.786 176.000 -0.124 0.000 1.101 54 Q CA -1.025 54.645 55.803 -0.221 0.000 0.830 54 Q CB 3.216 31.735 28.738 -0.366 0.000 1.402 54 Q HN 0.351 nan 8.270 nan 0.000 0.445 55 V N 1.845 121.629 119.914 -0.217 0.000 2.444 55 V HA 0.399 4.519 4.120 -0.000 0.000 0.294 55 V C -1.397 174.527 176.094 -0.283 0.000 1.022 55 V CA -0.730 61.508 62.300 -0.104 0.000 0.850 55 V CB 0.613 32.461 31.823 0.040 0.000 0.992 55 V HN 0.605 nan 8.190 nan 0.000 0.426 56 Y N 2.568 122.882 120.300 0.025 0.000 2.409 56 Y HA 0.549 5.099 4.550 -0.000 0.000 0.339 56 Y C 0.541 176.451 175.900 0.017 0.000 1.033 56 Y CA -0.983 57.123 58.100 0.011 0.000 1.094 56 Y CB 1.416 39.865 38.460 -0.018 0.000 1.210 56 Y HN 0.826 nan 8.280 nan 0.000 0.456 57 D N 0.019 120.522 120.400 0.172 0.000 2.453 57 D HA 0.215 4.855 4.640 -0.000 0.000 0.282 57 D C 1.443 177.789 176.300 0.076 0.000 1.222 57 D CA -0.349 53.714 54.000 0.105 0.000 1.079 57 D CB -0.043 40.810 40.800 0.089 0.000 1.128 57 D HN 0.617 nan 8.370 nan 0.000 0.568 58 G N -1.588 107.240 108.800 0.046 0.000 2.650 58 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.214 58 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.214 58 G C 0.801 175.686 174.900 -0.024 0.000 1.136 58 G CA 0.023 45.132 45.100 0.015 0.000 0.789 58 G HN 0.398 nan 8.290 nan 0.000 0.536 59 N N 0.156 118.826 118.700 -0.050 0.000 2.205 59 N HA 0.131 4.871 4.740 -0.000 0.000 0.201 59 N C 1.568 176.842 175.510 -0.393 0.000 1.128 59 N CA 0.713 53.657 53.050 -0.177 0.000 0.867 59 N CB 0.806 39.234 38.487 -0.098 0.000 0.996 59 N HN 0.327 nan 8.380 nan 0.000 0.503 60 G N 0.693 109.370 108.800 -0.205 0.000 2.143 60 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.249 60 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.249 60 G C -0.302 174.596 174.900 -0.003 0.000 0.981 60 G CA 0.052 45.062 45.100 -0.150 0.000 0.665 60 G HN 0.534 nan 8.290 nan 0.000 0.528 61 H N -0.755 118.414 119.070 0.164 0.000 2.481 61 H HA 0.597 5.153 4.556 -0.000 0.000 0.339 61 H C 0.892 176.277 175.328 0.094 0.000 1.131 61 H CA -0.955 55.170 56.048 0.128 0.000 1.301 61 H CB 1.121 30.920 29.762 0.061 0.000 1.476 61 H HN 0.169 nan 8.280 nan 0.000 0.529 62 L N 2.612 123.909 121.223 0.124 0.000 2.455 62 L HA 0.036 4.376 4.340 -0.000 0.000 0.272 62 L C -0.272 176.535 176.870 -0.105 0.000 1.174 62 L CA -0.392 54.379 54.840 -0.115 0.000 0.869 62 L CB 0.543 42.500 42.059 -0.170 0.000 1.130 62 L HN 0.400 nan 8.230 nan 0.000 0.474 63 V N 5.462 125.301 119.914 -0.125 0.000 2.322 63 V HA 0.153 4.273 4.120 -0.000 0.000 0.258 63 V C 1.137 177.155 176.094 -0.126 0.000 1.074 63 V CA -0.176 62.074 62.300 -0.084 0.000 0.909 63 V CB 0.375 32.183 31.823 -0.025 0.000 1.090 63 V HN 0.697 nan 8.190 nan 0.000 0.486 64 R N 2.217 122.563 120.500 -0.257 0.000 2.325 64 R HA 0.059 4.398 4.340 -0.000 0.000 0.214 64 R C 0.208 176.395 176.300 -0.188 0.000 0.961 64 R CA 0.438 56.306 56.100 -0.387 0.000 1.086 64 R CB 0.097 29.821 30.300 -0.960 0.000 1.037 64 R HN 0.860 nan 8.270 nan 0.000 0.493 65 D N -1.273 119.137 120.400 0.016 0.000 2.620 65 D HA -0.027 4.613 4.640 -0.000 0.000 0.260 65 D C 0.019 176.455 176.300 0.226 0.000 1.367 65 D CA -0.408 53.742 54.000 0.252 0.000 0.805 65 D CB 0.019 40.967 40.800 0.247 0.000 1.096 65 D HN -0.052 nan 8.370 nan 0.000 0.488 66 S N -0.113 115.703 115.700 0.194 0.000 2.585 66 S HA 0.520 4.990 4.470 -0.000 0.000 0.273 66 S C -0.340 174.442 174.600 0.305 0.000 1.339 66 S CA -0.761 57.552 58.200 0.189 0.000 1.028 66 S CB 0.810 64.079 63.200 0.115 0.000 0.906 66 S HN 0.233 nan 8.310 nan 0.000 0.528 67 F N 1.899 121.915 119.950 0.111 0.000 2.539 67 F HA 0.710 5.236 4.527 -0.000 0.000 0.318 67 F C -1.857 174.027 175.800 0.141 0.000 1.135 67 F CA -1.238 56.834 58.000 0.119 0.000 0.915 67 F CB 1.138 40.159 39.000 0.036 0.000 1.176 67 F HN 0.544 nan 8.300 nan 0.000 0.440 68 L N 4.970 125.742 121.223 -0.752 0.000 2.362 68 L HA 0.566 4.906 4.340 -0.000 0.000 0.271 68 L C -0.803 175.604 176.870 -0.770 0.000 1.002 68 L CA -0.509 53.958 54.840 -0.621 0.000 0.818 68 L CB 2.169 43.827 42.059 -0.668 0.000 1.298 68 L HN 0.560 nan 8.230 nan 0.000 0.420 69 E N 1.280 121.255 120.200 -0.374 0.000 2.222 69 E HA 0.685 5.034 4.350 -0.000 0.000 0.267 69 E C -1.310 175.190 176.600 -0.166 0.000 0.884 69 E CA -0.784 55.440 56.400 -0.292 0.000 0.764 69 E CB 2.894 32.651 29.700 0.096 0.000 1.169 69 E HN 0.416 nan 8.360 nan 0.000 0.413 70 V N -0.185 119.570 119.914 -0.266 0.000 2.769 70 V HA 0.654 4.774 4.120 -0.000 0.000 0.312 70 V C -1.022 175.218 176.094 0.243 0.000 1.061 70 V CA -0.861 61.415 62.300 -0.039 0.000 0.931 70 V CB 2.084 33.835 31.823 -0.121 0.000 1.010 70 V HN 0.805 nan 8.190 nan 0.000 0.433 71 W N 5.309 126.682 121.300 0.122 0.000 2.884 71 W HA 0.646 5.306 4.660 0.000 0.000 0.336 71 W C -1.374 175.299 176.519 0.256 0.000 1.038 71 W CA -0.457 57.044 57.345 0.259 0.000 1.247 71 W CB 2.061 31.698 29.460 0.295 0.000 1.351 71 W HN 1.021 nan 8.180 nan 0.000 0.446 72 Q N 3.773 123.474 119.800 -0.165 0.000 2.501 72 Q HA 0.809 5.149 4.340 -0.000 0.000 0.288 72 Q C -1.377 174.285 176.000 -0.564 0.000 1.051 72 Q CA -0.967 54.680 55.803 -0.260 0.000 