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 1tph_1_2 DATA FIRST_RESID 4 DATA SEQUENCE RKFFVGGNWK MNGDKKSLGE LIHTLNGAKL SADTEVVCGA PSIYLDFARQ DATA SEQUENCE KLDAKIGVAA QNCYKVPKGA FTGEISPAMI KDIGAAWVIL GHSERRHVFG DATA SEQUENCE ESDELIGQKV AHALAEGLGV IACIGEKLDE REAGITEKVV FEQTKAIADN DATA SEQUENCE VKDWSKVVLA YEPVWAIGTG KTATPQQAQE VHEKLRGWLK THVSDAVAQS DATA SEQUENCE TRIIYGGSVT GGNCKELASQ HDVDGFLVGG ASLKPEFVDI INAKH 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.378 176.300 0.130 0.000 0.893 4 R CA 0.000 56.156 56.100 0.093 0.000 0.921 4 R CB 0.000 30.354 30.300 0.090 0.000 0.687 5 K N 3.283 123.768 120.400 0.142 0.000 2.379 5 K HA 0.129 4.449 4.320 -0.001 0.000 0.284 5 K C -0.446 176.297 176.600 0.238 0.000 1.044 5 K CA -0.228 56.167 56.287 0.180 0.000 0.974 5 K CB 0.389 32.990 32.500 0.168 0.000 0.962 5 K HN 0.374 nan 8.250 nan 0.000 0.474 6 F N 5.290 125.290 119.950 0.083 0.000 2.608 6 F HA 0.091 4.617 4.527 -0.001 0.000 0.380 6 F C -0.626 175.240 175.800 0.111 0.000 1.083 6 F CA 0.308 58.350 58.000 0.070 0.000 1.266 6 F CB 0.154 39.174 39.000 0.033 0.000 1.076 6 F HN 0.472 nan 8.300 nan 0.000 0.574 7 F N 6.397 126.040 119.950 -0.511 0.000 2.507 7 F HA 0.625 5.152 4.527 -0.001 0.000 0.325 7 F C -1.563 173.928 175.800 -0.513 0.000 1.116 7 F CA -0.922 56.845 58.000 -0.389 0.000 0.930 7 F CB 1.273 40.113 39.000 -0.267 0.000 1.146 7 F HN 0.110 nan 8.300 nan 0.000 0.447 8 V N 5.605 125.136 119.914 -0.638 0.000 2.409 8 V HA 0.647 4.766 4.120 -0.001 0.000 0.290 8 V C 0.131 175.972 176.094 -0.421 0.000 1.017 8 V CA -0.648 61.437 62.300 -0.357 0.000 0.841 8 V CB 1.205 32.911 31.823 -0.195 0.000 1.003 8 V HN 0.988 nan 8.190 nan 0.000 0.426 9 G N 2.544 111.245 108.800 -0.164 0.000 2.388 9 G HA2 0.637 4.597 3.960 -0.001 0.000 0.330 9 G HA3 0.637 4.597 3.960 -0.001 0.000 0.330 9 G C -0.098 174.866 174.900 0.106 0.000 1.142 9 G CA -0.536 44.502 45.100 -0.103 0.000 0.908 9 G HN 0.967 nan 8.290 nan 0.000 0.473 10 G N 0.503 109.306 108.800 0.004 0.000 2.437 10 G HA2 0.392 4.351 3.960 -0.001 0.000 0.315 10 G HA3 0.392 4.351 3.960 -0.001 0.000 0.315 10 G C -0.610 174.115 174.900 -0.291 0.000 1.210 10 G CA -0.600 44.360 45.100 -0.234 0.000 0.943 10 G HN 0.546 nan 8.290 nan 0.000 0.471 11 N N 2.525 121.142 118.700 -0.139 0.000 2.527 11 N HA 0.129 4.869 4.740 -0.001 0.000 0.236 11 N C 0.625 176.158 175.510 0.038 0.000 0.999 11 N CA -1.149 51.832 53.050 -0.116 0.000 0.935 11 N CB 0.483 38.931 38.487 -0.065 0.000 1.132 11 N HN 0.507 nan 8.380 nan 0.000 0.511 12 W N 3.587 124.813 121.300 -0.122 0.000 2.611 12 W HA 0.078 4.738 4.660 -0.000 0.000 0.251 12 W C 1.096 177.569 176.519 -0.078 0.000 1.265 12 W CA -0.267 57.014 57.345 -0.108 0.000 1.295 12 W CB -0.769 28.645 29.460 -0.078 0.000 1.129 12 W HN 0.541 nan 8.180 nan 0.000 0.630 13 K N -1.225 119.241 120.400 0.111 0.000 1.987 13 K HA -0.334 3.986 4.320 -0.001 0.000 0.206 13 K C 0.433 177.077 176.600 0.073 0.000 1.587 13 K CA 1.505 57.807 56.287 0.024 0.000 0.589 13 K CB -1.474 31.020 32.500 -0.010 0.000 0.682 13 K HN 0.030 nan 8.250 nan 0.000 0.876 14 M N 2.521 122.154 119.600 0.055 0.000 3.347 14 M HA 0.143 4.622 4.480 -0.001 0.000 0.260 14 M C -1.201 175.139 176.300 0.067 0.000 1.362 14 M CA -0.028 55.313 55.300 0.069 0.000 1.497 14 M CB -0.241 32.390 32.600 0.053 0.000 1.080 14 M HN 0.294 nan 8.290 nan 0.000 0.592 15 N N 1.273 120.023 118.700 0.082 0.000 2.329 15 N HA 0.768 5.508 4.740 -0.001 0.000 0.282 15 N C -0.711 174.802 175.510 0.005 0.000 1.198 15 N CA -0.020 53.046 53.050 0.026 0.000 0.790 15 N CB 2.275 40.748 38.487 -0.023 0.000 1.579 15 N HN 0.646 nan 8.380 nan 0.000 0.475 16 G N 0.956 109.716 108.800 -0.066 0.000 2.619 16 G HA2 0.019 3.979 3.960 -0.001 0.000 0.686 16 G HA3 0.019 3.979 3.960 -0.001 0.000 0.686 16 G C -1.720 173.073 174.900 -0.179 0.000 1.256 16 G CA -0.532 44.460 45.100 -0.179 0.000 0.826 16 G HN 0.865 nan 8.290 nan 0.000 0.619 17 D N -1.218 118.976 120.400 -0.343 0.000 2.610 17 D HA 0.574 