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 1ykl_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 1.840 122.411 120.570 0.002 0.000 2.556 2 I HA 0.150 4.320 4.170 -0.000 0.000 0.284 2 I C 0.529 176.647 176.117 0.002 0.000 1.114 2 I CA 0.171 61.472 61.300 0.002 0.000 1.418 2 I CB 0.115 38.116 38.000 0.002 0.000 1.394 2 I HN 0.129 nan 8.210 nan 0.000 0.552 3 E N 6.579 126.779 120.200 0.001 0.000 2.179 3 E HA 0.406 4.755 4.350 -0.000 0.000 0.275 3 E C -0.699 175.902 176.600 0.001 0.000 0.945 3 E CA -0.872 55.529 56.400 0.001 0.000 0.792 3 E CB 2.102 31.803 29.700 0.001 0.000 1.125 3 E HN 0.189 nan 8.360 nan 0.000 0.397 4 L N 1.288 122.512 121.223 0.002 0.000 2.544 4 L HA 0.381 4.721 4.340 -0.000 0.000 0.256 4 L C 0.462 177.332 176.870 0.001 0.000 1.097 4 L CA -0.769 54.072 54.840 0.002 0.000 0.812 4 L CB 0.112 42.172 42.059 0.002 0.000 1.440 4 L HN 0.446 nan 8.230 nan 0.000 0.496 5 L N 2.310 123.533 121.223 0.001 0.000 2.461 5 L HA 0.227 4.567 4.340 -0.000 0.000 0.272 5 L C -1.787 175.083 176.870 0.001 0.000 1.197 5 L CA -1.475 53.366 54.840 0.001 0.000 0.836 5 L CB -0.152 41.907 42.059 0.000 0.000 1.105 5 L HN 0.497 nan 8.230 nan 0.000 0.477 6 P HA 0.116 nan 4.420 nan 0.000 0.277 6 P C -0.832 176.469 177.300 0.003 0.000 1.240 6 P CA -0.595 62.506 63.100 0.002 0.000 0.798 6 P CB 1.016 32.717 31.700 0.001 0.000 0.979 7 E N 0.624 120.827 120.200 0.005 0.000 2.383 7 E HA 0.092 4.441 4.350 -0.000 0.000 0.264 7 E C -0.439 176.166 176.600 0.009 0.000 1.050 7 E CA -0.276 56.129 56.400 0.008 0.000 0.896 7 E CB 0.457 30.164 29.700 0.011 0.000 0.982 7 E HN 0.321 nan 8.360 nan 0.000 0.424 8 T N 5.617 120.178 114.554 0.011 0.000 2.928 8 T HA 0.137 4.487 4.350 -0.000 0.000 0.305 8 T C -2.146 172.563 174.700 0.016 0.000 1.035 8 T CA -0.929 61.177 62.100 0.011 0.000 1.145 8 T CB 0.558 69.433 68.868 0.011 0.000 0.963 8 T HN 0.421 nan 8.240 nan 0.000 0.545 9 P HA 0.271 nan 4.420 nan 0.000 0.274 9 P C -0.371 176.943 177.300 0.024 0.000 1.231 9 P CA -0.581 62.527 63.100 0.013 0.000 0.790 9 P CB 0.543 32.246 31.700 0.006 0.000 0.951 10 S N 1.361 117.080 115.700 0.031 0.000 2.576 10 S HA 0.177 4.647 4.470 -0.000 0.000 0.276 10 S C -0.366 174.258 174.600 0.040 0.000 1.339 10 S CA -0.338 57.895 58.200 0.056 0.000 1.039 10 S CB -0.200 63.039 63.200 0.065 0.000 0.902 10 S HN 0.277 nan 8.310 nan 0.000 0.516 11 Q N 1.447 121.279 119.800 0.054 0.000 2.458 11 Q HA 0.293 4.633 4.340 -0.000 0.000 0.282 11 Q C -0.301 175.735 176.000 0.060 0.000 1.106 11 Q CA -0.690 55.135 55.803 0.038 0.000 0.814 11 Q CB 1.517 30.268 28.738 0.022 0.000 1.425 11 Q HN 0.747 nan 8.270 nan 0.000 0.437 12 T N 0.058 114.636 114.554 0.039 0.000 2.940 12 T HA 0.144 4.493 4.350 -0.000 0.000 0.309 12 T C 1.130 175.858 174.700 0.047 0.000 1.056 12 T CA 0.660 62.789 62.100 0.049 0.000 1.137 12 T CB 0.433 69.310 68.868 0.014 0.000 0.976 12 T HN 0.624 nan 8.240 nan 0.000 0.547 13 A N 3.766 126.632 122.820 0.076 0.000 2.121 13 A HA 0.449 4.769 4.320 -0.000 0.000 0.218 13 A C 1.411 178.973 177.584 -0.036 0.000 1.154 13 A CA 0.945 52.992 52.037 0.017 0.000 0.679 13 A CB -1.339 17.689 19.000 0.046 0.000 0.795 13 A HN 1.959 nan 8.150 nan 0.000 0.458 14 G N -1.503 107.278 108.800 -0.032 0.000 2.758 14 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 14 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 14 G C -1.318 173.492 174.900 -0.151 0.000 1.389 14 G CA -0.215 44.838 45.100 -0.078 0.000 0.845 14 G HN 0.179 nan 8.290 nan 0.000 0.572 15 P HA -0.018 nan 4.420 nan 0.000 0.226 15 P C 0.524 177.618 177.300 -0.343 0.000 1.153 15 P CA 1.393 64.257 63.100 -0.393 0.000 0.777 15 P CB 0.007 31.269 31.700 -0.731 0.000 0.794 16 Y N -1.410 118.872 120.300 -0.030 0.000 2.658 16 Y HA 0.183 4.733 4.550 -0.000 0.000 0.276 16 Y C 2.098 177.902 175.900 -0.159 0.000 1.167 16 Y CA -0.859 57.214 58.100 -0.045 0.000 1.230 16 Y CB -0.816 37.635 38.460 -0.014 0.000 1.144 16 Y HN -0.243 nan 8.280 nan 0.000 0.529 17 V N 0.076 119.876 119.914 -0.191 0.000 2.660 17 V HA -0.349 3.771 4.120 -0.000 0.000 0.257 17 V C 1.687 177.535 176.094 -0.410 0.000 1.088 17 V CA 2.312 64.406 62.300 -0.343 0.000 1.106 17 V CB -0.302 31.274 31.823 -0.412 0.000 0.686 17 V HN 0.589 nan 8.190 nan 0.000 0.481 18 H N 0.235 119.298 119.070 -0.012 0.000 2.423 18 H HA -0.084 4.472 4.556 -0.000 0.000 0.297 18 H C 2.205 177.508 175.328 -0.041 0.000 1.075 18 H CA 1.946 57.995 56.048 0.002 0.000 1.342 18 H CB -0.314 29.509 29.762 0.101 0.000 1.395 18 H HN 0.681 nan 8.280 nan 0.000 0.530 19 I N -1.413 119.182 120.570 0.042 0.000 2.252 19 I HA -0.027 4.143 4.170 -0.000 0.000 0.245 19 I C 2.359 178.443 176.117 -0.055 0.000 1.102 19 I CA 1.939 63.238 61.300 -0.001 0.000 1.385 19 I CB -0.297 37.696 38.000 -0.013 0.000 1.064 19 I HN 0.157 nan 8.210 nan 0.000 0.414 20 G N 0.739 109.478 108.800 -0.101 0.000 2.683 20 G HA2 0.219 4.179 3.960 -0.000 0.000 0.213 20 G HA3 0.219 4.179 3.960 -0.000 0.000 0.213 20 G C 1.424 176.228 174.900 -0.160 0.000 1.142 20 G CA 0.259 45.284 45.100 -0.125 0.000 0.793 20 G HN 0.439 nan 8.290 nan 0.000 0.534 21 L N -0.850 120.236 121.223 -0.227 0.000 2.993 21 L HA 0.462 4.802 4.340 -0.000 0.000 0.264 21 L C 0.761 177.618 176.870 -0.022 0.000 1.154 21 L CA 0.141 54.826 54.840 -0.259 0.000 0.972 21 L CB 1.031 42.622 42.059 -0.780 0.000 1.373 21 L HN 0.138 nan 8.230 nan 0.000 0.564 22 A N 0.017 122.847 122.820 0.016 0.000 3.127 22 A HA 0.456 4.776 4.320 -0.000 0.000 0.319 22 A C 0.236 177.761 177.584 -0.098 0.000 1.104 22 A CA -0.300 51.787 52.037 0.084 0.000 0.802 22 A CB 0.279 19.582 19.000 0.504 0.000 1.193 22 A HN 0.035 nan 8.150 nan 0.000 0.479 23 L N 0.396 121.513 121.223 -0.177 0.000 2.093 23 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 23 L C 2.246 179.008 176.870 -0.179 0.000 1.085 23 L CA 2.231 56.987 54.840 -0.140 0.000 0.755 23 L CB -0.687 41.308 42.059 -0.107 0.000 0.904 23 L HN 0.818 nan 8.230 nan 0.000 0.435 24 E N -0.050 119.947 120.200 -0.338 0.000 2.001 24 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 24 E C 2.288 178.767 176.600 -0.200 0.000 1.002 24 E CA 1.352 57.572 56.400 -0.299 0.000 0.819 24 E CB -0.246 29.169 29.700 -0.475 0.000 0.769 24 E HN 0.355 nan 8.360 nan 0.000 0.454 25 A N 0.536 123.199 122.820 -0.261 0.000 2.042 25 A HA -0.202 4.118 4.320 -0.000 0.000 0.222 25 A C 2.125 179.673 177.584 -0.061 0.000 1.167 25 A CA 1.935 53.909 52.037 -0.104 0.000 0.649 25 A CB -0.776 18.207 19.000 -0.028 0.000 0.809 25 A HN 0.380 nan 8.150 nan 0.000 0.457 26 A N -1.273 121.537 122.820 -0.018 0.000 2.278 26 A HA 0.440 4.760 4.320 -0.000 0.000 0.212 26 A C 1.620 179.213 177.584 0.017 0.000 1.213 26 A CA 0.923 52.994 52.037 0.057 0.000 0.840 26 A CB -1.196 17.864 19.000 0.100 0.000 0.866 26 A HN 1.846 nan 8.150 nan 0.000 0.489 27 G N 0.205 108.996 108.800 -0.015 0.000 2.421 27 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.300 27 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.300 