0.788 72 Q CB 2.147 30.823 28.738 -0.103 0.000 1.469 72 Q HN 0.344 nan 8.270 nan 0.000 0.416 73 A N 1.049 123.366 122.820 -0.838 0.000 2.257 73 A HA 0.534 4.854 4.320 -0.000 0.000 0.289 73 A C -0.466 176.833 177.584 -0.476 0.000 1.095 73 A CA -0.092 51.374 52.037 -0.952 0.000 0.836 73 A CB 0.196 18.529 19.000 -1.111 0.000 1.111 73 A HN 0.887 nan 8.150 nan 0.000 0.497 74 D N -0.279 119.852 120.400 -0.448 0.000 2.440 74 D HA 0.423 5.063 4.640 -0.000 0.000 0.269 74 D C 1.168 177.146 176.300 -0.537 0.000 1.249 74 D CA 0.172 53.760 54.000 -0.687 0.000 1.055 74 D CB 0.074 40.525 40.800 -0.583 0.000 1.104 74 D HN 0.456 nan 8.370 nan 0.000 0.561 75 A N -0.398 122.107 122.820 -0.525 0.000 1.978 75 A HA -0.216 4.103 4.320 -0.000 0.000 0.220 75 A C 1.653 179.080 177.584 -0.261 0.000 1.170 75 A CA 1.349 53.169 52.037 -0.362 0.000 0.636 75 A CB -0.780 18.032 19.000 -0.313 0.000 0.810 75 A HN 0.562 nan 8.150 nan 0.000 0.448 76 N N -0.759 117.798 118.700 -0.238 0.000 2.398 76 N HA 0.134 4.874 4.740 -0.000 0.000 0.188 76 N C 0.969 176.376 175.510 -0.171 0.000 1.122 76 N CA 0.977 53.925 53.050 -0.170 0.000 0.866 76 N CB 0.208 38.617 38.487 -0.131 0.000 0.970 76 N HN 0.667 nan 8.380 nan 0.000 0.462 77 G N 1.189 109.846 108.800 -0.238 0.000 2.248 77 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.252 77 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.252 77 G C -0.512 174.241 174.900 -0.245 0.000 1.085 77 G CA -0.251 44.696 45.100 -0.254 0.000 0.845 77 G HN 0.360 nan 8.290 nan 0.000 0.494 78 E N -0.937 119.100 120.200 -0.272 0.000 2.266 78 E HA 0.469 4.819 4.350 -0.000 0.000 0.268 78 E C -1.009 175.440 176.600 -0.251 0.000 0.879 78 E CA -0.976 55.320 56.400 -0.173 0.000 0.762 78 E CB 1.599 31.257 29.700 -0.069 0.000 1.199 78 E HN 0.256 nan 8.360 nan 0.000 0.422 79 Y N 1.754 122.010 120.300 -0.073 0.000 2.425 79 Y HA 0.058 4.608 4.550 -0.000 0.000 0.347 79 Y C 0.413 176.310 175.900 -0.004 0.000 0.976 79 Y CA -0.524 57.494 58.100 -0.137 0.000 1.190 79 Y CB 0.853 39.257 38.460 -0.093 0.000 1.136 79 Y HN 0.177 nan 8.280 nan 0.000 0.517 80 Q N 4.301 124.172 119.800 0.117 0.000 2.553 80 Q HA 0.008 4.348 4.340 -0.000 0.000 0.221 80 Q C 0.613 176.783 176.000 0.283 0.000 1.219 80 Q CA -0.113 55.791 55.803 0.168 0.000 0.955 80 Q CB 0.390 29.210 28.738 0.137 0.000 1.399 80 Q HN 0.827 nan 8.270 nan 0.000 0.551 81 D N 0.438 121.056 120.400 0.363 0.000 2.183 81 D HA -0.109 4.530 4.640 -0.000 0.000 0.203 81 D C 0.236 176.703 176.300 0.278 0.000 0.969 81 D CA 0.310 54.569 54.000 0.432 0.000 0.842 81 D CB 0.169 41.169 40.800 0.334 0.000 0.957 81 D HN 0.269 nan 8.370 nan 0.000 0.484 82 A N 0.586 123.525 122.820 0.198 0.000 2.544 82 A HA 0.169 4.489 4.320 -0.000 0.000 0.301 82 A C -0.763 176.921 177.584 0.168 0.000 1.368 82 A CA -0.454 51.675 52.037 0.154 0.000 1.045 82 A CB -1.166 17.896 19.000 0.103 0.000 1.129 82 A HN 0.285 nan 8.150 nan 0.000 0.540 83 Y N 3.434 123.787 120.300 0.089 0.000 2.442 83 Y HA 0.318 4.868 4.550 -0.000 0.000 0.330 83 Y C 0.304 176.246 175.900 0.071 0.000 1.129 83 Y CA 0.900 59.056 58.100 0.093 0.000 1.365 83 Y CB 0.414 38.937 38.460 0.105 0.000 1.233 83 Y HN 0.735 nan 8.280 nan 0.000 0.529 84 N N 5.062 123.637 118.700 -0.209 0.000 2.431 84 N HA 0.133 4.873 4.740 -0.000 0.000 0.275 84 N C -0.460 174.902 175.510 -0.246 0.000 1.091 84 N CA -0.513 52.483 53.050 -0.090 0.000 0.922 84 N CB 1.266 39.734 38.487 -0.030 0.000 1.666 84 N HN 0.808 nan 8.380 nan 0.000 0.484 85 L N 1.687 122.855 121.223 -0.092 0.000 2.478 85 L HA 0.098 4.438 4.340 -0.000 0.000 0.223 85 L C 1.312 178.154 176.870 -0.046 0.000 1.140 85 L CA 0.833 55.631 54.840 -0.070 0.000 0.842 85 L CB 0.083 42.170 42.059 0.046 0.000 0.953 85 L HN 0.568 nan 8.230 nan 0.000 0.452 86 E N -0.520 119.660 120.200 -0.034 0.000 2.478 86 E HA 0.009 4.359 4.350 -0.000 0.000 0.194 86 E C 0.160 176.750 176.600 -0.017 0.000 1.045 86 E CA -0.238 56.155 56.400 -0.012 0.000 0.868 86 E CB 0.207 29.909 29.700 0.003 0.000 0.885 86 E HN 0.425 nan 8.360 nan 0.000 0.505 87 N N 0.626 119.296 118.700 -0.049 0.000 2.482 87 N HA 0.037 4.777 4.740 -0.000 0.000 0.260 87 N C 0.639 176.147 175.510 -0.004 0.000 1.236 87 N CA 0.199 53.229 53.050 -0.033 0.000 0.938 87 N CB 1.086 39.528 38.487 -0.074 0.000 1.128 87 N HN 0.014 nan 8.380 nan 0.000 0.448 88 A N 1.052 123.899 122.820 0.044 0.000 1.929 88 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 88 A C 0.339 178.021 177.584 0.164 0.000 1.176 88 A CA 1.098 53.190 52.037 0.090 0.000 0.628 88 A CB -0.121 18.934 19.000 0.092 0.000 0.816 88 A HN 0.564 nan 8.150 nan 0.000 0.444 89 F N -0.126 119.800 119.950 -0.039 0.000 2.569 89 F HA 0.519 5.046 4.527 -0.000 0.000 0.312 89 F C -1.428 174.336 175.800 -0.061 0.000 1.109 89 F CA -1.380 56.588 58.000 -0.054 0.000 0.919 89 F CB 1.533 40.488 39.000 -0.075 0.000 1.211 89 F HN -0.029 nan 8.300 nan 0.000 0.446 90 N N 3.179 121.340 118.700 -0.899 0.000 2.314 90 N HA 0.202 4.942 4.740 -0.000 0.000 0.294 90 N C -0.159 174.806 175.510 -0.908 0.000 1.029 90 N CA -0.338 52.335 53.050 -0.628 0.000 0.845 90 N CB 2.221 40.414 38.487 -0.490 0.000 1.321 90 N HN 0.563 nan 8.380 nan 