5.213 4.640 -0.001 0.000 0.271 17 D C 1.051 176.981 176.300 -0.616 0.000 1.174 17 D CA -0.807 52.982 54.000 -0.353 0.000 0.949 17 D CB 0.828 41.557 40.800 -0.119 0.000 1.430 17 D HN 0.469 nan 8.370 nan 0.000 0.467 18 K N -0.525 119.540 120.400 -0.558 0.000 2.097 18 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 18 K C 1.677 178.106 176.600 -0.285 0.000 1.049 18 K CA 0.949 56.841 56.287 -0.659 0.000 0.933 18 K CB 0.017 32.166 32.500 -0.586 0.000 0.717 18 K HN 0.342 nan 8.250 nan 0.000 0.442 19 K N 0.839 121.125 120.400 -0.190 0.000 1.984 19 K HA -0.130 4.190 4.320 -0.001 0.000 0.209 19 K C 2.248 178.791 176.600 -0.096 0.000 1.046 19 K CA 1.951 58.179 56.287 -0.098 0.000 0.934 19 K CB -0.086 32.363 32.500 -0.086 0.000 0.717 19 K HN 0.149 nan 8.250 nan 0.000 0.438 20 S N 0.793 116.407 115.700 -0.143 0.000 2.406 20 S HA -0.063 4.407 4.470 -0.001 0.000 0.228 20 S C 2.147 176.630 174.600 -0.195 0.000 1.020 20 S CA 0.650 58.757 58.200 -0.154 0.000 0.965 20 S CB -0.400 62.701 63.200 -0.165 0.000 0.798 20 S HN 0.295 nan 8.310 nan 0.000 0.488 21 L N 1.150 122.234 121.223 -0.231 0.000 2.179 21 L HA 0.131 4.471 4.340 -0.001 0.000 0.208 21 L C 2.921 179.784 176.870 -0.011 0.000 1.096 21 L CA 0.894 55.591 54.840 -0.239 0.000 0.779 21 L CB -1.104 40.790 42.059 -0.275 0.000 0.922 21 L HN 0.526 nan 8.230 nan 0.000 0.443 22 G N -0.252 108.617 108.800 0.114 0.000 2.421 22 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.216 22 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.216 22 G C 1.420 176.353 174.900 0.054 0.000 1.171 22 G CA 0.655 45.855 45.100 0.166 0.000 0.775 22 G HN 0.388 nan 8.290 nan 0.000 0.543 23 E N -0.121 120.082 120.200 0.005 0.000 2.049 23 E HA -0.181 4.168 4.350 -0.001 0.000 0.198 23 E C 2.442 179.060 176.600 0.030 0.000 1.007 23 E CA 1.298 57.703 56.400 0.008 0.000 0.809 23 E CB -0.254 29.427 29.700 -0.031 0.000 0.749 23 E HN 0.286 nan 8.360 nan 0.000 0.450 24 L N 1.152 122.347 121.223 -0.047 0.000 2.042 24 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 24 L C 2.249 179.135 176.870 0.026 0.000 1.076 24 L CA 1.578 56.378 54.840 -0.067 0.000 0.749 24 L CB -0.433 41.468 42.059 -0.263 0.000 0.893 24 L HN 0.254 nan 8.230 nan 0.000 0.432 25 I N -1.402 119.195 120.570 0.045 0.000 2.252 25 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 25 I C 2.445 178.628 176.117 0.109 0.000 1.102 25 I CA 1.268 62.631 61.300 0.105 0.000 1.385 25 I CB -0.361 37.686 38.000 0.078 0.000 1.064 25 I HN 0.401 nan 8.210 nan 0.000 0.414 26 H N 0.634 119.707 119.070 0.005 0.000 2.387 26 H HA -0.155 4.401 4.556 -0.001 0.000 0.299 26 H C 2.231 177.567 175.328 0.013 0.000 1.090 26 H CA 2.085 58.135 56.048 0.004 0.000 1.332 26 H CB -0.166 29.596 29.762 -0.001 0.000 1.386 26 H HN 0.129 nan 8.280 nan 0.000 0.516 27 T N 0.436 115.021 114.554 0.051 0.000 2.777 27 T HA -0.087 4.262 4.350 -0.001 0.000 0.266 27 T C 2.249 176.944 174.700 -0.009 0.000 1.040 27 T CA 1.316 63.415 62.100 -0.002 0.000 1.141 27 T CB -0.225 68.666 68.868 0.039 0.000 0.868 27 T HN 0.234 nan 8.240 nan 0.000 0.444 28 L N 0.985 122.234 121.223 0.044 0.000 2.056 28 L HA -0.072 4.267 4.340 -0.001 0.000 0.207 28 L C 2.520 179.392 176.870 0.003 0.000 1.078 28 L CA 0.909 55.785 54.840 0.060 0.000 0.749 28 L CB -0.556 41.592 42.059 0.148 0.000 0.901 28 L HN 0.186 nan 8.230 nan 0.000 0.433 29 N N 0.405 119.094 118.700 -0.018 0.000 2.223 29 N HA -0.125 4.614 4.740 -0.001 0.000 0.185 29 N C 1.722 177.178 175.510 -0.090 0.000 1.016 29 N CA 1.533 54.555 53.050 -0.046 0.000 0.863 29 N CB -0.398 38.061 38.487 -0.046 0.000 0.983 29 N HN 0.339 nan 8.380 nan 0.000 0.429 30 G N -0.757 107.954 108.800 -0.148 0.000 2.838 30 G HA2 0.324 4.283 3.960 -0.001 0.000 0.210 30 G HA3 0.324 4.283 3.960 -0.001 0.000 0.210 30 G C 0.457 175.306 174.900 -0.085 0.000 1.153 30 G CA 0.351 45.363 45.100 -0.146 0.000 0.778 30 G HN 0.440 nan 8.290 nan 0.000 0.539 31 A N 0.264 123.046 122.820 -0.063 0.000 2.346 31 A HA 0.538 4.858 4.320 -0.001 0.000 0.252 31 A C 0.516 178.075 177.584 -0.042 0.000 1.089 31 A CA -0.366 51.645 52.037 -0.043 0.000 0.797 31 A CB 0.493 19.475 19.000 -0.030 0.000 1.047 31 A HN 0.089 nan 8.150 nan 0.000 0.494 32 K N 2.296 122.673 120.400 -0.038 0.000 2.266 32 K HA 0.402 4.722 4.320 -0.001 0.000 0.274 32 K C -1.418 175.148 176.600 -0.055 0.000 1.090 32 K CA 0.087 56.351 56.287 -0.038 0.000 0.925 32 K CB -0.271 32.213 32.500 -0.026 0.000 1.225 32 K HN 0.609 nan 8.250 nan 0.000 0.458 33 L N 2.271 123.455 121.223 -0.064 0.000 2.309 33 L HA 0.237 4.576 4.340 -0.001 0.000 0.282 33 L C 0.723 177.530 176.870 -0.105 0.000 1.036 33 L CA -0.875 53.907 54.840 -0.096 0.000 0.806 33 L CB 1.638 43.640 42.059 -0.094 0.000 1.220 33 L HN 0.549 nan 8.230 nan 0.000 0.429 34 S N 1.574 117.171 115.700 -0.171 0.000 2.575 34 S HA 0.067 4.537 4.470 -0.001 0.000 0.295 34 S C 1.242 175.775 174.600 -0.111 0.000 1.267 34 S CA 0.098 58.162 58.200 -0.227 0.000 1.074 34 S CB 0.881 63.762 63.200 -0.532 0.000 0.829 34 S HN 0.732 nan 8.310 nan 0.000 0.497 35 A N 4.360 127.153 122.820 -0.046 0.000 2.125 35 A HA -0.042 4.277 4.320 -0.001 0.000 0.219 35 A C 1.526 179.122 177.584 0.020 0.000 1.156 35 A CA 1.340 53.374 52.037 -0.004 0.000 0.671 35 A CB -0.234 18.778 19.000 0.020 0.000 0.794 35 A HN 0.897 nan 8.150 nan 0.000 0.459 36 D N -0.215 120.202 120.400 0.028 0.000 2.328 36 D HA 0.044 4.683 4.640 -0.001 0.000 0.226 36 D C -0.270 176.093 176.300 0.105 0.000 1.066 36 D CA 0.560 54.610 54.000 0.084 0.000 0.861 36 D CB 0.211 41.106 40.800 0.158 0.000 0.912 36 D HN 0.245 nan 8.370 nan 0.000 0.521 37 T N 0.589 115.177 114.554 0.057 0.000 2.807 37 T HA 0.200 4.549 4.350 -0.001 0.000 0.279 37 T C -0.170 174.527 174.700 -0.005 0.000 0.993 37 T CA -0.645 61.509 62.100 0.089 0.000 0.970 37 T CB 2.703 71.615 68.868 0.074 0.000 0.950 37 T HN -0.078 nan 8.240 nan 0.000 0.441 38 E N 2.914 123.095 120.200 -0.031 0.000 2.152 38 E HA 0.422 4.772 4.350 -0.001 0.000 0.285 38 E C -0.976 175.381 176.600 -0.405 0.000 1.043 38 E CA -0.498 55.835 56.400 -0.112 0.000 0.839 38 E CB 0.517 30.247 29.700 0.050 0.000 1.069 38 E HN 0.306 nan 8.360 nan 0.000 0.399 39 V N 4.990 124.714 119.914 -0.316 0.000 2.483 39 V HA 0.420 4.539 4.120 -0.001 0.000 0.295 39 V C -0.300 175.585 176.094 -0.348 0.000 1.035 39 V CA -0.735 61.346 62.300 -0.365 0.000 0.896 39 V CB 1.710 33.414 31.823 -0.199 0.000 0.986 39 V HN 0.474 nan 8.190 nan 0.000 0.447 40 V N 2.983 122.639 119.914 -0.429 0.000 2.760 40 V HA 0.414 4.534 4.120 -0.001 0.000 0.309 40 V C -0.593 175.355 176.094 -0.243 0.000 1.077 40 V CA -0.502 61.594 62.300 -0.339 0.000 0.910 40 V CB 2.145 33.618 31.823 -0.583 0.000 1.008 40 V HN 0.971 nan 8.190 nan 0.000 0.424 41 C N 3.405 122.541 119.300 -0.274 0.000 2.298 41 C HA 0.731 5.190 4.460 -0.001 0.000 0.323 41 C C 0.931 175.520 174.990 -0.669 0.000 1.284 41 C CA -0.757 57.929 59.018 -0.553 0.000 1.577 41 C CB 0.478 27.829 27.740 -0.648 0.000 2.249 41 C HN 1.082 nan 8.230 nan 0.000 0.497 42 G N 2.619 110.971 108.800 -0.747 0.000 2.404 42 G HA2 0.572 4.531 3.960 -0.001 0.000 0.316 42 G HA3 0.572 4.531 3.960 -0.001 0.000 0.316 42 G C -0.050 174.512 174.900 -0.565 0.000 1.074 42 G CA 0.046 44.864 45.100 -0.469 0.000 0.989 42 G HN 1.089 nan 8.290 nan 0.000 0.430 43 A N 4.572 127.164 122.820 -0.380 0.000 2.282 43 A HA 0.900 5.219 4.320 -0.001 0.000 0.319 43 A C -2.416 175.241 177.584 0.122 0.000 1.121 43 A CA -1.623 50.395 52.037 -0.033 0.000 0.836 43 A CB 1.149 20.203 19.000 0.090 0.000 1.146 43 A HN 0.481 nan 8.150 nan 0.000 0.494 44 P HA 0.021 nan 4.420 nan 0.000 0.267 44 P C 1.014 178.379 177.300 0.109 0.000 1.200 44 P CA 0.613 63.818 63.100 0.175 0.000 0.772 44 P CB 0.733 32.596 31.700 0.273 0.000 0.855 45 S N 2.895 118.608 115.700 0.022 0.000 2.383 45 S HA -0.190 4.279 4.470 -0.001 0.000 0.229 45 S C 1.732 176.307 174.600 -0.041 0.000 1.030 45 S CA 1.242 59.440 58.200 -0.004 0.000 1.002 45 S CB -1.242 61.942 63.200 -0.027 0.000 0.829 45 S HN 