27 G C -0.146 174.741 174.900 -0.021 0.000 0.974 27 G CA 0.613 45.703 45.100 -0.016 0.000 1.062 27 G HN 0.498 nan 8.290 nan 0.000 0.514 28 N N -0.059 118.621 118.700 -0.034 0.000 2.402 28 N HA 0.648 5.388 4.740 -0.000 0.000 0.294 28 N C -2.194 173.289 175.510 -0.044 0.000 1.203 28 N CA -1.757 51.272 53.050 -0.035 0.000 0.838 28 N CB 1.851 40.316 38.487 -0.036 0.000 1.306 28 N HN 0.072 nan 8.380 nan 0.000 0.510 29 P HA 0.120 nan 4.420 nan 0.000 0.276 29 P C -0.344 176.931 177.300 -0.042 0.000 1.230 29 P CA -0.191 62.888 63.100 -0.036 0.000 0.776 29 P CB 0.291 31.975 31.700 -0.027 0.000 0.888 30 T N 1.265 115.792 114.554 -0.046 0.000 2.874 30 T HA 0.440 4.790 4.350 -0.000 0.000 0.281 30 T C 0.479 175.164 174.700 -0.025 0.000 0.994 30 T CA -0.734 61.338 62.100 -0.047 0.000 1.015 30 T CB 1.105 69.935 68.868 -0.064 0.000 1.028 30 T HN 0.299 nan 8.240 nan 0.000 0.523 31 R N 0.439 120.929 120.500 -0.018 0.000 2.553 31 R HA 0.325 4.665 4.340 -0.000 0.000 0.263 31 R C 1.180 177.486 176.300 0.010 0.000 1.066 31 R CA -0.849 55.249 56.100 -0.003 0.000 1.135 31 R CB 0.402 30.702 30.300 -0.001 0.000 1.148 31 R HN 0.694 nan 8.270 nan 0.000 0.558 32 D N 1.125 121.536 120.400 0.018 0.000 2.133 32 D HA -0.172 4.467 4.640 -0.000 0.000 0.192 32 D C -0.116 176.210 176.300 0.044 0.000 1.001 32 D CA 1.758 55.774 54.000 0.027 0.000 0.844 32 D CB 0.340 41.156 40.800 0.027 0.000 0.944 32 D HN 0.383 nan 8.370 nan 0.000 0.447 33 Q N 0.827 120.660 119.800 0.055 0.000 2.339 33 Q HA 0.279 4.619 4.340 -0.000 0.000 0.268 33 Q C -0.785 175.277 176.000 0.103 0.000 1.027 33 Q CA -0.439 55.417 55.803 0.089 0.000 0.759 33 Q CB 2.206 31.003 28.738 0.099 0.000 1.244 33 Q HN 0.021 nan 8.270 nan 0.000 0.464 34 E N 2.409 122.688 120.200 0.131 0.000 2.227 34 E HA 0.457 4.807 4.350 -0.000 0.000 0.268 34 E C -0.520 176.249 176.600 0.281 0.000 0.907 34 E CA -0.822 55.671 56.400 0.155 0.000 0.786 34 E CB 2.293 32.047 29.700 0.090 0.000 1.191 34 E HN 0.525 nan 8.360 nan 0.000 0.411 35 I N 2.459 123.212 120.570 0.304 0.000 2.297 35 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 35 I C 0.144 176.570 176.117 0.514 0.000 1.033 35 I CA -0.225 61.299 61.300 0.373 0.000 1.253 35 I CB 0.743 38.877 38.000 0.223 0.000 1.396 35 I HN 0.299 nan 8.210 nan 0.000 0.476 36 W N 5.549 126.966 121.300 0.195 0.000 3.898 36 W HA 0.156 4.815 4.660 -0.001 0.000 0.387 36 W C 0.236 176.821 176.519 0.110 0.000 1.146 36 W CA -0.513 56.918 57.345 0.142 0.000 1.065 36 W CB 1.145 30.691 29.460 0.145 0.000 1.660 36 W HN 0.492 nan 8.180 nan 0.000 0.627 37 N N 1.759 120.169 118.700 -0.484 0.000 2.362 37 N HA 0.004 4.744 4.740 -0.000 0.000 0.204 37 N C -0.241 175.259 175.510 -0.017 0.000 1.166 37 N CA 0.163 52.986 53.050 -0.378 0.000 0.831 37 N CB -0.125 37.967 38.487 -0.659 0.000 1.008 37 N HN 0.244 nan 8.380 nan 0.000 0.472 38 R N 0.425 120.982 120.500 0.094 0.000 2.402 38 R HA 0.289 4.629 4.340 -0.000 0.000 0.290 38 R C 0.006 176.356 176.300 0.083 0.000 1.321 38 R CA -0.447 55.745 56.100 0.153 0.000 1.283 38 R CB 0.109 30.508 30.300 0.164 0.000 1.111 38 R HN -0.056 nan 8.270 nan 0.000 0.578 39 L N 1.753 123.001 121.223 0.041 0.000 2.109 39 L HA 0.209 4.549 4.340 -0.000 0.000 0.207 39 L C 0.843 177.676 176.870 -0.063 0.000 1.086 39 L CA 1.416 56.203 54.840 -0.088 0.000 0.760 39 L CB -0.172 41.794 42.059 -0.155 0.000 0.910 39 L HN 0.560 nan 8.230 nan 0.000 0.437 40 A N -0.502 122.391 122.820 0.122 0.000 2.303 40 A HA 0.461 4.781 4.320 -0.000 0.000 0.320 40 A C -0.028 177.679 177.584 0.205 0.000 1.192 40 A CA -0.595 51.575 52.037 0.222 0.000 0.821 40 A CB 0.410 19.511 19.000 0.169 0.000 1.188 40 A HN 0.041 nan 8.150 nan 0.000 0.492 41 K N 2.876 123.389 120.400 0.187 0.000 2.237 41 K HA 0.258 4.578 4.320 -0.000 0.000 0.270 41 K C -1.720 175.004 176.600 0.207 0.000 1.015 41 K CA -1.748 54.627 56.287 0.146 0.000 0.949 41 K CB 0.963 33.520 32.500 0.094 0.000 0.976 41 K HN 0.330 nan 8.250 nan 0.000 0.472 42 P HA -0.257 nan 4.420 nan 0.000 0.219 42 P C 0.076 177.308 177.300 -0.114 0.000 1.153 42 P CA 1.538 64.618 63.100 -0.032 0.000 0.865 42 P CB 0.107 31.780 31.700 -0.044 0.000 0.788 43 D N -1.948 118.455 120.400 0.005 0.000 2.561 43 D HA 0.189 4.829 4.640 -0.000 0.000 0.232 43 D C 0.072 176.427 176.300 0.091 0.000 1.198 43 D CA -0.314 53.691 54.000 0.010 0.000 0.826 43 D CB -0.214 40.588 40.800 0.003 0.000 0.992 43 D HN 0.025 nan 8.370 nan 0.000 0.490 44 A N 1.880 124.833 122.820 0.222 0.000 2.310 44 A HA 0.526 4.846 4.320 -0.000 0.000 0.299 44 A C -2.251 175.436 177.584 0.172 0.000 1.147 44 A CA -1.291 50.857 52.037 0.184 0.000 0.818 44 A CB 0.477 19.589 19.000 0.188 0.000 1.096 44 A HN 0.083 nan 8.150 nan 0.000 0.495 45 P HA 0.431 nan 4.420 nan 0.000 0.269 45 P C 0.477 177.724 177.300 -0.089 0.000 1.209 45 P CA 1.208 64.298 63.100 -0.015 0.000 0.776 45 P CB 0.786 32.449 31.700 -0.062 0.000 0.876 46 G N 1.104 109.866 108.800 -0.063 0.000 2.434 46 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.671 46 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.671 46 G C -1.265 173.611 174.900 -0.040 0.000 1.280 46 G CA -0.738 44.292 45.100 -0.118 0.000 0.975 46 G HN 0.670 nan 8.290 nan 0.000 0.510 47 E N 0.532 120.680 120.200 -0.087 0.000 2.105 47 E HA 0.245 4.595 4.350 -0.000 0.000 0.285 47 E C 0.003 176.585 176.600 -0.030 0.000 1.055 47 E CA -0.528 55.862 56.400 -0.016 0.000 0.843 47 E CB -0.015 29.658 29.700 -0.044 0.000 1.067 47 E HN 0.488 nan 8.360 nan 0.000 0.398 48 H N 6.029 125.097 119.070 -0.003 0.000 3.138 48 H HA 0.070 4.625 4.556 -0.000 0.000 0.275 48 H C 0.460 175.830 175.328 0.069 0.000 0.997 48 H CA 0.361 56.432 56.048 0.038 0.000 1.460 48 H CB 0.100 29.891 29.762 0.048 0.000 1.524 48 H HN 0.459 nan 8.280 nan 0.000 0.532 49 I N 1.256 121.881 120.570 0.091 0.000 3.002 49 I HA 0.479 4.648 4.170 -0.000 0.000 0.310 49 I C -1.082 175.130 176.117 0.159 0.000 1.087 49 I CA -1.348 60.048 61.300 0.160 0.000 1.017 49 I CB 2.437 40.590 38.000 0.254 0.000 1.226 49 I HN 0.281 nan 8.210 nan 0.000 0.443 50 L N 3.932 125.245 121.223 0.150 0.000 2.334 50 L HA 0.687 5.027 4.340 -0.000 0.000 0.276 50 L C -1.642 175.282 176.870 0.090 0.000 1.014 50 L CA -0.333 54.545 54.840 0.063 0.000 0.815 50 L CB 1.776 43.865 42.059 0.050 0.000 1.268 50 L HN 0.640 nan 8.230 nan 0.000 0.428 51 L N 6.093 127.327 121.223 0.018 0.000 2.385 51 L HA 0.650 4.990 4.340 -0.000 0.000 0.273 51 L C -1.133 175.662 176.870 -0.125 0.000 0.990 51 L CA -0.893 53.995 54.840 0.080 0.000 0.821 51 L CB 1.896 44.100 42.059 0.242 0.000 1.279 51 L HN 0.597 nan 8.230 nan 0.000 0.412 52 L N 0.911 121.949 121.223 -0.308 0.000 2.491 52 L HA 1.089 5.429 4.340 -0.000 0.000 0.254 52 L C -0.515 175.727 176.870 -1.047 0.000 1.048 52 L CA -0.690 53.681 54.840 -0.782 0.000 0.855 52 L CB 1.084 42.887 42.059 -0.427 0.000 1.466 52 L HN 0.629 nan 8.230 nan 0.000 0.409 53 G N 0.047 107.978 108.800 -1.448 0.000 2.328 