0.000 0.481 91 S N 0.768 116.241 115.700 -0.379 0.000 2.481 91 S HA 0.051 4.521 4.470 -0.000 0.000 0.231 91 S C 0.263 174.939 174.600 0.127 0.000 0.996 91 S CA 0.481 58.515 58.200 -0.278 0.000 0.942 91 S CB -0.070 62.868 63.200 -0.437 0.000 0.768 91 S HN 0.509 nan 8.310 nan 0.000 0.520 92 F N 0.823 120.943 119.950 0.284 0.000 2.507 92 F HA 0.697 5.223 4.527 -0.000 0.000 0.327 92 F C 0.296 176.262 175.800 0.277 0.000 1.068 92 F CA -0.386 57.871 58.000 0.429 0.000 0.965 92 F CB 1.495 40.792 39.000 0.494 0.000 1.192 92 F HN 0.012 nan 8.300 nan 0.000 0.476 93 G N 4.091 112.488 108.800 -0.673 0.000 2.547 93 G HA2 0.533 4.493 3.960 -0.000 0.000 0.291 93 G HA3 0.533 4.493 3.960 -0.000 0.000 0.291 93 G C -2.142 172.320 174.900 -0.730 0.000 1.471 93 G CA -1.184 43.624 45.100 -0.488 0.000 0.798 93 G HN 0.657 nan 8.290 nan 0.000 0.504 94 R N -0.320 119.907 120.500 -0.455 0.000 2.807 94 R HA 0.867 5.207 4.340 -0.000 0.000 0.276 94 R C -1.079 174.798 176.300 -0.705 0.000 0.979 94 R CA -0.814 55.004 56.100 -0.470 0.000 0.928 94 R CB 2.220 32.504 30.300 -0.027 0.000 1.191 94 R HN 0.634 nan 8.270 nan 0.000 0.471 95 T N -0.624 113.485 114.554 -0.742 0.000 2.792 95 T HA 0.772 5.122 4.350 -0.000 0.000 0.303 95 T C -1.802 172.699 174.700 -0.332 0.000 1.310 95 T CA -0.354 61.270 62.100 -0.793 0.000 1.007 95 T CB 1.971 70.545 68.868 -0.490 0.000 1.335 95 T HN 0.789 nan 8.240 nan 0.000 0.504 96 A N 1.124 123.961 122.820 0.027 0.000 2.610 96 A HA 0.815 5.135 4.320 -0.000 0.000 0.291 96 A C -0.448 177.335 177.584 0.332 0.000 1.086 96 A CA -0.474 51.750 52.037 0.313 0.000 0.677 96 A CB 1.307 20.726 19.000 0.699 0.000 1.278 96 A HN 1.198 nan 8.150 nan 0.000 0.414 97 T N -0.342 114.405 114.554 0.322 0.000 2.794 97 T HA 0.711 5.061 4.350 -0.000 0.000 0.280 97 T C 0.180 174.987 174.700 0.177 0.000 0.987 97 T CA 0.175 62.411 62.100 0.227 0.000 0.993 97 T CB 0.982 69.952 68.868 0.171 0.000 0.939 97 T HN 1.397 nan 8.240 nan 0.000 0.449 98 T N 0.034 114.652 114.554 0.106 0.000 2.870 98 T HA 0.552 4.902 4.350 -0.000 0.000 0.277 98 T C 0.536 175.283 174.700 0.078 0.000 1.000 98 T CA -0.989 61.167 62.100 0.093 0.000 0.982 98 T CB 0.744 69.651 68.868 0.065 0.000 1.249 98 T HN 0.370 nan 8.240 nan 0.000 0.589 99 F N 0.635 120.605 119.950 0.033 0.000 2.325 99 F HA 0.048 4.575 4.527 -0.001 0.000 0.299 99 F C 2.199 178.017 175.800 0.030 0.000 1.090 99 F CA 0.749 58.770 58.000 0.036 0.000 1.392 99 F CB -0.020 39.002 39.000 0.036 0.000 1.053 99 F HN 0.547 nan 8.300 nan 0.000 0.521 100 D N 0.011 120.528 120.400 0.195 0.000 2.162 100 D HA 0.058 4.698 4.640 -0.000 0.000 0.205 100 D C 0.948 177.298 176.300 0.082 0.000 0.964 100 D CA 0.865 54.937 54.000 0.121 0.000 0.847 100 D CB -0.072 40.788 40.800 0.101 0.000 0.988 100 D HN 0.117 nan 8.370 nan 0.000 0.480 101 A N 0.824 123.692 122.820 0.079 0.000 2.664 101 A HA 0.529 4.849 4.320 -0.000 0.000 0.338 101 A C 0.959 178.565 177.584 0.037 0.000 1.280 101 A CA -0.490 51.583 52.037 0.060 0.000 0.809 101 A CB 0.746 19.799 19.000 0.089 0.000 1.114 101 A HN 0.092 nan 8.150 nan 0.000 0.479 102 G N 0.653 109.447 108.800 -0.010 0.000 3.234 102 G HA2 0.277 4.237 3.960 -0.000 0.000 0.221 102 G HA3 0.277 4.237 3.960 -0.000 0.000 0.221 102 G C 0.246 175.108 174.900 -0.063 0.000 1.229 102 G CA 0.279 45.344 45.100 -0.059 0.000 0.909 102 G HN 0.670 nan 8.290 nan 0.000 0.510 103 E N 0.535 120.717 120.200 -0.032 0.000 2.275 103 E HA 0.350 4.700 4.350 -0.000 0.000 0.270 103 E C -0.447 176.143 176.600 -0.016 0.000 0.882 103 E CA -1.275 55.064 56.400 -0.102 0.000 0.758 103 E CB 1.417 31.034 29.700 -0.137 0.000 1.195 103 E HN 0.292 nan 8.360 nan 0.000 0.419 104 W N 3.114 124.400 121.300 -0.023 0.000 2.375 104 W HA 0.588 5.248 4.660 -0.000 0.000 0.336 104 W C -0.780 175.703 176.519 -0.060 0.000 1.160 104 W CA -0.713 56.610 57.345 -0.037 0.000 1.266 104 W CB 0.698 30.125 29.460 -0.056 0.000 1.195 104 W HN 0.487 nan 8.180 nan 0.000 0.599 105 T N 0.590 115.250 114.554 0.176 0.000 2.900 105 T HA 0.696 5.046 4.350 -0.000 0.000 0.295 105 T C -1.544 173.154 174.700 -0.004 0.000 1.044 105 T CA -0.852 61.248 62.100 0.000 0.000 0.995 105 T CB 2.241 71.049 68.868 -0.102 0.000 1.072 105 T HN 0.493 nan 8.240 nan 0.000 0.473 106 L N 2.263 123.434 121.223 -0.085 0.000 2.470 106 L HA 0.477 4.817 4.340 -0.000 0.000 0.268 106 L C -1.266 175.483 176.870 -0.201 0.000 0.964 106 L CA -0.470 54.314 54.840 -0.095 0.000 0.839 106 L CB 1.822 43.939 42.059 0.098 0.000 1.276 106 L HN 0.829 nan 8.230 nan 0.000 0.403 107 H N 3.387 122.501 119.070 0.074 0.000 2.541 107 H HA 0.593 5.149 4.556 -0.000 0.000 0.316 107 H C -0.478 174.914 175.328 0.106 0.000 1.043 107 H CA -0.249 55.860 56.048 0.102 0.000 1.232 107 H CB 1.819 31.643 29.762 0.103 0.000 1.406 107 H HN 0.640 nan 8.280 nan 0.000 0.469 108 T N 1.532 116.207 114.554 0.203 0.000 2.645 108 T HA 0.453 4.802 4.350 -0.000 0.000 0.300 108 T C -0.888 173.838 174.700 0.043 0.000 1.210 108 T CA -0.505 61.705 62.100 0.184 0.000 1.034 108 T CB 1.112 70.093 68.868 0.189 0.000 1.537 108 T HN 0.362 nan 8.240 nan 0.000 0.492 109 V N 0.167 120.047 119.914 -0.057 0.000 2.881 109 V HA 0.720 4.840 4.120 -0.000 0.000 0.316 109 V C -0.078 175.863 176.094 -0.255 0.000 1.070 109 V CA -1.086 61.033 62.300 -0.302 0.000 0.976 109 V CB 1.398 32.879 31.823 -0.570 0.000 1.038 109 V HN 0.954 nan 8.190 nan 0.000 0.446 110 K N 3.695 123.912 120.400 -0.305 0.000 2.383 110 K HA 0.345 4.665 4.320 -0.000 0.000 0.286 110 K C -2.276 174.094 176.600 -0.382 0.000 1.051 110 K CA -1.560 54.480 56.287 -0.411 0.000 0.974 110 K CB 0.696 32.892 32.500 -0.508 0.000 0.968 110 K HN 0.691 nan 8.250 nan 0.000 0.475 111 P HA 0.032 nan 4.420 nan 0.000 0.271 111 P C -0.139 176.984 177.300 -0.295 0.000 1.218 111 P CA -0.276 62.633 63.100 -0.319 0.000 0.780 111 P CB 0.983 32.520 31.700 -0.272 0.000 0.901 112 G N 1.361 109.976 108.800 -0.307 0.000 2.580 112 G HA2 0.374 4.334 3.960 -0.000 0.000 0.278 112 G HA3 0.374 4.334 3.960 -0.000 0.000 0.278 112 G C -0.457 174.325 174.900 -0.197 0.000 1.212 112 G CA -0.632 44.328 45.100 -0.232 0.000 0.939 112 G HN 0.366 nan 8.290 nan 0.000 0.513 113 V N 0.066 119.906 119.914 -0.124 0.000 2.614 113 V HA 0.373 4.493 4.120 -0.000 0.000 0.291 113 V C 0.553 176.610 176.094 -0.061 0.000 1.049 113 V CA -0.240 62.021 62.300 -0.064 0.000 1.038 113 V CB 0.844 32.654 31.823 -0.023 0.000 0.980 113 V HN 0.663 nan 8.190 nan 0.000 0.481 114 V N 2.135 122.042 119.914 -0.012 0.000 2.823 114 V HA 0.704 4.824 4.120 -0.000 0.000 0.312 114 V C -0.466 175.675 176.094 0.078 0.000 1.072 114 V CA -1.167 61.153 62.300 0.034 0.000 0.937 114 V CB 2.094 33.967 31.823 0.084 0.000 1.013 114 V HN 0.707 nan 8.190 nan 0.000 0.430 115 N N 2.856 121.595 118.700 0.066 0.000 2.508 115 N HA 0.420 5.160 4.740 -0.000 0.000 0.285 115 N C -0.114 175.429 175.510 0.056 0.000 1.144 115 N CA -0.467 52.615 53.050 0.054 0.000 0.978 115 N CB 0.861 39.369 38.487 0.034 0.000 1.180 115 N HN 1.026 nan 8.380 nan 0.000 0.484 116 N N -0.284 118.437 118.700 0.035 0.000 2.374 116 N HA 0.241 4.981 4.740 -0.000 0.000 0.284 116 N C 0.661 176.176 175.510 0.008 0.000 1.280 116 N CA -0.333 52.725 53.050 0.014 0.000 0.963 116 N CB -0.204 38.278 38.487 -0.008 0.000 1.141 116 N HN 0.413 nan 8.380 nan 0.000 0.565 117 A N -0.885 121.931 122.820 -0.006 0.000 1.972 117 A HA 0.057 4.377 4.320 -0.000 0.000 0.219 117 A C 2.003 179.587 177.584 0.000 0.000 1.169 117 A CA 1.978 54.013 52.037 -0.004 0.000 0.635 117 A CB -1.328 17.664 19.000 -0.012 0.000 0.810 117 A HN 0.863 nan 8.150 nan 0.000 0.446 118 A N -2.219 120.600 122.820 -0.001 0.000 2.208 118 A HA 0.414 4.734 4.320 -0.000 0.000 0.209 118 A C 1.817 179.403 177.584 0.004 0.000 1.161 118 A CA 1.236 53.274 52.037 0.001 0.000 0.782 118 A CB -0.672 18.327 19.000 -0.001 0.000 0.816 118 A HN 1.825 nan 8.150 nan 0.000 0.477 119 G N -1.805 107.000 108.800 0.008 0.000 2.176 119 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.232 119 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.232 119 G C 0.149 175.056 174.900 0.011 0.000 0.986 119 G CA 0.038 45.144 45.100 0.010 0.000 0.643 119 G HN 0.785 nan 8.290 nan 0.000 0.522 120 V N 3.411 123.331 119.914 0.010 0.000 2.488 120 V HA 0.418 4.538 4.120 -0.000 0.000 0.277 120 V C -1.215 174.891 176.094 0.020 0.000 1.046 120 V CA -1.291 61.016 62.300 0.011 0.000 0.986 120 V CB 1.245 33.071 31.823 0.006 0.000 0.989 120 V HN 0.256 nan 8.190 nan 0.000 0.475 121 P HA 0.181 nan 4.420 nan 0.000 0.271 121 P C -0.582 176.752 177.300 0.056 0.000 1.220 121 P CA -0.046 63.077 63.100 0.038 0.000 0.768 121 P CB 0.758 32.475 31.700 0.028 0.000 0.848 122 M N 2.029 121.684 119.600 0.093 0.000 2.444 122 M HA 0.491 4.971 4.480 -0.000 0.000 0.319 122 M C 0.783 177.206 176.300 0.205 0.000 1.183 122 M CA -0.792 54.593 55.300 0.142 0.000 1.032 122 M CB 1.554 34.262 32.600 0.179 0.000 1.569 122 M HN 0.328 nan 8.290 nan 0.000 0.468 123 A N 2.008 125.000 122.820 0.286 0.000 2.366 123 A HA 0.472 4.791 4.320 -0.000 0.000 0.249 123 A C -2.435 175.393 177.584 0.407 0.000 1.084 123 A CA -1.315 50.918 52.037 0.325 0.000 0.794 123 A CB -0.697 18.505 19.000 0.337 0.000 1.034 123 A HN 0.444 nan 8.150 nan 0.000 0.491 124 P HA 0.118 nan 4.420 nan 0.000 0.261 124 P C -0.689 176.719 177.300 0.179 0.000 1.203 124 P CA 0.939 64.140 63.100 0.169 0.000 0.767 124 P CB 0.095 31.880 31.700 0.141 0.000 0.785 125 H N 2.610 121.607 119.070 -0.122 0.000 2.946 125 H HA 0.606 5.162 4.556 -0.000 0.000 0.365 125 H C -1.195 173.968 175.328 -0.275 0.000 1.197 125 H CA -1.252 54.516 56.048 -0.467 0.000 1.131 125 H CB 1.334 30.575 29.762 -0.868 0.000 1.849 125 H HN 0.149 nan 8.280 nan 0.000 0.555 126 I N 2.370 122.778 120.570 -0.271 0.000 2.410 126 I HA 0.129 4.299 4.170 -0.000 0.000 0.286 126 I C -0.450 175.649 176.117 -0.030 0.000 1.009 126 I CA -0.785 60.432 61.300 -0.138 0.000 1.111 126 I CB 1.536 39.452 38.000 -0.141 0.000 1.262 126 I HN 0.414 nan 8.210 nan 0.000 0.443 127 N N 7.773 126.556 118.700 0.138 0.000 2.470 127 N HA 0.445 5.184 4.740 -0.000 0.000 0.268 127 N C -0.669 174.972 175.510 0.218 0.000 1.136 127 N CA 0.138 53.330 53.050 0.237 0.000 0.961 127 N CB 1.743 40.446 38.487 0.360 0.000 1.067 127 N HN 0.444 nan 8.380 nan 0.000 0.468 128 I N 0.764 121.466 120.570 0.221 0.000 2.569 128 I HA 0.211 4.381 4.170 -0.000 0.000 0.296 128 I C -0.142 176.105 176.117 0.216 0.000 1.028 128 I CA -0.587 60.804 61.300 0.151 0.000 1.082 128 I CB 1.918 39.967 38.000 0.082 0.000 1.264 128 I HN 0.226 nan 8.210 nan 0.000 0.429 129 S N 5.680 121.446 115.700 0.110 0.000 2.552 129 S HA 0.552 5.022 4.470 -0.000 0.000 0.314 129 S C -0.888 173.592 174.600 -0.200 0.000 1.099 129 S CA -0.429 57.761 58.200 -0.015 0.000 1.070 129 S CB 1.586 64.824 63.200 0.063 0.000 0.998 129 S HN 0.367 nan 8.310 nan 0.000 0.474 130 L N 4.688 125.707 121.223 -0.340 0.000 2.287 130 L HA 0.727 5.067 4.340 -0.000 0.000 0.287 130 L C -1.730 174.897 176.870 -0.405 0.000 1.022 130 L CA -0.139 54.541 54.840 -0.267 0.000 0.814 130 L CB 0.093 42.065 42.059 -0.146 0.000 1.217 130 L HN 0.501 nan 8.230 nan 0.000 0.420 131 F N 4.232 124.194 119.950 0.019 0.000 2.561 131 F HA 0.940 5.466 4.527 -0.001 0.000 0.321 131 F C 0.350 176.187 175.800 0.061 0.000 1.065 131 F CA -0.111 57.934 58.000 0.074 0.000 0.934 131 F CB 1.989 41.110 39.000 0.202 0.000 1.215 131 F HN 0.721 nan 8.300 nan 0.000 0.471 132 A N 1.452 124.394 122.820 0.204 0.000 2.452 132 A HA 0.598 4.918 4.320 -0.000 0.000 0.294 132 A C -1.346 176.265 177.584 0.044 0.000 1.010 132 A CA -1.256 50.840 52.037 0.099 0.000 0.613 132 A CB 1.073 20.113 19.000 0.065 0.000 1.363 132 A HN 0.868 nan 8.150 nan 0.000 0.463 133 R N 0.169 120.674 120.500 0.009 0.000 2.438 133 R HA 0.530 4.870 4.340 -0.000 0.000 0.287 133 R C 0.881 177.177 176.300 -0.007 0.000 1.077 133 R CA 0.657 56.748 56.100 -0.014 0.000 1.034 133 R CB 0.582 30.857 30.300 -0.042 0.000 0.993 133 R HN 2.558 nan 8.270 nan 0.000 0.459 134 G N 2.606 111.399 108.800 -0.012 0.000 2.195 134 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.246 134 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.246 134 G C 0.052 174.934 174.900 -0.029 0.000 0.984 134 G CA 0.088 45.179 45.100 -0.015 0.000 0.633 134 G HN 0.588 nan 8.290 nan 0.000 0.525 135 I N 2.089 122.641 120.570 -0.031 0.000 2.388 135 I HA 0.245 4.415 4.170 -0.000 0.000 0.281 135 I C 1.078 177.170 176.117 -0.042 0.000 1.046 135 I CA -0.947 60.314 61.300 -0.065 0.000 1.187 135 I CB 1.005 38.951 38.000 -0.091 0.000 1.351 135 I HN -0.034 nan 8.210 nan 0.000 0.472 136 N N 4.959 123.628 118.700 -0.052 0.000 2.104 136 N HA -0.052 4.687 4.740 -0.000 0.000 0.190 136 N C 0.439 175.931 175.510 -0.029 0.000 1.024 136 N CA 1.459 54.489 53.050 -0.032 0.000 0.853 136 N CB 0.512 38.976 38.487 -0.039 0.000 1.008 136 N HN 0.499 nan 8.380 nan 0.000 0.424 137 I N 1.651 122.166 120.570 -0.092 0.000 2.545 137 I HA 0.081 4.250 4.170 -0.000 0.000 0.292 137 I C -0.188 175.764 176.117 -0.275 0.000 1.040 137 I CA -0.927 60.292 61.300 -0.135 0.000 1.068 137 I CB 1.409 39.295 38.000 -0.189 0.000 1.251 137 I HN 0.157 nan 8.210 nan 0.000 0.424 138 H N 6.768 125.622 119.070 -0.361 0.000 3.038 138 H HA 0.116 4.672 4.556 -0.000 0.000 0.338 138 H C -1.283 173.624 175.328 -0.701 0.000 1.041 138 H CA -0.132 55.505 56.048 -0.685 0.000 1.394 138 H CB 0.289 29.310 29.762 -1.236 0.000 1.357 138 H HN 0.483 nan 8.280 nan 0.000 0.600 139 L N 3.891 124.735 121.223 -0.631 0.000 2.292 139 L HA 0.197 4.537 4.340 -0.000 0.000 0.284 139 L C 0.492 177.142 176.870 -0.367 0.000 1.065 139 L CA -0.525 53.937 54.840 -0.630 0.000 0.806 139 L CB 0.740 42.225 42.059 -0.956 0.000 1.175 139 L HN 0.571 nan 8.230 nan 0.000 0.431 140 H N 1.594 120.651 119.070 -0.022 0.000 2.467 140 H HA 0.470 5.026 4.556 -0.001 0.000 0.326 140 H C -0.340 175.265 175.328 0.461 0.000 1.094 140 H CA -0.121 56.069 56.048 0.236 0.000 1.253 140 H CB 2.173 32.065 29.762 0.216 0.000 1.439 140 H HN 0.513 nan 8.280 nan 0.000 0.479 141 T N 2.354 117.273 114.554 0.608 0.000 2.792 141 T HA 0.498 4.848 4.350 -0.000 0.000 0.303 141 T C -0.875 174.121 174.700 0.494 0.000 1.310 141 T CA -0.763 61.654 62.100 0.528 0.000 1.007 141 T CB 1.841 70.934 68.868 0.376 0.000 1.335 141 T HN 0.604 nan 8.240 nan 0.000 0.504 142 R N 1.176 121.945 120.500 0.449 0.000 2.686 142 R HA 0.653 4.993 4.340 -0.000 0.000 0.286 142 R C -1.214 174.984 176.300 -0.169 0.000 0.969 142 R CA -0.830 55.355 56.100 0.141 0.000 0.898 142 R CB 2.042 32.406 30.300 0.106 0.000 1.183 142 R HN 0.525 nan 8.270 nan 0.000 0.456 143 L N 3.193 124.100 121.223 -0.527 0.000 2.287 143 L HA 0.487 4.827 4.340 -0.000 0.000 0.287 143 L C -1.462 174.837 176.870 -0.951 0.000 1.022 143 L CA -0.474 53.783 54.840 -0.970 0.000 0.814 143 L CB 0.596 42.053 42.059 -1.004 0.000 1.217 143 L HN 0.579 nan 8.230 nan 0.000 0.420 144 Y N 3.405 123.306 120.300 -0.666 0.000 2.587 144 Y HA 0.532 5.082 4.550 -0.000 0.000 0.337 144 Y C -0.626 174.845 175.900 -0.715 0.000 1.065 144 Y CA -0.405 57.361 58.100 -0.557 0.000 1.126 144 Y CB 1.871 40.221 38.460 -0.185 0.000 1.279 144 Y HN 0.360 nan 8.280 nan 0.000 0.489 145 F N 0.831 120.807 119.950 0.042 0.000 2.450 145 F HA 0.217 4.744 4.527 -0.000 0.000 0.332 145 F C 0.954 176.811 175.800 0.095 0.000 1.093 145 F CA -1.053 56.917 58.000 -0.051 0.000 1.003 145 F CB 1.027 39.865 39.000 -0.270 0.000 1.151 145 F HN 0.557 nan 8.300 nan 0.000 0.474 146 D N 0.042 120.647 120.400 0.341 0.000 2.312 146 D HA -0.166 