0.406 nan 8.310 nan 0.000 0.467 46 I N -0.576 119.906 120.570 -0.148 0.000 2.567 46 I HA -0.124 4.045 4.170 -0.001 0.000 0.257 46 I C 1.174 177.089 176.117 -0.336 0.000 1.184 46 I CA 1.314 62.425 61.300 -0.316 0.000 1.451 46 I CB -0.494 37.162 38.000 -0.573 0.000 1.089 46 I HN 0.309 nan 8.210 nan 0.000 0.441 47 Y N -0.122 120.235 120.300 0.095 0.000 2.584 47 Y HA 0.280 4.829 4.550 -0.002 0.000 0.254 47 Y C 1.801 177.836 175.900 0.226 0.000 1.177 47 Y CA -0.356 57.852 58.100 0.180 0.000 1.216 47 Y CB -0.322 38.270 38.460 0.220 0.000 1.172 47 Y HN -0.005 nan 8.280 nan 0.000 0.529 48 L N -0.254 121.107 121.223 0.230 0.000 2.046 48 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 48 L C 2.260 179.230 176.870 0.167 0.000 1.077 48 L CA 1.756 56.695 54.840 0.166 0.000 0.747 48 L CB -0.180 41.932 42.059 0.087 0.000 0.896 48 L HN 0.176 nan 8.230 nan 0.000 0.432 49 D N -0.147 120.354 120.400 0.168 0.000 2.097 49 D HA -0.257 4.383 4.640 -0.001 0.000 0.195 49 D C 2.029 178.447 176.300 0.197 0.000 0.989 49 D CA 1.183 55.272 54.000 0.148 0.000 0.827 49 D CB -0.095 40.782 40.800 0.127 0.000 0.966 49 D HN 0.177 nan 8.370 nan 0.000 0.456 50 F N 1.397 121.424 119.950 0.127 0.000 2.043 50 F HA -0.222 4.305 4.527 -0.000 0.000 0.297 50 F C 2.190 178.072 175.800 0.136 0.000 1.121 50 F CA 2.337 60.422 58.000 0.143 0.000 1.199 50 F CB -0.855 38.274 39.000 0.214 0.000 0.968 50 F HN 0.019 nan 8.300 nan 0.000 0.478 51 A N 0.275 123.199 122.820 0.175 0.000 1.865 51 A HA -0.255 4.065 4.320 -0.001 0.000 0.217 51 A C 2.241 179.819 177.584 -0.010 0.000 1.191 51 A CA 2.091 54.170 52.037 0.070 0.000 0.623 51 A CB -0.919 18.227 19.000 0.242 0.000 0.826 51 A HN 0.432 nan 8.150 nan 0.000 0.444 52 R N 0.041 120.559 120.500 0.030 0.000 2.120 52 R HA -0.130 4.209 4.340 -0.001 0.000 0.234 52 R C 2.166 178.457 176.300 -0.015 0.000 1.123 52 R CA 2.120 58.228 56.100 0.014 0.000 0.975 52 R CB -0.593 29.726 30.300 0.031 0.000 0.866 52 R HN 0.717 nan 8.270 nan 0.000 0.446 53 Q N -0.514 119.264 119.800 -0.037 0.000 2.172 53 Q HA -0.061 4.278 4.340 -0.001 0.000 0.200 53 Q C 1.646 177.589 176.000 -0.096 0.000 0.964 53 Q CA 1.453 57.227 55.803 -0.049 0.000 0.855 53 Q CB 0.113 28.832 28.738 -0.033 0.000 0.918 53 Q HN 0.301 nan 8.270 nan 0.000 0.444 54 K N -0.185 120.105 120.400 -0.184 0.000 2.308 54 K HA 0.145 4.464 4.320 -0.001 0.000 0.197 54 K C 0.287 176.838 176.600 -0.081 0.000 1.049 54 K CA -0.018 56.160 56.287 -0.183 0.000 0.991 54 K CB 0.431 32.710 32.500 -0.368 0.000 0.836 54 K HN 0.094 nan 8.250 nan 0.000 0.500 55 L N 2.434 123.628 121.223 -0.049 0.000 2.397 55 L HA 0.034 4.374 4.340 -0.001 0.000 0.271 55 L C 0.105 176.978 176.870 0.004 0.000 1.148 55 L CA -0.403 54.440 54.840 0.004 0.000 0.825 55 L CB 0.454 42.531 42.059 0.031 0.000 1.117 55 L HN 0.083 nan 8.230 nan 0.000 0.456 56 D N 1.502 121.908 120.400 0.010 0.000 2.443 56 D HA -0.019 4.621 4.640 -0.001 0.000 0.234 56 D C 0.777 177.084 176.300 0.012 0.000 1.172 56 D CA 0.436 54.440 54.000 0.007 0.000 0.878 56 D CB 1.099 41.901 40.800 0.004 0.000 1.204 56 D HN 0.654 nan 8.370 nan 0.000 0.453 57 A N 2.722 125.549 122.820 0.012 0.000 1.972 57 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 57 A C 1.804 179.402 177.584 0.023 0.000 1.169 57 A CA 1.668 53.715 52.037 0.017 0.000 0.635 57 A CB -0.467 18.542 19.000 0.015 0.000 0.810 57 A HN 0.690 nan 8.150 nan 0.000 0.446 58 K N -0.437 119.973 120.400 0.018 0.000 2.362 58 K HA 0.041 4.360 4.320 -0.001 0.000 0.200 58 K C 0.045 176.655 176.600 0.017 0.000 1.046 58 K CA 0.662 56.960 56.287 0.018 0.000 0.952 58 K CB -0.334 32.170 32.500 0.007 0.000 0.753 58 K HN 0.447 nan 8.250 nan 0.000 0.466 59 I N 2.478 123.057 120.570 0.015 0.000 2.304 59 I HA 0.193 4.363 4.170 -0.001 0.000 0.291 59 I C 0.556 176.689 176.117 0.028 0.000 1.018 59 I CA -0.814 60.491 61.300 0.008 0.000 1.260 59 I CB 1.562 39.572 38.000 0.017 0.000 1.390 59 I HN 0.133 nan 8.210 nan 0.000 0.475 60 G N 5.355 114.178 108.800 0.039 