53 G HA2 0.488 4.448 3.960 -0.000 0.000 0.295 53 G HA3 0.488 4.448 3.960 -0.000 0.000 0.295 53 G C -2.135 172.302 174.900 -0.772 0.000 1.413 53 G CA -0.651 43.925 45.100 -0.873 0.000 0.817 53 G HN 0.775 nan 8.290 nan 0.000 0.546 54 Q N -1.106 118.544 119.800 -0.251 0.000 2.387 54 Q HA 0.693 5.033 4.340 -0.000 0.000 0.273 54 Q C -0.927 175.038 176.000 -0.058 0.000 1.089 54 Q CA -0.978 54.720 55.803 -0.175 0.000 0.824 54 Q CB 3.235 31.783 28.738 -0.317 0.000 1.367 54 Q HN 0.392 nan 8.270 nan 0.000 0.443 55 V N 2.243 122.076 119.914 -0.134 0.000 2.417 55 V HA 0.412 4.532 4.120 -0.000 0.000 0.291 55 V C -1.294 174.642 176.094 -0.262 0.000 1.024 55 V CA -0.621 61.644 62.300 -0.058 0.000 0.861 55 V CB 0.609 32.457 31.823 0.042 0.000 0.985 55 V HN 0.610 nan 8.190 nan 0.000 0.436 56 Y N 2.592 122.905 120.300 0.022 0.000 2.429 56 Y HA 0.517 5.067 4.550 -0.000 0.000 0.342 56 Y C 0.398 176.301 175.900 0.006 0.000 1.004 56 Y CA -1.153 56.951 58.100 0.007 0.000 1.075 56 Y CB 1.439 39.889 38.460 -0.016 0.000 1.214 56 Y HN 0.812 nan 8.280 nan 0.000 0.455 57 D N 0.191 120.682 120.400 0.152 0.000 2.440 57 D HA 0.194 4.834 4.640 -0.000 0.000 0.269 57 D C 1.296 177.627 176.300 0.051 0.000 1.249 57 D CA -0.312 53.735 54.000 0.078 0.000 1.055 57 D CB 0.483 41.318 40.800 0.058 0.000 1.104 57 D HN 0.645 nan 8.370 nan 0.000 0.561 58 G N -1.125 107.682 108.800 0.011 0.000 2.464 58 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 58 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 58 G C 1.101 175.962 174.900 -0.065 0.000 1.138 58 G CA -0.063 45.028 45.100 -0.015 0.000 0.793 58 G HN 0.452 nan 8.290 nan 0.000 0.539 59 N N 0.640 119.269 118.700 -0.119 0.000 2.461 59 N HA 0.086 4.826 4.740 -0.000 0.000 0.188 59 N C 1.759 177.004 175.510 -0.441 0.000 1.134 59 N CA 0.937 53.835 53.050 -0.253 0.000 0.878 59 N CB 0.435 38.751 38.487 -0.285 0.000 0.972 59 N HN 0.427 nan 8.380 nan 0.000 0.456 60 G N -0.131 108.516 108.800 -0.255 0.000 2.194 60 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.236 60 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.236 60 G C -0.162 174.781 174.900 0.072 0.000 0.987 60 G CA -0.188 44.828 45.100 -0.140 0.000 0.635 60 G HN 0.540 nan 8.290 nan 0.000 0.520 61 H N -0.182 118.997 119.070 0.182 0.000 2.511 61 H HA 0.612 5.168 4.556 -0.000 0.000 0.346 61 H C 0.747 176.120 175.328 0.076 0.000 1.128 61 H CA -0.926 55.204 56.048 0.137 0.000 1.342 61 H CB 1.182 30.991 29.762 0.078 0.000 1.470 61 H HN 0.173 nan 8.280 nan 0.000 0.546 62 L N 2.319 123.603 121.223 0.101 0.000 2.416 62 L HA 0.055 4.395 4.340 -0.000 0.000 0.272 62 L C -0.208 176.601 176.870 -0.102 0.000 1.161 62 L CA -0.479 54.280 54.840 -0.136 0.000 0.845 62 L CB 0.622 42.567 42.059 -0.190 0.000 1.119 62 L HN 0.377 nan 8.230 nan 0.000 0.464 63 V N 4.883 124.706 119.914 -0.150 0.000 2.372 63 V HA 0.128 4.248 4.120 -0.000 0.000 0.261 63 V C 1.094 177.084 176.094 -0.174 0.000 1.055 63 V CA -0.010 62.224 62.300 -0.111 0.000 0.930 63 V CB 0.539 32.329 31.823 -0.055 0.000 1.031 63 V HN 0.682 nan 8.190 nan 0.000 0.479 64 R N 2.251 122.564 120.500 -0.313 0.000 2.334 64 R HA 0.092 4.432 4.340 -0.000 0.000 0.220 64 R C 0.164 176.197 176.300 -0.444 0.000 0.917 64 R CA 0.275 56.076 56.100 -0.498 0.000 1.073 64 R CB 0.204 29.939 30.300 -0.941 0.000 1.056 64 R HN 0.878 nan 8.270 nan 0.000 0.506 65 D N -1.251 119.033 120.400 -0.193 0.000 2.720 65 D HA 0.059 4.699 4.640 -0.000 0.000 0.285 65 D C -0.484 175.924 176.300 0.180 0.000 1.359 65 D CA -0.393 53.654 54.000 0.079 0.000 0.818 65 D CB 0.238 41.069 40.800 0.052 0.000 1.108 65 D HN -0.230 nan 8.370 nan 0.000 0.474 66 S N 0.207 116.009 115.700 0.171 0.000 2.593 66 S HA 0.502 4.971 4.470 -0.000 0.000 0.269 66 S C -0.493 174.316 174.600 0.348 0.000 1.334 66 S CA -0.641 57.675 58.200 0.193 0.000 1.015 66 S CB 0.760 64.021 63.200 0.101 0.000 0.912 66 S HN 0.365 nan 8.310 nan 0.000 0.541 67 F N 1.423 121.456 119.950 0.138 0.000 2.557 67 F HA 0.663 5.190 4.527 -0.000 0.000 0.316 67 F C -2.057 173.827 175.800 0.141 0.000 1.141 67 F CA -1.179 56.909 58.000 0.147 0.000 0.922 67 F CB 0.771 39.824 39.000 0.088 0.000 1.194 67 F HN 0.318 nan 8.300 nan 0.000 0.443 68 L N 5.154 125.884 121.223 -0.822 0.000 2.386 68 L HA 0.539 4.879 4.340 -0.000 0.000 0.271 68 L C -0.876 175.518 176.870 -0.794 0.000 0.993 68 L CA -0.619 53.844 54.840 -0.628 0.000 0.819 68 L CB 2.212 43.860 42.059 -0.685 0.000 1.294 68 L HN 0.544 nan 8.230 nan 0.000 0.414 69 E N 1.958 121.902 120.200 -0.426 0.000 2.199 69 E HA 0.628 4.977 4.350 -0.000 0.000 0.265 69 E C -1.074 175.393 176.600 -0.222 0.000 0.882 69 E CA -0.795 55.388 56.400 -0.362 0.000 0.759 69 E CB 2.839 32.527 29.700 -0.021 0.000 1.148 69 E HN 0.419 nan 8.360 nan 0.000 0.412 70 V N 0.309 120.007 119.914 -0.360 0.000 2.630 70 V HA 0.639 4.758 4.120 -0.000 0.000 0.305 70 V C -0.707 175.445 176.094 0.097 0.000 1.046 70 V CA -0.814 61.405 62.300 -0.136 0.000 0.934 70 V CB 1.934 33.648 31.823 -0.181 0.000 1.003 70 V HN 0.796 nan 8.190 nan 0.000 0.451 71 W N 5.274 126.595 121.300 0.035 0.000 3.129 71 W HA 0.696 5.356 4.660 0.000 0.000 0.333 71 W C -1.588 175.049 176.519 0.196 0.000 1.141 71 W CA -0.578 56.881 57.345 0.190 0.000 1.224 71 W CB 2.214 31.826 29.460 0.253 0.000 1.393 71 W HN 1.009 nan 8.180 nan 0.000 0.499 72 Q N 3.448 123.141 119.800 -0.179 0.000 2.522 72 Q HA 0.704 5.044 4.340 -0.000 0.000 0.285 72 Q C -1.551 174.069 176.000 -0.634 0.000 0.982 72 Q CA -0.989 54.639 55.803 -0.291 0.000 0.805 72 Q CB 1.833 30.470 28.738 -0.169 0.000 1.457 72 Q HN 0.447 nan 8.270 nan 0.000 0.394 73 A N 1.500 123.754 122.820 -0.942 0.000 2.351 73 A HA 0.433 4.753 4.320 -0.000 0.000 0.257 73 A C -0.204 177.063 177.584 -0.528 0.000 1.087 73 A CA 0.025 51.434 52.037 -1.047 0.000 0.798 73 A CB 0.033 18.448 19.000 -0.975 0.000 1.033 73 A HN 0.839 nan 8.150 nan 0.000 0.488 74 D N 0.803 120.921 120.400 -0.470 0.000 2.372 74 D HA 0.279 4.919 4.640 -0.000 0.000 0.243 74 D C 1.230 177.189 176.300 -0.567 0.000 1.297 74 D CA 0.231 53.773 54.000 -0.764 0.000 0.958 74 D CB 0.184 40.545 40.800 -0.732 0.000 1.114 74 D HN 0.505 nan 8.370 nan 0.000 0.496 75 A N 0.190 122.672 122.820 -0.564 0.000 2.032 75 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 75 A C 1.395 178.818 177.584 -0.269 0.000 1.165 75 A CA 1.428 53.246 52.037 -0.364 0.000 0.645 75 A CB -0.728 18.090 19.000 -0.303 0.000 0.807 75 A HN 0.612 nan 8.150 nan 0.000 0.453 76 N N -0.663 117.886 118.700 -0.251 0.000 2.268 76 N HA 0.216 4.956 4.740 -0.000 0.000 0.204 76 N C 0.901 176.307 175.510 -0.173 0.000 1.124 76 N CA 0.798 53.742 53.050 -0.176 0.000 0.838 76 N CB 0.291 38.700 38.487 -0.129 0.000 0.994 76 N HN 0.629 nan 8.380 nan 0.000 0.489 77 G N 1.219 109.877 108.800 -0.236 0.000 2.225 77 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.264 77 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.264 77 G C -0.448 174.306 174.900 -0.243 0.000 