4.474 4.640 -0.000 0.000 0.211 146 D C 0.842 177.268 176.300 0.210 0.000 0.964 146 D CA 0.906 55.052 54.000 0.242 0.000 0.877 146 D CB -0.446 40.482 40.800 0.213 0.000 0.924 146 D HN 0.604 nan 8.370 nan 0.000 0.515 147 D N 0.086 120.644 120.400 0.263 0.000 2.328 147 D HA -0.053 4.586 4.640 -0.000 0.000 0.221 147 D C 0.464 176.842 176.300 0.129 0.000 1.072 147 D CA 0.033 54.138 54.000 0.175 0.000 0.850 147 D CB -0.067 40.843 40.800 0.182 0.000 0.922 147 D HN 0.089 nan 8.370 nan 0.000 0.516 148 E N 0.275 120.567 120.200 0.152 0.000 2.685 148 E HA 0.288 4.637 4.350 -0.000 0.000 0.208 148 E C 1.369 178.026 176.600 0.095 0.000 0.996 148 E CA -0.249 56.223 56.400 0.121 0.000 1.054 148 E CB 0.925 30.729 29.700 0.174 0.000 1.075 148 E HN 0.283 nan 8.360 nan 0.000 0.460 149 A N 0.793 123.660 122.820 0.079 0.000 1.971 149 A HA -0.308 4.012 4.320 -0.000 0.000 0.222 149 A C 2.093 179.693 177.584 0.027 0.000 1.182 149 A CA 1.636 53.702 52.037 0.048 0.000 0.649 149 A CB -0.245 18.781 19.000 0.044 0.000 0.818 149 A HN 0.261 nan 8.150 nan 0.000 0.458 150 Q N -1.308 118.509 119.800 0.029 0.000 2.083 150 Q HA -0.009 4.331 4.340 -0.000 0.000 0.198 150 Q C 2.406 178.416 176.000 0.017 0.000 0.969 150 Q CA 1.264 57.078 55.803 0.019 0.000 0.838 150 Q CB -0.279 28.470 28.738 0.018 0.000 0.900 150 Q HN 0.708 nan 8.270 nan 0.000 0.436 151 A N 0.955 123.794 122.820 0.032 0.000 2.016 151 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 151 A C 1.602 179.201 177.584 0.024 0.000 1.162 151 A CA 0.885 52.945 52.037 0.039 0.000 0.662 151 A CB -0.170 18.870 19.000 0.067 0.000 0.812 151 A HN 0.249 nan 8.150 nan 0.000 0.450 152 N N 0.852 119.556 118.700 0.007 0.000 2.244 152 N HA -0.049 4.691 4.740 -0.000 0.000 0.183 152 N C 1.676 177.123 175.510 -0.106 0.000 1.016 152 N CA 1.416 54.414 53.050 -0.086 0.000 0.866 152 N CB -0.446 37.992 38.487 -0.082 0.000 0.980 152 N HN 0.454 nan 8.380 nan 0.000 0.430 153 A N 0.486 123.275 122.820 -0.052 0.000 2.119 153 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 153 A C 1.928 179.490 177.584 -0.037 0.000 1.152 153 A CA 0.952 52.963 52.037 -0.044 0.000 0.708 153 A CB 0.071 19.058 19.000 -0.023 0.000 0.805 153 A HN 0.001 nan 8.150 nan 0.000 0.460 154 K N -1.007 119.376 120.400 -0.027 0.000 2.352 154 K HA 0.075 4.395 4.320 -0.000 0.000 0.194 154 K C 0.463 177.052 176.600 -0.018 0.000 1.038 154 K CA 0.027 56.304 56.287 -0.016 0.000 1.023 154 K CB -0.754 31.745 32.500 -0.001 0.000 0.840 154 K HN 0.416 nan 8.250 nan 0.000 0.519 155 C N 5.262 124.541 119.300 -0.034 0.000 2.601 155 C HA 0.057 4.517 4.460 -0.000 0.000 0.405 155 C C -0.654 174.310 174.990 -0.043 0.000 1.441 155 C CA -1.463 57.536 59.018 -0.031 0.000 1.555 155 C CB 0.165 27.858 27.740 -0.078 0.000 2.450 155 C HN 0.288 nan 8.230 nan 0.000 0.614 156 P HA -0.091 nan 4.420 nan 0.000 0.222 156 P C 1.408 178.684 177.300 -0.039 0.000 1.147 156 P CA 1.394 64.478 63.100 -0.027 0.000 0.790 156 P CB 0.125 31.814 31.700 -0.019 0.000 0.780 157 V N -0.196 119.684 119.914 -0.058 0.000 2.446 157 V HA -0.117 4.003 4.120 -0.000 0.000 0.244 157 V C 2.550 178.626 176.094 -0.030 0.000 1.039 157 V CA 0.991 63.240 62.300 -0.085 0.000 1.045 157 V CB -1.072 30.645 31.823 -0.177 0.000 0.681 157 V HN 0.013 nan 8.190 nan 0.000 0.459 158 L N 0.761 121.943 121.223 -0.068 0.000 2.201 158 L HA 0.010 4.350 4.340 -0.000 0.000 0.212 158 L C 1.831 178.670 176.870 -0.052 0.000 1.105 158 L CA 1.658 56.436 54.840 -0.104 0.000 0.775 158 L CB -0.810 41.028 42.059 -0.368 0.000 0.913 158 L HN 0.318 nan 8.230 nan 0.000 0.440 159 N N -0.982 117.692 118.700 -0.043 0.000 2.398 159 N HA 0.043 4.783 4.740 -0.000 0.000 0.188 159 N C 1.533 177.044 175.510 0.002 0.000 1.122 159 N CA 0.374 53.409 53.050 -0.023 0.000 0.866 159 N CB 0.193 38.664 38.487 -0.027 0.000 0.970 159 N HN 0.379 nan 8.380 nan 0.000 0.462 160 L N 0.283 121.520 121.223 0.022 0.000 2.509 160 L HA 0.212 4.551 4.340 -0.000 0.000 0.222 160 L C 0.402 177.313 176.870 0.068 0.000 1.123 160 L CA 0.257 55.124 54.840 0.044 0.000 0.856 160 L CB 0.153 42.243 42.059 0.052 0.000 0.985 160 L HN -0.012 nan 8.230 nan 0.000 0.456 161 I N 0.072 120.686 120.570 0.072 0.000 2.322 161 I HA -0.011 4.159 4.170 -0.000 0.000 0.292 161 I C 1.226 177.358 176.117 0.026 0.000 1.060 161 I CA -0.044 61.293 61.300 0.062 0.000 1.309 161 I CB 1.050 39.085 38.000 0.059 0.000 1.415 161 I HN 0.140 nan 8.210 nan 0.000 0.492 162 E N 4.085 124.299 120.200 0.022 0.000 2.049 162 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 162 E C 0.278 176.879 176.600 0.002 0.000 1.007 162 E CA 1.144 57.550 56.400 0.011 0.000 0.809 162 E CB 0.109 29.816 29.700 0.011 0.000 0.749 162 E HN 0.566 nan 8.360 nan 0.000 0.450 163 Q N 0.123 119.921 119.800 -0.002 0.000 2.294 163 Q HA 0.104 4.444 4.340 -0.000 0.000 0.257 163 Q C -1.939 174.053 176.000 -0.013 0.000 0.955 163 Q CA -1.648 54.149 55.803 -0.009 0.000 0.936 163 Q CB 1.064 29.795 28.738 -0.012 0.000 1.188 163 Q HN 0.040 nan 8.270 nan 0.000 0.420 164 P HA -0.156 nan 4.420 nan 0.000 0.219 164 P C 0.764 178.053 177.300 -0.019 0.000 1.146 164 P CA 1.191 64.281 63.100 -0.017 0.000 0.808 164 P CB 0.518 