0.000 2.537 60 G HA2 0.526 4.485 3.960 -0.001 0.000 0.273 60 G HA3 0.526 4.485 3.960 -0.001 0.000 0.273 60 G C -0.579 174.355 174.900 0.056 0.000 1.189 60 G CA -0.274 44.897 45.100 0.118 0.000 0.881 60 G HN 0.361 nan 8.290 nan 0.000 0.535 61 V N 0.004 119.985 119.914 0.111 0.000 2.680 61 V HA 0.776 4.895 4.120 -0.001 0.000 0.309 61 V C 0.247 176.408 176.094 0.112 0.000 1.052 61 V CA -0.566 61.751 62.300 0.029 0.000 0.908 61 V CB 1.485 33.312 31.823 0.008 0.000 1.001 61 V HN 1.174 nan 8.190 nan 0.000 0.431 62 A N 2.866 125.691 122.820 0.008 0.000 2.435 62 A HA 0.965 5.285 4.320 -0.001 0.000 0.304 62 A C -0.199 177.381 177.584 -0.006 0.000 1.064 62 A CA -0.287 51.795 52.037 0.075 0.000 0.727 62 A CB 1.689 20.722 19.000 0.055 0.000 1.284 62 A HN 1.351 nan 8.150 nan 0.000 0.415 63 A N 0.455 123.297 122.820 0.036 0.000 2.286 63 A HA 0.543 4.863 4.320 -0.001 0.000 0.286 63 A C 0.508 178.089 177.584 -0.005 0.000 1.097 63 A CA -0.327 51.715 52.037 0.009 0.000 0.821 63 A CB 0.346 19.359 19.000 0.021 0.000 1.076 63 A HN 0.871 nan 8.150 nan 0.000 0.490 64 Q N -0.318 119.469 119.800 -0.023 0.000 2.425 64 Q HA 0.091 4.431 4.340 -0.001 0.000 0.204 64 Q C -0.301 175.683 176.000 -0.028 0.000 0.933 64 Q CA 0.332 56.111 55.803 -0.040 0.000 0.939 64 Q CB 0.188 28.890 28.738 -0.061 0.000 1.044 64 Q HN 0.711 nan 8.270 nan 0.000 0.513 65 N N -0.882 117.809 118.700 -0.015 0.000 3.545 65 N HA 0.233 4.972 4.740 -0.001 0.000 0.227 65 N C -1.967 173.547 175.510 0.006 0.000 1.380 65 N CA -0.565 52.480 53.050 -0.008 0.000 0.892 65 N CB 1.165 39.630 38.487 -0.037 0.000 1.441 65 N HN 0.122 nan 8.380 nan 0.000 0.497 66 C N -0.731 118.583 119.300 0.023 0.000 3.321 66 C HA 0.757 5.217 4.460 -0.001 0.000 0.329 66 C C -1.192 173.854 174.990 0.093 0.000 1.394 66 C CA -0.964 58.083 59.018 0.048 0.000 1.291 66 C CB 0.325 28.084 27.740 0.033 0.000 1.606 66 C HN 0.700 nan 8.230 nan 0.000 0.463 67 Y N 1.468 121.736 120.300 -0.053 0.000 2.565 67 Y HA 0.600 5.150 4.550 -0.001 0.000 0.325 67 Y C 1.477 177.331 175.900 -0.077 0.000 1.221 67 Y CA -0.479 57.550 58.100 -0.118 0.000 1.316 67 Y CB 1.330 39.664 38.460 -0.210 0.000 1.404 67 Y HN 0.860 nan 8.280 nan 0.000 0.527 68 K N 0.660 120.480 120.400 -0.967 0.000 2.410 68 K HA 0.386 4.706 4.320 -0.001 0.000 0.200 68 K C -1.008 175.099 176.600 -0.822 0.000 1.023 68 K CA 0.284 56.162 56.287 -0.681 0.000 1.149 68 K CB -0.280 31.765 32.500 -0.757 0.000 0.859 68 K HN 0.261 nan 8.250 nan 0.000 0.514 69 V N -4.010 115.542 119.914 -0.604 0.000 3.130 69 V HA 0.398 4.518 4.120 -0.001 0.000 0.310 69 V C -2.536 173.502 176.094 -0.093 0.000 1.158 69 V CA -2.220 59.764 62.300 -0.527 0.000 1.029 69 V CB 1.962 33.641 31.823 -0.242 0.000 1.057 69 V HN -0.229 nan 8.190 nan 0.000 0.436 70 P HA 0.069 nan 4.420 nan 0.000 0.220 70 P C -0.139 177.234 177.300 0.121 0.000 1.152 70 P CA 1.221 64.417 63.100 0.161 0.000 0.812 70 P CB 0.092 31.875 31.700 0.138 0.000 0.792 71 K N -3.218 117.255 120.400 0.122 0.000 2.578 71 K HA 0.662 4.982 4.320 -0.001 0.000 0.287 71 K C -0.744 175.988 176.600 0.220 0.000 1.010 71 K CA -0.814 55.559 56.287 0.144 0.000 0.889 71 K CB 1.290 33.846 32.500 0.094 0.000 1.514 71 K HN 0.047 nan 8.250 nan 0.000 0.424 72 G N -0.574 108.352 108.800 0.210 0.000 2.362 72 G HA2 0.350 4.310 3.960 -0.001 0.000 0.288 72 G HA3 0.350 4.310 3.960 -0.001 0.000 0.288 72 G C -1.571 173.348 174.900 0.031 0.000 1.305 72 G CA -0.478 44.737 45.100 0.191 0.000 0.910 72 G HN 0.861 nan 8.290 nan 0.000 0.518 73 A N -0.064 122.543 122.820 -0.355 0.000 3.056 73 A HA 0.685 5.005 4.320 -0.001 0.000 0.274 73 A C -0.681 176.342 177.584 -0.935 0.000 1.661 73 A CA -0.059 51.673 52.037 -0.508 0.000 1.363 73 A CB -1.118 17.618 19.000 -0.440 0.000 1.139 73 A HN 0.985 nan 8.150 nan 0.000 0.598 74 F N 0.624 120.518 119.950 -0.094 0.000 2.710 74 F HA 0.199 4.725 4.527 -0.001 0.000 0.345 74 F C 0.659 176.365 175.800 -0.156 0.000 1.362 74 F CA -0.535 57.353 58.000 -0.186 0.000 1.175 74 F CB 0.759 39.560 