1.060 77 G CA -0.034 44.918 45.100 -0.247 0.000 0.833 77 G HN 0.436 nan 8.290 nan 0.000 0.498 78 E N -1.046 118.993 120.200 -0.269 0.000 2.212 78 E HA 0.545 4.895 4.350 -0.000 0.000 0.268 78 E C -0.885 175.539 176.600 -0.294 0.000 0.902 78 E CA -0.941 55.350 56.400 -0.181 0.000 0.779 78 E CB 1.532 31.182 29.700 -0.084 0.000 1.172 78 E HN 0.278 nan 8.360 nan 0.000 0.409 79 Y N 1.366 121.617 120.300 -0.082 0.000 2.320 79 Y HA 0.102 4.652 4.550 0.000 0.000 0.334 79 Y C 0.318 176.195 175.900 -0.038 0.000 1.055 79 Y CA -0.452 57.546 58.100 -0.171 0.000 1.143 79 Y CB 1.198 39.589 38.460 -0.116 0.000 1.193 79 Y HN 0.215 nan 8.280 nan 0.000 0.477 80 Q N 3.973 123.823 119.800 0.084 0.000 2.466 80 Q HA 0.086 4.426 4.340 -0.000 0.000 0.242 80 Q C 0.036 176.215 176.000 0.299 0.000 1.046 80 Q CA -0.297 55.608 55.803 0.170 0.000 0.841 80 Q CB 1.099 29.932 28.738 0.157 0.000 1.193 80 Q HN 0.847 nan 8.270 nan 0.000 0.508 81 D N 0.806 121.423 120.400 0.362 0.000 2.162 81 D HA -0.078 4.562 4.640 -0.000 0.000 0.203 81 D C 0.455 176.932 176.300 0.296 0.000 0.967 81 D CA 0.290 54.556 54.000 0.443 0.000 0.840 81 D CB 0.054 41.071 40.800 0.361 0.000 0.972 81 D HN 0.312 nan 8.370 nan 0.000 0.482 82 A N 0.588 123.531 122.820 0.204 0.000 2.785 82 A HA 0.140 4.459 4.320 -0.000 0.000 0.294 82 A C -0.549 177.139 177.584 0.173 0.000 1.597 82 A CA -0.424 51.705 52.037 0.153 0.000 1.283 82 A CB -1.603 17.458 19.000 0.102 0.000 1.088 82 A HN 0.315 nan 8.150 nan 0.000 0.568 83 Y N 3.009 123.360 120.300 0.085 0.000 2.497 83 Y HA 0.275 4.825 4.550 -0.000 0.000 0.334 83 Y C 0.400 176.341 175.900 0.069 0.000 1.199 83 Y CA 1.096 59.250 58.100 0.090 0.000 1.425 83 Y CB 0.379 38.890 38.460 0.086 0.000 1.291 83 Y HN 0.724 nan 8.280 nan 0.000 0.562 84 N N 4.886 123.376 118.700 -0.350 0.000 2.710 84 N HA 0.079 4.819 4.740 -0.000 0.000 0.257 84 N C -0.613 174.728 175.510 -0.281 0.000 1.140 84 N CA -0.516 52.451 53.050 -0.139 0.000 0.953 84 N CB 0.981 39.441 38.487 -0.045 0.000 1.664 84 N HN 0.822 nan 8.380 nan 0.000 0.497 85 L N 1.657 122.820 121.223 -0.099 0.000 2.395 85 L HA 0.084 4.424 4.340 -0.000 0.000 0.218 85 L C 1.696 178.536 176.870 -0.049 0.000 1.130 85 L CA 0.837 55.637 54.840 -0.067 0.000 0.826 85 L CB 0.074 42.158 42.059 0.041 0.000 0.941 85 L HN 0.623 nan 8.230 nan 0.000 0.451 86 E N -0.250 119.926 120.200 -0.040 0.000 2.112 86 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 86 E C 0.393 176.981 176.600 -0.020 0.000 0.979 86 E CA -0.118 56.272 56.400 -0.017 0.000 0.814 86 E CB 0.257 29.956 29.700 -0.001 0.000 0.762 86 E HN 0.391 nan 8.360 nan 0.000 0.460 87 N N 0.376 119.048 118.700 -0.046 0.000 2.292 87 N HA -0.117 4.623 4.740 -0.000 0.000 0.242 87 N C 0.400 175.908 175.510 -0.003 0.000 1.243 87 N CA 0.553 53.587 53.050 -0.028 0.000 0.851 87 N CB 0.594 39.042 38.487 -0.065 0.000 1.093 87 N HN 0.112 nan 8.380 nan 0.000 0.450 88 A N 1.150 123.998 122.820 0.047 0.000 1.970 88 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 88 A C 0.377 178.055 177.584 0.156 0.000 1.170 88 A CA 0.881 52.970 52.037 0.087 0.000 0.645 88 A CB -0.101 18.955 19.000 0.093 0.000 0.816 88 A HN 0.551 nan 8.150 nan 0.000 0.447 89 F N 0.179 120.111 119.950 -0.030 0.000 2.556 89 F HA 0.560 5.087 4.527 -0.000 0.000 0.314 89 F C -1.302 174.466 175.800 -0.053 0.000 1.106 89 F CA -1.515 56.459 58.000 -0.044 0.000 0.911 89 F CB 1.538 40.502 39.000 -0.060 0.000 1.190 89 F HN -0.047 nan 8.300 nan 0.000 0.448 90 N N 3.093 121.219 118.700 -0.956 0.000 2.296 90 N HA 0.177 4.917 4.740 -0.000 0.000 0.294 90 N C -0.204 174.733 175.510 -0.955 0.000 1.033 90 N CA -0.348 52.315 53.050 -0.646 0.000 0.839 90 N CB 2.176 40.416 38.487 -0.412 0.000 1.395 90 N HN 0.550 nan 8.380 nan 0.000 0.479 91 S N 0.884 116.335 115.700 -0.415 0.000 2.603 91 S HA 0.087 4.556 4.470 -0.000 0.000 0.229 91 S C 0.039 174.689 174.600 0.083 0.000 0.972 91 S CA 0.375 58.404 58.200 -0.286 0.000 0.935 91 S CB -0.198 62.772 63.200 -0.384 0.000 0.769 91 S HN 0.481 nan 8.310 nan 0.000 0.536 92 F N 0.357 120.431 119.950 0.207 0.000 2.546 92 F HA 0.714 5.241 4.527 -0.000 0.000 0.320 92 F C 0.216 176.154 175.800 0.229 0.000 1.076 92 F CA -0.399 57.831 58.000 0.383 0.000 0.928 92 F CB 1.550 40.845 39.000 0.490 0.000 1.189 92 F HN -0.014 nan 8.300 nan 0.000 0.465 93 G N 4.050 112.326 108.800 -0.874 0.000 2.559 93 G HA2 0.587 4.547 3.960 -0.000 0.000 0.291 93 G HA3 0.587 4.547 3.960 -0.000 0.000 0.291 93 G C -2.120 172.318 174.900 -0.770 0.000 1.424 93 G CA -1.124 43.661 45.100 -0.526 0.000 0.786 93 G HN 0.572 nan 8.290 nan 0.000 0.485 94 R N -0.540 119.679 120.500 -0.467 0.000 2.744 94 R HA 0.857 5.197 4.340 -0.000 0.000 0.279 94 R C -0.791 175.079 176.300 -0.717 0.000 0.977 94 R CA -0.662 55.134 56.100 -0.506 0.000 0.906 94 R CB 1.782 32.066 30.300 -0.027 0.000 1.197 94 R HN 0.732 nan 8.270 nan 0.000 0.463 95 T N -0.903 113.197 114.554 -0.756 0.000 2.654 95 T HA 0.861 5.211 4.350 -0.000 0.000 0.289 95 T C -1.689 172.793 174.700 -0.364 0.000 1.062 95 T CA -0.257 61.352 62.100 -0.818 0.000 1.041 95 T CB 1.886 70.458 68.868 -0.492 0.000 1.417 95 T HN 0.722 nan 8.240 nan 0.000 0.510 96 A N 1.004 123.813 122.820 -0.019 0.000 2.594 96 A HA 0.645 4.964 4.320 -0.000 0.000 0.296 96 A C -0.402 177.346 177.584 0.274 0.000 1.056 96 A CA -0.242 51.955 52.037 0.266 0.000 0.693 96 A CB 0.866 20.219 19.000 0.589 0.000 1.278 96 A HN 1.215 nan 8.150 nan 0.000 0.408 97 T N -0.122 114.581 114.554 0.249 0.000 2.799 97 T HA 0.716 5.066 4.350 -0.000 0.000 0.286 97 T C 0.221 174.948 174.700 0.045 0.000 0.973 97 T CA 0.311 62.514 62.100 0.171 0.000 1.035 97 T CB 0.907 69.857 68.868 0.136 0.000 0.932 97 T HN 1.798 nan 8.240 nan 0.000 0.469 98 T N 0.489 115.040 114.554 -0.005 0.000 2.926 98 T HA 0.539 4.889 4.350 -0.000 0.000 0.289 98 T C 0.627 175.297 174.700 -0.051 0.000 1.054 98 T CA -0.974 61.084 62.100 -0.070 0.000 1.015 98 T CB 0.940 69.763 68.868 -0.074 0.000 1.167 98 T HN 0.340 nan 8.240 nan 0.000 0.526 99 F N 0.613 120.584 119.950 0.035 0.000 2.202 99 F HA 0.002 4.529 4.527 -0.000 0.000 0.301 99 F C 2.042 177.860 175.800 0.029 0.000 1.082 99 F CA 1.356 59.379 58.000 0.038 0.000 1.313 99 F CB -0.469 38.558 39.000 0.045 0.000 1.024 99 F HN 0.591 nan 8.300 nan 0.000 0.495 100 D N -0.043 120.477 120.400 0.200 0.000 2.077 100 D HA 0.002 4.642 4.640 -0.000 0.000 0.196 100 D C 0.902 177.252 176.300 0.082 0.000 0.986 100 D CA 1.419 55.493 54.000 0.123 0.000 0.829 100 D CB -0.225 40.636 40.800 0.101 0.000 0.983 100 D HN 0.077 nan 8.370 nan 0.000 0.453 101 A N -0.168 122.692 122.820 0.067 0.000 2.394 101 A HA 0.567 4.886 4.320 -0.000 0.000 0.333 101 A C 1.148 178.745 177.584 0.022 0.000 1.397 101 A CA -0.185 51.884 52.037 0.053 0.000 0.884 101 A CB 0.714 19.767 19.000 0.089 0.000 1.147 101 A HN 0.183 nan 8.150 nan 0.000 0.505 102 G N 1.007 109.802 108.800 -0.008 0.000 2.848 102 G HA2 0.116 4.076 3.960 -0.000 0.000 0.208 102 G HA3 0.116 