32.209 31.700 -0.015 0.000 0.779 165 Q N -0.971 118.818 119.800 -0.019 0.000 2.224 165 Q HA -0.053 4.286 4.340 -0.000 0.000 0.203 165 Q C 2.059 178.043 176.000 -0.028 0.000 0.970 165 Q CA 1.176 56.966 55.803 -0.021 0.000 0.865 165 Q CB -0.399 28.326 28.738 -0.022 0.000 0.922 165 Q HN 0.263 nan 8.270 nan 0.000 0.445 166 R N -0.197 120.284 120.500 -0.032 0.000 2.200 166 R HA 0.100 4.440 4.340 -0.000 0.000 0.208 166 R C 1.875 178.151 176.300 -0.040 0.000 1.033 166 R CA 0.445 56.517 56.100 -0.046 0.000 1.000 166 R CB 0.077 30.346 30.300 -0.053 0.000 0.906 166 R HN 0.189 nan 8.270 nan 0.000 0.462 167 R N 0.822 121.307 120.500 -0.026 0.000 2.148 167 R HA -0.079 4.260 4.340 -0.000 0.000 0.223 167 R C 1.653 177.950 176.300 -0.006 0.000 1.088 167 R CA 0.975 57.061 56.100 -0.023 0.000 0.985 167 R CB -0.001 30.273 30.300 -0.042 0.000 0.880 167 R HN 0.316 nan 8.270 nan 0.000 0.451 168 E N -0.069 120.130 120.200 -0.002 0.000 2.268 168 E HA -0.136 4.213 4.350 -0.000 0.000 0.195 168 E C 1.815 178.445 176.600 0.050 0.000 0.995 168 E CA 1.594 58.007 56.400 0.020 0.000 0.836 168 E CB 0.025 29.730 29.700 0.008 0.000 0.763 168 E HN 0.427 nan 8.360 nan 0.000 0.491 169 T N -1.045 113.526 114.554 0.027 0.000 2.995 169 T HA -0.041 4.309 4.350 -0.000 0.000 0.269 169 T C 1.721 176.527 174.700 0.175 0.000 1.091 169 T CA 0.565 62.681 62.100 0.027 0.000 1.128 169 T CB -0.087 68.738 68.868 -0.072 0.000 0.891 169 T HN 0.092 nan 8.240 nan 0.000 0.492 170 L N -0.162 121.191 121.223 0.217 0.000 2.567 170 L HA 0.448 4.787 4.340 -0.000 0.000 0.225 170 L C 0.533 177.591 176.870 0.312 0.000 1.119 170 L CA -0.042 55.021 54.840 0.373 0.000 0.871 170 L CB -0.076 42.174 42.059 0.318 0.000 1.036 170 L HN 0.256 nan 8.230 nan 0.000 0.459 171 I N 0.971 121.686 120.570 0.241 0.000 2.325 171 I HA 0.232 4.401 4.170 -0.000 0.000 0.291 171 I C 0.582 176.835 176.117 0.227 0.000 1.019 171 I CA -0.246 61.155 61.300 0.169 0.000 1.302 171 I CB 1.306 39.374 38.000 0.114 0.000 1.401 171 I HN -0.042 nan 8.210 nan 0.000 0.485 172 A N 5.575 128.486 122.820 0.151 0.000 2.328 172 A HA 0.646 4.966 4.320 -0.000 0.000 0.284 172 A C 0.305 178.078 177.584 0.316 0.000 1.160 172 A CA -0.581 51.613 52.037 0.261 0.000 0.818 172 A CB 0.334 19.407 19.000 0.122 0.000 1.087 172 A HN 0.719 nan 8.150 nan 0.000 0.504 173 K N 2.456 123.021 120.400 0.275 0.000 2.276 173 K HA 0.415 4.735 4.320 -0.000 0.000 0.283 173 K C 0.193 176.903 176.600 0.183 0.000 1.044 173 K CA -0.453 55.959 56.287 0.209 0.000 0.944 173 K CB 0.367 32.940 32.500 0.121 0.000 1.012 173 K HN 0.883 nan 8.250 nan 0.000 0.472 174 R N 1.547 122.103 120.500 0.093 0.000 2.347 174 R HA 0.410 4.750 4.340 -0.000 0.000 0.304 174 R C -0.011 176.199 176.300 -0.150 0.000 1.072 174 R CA 0.158 56.136 56.100 -0.202 0.000 0.980 174 R CB -0.274 29.877 30.300 -0.249 0.000 0.986 174 R HN 0.980 nan 8.270 nan 0.000 0.448 175 C N 0.849 120.032 119.300 -0.195 0.000 3.308 175 C HA 0.668 5.128 4.460 -0.000 0.000 0.360 175 C C -0.967 173.945 174.990 -0.129 0.000 1.695 175 C CA -0.976 57.973 59.018 -0.114 0.000 1.366 175 C CB 1.719 29.422 27.740 -0.063 0.000 2.121 175 C HN 0.806 nan 8.230 nan 0.000 0.442 176 E N 0.084 120.237 120.200 -0.078 0.000 2.260 176 E HA 0.581 4.931 4.350 -0.000 0.000 0.266 176 E C -1.639 174.940 176.600 -0.034 0.000 0.887 176 E CA -0.345 56.019 56.400 -0.060 0.000 0.777 176 E CB 2.282 31.952 29.700 -0.050 0.000 1.205 176 E HN 0.543 nan 8.360 nan 0.000 0.414 177 V N 3.985 123.886 119.914 -0.022 0.000 2.350 177 V HA 0.154 4.273 4.120 -0.000 0.000 0.285 177 V C -0.089 176.010 176.094 0.009 0.000 1.014 177 V CA -0.651 61.645 62.300 -0.006 0.000 0.831 177 V CB 1.237 33.059 31.823 -0.001 0.000 1.000 177 V HN 0.847 nan 8.190 nan 0.000 0.433 178 D N 4.337 124.742 120.400 0.007 0.000 2.772 178 D HA -0.202 4.437 4.640 -0.000 0.000 0.233 178 D C 1.296 177.601 176.300 0.009 0.000 1.143 178 D CA 1.336 55.343 54.000 0.011 0.000 0.700 178 D CB -0.898 39.915 40.800 0.022 0.000 1.076 178 D HN 1.374 nan 8.370 nan 0.000 0.430 179 G N -0.259 108.542 108.800 0.001 0.000 2.162 179 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.260 179 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.260 179 G C 0.302 175.203 174.900 0.001 0.000 0.976 179 G CA 1.000 46.099 45.100 -0.002 0.000 0.655 179 G HN 0.548 nan 8.290 nan 0.000 0.533 180 K N 1.076 121.481 120.400 0.009 0.000 2.138 180 K HA 0.638 4.957 4.320 -0.000 0.000 0.263 180 K C 0.438 177.040 176.600 0.003 0.000 0.965 180 K CA -0.220 56.081 56.287 0.024 0.000 0.868 180 K CB 0.809 33.342 32.500 0.054 0.000 1.083 180 K HN 0.006 nan 8.250 nan 0.000 0.443 181 T N 2.711 117.269 114.554 0.007 0.000 2.751 181 T HA 0.436 4.786 4.350 -0.000 0.000 0.290 181 T C -0.412 174.267 174.700 -0.036 0.000 0.919 181 T CA -0.158 61.917 62.100 -0.042 0.000 1.136 181 T CB 0.345 69.209 68.868 -0.008 0.000 0.875 181 T HN 0.586 nan 8.240 nan 0.000 0.532 182 A N 3.747 126.484 122.820 -0.138 0.000 2.380 182 A HA 0.819 5.139 4.320 -0.000 0.000 0.315 182 A C -1.506 175.936 177.584 -0.238 0.000 1.101 182 A CA -0.848 51.142 52.037 -0.079 0.000 0.771 182 A CB 1.251 20.227 19.000 -0.040 0.000 1.287 