39.000 -0.333 0.000 1.561 74 F HN 0.183 nan 8.300 nan 0.000 0.593 75 T N 1.100 115.632 114.554 -0.037 0.000 2.905 75 T HA 0.319 4.669 4.350 -0.001 0.000 0.299 75 T C 1.215 175.895 174.700 -0.034 0.000 1.024 75 T CA 1.673 63.751 62.100 -0.037 0.000 1.151 75 T CB 0.500 69.337 68.868 -0.051 0.000 0.987 75 T HN 1.012 nan 8.240 nan 0.000 0.535 76 G N 2.605 111.385 108.800 -0.033 0.000 2.199 76 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.254 76 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.254 76 G C -0.005 174.860 174.900 -0.057 0.000 0.982 76 G CA -0.197 44.874 45.100 -0.048 0.000 0.632 76 G HN 0.628 nan 8.290 nan 0.000 0.529 77 E N 0.254 120.427 120.200 -0.046 0.000 2.222 77 E HA 0.735 5.085 4.350 -0.001 0.000 0.267 77 E C 0.721 177.325 176.600 0.006 0.000 0.963 77 E CA -0.448 55.924 56.400 -0.047 0.000 0.837 77 E CB 1.926 31.547 29.700 -0.132 0.000 1.183 77 E HN 0.826 nan 8.360 nan 0.000 0.403 78 I N -2.280 118.306 120.570 0.026 0.000 2.892 78 I HA 0.637 4.806 4.170 -0.001 0.000 0.306 78 I C -0.200 175.962 176.117 0.074 0.000 1.078 78 I CA -0.854 60.471 61.300 0.042 0.000 1.032 78 I CB 2.270 40.283 38.000 0.021 0.000 1.229 78 I HN 0.405 nan 8.210 nan 0.000 0.435 79 S N 2.143 117.887 115.700 0.074 0.000 2.689 79 S HA 0.654 5.123 4.470 -0.001 0.000 0.306 79 S C -2.277 172.351 174.600 0.046 0.000 1.104 79 S CA -1.457 56.799 58.200 0.093 0.000 0.973 79 S CB 1.739 65.016 63.200 0.129 0.000 1.121 79 S HN 0.551 nan 8.310 nan 0.000 0.523 80 P HA -0.094 nan 4.420 nan 0.000 0.216 80 P C 1.537 178.808 177.300 -0.049 0.000 1.153 80 P CA 2.146 65.209 63.100 -0.062 0.000 0.858 80 P CB -0.262 31.318 31.700 -0.199 0.000 0.789 81 A N -1.292 121.518 122.820 -0.017 0.000 1.972 81 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 81 A C 2.152 179.737 177.584 0.002 0.000 1.169 81 A CA 1.905 53.937 52.037 -0.008 0.000 0.635 81 A CB -1.353 17.660 19.000 0.023 0.000 0.810 81 A HN 0.148 nan 8.150 nan 0.000 0.446 82 M N -1.091 118.519 119.600 0.015 0.000 2.193 82 M HA 0.032 4.512 4.480 -0.001 0.000 0.265 82 M C 2.003 178.309 176.300 0.009 0.000 1.071 82 M CA 1.176 56.485 55.300 0.016 0.000 1.140 82 M CB -0.402 32.212 32.600 0.024 0.000 1.369 82 M HN 0.341 nan 8.290 nan 0.000 0.423 83 I N 0.495 121.067 120.570 0.004 0.000 2.208 83 I HA -0.312 3.857 4.170 -0.001 0.000 0.245 83 I C 2.252 178.366 176.117 -0.006 0.000 1.097 83 I CA 1.556 62.858 61.300 0.002 0.000 1.363 83 I CB -0.327 37.672 38.000 -0.002 0.000 1.051 83 I HN 0.226 nan 8.210 nan 0.000 0.413 84 K N 0.093 120.479 120.400 -0.023 0.000 2.097 84 K HA -0.220 4.100 4.320 -0.001 0.000 0.205 84 K C 1.779 178.370 176.600 -0.015 0.000 1.050 84 K CA 1.630 57.898 56.287 -0.031 0.000 0.938 84 K CB -0.266 32.204 32.500 -0.049 0.000 0.718 84 K HN 0.219 nan 8.250 nan 0.000 0.442 85 D N 1.005 121.401 120.400 -0.006 0.000 2.133 85 D HA -0.177 4.463 4.640 -0.001 0.000 0.195 85 D C 1.476 177.781 176.300 0.009 0.000 0.997 85 D CA 1.021 55.022 54.000 0.002 0.000 0.840 85 D CB 0.065 40.869 40.800 0.007 0.000 0.947 85 D HN -0.016 nan 8.370 nan 0.000 0.452 86 I N -0.504 120.074 120.570 0.014 0.000 2.928 86 I HA 0.169 4.339 4.170 -0.001 0.000 0.266 86 I C 1.979 178.109 176.117 0.022 0.000 1.234 86 I CA 1.080 62.395 61.300 0.024 0.000 1.483 86 I CB -0.222 37.798 38.000 0.033 0.000 1.097 86 I HN 0.334 nan 8.210 nan 0.000 0.455 87 G N -0.012 108.794 108.800 0.011 0.000 2.159 87 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.227 87 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.227 87 G C 0.551 175.459 174.900 0.014 0.000 0.986 87 G CA 0.018 45.123 45.100 0.008 0.000 0.651 87 G HN 0.696 nan 8.290 nan 0.000 0.523 88 A N -0.112 122.720 122.820 0.018 0.000 2.354 88 A HA 0.865 5.185 4.320 -0.001 0.000 0.269 88 A C 1.226 178.817 177.584 0.011 0.000 1.109 88 A CA 0.860 52.919 52.037 0.037 0.000 0.800 88 A CB 1.142 20.168 19.000 0.043 0.000 1.045 88 A HN 1.728 nan 8.150 nan 0.000 0.489 89 A N 1.307 124.143 122.820 0.027 0.000 