4.076 3.960 -0.000 0.000 0.208 102 G C 0.443 175.304 174.900 -0.065 0.000 1.152 102 G CA 0.349 45.417 45.100 -0.053 0.000 0.789 102 G HN 0.659 nan 8.290 nan 0.000 0.531 103 E N -0.173 119.997 120.200 -0.050 0.000 2.244 103 E HA 0.478 4.828 4.350 -0.000 0.000 0.266 103 E C -0.295 176.277 176.600 -0.047 0.000 0.914 103 E CA -1.228 55.095 56.400 -0.128 0.000 0.794 103 E CB 1.463 31.074 29.700 -0.149 0.000 1.210 103 E HN 0.330 nan 8.360 nan 0.000 0.414 104 W N 1.138 122.419 121.300 -0.032 0.000 2.703 104 W HA 0.700 5.360 4.660 0.000 0.000 0.359 104 W C -0.843 175.640 176.519 -0.060 0.000 1.168 104 W CA -0.940 56.377 57.345 -0.046 0.000 1.177 104 W CB 0.510 29.927 29.460 -0.070 0.000 1.434 104 W HN 0.539 nan 8.180 nan 0.000 0.618 105 T N -0.474 114.215 114.554 0.225 0.000 2.956 105 T HA 0.608 4.958 4.350 -0.000 0.000 0.312 105 T C -1.789 172.931 174.700 0.032 0.000 1.151 105 T CA -0.727 61.392 62.100 0.032 0.000 1.024 105 T CB 2.093 70.912 68.868 -0.081 0.000 1.140 105 T HN 0.579 nan 8.240 nan 0.000 0.473 106 L N 2.038 123.236 121.223 -0.041 0.000 2.431 106 L HA 0.592 4.932 4.340 -0.000 0.000 0.266 106 L C -1.229 175.473 176.870 -0.280 0.000 0.978 106 L CA -0.493 54.284 54.840 -0.105 0.000 0.822 106 L CB 1.904 44.002 42.059 0.066 0.000 1.310 106 L HN 0.854 nan 8.230 nan 0.000 0.409 107 H N 3.343 122.441 119.070 0.047 0.000 2.519 107 H HA 0.585 5.140 4.556 -0.000 0.000 0.316 107 H C -0.535 174.831 175.328 0.062 0.000 1.065 107 H CA -0.232 55.859 56.048 0.073 0.000 1.264 107 H CB 1.868 31.680 29.762 0.084 0.000 1.413 107 H HN 0.717 nan 8.280 nan 0.000 0.465 108 T N 1.478 116.106 114.554 0.124 0.000 2.612 108 T HA 0.419 4.768 4.350 -0.000 0.000 0.296 108 T C -1.140 173.535 174.700 -0.041 0.000 1.148 108 T CA -0.462 61.693 62.100 0.092 0.000 1.077 108 T CB 1.057 69.987 68.868 0.104 0.000 1.591 108 T HN 0.389 nan 8.240 nan 0.000 0.479 109 V N 0.555 120.418 119.914 -0.085 0.000 2.680 109 V HA 0.742 4.862 4.120 -0.000 0.000 0.309 109 V C -0.258 175.699 176.094 -0.227 0.000 1.052 109 V CA -1.026 61.114 62.300 -0.268 0.000 0.908 109 V CB 1.430 32.987 31.823 -0.444 0.000 1.001 109 V HN 0.917 nan 8.190 nan 0.000 0.431 110 K N 5.331 125.574 120.400 -0.261 0.000 2.472 110 K HA 0.235 4.555 4.320 -0.000 0.000 0.280 110 K C -2.211 174.178 176.600 -0.352 0.000 1.028 110 K CA -0.968 55.083 56.287 -0.393 0.000 1.045 110 K CB 0.509 32.703 32.500 -0.510 0.000 0.902 110 K HN 0.722 nan 8.250 nan 0.000 0.478 111 P HA 0.054 nan 4.420 nan 0.000 0.275 111 P C -0.172 176.953 177.300 -0.292 0.000 1.227 111 P CA -0.369 62.544 63.100 -0.312 0.000 0.781 111 P CB 1.201 32.735 31.700 -0.278 0.000 0.906 112 G N 1.752 110.374 108.800 -0.296 0.000 2.588 112 G HA2 0.333 4.293 3.960 -0.000 0.000 0.281 112 G HA3 0.333 4.293 3.960 -0.000 0.000 0.281 112 G C -0.418 174.375 174.900 -0.180 0.000 1.236 112 G CA -0.615 44.354 45.100 -0.218 0.000 0.969 112 G HN 0.371 nan 8.290 nan 0.000 0.504 113 V N 0.115 119.965 119.914 -0.107 0.000 2.555 113 V HA 0.370 4.490 4.120 -0.000 0.000 0.286 113 V C 0.595 176.666 176.094 -0.038 0.000 1.044 113 V CA -0.199 62.076 62.300 -0.043 0.000 1.026 113 V CB 0.759 32.574 31.823 -0.013 0.000 0.981 113 V HN 0.677 nan 8.190 nan 0.000 0.480 114 V N 2.302 122.228 119.914 0.020 0.000 2.914 114 V HA 0.685 4.805 4.120 -0.000 0.000 0.314 114 V C -0.355 175.784 176.094 0.076 0.000 1.084 114 V CA -1.258 61.071 62.300 0.047 0.000 0.963 114 V CB 2.155 34.030 31.823 0.087 0.000 1.025 114 V HN 0.667 nan 8.190 nan 0.000 0.432 115 N N 3.263 121.998 118.700 0.058 0.000 2.529 115 N HA 0.296 5.036 4.740 -0.000 0.000 0.278 115 N C 0.065 175.602 175.510 0.044 0.000 1.146 115 N CA -0.172 52.904 53.050 0.045 0.000 0.980 115 N CB 0.773 39.278 38.487 0.030 0.000 1.124 115 N HN 1.044 nan 8.380 nan 0.000 0.458 116 N N 0.556 119.270 118.700 0.024 0.000 2.290 116 N HA 0.102 4.842 4.740 -0.000 0.000 0.269 116 N C 0.781 176.294 175.510 0.004 0.000 1.295 116 N CA -0.072 52.979 53.050 0.003 0.000 0.932 116 N CB -0.206 38.267 38.487 -0.022 0.000 1.128 116 N HN 0.394 nan 8.380 nan 0.000 0.532 117 A N -1.208 121.608 122.820 -0.007 0.000 1.969 117 A HA 0.159 4.479 4.320 -0.000 0.000 0.218 117 A C 1.896 179.479 177.584 -0.000 0.000 1.169 117 A CA 1.593 53.628 52.037 -0.003 0.000 0.635 117 A CB -1.242 17.751 19.000 -0.010 0.000 0.810 117 A HN 0.866 nan 8.150 nan 0.000 0.445 118 A N -1.326 121.492 122.820 -0.003 0.000 2.291 118 A HA 0.428 4.748 4.320 -0.000 0.000 0.220 118 A C 1.640 179.225 177.584 0.003 0.000 1.262 118 A CA 0.986 53.023 52.037 -0.000 0.000 0.867 118 A CB -1.248 17.751 19.000 -0.003 0.000 0.888 118 A HN 1.813 nan 8.150 nan 0.000 0.487 119 G N -1.438 107.366 108.800 0.006 0.000 2.155 119 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.257 119 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.257 119 G C 0.155 175.061 174.900 0.009 0.000 0.983 119 G CA 0.310 45.415 45.100 0.008 0.000 0.676 119 G HN 0.824 nan 8.290 nan 0.000 0.528 120 V N 1.536 121.455 119.914 0.008 0.000 2.465 120 V HA 0.469 4.589 4.120 -0.000 0.000 0.279 120 V C -1.684 174.420 176.094 0.016 0.000 1.045 120 V CA -1.734 60.571 62.300 0.009 0.000 0.938 120 V CB 1.676 33.501 31.823 0.003 0.000 0.986 120 V HN 0.105 nan 8.190 nan 0.000 0.467 121 P HA 0.271 nan 4.420 nan 0.000 0.276 121 P C -0.396 176.932 177.300 0.047 0.000 1.235 121 P CA 0.030 63.150 63.100 0.033 0.000 0.772 121 P CB 0.450 32.165 31.700 0.026 0.000 0.871 122 M N 1.969 121.614 119.600 0.074 0.000 2.368 122 M HA 0.528 5.008 4.480 -0.000 0.000 0.311 122 M C 0.724 177.128 176.300 0.172 0.000 1.168 122 M CA -0.887 54.470 55.300 0.096 0.000 1.044 122 M CB 1.083 33.715 32.600 0.052 0.000 1.506 122 M HN 0.270 nan 8.290 nan 0.000 0.475 123 A N 1.608 124.583 122.820 0.259 0.000 2.425 123 A HA 0.383 4.702 4.320 -0.000 0.000 0.242 123 A C -2.394 175.407 177.584 0.361 0.000 1.077 123 A CA -1.147 51.083 52.037 0.320 0.000 0.781 123 A CB -0.884 18.374 19.000 0.431 0.000 1.020 123 A HN 0.437 nan 8.150 nan 0.000 0.494 124 P HA 0.050 nan 4.420 nan 0.000 0.258 124 P C -0.581 176.847 177.300 0.214 0.000 1.172 124 P CA 1.119 64.312 63.100 0.156 0.000 0.762 124 P CB 0.134 31.883 31.700 0.081 0.000 0.764 125 H N 2.522 121.522 119.070 -0.116 0.000 2.985 125 H HA 0.576 5.131 4.556 -0.000 0.000 0.360 125 H C -1.122 174.058 175.328 -0.248 0.000 1.221 125 H CA -1.177 54.621 56.048 -0.416 0.000 1.121 125 H CB 1.122 30.355 29.762 -0.882 0.000 1.854 125 H HN 0.157 nan 8.280 nan 0.000 0.551 126 I N 2.085 122.482 120.570 -0.288 0.000 2.406 126 I HA 0.150 4.320 4.170 -0.000 0.000 0.290 126 I C -0.341 175.755 176.117 -0.035 0.000 0.999 126 I CA -0.808 60.386 61.300 -0.177 0.000 1.124 126 I CB 1.518 39.416 38.000 -0.169 0.000 1.289 126 I HN 0.385 nan 8.210 nan 0.000 0.441 127 N N 7.587 126.353 118.700 0.110 0.000 2.444 127 N HA 0.468 5.208 4.740 -0.000 0.000 0.271 127 N C -0.716 174.917 175.510 0.206 0.000 1.069 127 N CA -0.021 53.167 53.050 0.230 