182 A HN 0.765 nan 8.150 nan 0.000 0.436 183 Y N 0.020 120.365 120.300 0.075 0.000 2.406 183 Y HA 0.574 5.123 4.550 -0.000 0.000 0.340 183 Y C 0.262 176.200 175.900 0.064 0.000 0.975 183 Y CA -0.423 57.744 58.100 0.112 0.000 1.056 183 Y CB 2.082 40.674 38.460 0.221 0.000 1.210 183 Y HN 0.769 nan 8.280 nan 0.000 0.448 184 R N 3.398 124.021 120.500 0.206 0.000 2.294 184 R HA 0.495 4.834 4.340 -0.000 0.000 0.319 184 R C -2.000 174.445 176.300 0.241 0.000 0.984 184 R CA -0.543 55.625 56.100 0.114 0.000 0.861 184 R CB 0.633 30.955 30.300 0.038 0.000 1.104 184 R HN 0.624 nan 8.270 nan 0.000 0.451 185 F N 4.538 124.492 119.950 0.006 0.000 2.513 185 F HA 0.346 4.872 4.527 -0.000 0.000 0.358 185 F C -1.202 174.686 175.800 0.148 0.000 1.118 185 F CA -1.120 56.947 58.000 0.111 0.000 1.037 185 F CB 1.086 40.216 39.000 0.218 0.000 1.276 185 F HN 0.485 nan 8.300 nan 0.000 0.446 186 D N 6.530 126.803 120.400 -0.211 0.000 2.198 186 D HA 0.391 5.031 4.640 -0.000 0.000 0.245 186 D C -0.041 176.043 176.300 -0.359 0.000 1.079 186 D CA 0.158 54.069 54.000 -0.150 0.000 0.854 186 D CB 2.105 42.940 40.800 0.059 0.000 1.148 186 D HN 0.409 nan 8.370 nan 0.000 0.456 187 I N 2.320 122.793 120.570 -0.162 0.000 2.336 187 I HA 0.293 4.462 4.170 -0.000 0.000 0.292 187 I C 0.497 176.657 176.117 0.071 0.000 0.991 187 I CA -0.576 60.643 61.300 -0.134 0.000 1.227 187 I CB 1.136 39.139 38.000 0.005 0.000 1.366 187 I HN -0.038 nan 8.210 nan 0.000 0.466 188 R N 6.089 126.604 120.500 0.026 0.000 2.275 188 R HA 0.435 4.775 4.340 -0.000 0.000 0.326 188 R C 0.779 177.162 176.300 0.138 0.000 0.973 188 R CA -0.410 55.744 56.100 0.090 0.000 0.854 188 R CB 1.310 31.609 30.300 -0.002 0.000 1.156 188 R HN 0.676 nan 8.270 nan 0.000 0.487 189 I N 0.755 121.453 120.570 0.214 0.000 2.226 189 I HA -0.233 3.936 4.170 -0.000 0.000 0.245 189 I C 1.093 177.340 176.117 0.217 0.000 1.100 189 I CA 1.440 62.909 61.300 0.282 0.000 1.374 189 I CB 0.028 38.101 38.000 0.121 0.000 1.057 189 I HN 0.507 nan 8.210 nan 0.000 0.413 190 Q N -0.343 119.526 119.800 0.114 0.000 2.456 190 Q HA 0.486 4.825 4.340 -0.000 0.000 0.284 190 Q C -0.296 175.720 176.000 0.027 0.000 1.061 190 Q CA 0.041 55.885 55.803 0.067 0.000 0.799 190 Q CB 2.403 31.168 28.738 0.046 0.000 1.445 190 Q HN 0.311 nan 8.270 nan 0.000 0.411 191 G N 1.923 110.728 108.800 0.008 0.000 2.484 191 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.225 191 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.225 191 G C -0.877 174.005 174.900 -0.031 0.000 1.250 191 G CA -0.074 45.016 45.100 -0.016 0.000 0.926 191 G HN 0.712 nan 8.290 nan 0.000 0.581 192 E N 1.480 121.651 120.200 -0.048 0.000 2.324 192 E HA 0.425 4.775 4.350 -0.000 0.000 0.271 192 E C 1.173 177.730 176.600 -0.072 0.000 1.028 192 E CA 0.813 57.179 56.400 -0.058 0.000 0.890 192 E CB -0.128 29.534 29.700 -0.065 0.000 1.004 192 E HN 2.361 nan 8.360 nan 0.000 0.431 193 G N 4.076 112.834 108.800 -0.069 0.000 2.198 193 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.257 193 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.257 193 G C 0.051 174.895 174.900 -0.093 0.000 1.042 193 G CA 0.496 45.547 45.100 -0.081 0.000 0.791 193 G HN 0.674 nan 8.290 nan 0.000 0.502 194 E N 0.849 120.999 120.200 -0.083 0.000 2.415 194 E HA 0.299 4.649 4.350 -0.000 0.000 0.263 194 E C 0.750 177.230 176.600 -0.201 0.000 0.995 194 E CA 0.234 56.577 56.400 -0.095 0.000 0.915 194 E CB 0.274 29.946 29.700 -0.046 0.000 0.951 194 E HN 0.250 nan 8.360 nan 0.000 0.449 195 T N 3.234 117.592 114.554 -0.327 0.000 2.916 195 T HA 0.064 4.414 4.350 -0.000 0.000 0.303 195 T C -0.049 174.115 174.700 -0.893 0.000 1.025 195 T CA -0.624 61.135 62.100 -0.567 0.000 1.142 195 T CB 0.896 69.364 68.868 -0.666 0.000 0.947 195 T HN 0.251 nan 8.240 nan 0.000 0.544 196 V N 4.447 123.973 119.914 -0.646 0.000 2.521 196 V HA 0.210 4.330 4.120 -0.000 0.000 0.286 196 V C -0.281 175.265 176.094 -0.912 0.000 1.034 196 V CA 0.172 62.095 62.300 -0.629 0.000 1.045 196 V CB -0.498 31.054 31.823 -0.452 0.000 0.974 196 V HN 0.621 nan 8.190 nan 0.000 0.480 197 F N 4.768 124.489 119.950 -0.382 0.000 2.508 197 F HA 0.685 5.212 4.527 -0.000 0.000 0.325 197 F C -0.092 175.506 175.800 -0.337 0.000 1.090 197 F CA -0.934 56.868 58.000 -0.330 0.000 0.945 197 F CB 1.361 40.275 39.000 -0.144 0.000 1.156 197 F HN 0.259 nan 8.300 nan 0.000 0.463 198 F N 0.695 120.844 119.950 0.332 0.000 2.450 198 F HA 0.503 5.029 4.527 -0.001 0.000 0.328 198 F C -0.119 175.730 175.800 0.081 0.000 1.068 198 F CA -0.909 57.232 58.000 0.235 0.000 1.007 198 F CB 1.025 40.235 39.000 0.351 0.000 1.251 198 F HN 0.272 nan 8.300 nan 0.000 0.492 199 D N 0.526 121.088 120.400 0.270 0.000 2.964 199 D HA 0.544 5.184 4.640 -0.000 0.000 0.234 199 D C -1.287 175.038 176.300 0.042 0.000 1.223 199 D CA -0.241 53.736 54.000 -0.038 0.000 0.889 199 D CB 1.234 42.046 40.800 0.019 0.000 1.609 199 D HN 0.299 nan 8.370 nan 0.000 0.523 200 F N 0.000 119.934 119.950 -0.027 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.963 58.000 -0.061 0.000 1.383 200 F CB 0.000 38.929 39.000 -0.118 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574