2.382 89 A HA 0.483 4.803 4.320 -0.001 0.000 0.228 89 A C -0.111 177.275 177.584 -0.330 0.000 1.217 89 A CA -0.042 51.907 52.037 -0.147 0.000 0.923 89 A CB 0.098 18.997 19.000 -0.168 0.000 0.979 89 A HN 0.787 nan 8.150 nan 0.000 0.515 90 W N -3.104 118.190 121.300 -0.010 0.000 3.032 90 W HA 0.609 5.269 4.660 -0.001 0.000 0.341 90 W C -0.903 175.603 176.519 -0.022 0.000 1.202 90 W CA -0.686 56.655 57.345 -0.006 0.000 1.132 90 W CB 1.684 31.164 29.460 0.033 0.000 1.465 90 W HN -0.047 nan 8.180 nan 0.000 0.576 91 V N 2.850 122.937 119.914 0.289 0.000 2.808 91 V HA 0.534 4.653 4.120 -0.001 0.000 0.308 91 V C -1.053 175.123 176.094 0.136 0.000 1.099 91 V CA -1.044 61.343 62.300 0.144 0.000 0.920 91 V CB 1.703 33.562 31.823 0.061 0.000 1.014 91 V HN 0.473 nan 8.190 nan 0.000 0.425 92 I N 7.172 127.789 120.570 0.079 0.000 2.352 92 I HA 0.390 4.559 4.170 -0.001 0.000 0.290 92 I C -0.410 175.738 176.117 0.051 0.000 1.036 92 I CA 0.057 61.393 61.300 0.061 0.000 1.336 92 I CB 0.861 38.887 38.000 0.044 0.000 1.407 92 I HN 0.379 nan 8.210 nan 0.000 0.497 93 L N 5.217 126.466 121.223 0.043 0.000 2.354 93 L HA 0.590 4.930 4.340 -0.001 0.000 0.269 93 L C 0.897 177.778 176.870 0.018 0.000 1.005 93 L CA -0.579 54.275 54.840 0.024 0.000 0.819 93 L CB 1.901 43.960 42.059 0.001 0.000 1.311 93 L HN 0.837 nan 8.230 nan 0.000 0.423 94 G N 0.159 108.967 108.800 0.014 0.000 2.143 94 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.248 94 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.248 94 G C 0.315 175.205 174.900 -0.017 0.000 0.991 94 G CA 0.020 45.112 45.100 -0.014 0.000 0.689 94 G HN 0.780 nan 8.290 nan 0.000 0.522 95 H N 0.896 119.944 119.070 -0.036 0.000 2.972 95 H HA 0.233 4.788 4.556 -0.001 0.000 0.343 95 H C 1.795 177.097 175.328 -0.043 0.000 1.054 95 H CA 1.083 57.112 56.048 -0.032 0.000 1.412 95 H CB 1.021 30.776 29.762 -0.012 0.000 1.385 95 H HN 0.183 nan 8.280 nan 0.000 0.600 96 S N 3.115 118.530 115.700 -0.475 0.000 2.380 96 S HA -0.216 4.253 4.470 -0.001 0.000 0.229 96 S C 1.675 176.340 174.600 0.108 0.000 1.043 96 S CA 2.056 60.160 58.200 -0.160 0.000 1.038 96 S CB 0.012 63.098 63.200 -0.190 0.000 0.872 96 S HN 0.773 nan 8.310 nan 0.000 0.456 97 E N -0.191 120.266 120.200 0.427 0.000 2.152 97 E HA -0.024 4.326 4.350 -0.001 0.000 0.192 97 E C 2.492 179.281 176.600 0.316 0.000 0.983 97 E CA 0.599 57.195 56.400 0.327 0.000 0.818 97 E CB 0.035 29.930 29.700 0.325 0.000 0.758 97 E HN 0.260 nan 8.360 nan 0.000 0.467 98 R N 0.690 121.359 120.500 0.282 0.000 2.075 98 R HA -0.005 4.334 4.340 -0.001 0.000 0.232 98 R C 2.165 178.533 176.300 0.114 0.000 1.126 98 R CA 1.102 57.349 56.100 0.246 0.000 0.963 98 R CB -0.471 29.907 30.300 0.129 0.000 0.858 98 R HN 0.179 nan 8.270 nan 0.000 0.435 99 R N -0.410 120.037 120.500 -0.088 0.000 2.061 99 R HA -0.085 4.254 4.340 -0.001 0.000 0.230 99 R C 2.059 178.170 176.300 -0.315 0.000 1.140 99 R CA 1.756 57.665 56.100 -0.317 0.000 0.940 99 R CB -0.370 29.506 30.300 -0.708 0.000 0.839 99 R HN 0.490 nan 8.270 nan 0.000 0.429 100 H N -1.153 117.940 119.070 0.039 0.000 2.547 100 H HA 0.098 4.653 4.556 -0.001 0.000 0.272 100 H C 1.693 176.984 175.328 -0.062 0.000 0.971 100 H CA 0.360 56.406 56.048 -0.004 0.000 1.245 100 H CB 0.600 30.359 29.762 -0.006 0.000 1.440 100 H HN -0.050 nan 8.280 nan 0.000 0.540 101 V N -0.634 119.251 119.914 -0.049 0.000 2.922 101 V HA -0.033 4.087 4.120 -0.001 0.000 0.242 101 V C 0.706 176.454 176.094 -0.576 0.000 1.094 101 V CA 1.017 63.106 62.300 -0.350 0.000 1.106 101 V CB -0.004 31.494 31.823 -0.542 0.000 0.799 101 V HN 0.271 nan 8.190 nan 0.000 0.474 102 F N 0.749 120.714 119.950 0.026 0.000 2.678 102 F HA 0.515 5.041 4.527 -0.001 0.000 0.305 102 F C 1.824 177.631 175.800 0.012 0.000 1.090 102 F CA 0.381 58.391 58.000 0.017 0.000 1.272 102 F CB -0.086 38.922 39.000 0.014 0.000 1.060 102 F HN 0.225 nan 8.300 nan 0.000 0.576 103 G N 1.065 109.923 108.800 0.097 0.000 2.225 103 