0.000 0.965 127 N CB 1.815 40.502 38.487 0.333 0.000 1.092 127 N HN 0.440 nan 8.380 nan 0.000 0.476 128 I N 1.020 121.724 120.570 0.224 0.000 2.465 128 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 128 I C 0.024 176.271 176.117 0.216 0.000 1.014 128 I CA -0.532 60.855 61.300 0.146 0.000 1.093 128 I CB 1.802 39.860 38.000 0.095 0.000 1.267 128 I HN 0.182 nan 8.210 nan 0.000 0.431 129 S N 6.074 121.855 115.700 0.135 0.000 2.437 129 S HA 0.547 5.017 4.470 -0.000 0.000 0.305 129 S C -0.698 173.810 174.600 -0.152 0.000 1.109 129 S CA -0.458 57.770 58.200 0.047 0.000 1.099 129 S CB 1.321 64.624 63.200 0.172 0.000 1.004 129 S HN 0.374 nan 8.310 nan 0.000 0.475 130 L N 4.651 125.682 121.223 -0.319 0.000 2.317 130 L HA 0.780 5.120 4.340 -0.000 0.000 0.281 130 L C -1.671 174.897 176.870 -0.504 0.000 1.024 130 L CA -0.099 54.574 54.840 -0.279 0.000 0.810 130 L CB 0.412 42.368 42.059 -0.172 0.000 1.240 130 L HN 0.510 nan 8.230 nan 0.000 0.427 131 F N 3.922 123.870 119.950 -0.004 0.000 2.577 131 F HA 0.941 5.468 4.527 -0.001 0.000 0.318 131 F C 0.267 176.094 175.800 0.045 0.000 1.065 131 F CA 0.096 58.129 58.000 0.054 0.000 0.929 131 F CB 2.104 41.210 39.000 0.177 0.000 1.237 131 F HN 0.808 nan 8.300 nan 0.000 0.468 132 A N 1.428 124.362 122.820 0.190 0.000 2.415 132 A HA 0.586 4.906 4.320 -0.000 0.000 0.294 132 A C -1.388 176.220 177.584 0.040 0.000 1.019 132 A CA -1.167 50.928 52.037 0.096 0.000 0.603 132 A CB 1.143 20.173 19.000 0.049 0.000 1.382 132 A HN 0.851 nan 8.150 nan 0.000 0.483 133 R N 0.149 120.650 120.500 0.001 0.000 2.490 133 R HA 0.516 4.856 4.340 -0.000 0.000 0.280 133 R C 0.842 177.133 176.300 -0.015 0.000 1.077 133 R CA 0.776 56.863 56.100 -0.021 0.000 1.065 133 R CB 0.641 30.910 30.300 -0.051 0.000 1.003 133 R HN 2.589 nan 8.270 nan 0.000 0.470 134 G N 2.635 111.424 108.800 -0.017 0.000 2.199 134 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.254 134 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.254 134 G C 0.016 174.895 174.900 -0.035 0.000 0.982 134 G CA 0.192 45.279 45.100 -0.021 0.000 0.632 134 G HN 0.580 nan 8.290 nan 0.000 0.529 135 I N 1.430 121.978 120.570 -0.036 0.000 2.382 135 I HA 0.287 4.457 4.170 -0.000 0.000 0.285 135 I C 0.836 176.924 176.117 -0.048 0.000 1.007 135 I CA -1.014 60.241 61.300 -0.075 0.000 1.142 135 I CB 1.435 39.369 38.000 -0.110 0.000 1.289 135 I HN -0.096 nan 8.210 nan 0.000 0.453 136 N N 5.124 123.789 118.700 -0.059 0.000 2.188 136 N HA 0.056 4.796 4.740 -0.000 0.000 0.184 136 N C 0.198 175.690 175.510 -0.030 0.000 1.018 136 N CA 1.252 54.281 53.050 -0.035 0.000 0.858 136 N CB 0.604 39.066 38.487 -0.043 0.000 0.989 136 N HN 0.543 nan 8.380 nan 0.000 0.426 137 I N 0.959 121.474 120.570 -0.092 0.000 2.656 137 I HA 0.095 4.265 4.170 -0.000 0.000 0.292 137 I C -0.357 175.602 176.117 -0.263 0.000 1.144 137 I CA -0.925 60.302 61.300 -0.122 0.000 1.038 137 I CB 1.527 39.426 38.000 -0.167 0.000 1.244 137 I HN 0.130 nan 8.210 nan 0.000 0.420 138 H N 6.702 125.537 119.070 -0.391 0.000 3.016 138 H HA 0.169 4.725 4.556 -0.000 0.000 0.345 138 H C -1.317 173.584 175.328 -0.711 0.000 1.066 138 H CA -0.132 55.463 56.048 -0.755 0.000 1.390 138 H CB 0.495 29.390 29.762 -1.444 0.000 1.344 138 H HN 0.495 nan 8.280 nan 0.000 0.605 139 L N 3.064 123.904 121.223 -0.640 0.000 2.325 139 L HA 0.234 4.574 4.340 -0.000 0.000 0.279 139 L C 0.359 177.014 176.870 -0.359 0.000 1.054 139 L CA -0.638 53.834 54.840 -0.612 0.000 0.804 139 L CB 1.014 42.534 42.059 -0.899 0.000 1.200 139 L HN 0.599 nan 8.230 nan 0.000 0.436 140 H N 1.037 120.142 119.070 0.059 0.000 2.469 140 H HA 0.538 5.094 4.556 -0.000 0.000 0.342 140 H C -0.499 175.121 175.328 0.486 0.000 1.115 140 H CA -0.180 56.047 56.048 0.299 0.000 1.204 140 H CB 2.346 32.308 29.762 0.332 0.000 1.492 140 H HN 0.513 nan 8.280 nan 0.000 0.499 141 T N 1.921 116.856 114.554 0.633 0.000 2.762 141 T HA 0.521 4.871 4.350 -0.000 0.000 0.301 141 T C -1.071 173.943 174.700 0.525 0.000 1.299 141 T CA -0.729 61.677 62.100 0.511 0.000 1.005 141 T CB 1.840 70.917 68.868 0.349 0.000 1.377 141 T HN 0.603 nan 8.240 nan 0.000 0.504 142 R N 1.138 121.916 120.500 0.464 0.000 2.686 142 R HA 0.635 4.975 4.340 -0.000 0.000 0.283 142 R C -1.323 174.955 176.300 -0.036 0.000 0.978 142 R CA -0.787 55.455 56.100 0.236 0.000 0.897 142 R CB 2.062 32.526 30.300 0.273 0.000 1.192 142 R HN 0.551 nan 8.270 nan 0.000 0.457 143 L N 3.257 124.242 121.223 -0.397 0.000 2.296 143 L HA 0.517 4.857 4.340 -0.000 0.000 0.286 143 L C -1.457 174.960 176.870 -0.755 0.000 1.023 143 L CA -0.502 53.832 54.840 -0.843 0.000 0.812 143 L CB 0.693 42.105 42.059 -1.079 0.000 1.223 143 L HN 0.599 nan 8.230 nan 0.000 0.421 144 Y N 3.224 123.179 120.300 -0.574 0.000 2.587 144 Y HA 0.532 5.082 4.550 -0.000 0.000 0.337 144 Y C -0.681 174.836 175.900 -0.638 0.000 1.065 144 Y CA -0.375 57.462 58.100 -0.438 0.000 1.126 144 Y CB 1.926 40.308 38.460 -0.131 0.000 1.279 144 Y HN 0.370 nan 8.280 nan 0.000 0.489 145 F N 1.019 120.998 119.950 0.048 0.000 2.436 145 F HA 0.193 4.720 4.527 -0.000 0.000 0.340 145 F C 1.158 177.008 175.800 0.084 0.000 1.113 145 F CA -1.274 56.685 58.000 -0.069 0.000 1.022 145 F CB 0.925 39.748 39.000 -0.296 0.000 1.128 145 F HN 0.586 nan 8.300 nan 0.000 0.466 146 D N 1.071 121.650 120.400 0.298 0.000 2.221 146 D HA -0.238 4.402 4.640 -0.000 0.000 0.204 146 D C 0.989 177.420 176.300 0.218 0.000 0.982 146 D CA 1.603 55.744 54.000 0.235 0.000 0.857 146 D CB -0.445 40.471 40.800 0.195 0.000 0.934 146 D HN 0.625 nan 8.370 nan 0.000 0.475 147 D N 0.020 120.593 120.400 0.288 0.000 2.324 147 D HA -0.084 4.556 4.640 -0.000 0.000 0.235 147 D C 0.287 176.670 176.300 0.138 0.000 1.095 147 D CA 0.135 54.251 54.000 0.193 0.000 0.871 147 D CB -0.312 40.614 40.800 0.209 0.000 0.906 147 D HN 0.284 nan 8.370 nan 0.000 0.522 148 E N -0.003 120.288 120.200 0.152 0.000 2.995 148 E HA 0.296 4.646 4.350 -0.000 0.000 0.203 148 E C 1.188 177.844 176.600 0.093 0.000 0.980 148 E CA -0.212 56.255 56.400 0.111 0.000 1.172 148 E CB 0.945 30.728 29.700 0.139 0.000 1.088 148 E HN 0.257 nan 8.360 nan 0.000 0.463 149 A N 0.911 123.778 122.820 0.078 0.000 1.985 149 A HA -0.352 3.967 4.320 -0.000 0.000 0.223 149 A C 2.177 179.779 177.584 0.030 0.000 1.189 149 A CA 1.979 54.044 52.037 0.047 0.000 0.658 149 A CB -0.316 18.706 19.000 0.038 0.000 0.820 149 A HN 0.268 nan 8.150 nan 0.000 0.464 150 Q N -1.200 118.620 119.800 0.033 0.000 1.993 150 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 150 Q C 2.411 178.425 176.000 0.022 0.000 0.984 150 Q CA 1.853 57.670 55.803 0.022 0.000 0.837 150 Q CB -0.359 28.391 28.738 0.021 0.000 0.902 150 Q HN 0.691 nan 8.270 nan 0.000 0.423 151 A N 0.671 123.514 122.820 0.039 0.000 1.969 151 A HA -0.178 4.141 4.320 -0.000 0.000 0.218 151 A C 1.665 179.271 177.584 0.037 0.000 1.169 151 A CA 1.378 53.444 52.037 0.047 0.000 0.635 151 A CB -0.531 18.512 19.000 0.072 0.000 0.810 151 A HN 0.375 nan 8.150 nan 0.000 0.445 152 N N 0.980 119.698 118.700 0.031 0.000 2.149 152 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 152 N C 1.695 177.158 175.510 -0.078 0.000 1.019 152 N CA 1.650 54.668 53.050 -0.053 0.000 0.857 152 N CB -0.556 37.891 38.487 -0.067 0.000 0.997 152 N HN 0.490 nan 8.380 nan 0.000 0.426 153 A N 0.504 123.302 122.820 -0.038 0.000 2.119 153 A HA -0.003 4.316 4.320 -0.000 0.000 0.216 153 A C 1.789 179.353 177.584 -0.033 0.000 1.152 153 A CA 0.954 52.967 52.037 -0.040 0.000 0.708 153 A CB 0.066 19.052 19.000 -0.023 0.000 0.805 153 A HN 0.006 nan 8.150 nan 0.000 0.460 154 K N -0.744 119.644 120.400 -0.021 0.000 2.393 154 K HA 0.092 4.412 4.320 -0.000 0.000 0.193 154 K C 0.475 177.068 176.600 -0.013 0.000 1.026 154 K CA -0.112 56.168 56.287 -0.012 0.000 1.064 154 K CB -1.185 31.317 32.500 0.002 0.000 0.833 154 K HN 0.453 nan 8.250 nan 0.000 0.521 155 C N 4.504 123.788 119.300 -0.027 0.000 2.648 155 C HA 0.140 4.600 4.460 -0.000 0.000 0.419 155 C C -0.741 174.234 174.990 -0.026 0.000 1.352 155 C CA -1.502 57.508 59.018 -0.013 0.000 1.816 155 C CB 0.450 28.171 27.740 -0.032 0.000 2.598 155 C HN 0.288 nan 8.230 nan 0.000 0.598 156 P HA -0.035 nan 4.420 nan 0.000 0.231 156 P C 1.341 178.622 177.300 -0.032 0.000 1.168 156 P CA 1.062 64.149 63.100 -0.022 0.000 0.779 156 P CB 0.177 31.866 31.700 -0.018 0.000 0.844 157 V N 0.080 119.970 119.914 -0.041 0.000 2.446 157 V HA -0.118 4.002 4.120 -0.000 0.000 0.244 157 V C 2.528 178.626 176.094 0.007 0.000 1.039 157 V CA 1.000 63.266 62.300 -0.057 0.000 1.045 157 V CB -1.046 30.689 31.823 -0.147 0.000 0.681 157 V HN 0.005 nan 8.190 nan 0.000 0.459 158 L N 0.595 121.794 121.223 -0.039 0.000 2.265 158 L HA -0.058 4.281 4.340 -0.000 0.000 0.215 158 L C 1.936 178.775 176.870 -0.052 0.000 1.117 158 L CA 1.700 56.476 54.840 -0.107 0.000 0.782 158 L CB -0.866 40.953 42.059 -0.402 0.000 0.914 158 L HN 0.356 nan 8.230 nan 0.000 0.441 159 N N -1.171 117.506 118.700 -0.039 0.000 2.412 159 N HA 0.006 4.746 4.740 -0.000 0.000 0.184 159 N C 1.641 177.154 175.510 0.004 0.000 1.101 159 N CA 0.248 53.285 53.050 -0.022 0.000 0.881 159 N CB 0.253 38.724 38.487 -0.026 0.000 0.969 159 N HN 0.379 nan 8.380 nan 0.000 0.459 160 L N 0.969 122.206 121.223 0.024 0.000 2.362 160 L HA 0.077 4.417 4.340 -0.000 0.000 0.219 160 L C 0.608 177.519 176.870 0.067 0.000 1.134 160 L CA 0.619 55.487 54.840 0.046 0.000 0.807 160 L CB -0.046 42.047 42.059 0.058 0.000 0.927 160 L HN 0.051 nan 8.230 nan 0.000 0.447 161 I N 0.223 120.834 120.570 0.068 0.000 2.347 161 I HA -0.034 4.136 4.170 -0.000 0.000 0.294 161 I C 1.445 177.573 176.117 0.019 0.000 1.090 161 I CA -0.087 61.246 61.300 0.055 0.000 1.314 161 I CB 0.774 38.801 38.000 0.046 0.000 1.423 161 I HN 0.167 nan 8.210 nan 0.000 0.503 162 E N 4.086 124.297 120.200 0.018 0.000 2.082 162 E HA -0.230 4.120 4.350 -0.000 0.000 0.215 162 E C 0.443 177.041 176.600 -0.004 0.000 1.048 162 E CA 1.494 57.898 56.400 0.007 0.000 0.869 162 E CB 0.125 29.830 29.700 0.009 0.000 0.773 162 E HN 0.573 nan 8.360 nan 0.000 0.466 163 Q N -0.004 119.790 119.800 -0.010 0.000 2.294 163 Q HA 0.099 4.439 4.340 -0.000 0.000 0.257 163 Q C -1.884 174.102 176.000 -0.022 0.000 0.955 163 Q CA -1.563 54.230 55.803 -0.016 0.000 0.936 163 Q CB 1.131 29.857 28.738 -0.020 0.000 1.188 163 Q HN 0.070 nan 8.270 nan 0.000 0.420 164 P HA -0.182 nan 4.420 nan 0.000 0.218 164 P C 0.607 177.888 177.300 -0.030 0.000 1.146 164 P CA 1.298 64.382 63.100 -0.027 0.000 0.813 164 P CB 0.518 32.205 31.700 -0.023 0.000 0.778 165 Q N -1.275 118.508 119.800 -0.030 0.000 2.297 165 Q HA -0.006 4.334 4.340 -0.000 0.000 0.204 165 Q C 2.014 177.989 176.000 -0.042 0.000 0.962 165 Q CA 0.974 56.757 55.803 -0.032 0.000 0.879 165 Q CB -0.503 28.216 28.738 -0.032 0.000 0.947 165 Q HN 0.288 nan 8.270 nan 0.000 0.462 166 R N -0.044 120.428 120.500 -0.047 0.000 2.161 166 R HA 0.120 4.459 4.340 -0.000 0.000 0.213 166 R C 1.926 178.187 176.300 -0.066 0.000 1.055 166 R CA 0.471 56.532 56.100 -0.064 0.000 0.996 166 R CB 0.052 30.312 30.300 -0.067 0.000 0.901 166 R HN 0.206 nan 8.270 nan 0.000 0.456 167 R N 0.729 121.198 120.500 -0.052 0.000 2.115 167 R HA -0.116 4.224 4.340 -0.000 0.000 0.230 167 R C 1.856 178.129 176.300 -0.045 0.000 1.111 167 R CA 1.106 57.172 56.100 -0.057 0.000 0.976 167 R CB -0.053 30.206 30.300 -0.069 0.000 0.870 167 R HN 0.259 nan 8.270 nan 0.000 0.445 168 E N -0.157 120.023 120.200 -0.033 0.000 2.160 168 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 168 E C 1.651 178.262 176.600 0.018 0.000 0.991 168 E CA 1.774 58.168 56.400 -0.009 0.000 0.810 168 E CB 0.069 29.762 29.700 -0.011 0.000 0.742 168 E HN 0.403 nan 8.360 nan 0.000 0.466 169 T N -1.576 112.972 114.554 -0.009 0.000 3.155 169 T HA -0.052 4.298 4.350 -0.000 0.000 0.264 169 T C 1.361 176.126 174.700 0.108 0.000 1.160 169 T CA 0.545 62.641 62.100 -0.008 0.000 1.075 169 T CB -0.072 68.738 68.868 -0.097 0.000 0.921 169 T HN 0.104 nan 8.240 nan 0.000 0.533 170 L N 0.239 121.555 121.223 0.155 0.000 2.766 170 L HA 0.394 4.734 4.340 -0.000 0.000 0.242 170 L C -0.153 176.870 176.870 0.256 0.000 1.136 170 L CA -0.368 54.655 54.840 0.303 0.000 0.933 170 L CB 0.244 42.465 42.059 0.269 0.000 1.241 170 L HN 0.236 nan 8.230 nan 0.000 0.522 171 I N 1.488 122.174 120.570 0.193 0.000 2.291 171 I HA 0.286 4.455 4.170 -0.000 0.000 0.290 171 I C 0.871 177.099 176.117 0.186 0.000 1.050 171 I CA -0.562 60.816 61.300 0.131 0.000 1.245 171 I CB 0.559 38.614 38.000 0.091 0.000 1.405 171 I HN -0.077 nan 8.210 nan 0.000 0.478 172 A N 5.585 128.471 122.820 0.109 0.000 2.477 172 A HA 0.504 4.824 4.320 -0.000 0.000 0.246 172 A C 0.707 178.451 177.584 0.267 0.000 1.078 172 A CA -0.392 51.772 52.037 0.211 0.000 0.770 172 A CB -0.061 18.908 19.000 -0.051 0.000 1.011 172 A HN 0.782 nan 8.150 nan 0.000 0.494 173 K N 2.759 123.318 120.400 0.264 0.000 2.227 173 K HA 0.438 4.758 4.320 -0.000 0.000 0.280 173 K C 0.257 176.987 176.600 0.216 0.000 1.041 173 K CA -0.515 55.903 56.287 0.218 0.000 0.905 173 K CB 0.416 32.989 32.500 0.122 0.000 1.068 173 K HN 0.928 nan 8.250 nan 0.000 0.470 174 R N 1.158 121.749 120.500 0.151 0.000 2.537 174 R HA 0.392 4.732 4.340 -0.000 0.000 0.280 174 R C 0.041 176.248 176.300 -0.156 0.000 1.058 174 R CA 0.631 56.589 56.100 -0.237 0.000 1.057 174 R CB -0.252 29.880 30.300 -0.280 0.000 0.973 174 R HN 1.018 nan 8.270 nan 0.000 0.438 175 C N 0.521 119.698 119.300 -0.205 0.000 3.293 175 C HA 0.604 5.064 4.460 -0.000 0.000 0.362 175 C C -1.409 173.507 174.990 -0.123 0.000 1.539 175 C CA -1.073 57.878 59.018 -0.112 0.000 1.201 175 C CB 1.647 29.354 27.740 -0.055 0.000 1.770 175 C HN 0.832 nan 8.230 nan 0.000 0.440 176 E N 0.114 120.270 120.200 -0.073 0.000 2.234 176 E HA 0.642 4.992 4.350 -0.000 0.000 0.266 176 E C -1.605 174.976 176.600 -0.031 0.000 0.877 176 E CA -0.568 55.798 56.400 -0.057 0.000 0.758 176 E CB 2.474 32.146 29.700 -0.046 0.000 1.170 176 E HN 0.506 nan 8.360 nan 0.000 0.415 177 V N 3.659 123.563 119.914 -0.017 0.000 2.409 177 V HA 0.103 4.223 4.120 -0.000 0.000 0.290 177 V C -0.598 175.504 176.094 0.013 0.000 1.017 177 V CA -0.711 61.589 62.300 -0.001 0.000 0.841 177 V CB 1.311 33.136 31.823 0.004 0.000 1.003 177 V HN 0.806 nan 8.190 nan 0.000 0.426 178 D N 4.668 125.074 120.400 0.011 0.000 2.697 178 D HA -0.219 4.421 4.640 -0.000 0.000 0.235 178 D C 1.337 177.644 176.300 0.013 0.000 1.167 178 D CA 1.329 55.338 54.000 0.014 0.000 0.656 178 D CB -0.899 39.915 40.800 0.023 0.000 1.025 178 D HN 1.323 nan 8.370 nan 0.000 0.419 179 G N -0.220 108.582 108.800 0.004 0.000 2.353 179 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.258 179 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.258 179 G C 0.505 175.408 174.900 0.004 0.000 1.013 179 G CA 1.141 46.242 45.100 0.001 0.000 0.622 179 G HN 0.666 nan 8.290 nan 0.000 0.535 180 K N 2.015 122.426 120.400 0.017 0.000 2.270 180 K HA 0.542 4.861 4.320 -0.000 0.000 0.276 180 K C 0.495 177.098 176.600 0.005 0.000 1.023 180 K CA 0.345 56.651 56.287 0.032 0.000 0.955 180 K CB 0.439 32.979 32.500 0.066 0.000 0.975 180 K HN 0.116 nan 8.250 nan 0.000 0.471 181 T N 2.514 117.068 114.554 -0.001 0.000 2.884 181 T HA 0.560 4.910 4.350 -0.000 0.000 0.298 181 T C -0.447 174.216 174.700 -0.062 0.000 0.998 181 T CA -0.238 61.818 62.100 -0.074 0.000 1.124 181 T CB 1.168 70.003 68.868 -0.056 0.000 0.931 181 T HN 0.675 nan 8.240 nan 0.000 0.531 182 A N 2.403 125.114 122.820 -0.182 0.000 2.566 182 A HA 0.797 5.117 4.320 -0.000 0.000 0.292 182 A C -2.009 175.453 177.584 -0.203 0.000 1.112 182 A CA -0.926 51.065 52.037 -0.078 0.000 0.707 182 A CB 1.343 20.324 19.000 -0.032 0.000 1.302 182 A HN 0.753 nan 8.150 nan 0.000 0.409 183 Y N -0.153 120.188 120.300 0.069 0.000 2.457 183 Y HA 0.634 5.184 4.550 -0.000 0.000 0.343 183 Y C 0.209 176.137 175.900 0.046 0.000 0.994 183 Y CA -0.502 57.653 58.100 0.091 0.000 1.031 183 Y CB 2.018 40.581 38.460 0.172 0.000 1.246 183 Y HN 0.785 nan 8.280 nan 0.000 0.449 184 R N 2.978 123.595 120.500 0.195 0.000 2.346 184 R HA 0.530 4.869 4.340 -0.000 0.000 0.311 184 R C -1.975 174.467 176.300 0.237 0.000 0.983 184 R CA -0.551 55.609 56.100 0.099 0.000 0.880 184 R CB 0.727 31.051 30.300 0.040 0.000 1.100 184 R HN 0.648 nan 8.270 nan 0.000 0.453 185 F N 4.708 124.658 119.950 -0.001 0.000 2.646 185 F HA 0.350 4.877 4.527 -0.000 0.000 0.364 185 F C -1.196 174.693 175.800 0.148 0.000 1.137 185 F CA -1.126 56.933 58.000 0.099 0.000 1.085 185 F CB 0.915 40.032 39.000 0.195 0.000 1.331 185 F HN 0.502 nan 8.300 nan 0.000 0.472 186 D N 5.810 126.075 120.400 -0.226 0.000 2.225 186 D HA 0.395 5.035 4.640 -0.000 0.000 0.249 186 D C -0.044 176.034 176.300 -0.371 0.000 1.052 186 D CA -0.023 53.880 54.000 -0.162 0.000 0.909 186 D CB 2.344 43.186 40.800 0.069 0.000 1.186 186 D HN 0.266 nan 8.370 nan 0.000 0.431 187 I N 1.640 122.135 120.570 -0.125 0.000 2.378 187 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 187 I C 0.359 176.536 176.117 0.099 0.000 0.992 187 I CA -0.493 60.751 61.300 -0.092 0.000 1.154 187 I CB 1.248 39.274 38.000 0.044 0.000 1.315 187 I HN 0.060 nan 8.210 nan 0.000 0.448 188 R N 5.843 126.372 120.500 0.049 0.000 2.275 188 R HA 0.444 4.784 4.340 -0.000 0.000 0.326 188 R C 0.916 177.309 176.300 0.155 0.000 0.973 188 R CA -0.480 55.679 56.100 0.098 0.000 0.854 188 R CB 1.848 32.141 30.300 -0.011 0.000 1.156 188 R HN 0.611 nan 8.270 nan 0.000 0.487 189 I N 1.019 121.709 120.570 0.201 0.000 2.226 189 I HA -0.234 3.935 4.170 -0.000 0.000 0.245 189 I C 1.082 177.316 176.117 0.195 0.000 1.100 189 I CA 1.520 62.964 61.300 0.239 0.000 1.374 189 I CB 0.143 38.203 38.000 0.099 0.000 1.057 189 I HN 0.513 nan 8.210 nan 0.000 0.413 190 Q N -0.418 119.443 119.800 0.101 0.000 2.418 190 Q HA 0.487 4.827 4.340 -0.000 0.000 0.282 190 Q C -0.470 175.540 176.000 0.016 0.000 1.044 190 Q CA -0.012 55.825 55.803 0.056 0.000 0.813 190 Q CB 2.286 31.044 28.738 0.033 0.000 1.428 190 Q HN 0.277 nan 8.270 nan 0.000 0.402 191 G N 1.861 110.660 108.800 -0.001 0.000 2.472 191 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.205 191 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.205 191 G C -1.021 173.857 174.900 -0.038 0.000 1.270 191 G CA -0.283 44.802 45.100 -0.024 0.000 0.974 191 G HN 0.671 nan 8.290 nan 0.000 0.542 192 E N 1.523 121.691 120.200 -0.053 0.000 2.406 192 E HA 0.388 4.738 4.350 -0.000 0.000 0.258 192 E C 1.261 177.814 176.600 -0.078 0.000 1.043 192 E CA 1.275 57.637 56.400 -0.063 0.000 0.929 192 E CB -0.317 29.343 29.700 -0.065 0.000 0.969 192 E HN 2.294 nan 8.360 nan 0.000 0.462 193 G N 4.194 112.950 108.800 -0.074 0.000 2.149 193 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.235 193 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.235 193 G C 0.132 174.973 174.900 -0.098 0.000 1.018 193 G CA 0.392 45.440 45.100 -0.087 0.000 0.728 193 G HN 0.660 nan 8.290 nan 0.000 0.508 194 E N 0.855 121.005 120.200 -0.084 0.000 2.608 194 E HA 0.256 4.606 4.350 -0.000 0.000 0.259 194 E C 0.691 177.171 176.600 -0.201 0.000 0.951 194 E CA 0.617 56.964 56.400 -0.088 0.000 0.945 194 E CB 0.253 29.922 29.700 -0.051 0.000 0.916 194 E HN 0.230 nan 8.360 nan 0.000 0.477 195 T N 3.658 118.026 114.554 -0.310 0.000 2.870 195 T HA 0.090 4.440 4.350 -0.000 0.000 0.300 195 T C -0.052 174.081 174.700 -0.946 0.000 0.989 195 T CA -0.670 61.084 62.100 -0.576 0.000 1.139 195 T CB 0.922 69.454 68.868 -0.560 0.000 0.920 195 T HN 0.274 nan 8.240 nan 0.000 0.537 196 V N 4.177 123.683 119.914 -0.680 0.000 2.763 196 V HA 0.208 4.328 4.120 -0.000 0.000 0.306 196 V C -0.292 175.148 176.094 -1.092 0.000 1.059 196 V CA 0.482 62.361 62.300 -0.702 0.000 1.138 196 V CB -0.076 31.414 31.823 -0.555 0.000 0.940 196 V HN 0.645 nan 8.190 nan 0.000 0.489 197 F N 3.709 123.418 119.950 -0.403 0.000 2.563 197 F HA 0.682 5.209 4.527 -0.000 0.000 0.316 197 F C -0.324 175.297 175.800 -0.299 0.000 1.076 197 F CA -1.008 56.796 58.000 -0.327 0.000 0.921 197 F CB 1.582 40.501 39.000 -0.136 0.000 1.209 197 F HN 0.221 nan 8.300 nan 0.000 0.462 198 F N 0.630 120.776 119.950 0.327 0.000 2.470 198 F HA 0.471 4.998 4.527 -0.001 0.000 0.329 198 F C -0.132 175.729 175.800 0.102 0.000 1.072 198 F CA -1.017 57.124 58.000 0.235 0.000 0.989 198 F CB 1.209 40.415 39.000 0.344 0.000 1.193 198 F HN 0.251 nan 8.300 nan 0.000 0.481 199 D N 1.460 122.042 120.400 0.302 0.000 2.505 199 D HA 0.582 5.222 4.640 -0.000 0.000 0.249 199 D C -1.144 175.190 176.300 0.056 0.000 1.082 199 D CA -0.134 53.882 54.000 0.027 0.000 0.839 199 D CB 1.172 41.997 40.800 0.043 0.000 1.317 199 D HN 0.285 nan 8.370 nan 0.000 0.497 200 F N 0.000 119.941 119.950 -0.015 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 -0.062 0.000 1.383 200 F CB 0.000 38.922 39.000 -0.131 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574