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.267 103 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.267 103 G C 0.042 174.978 174.900 0.061 0.000 1.024 103 G CA -0.071 45.067 45.100 0.063 0.000 0.784 103 G HN 0.432 nan 8.290 nan 0.000 0.507 104 E N 0.905 121.141 120.200 0.061 0.000 2.366 104 E HA 0.364 4.713 4.350 -0.001 0.000 0.266 104 E C 1.028 177.629 176.600 0.003 0.000 1.015 104 E CA 0.469 56.893 56.400 0.040 0.000 0.906 104 E CB 0.738 30.464 29.700 0.043 0.000 0.979 104 E HN 0.561 nan 8.360 nan 0.000 0.443 105 S N 2.425 118.132 115.700 0.011 0.000 2.652 105 S HA 0.099 4.568 4.470 -0.001 0.000 0.270 105 S C 0.691 175.285 174.600 -0.009 0.000 1.243 105 S CA -0.806 57.396 58.200 0.003 0.000 0.999 105 S CB 1.344 64.552 63.200 0.014 0.000 0.973 105 S HN 0.417 nan 8.310 nan 0.000 0.544 106 D N 0.766 121.162 120.400 -0.008 0.000 2.123 106 D HA -0.160 4.480 4.640 -0.001 0.000 0.196 106 D C 1.751 178.041 176.300 -0.017 0.000 0.992 106 D CA 1.754 55.746 54.000 -0.013 0.000 0.833 106 D CB -0.274 40.524 40.800 -0.004 0.000 0.954 106 D HN 0.896 nan 8.370 nan 0.000 0.455 107 E N 0.307 120.501 120.200 -0.010 0.000 2.051 107 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 107 E C 2.211 178.791 176.600 -0.033 0.000 0.991 107 E CA 0.636 57.026 56.400 -0.016 0.000 0.799 107 E CB -0.112 29.584 29.700 -0.007 0.000 0.748 107 E HN 0.087 nan 8.360 nan 0.000 0.449 108 L N 0.977 122.183 121.223 -0.029 0.000 2.046 108 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 108 L C 2.134 178.965 176.870 -0.064 0.000 1.077 108 L CA 1.527 56.338 54.840 -0.048 0.000 0.747 108 L CB -0.354 41.696 42.059 -0.015 0.000 0.896 108 L HN 0.270 nan 8.230 nan 0.000 0.432 109 I N -0.461 120.082 120.570 -0.044 0.000 2.226 109 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 109 I C 2.465 178.546 176.117 -0.059 0.000 1.100 109 I CA 1.284 62.556 61.300 -0.047 0.000 1.374 109 I CB -1.036 36.942 38.000 -0.037 0.000 1.057 109 I HN 0.427 nan 8.210 nan 0.000 0.413 110 G N -0.044 108.722 108.800 -0.057 0.000 2.446 110 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.217 110 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.217 110 G C 1.560 176.415 174.900 -0.073 0.000 1.168 110 G CA 0.499 45.562 45.100 -0.061 0.000 0.771 110 G HN 0.397 nan 8.290 nan 0.000 0.551 111 Q N 0.046 119.796 119.800 -0.084 0.000 2.084 111 Q HA -0.066 4.273 4.340 -0.001 0.000 0.202 111 Q C 2.634 178.567 176.000 -0.112 0.000 0.978 111 Q CA 1.283 57.020 55.803 -0.110 0.000 0.844 111 Q CB -0.128 28.520 28.738 -0.150 0.000 0.898 111 Q HN 0.434 nan 8.270 nan 0.000 0.426 112 K N -0.009 120.320 120.400 -0.120 0.000 2.026 112 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 112 K C 2.119 178.684 176.600 -0.060 0.000 1.048 112 K CA 1.320 57.550 56.287 -0.095 0.000 0.929 112 K CB -0.109 32.339 32.500 -0.087 0.000 0.713 112 K HN 0.014 nan 8.250 nan 0.000 0.439 113 V N 1.483 121.353 119.914 -0.073 0.000 2.287 113 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 113 V C 2.375 178.409 176.094 -0.100 0.000 1.053 113 V CA 2.108 64.353 62.300 -0.090 0.000 1.027 113 V CB -0.754 31.005 31.823 -0.108 0.000 0.646 113 V HN 0.380 nan 8.190 nan 0.000 0.447 114 A N -1.041 121.729 122.820 -0.083 0.000 1.883 114 A HA -0.311 4.008 4.320 -0.001 0.000 0.217 114 A C 2.259 179.820 177.584 -0.037 0.000 1.186 114 A CA 2.182 54.176 52.037 -0.072 0.000 0.624 114 A CB -0.966 18.000 19.000 -0.057 0.000 0.822 114 A HN 0.727 nan 8.150 nan 0.000 0.444 115 H N -0.503 118.492 119.070 -0.124 0.000 2.353 115 H HA -0.049 4.507 4.556 -0.001 0.000 0.300 115 H C 2.334 177.599 175.328 -0.105 0.000 1.090 115 H CA 1.328 57.306 56.048 -0.118 0.000 1.327 115 H CB -0.006 29.668 29.762 -0.147 0.000 1.383 115 H HN 0.451 nan 8.280 nan 0.000 0.508 116 A N 1.131 123.814 122.820 -0.229 0.000 1.902 116 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 116 A C 2.682 180.128 177.584 -0.230 0.000 1.181 116 A CA 1.074 52.963 52.037 -0.248 0.000 0.623 116 A CB -0.745 18.175 19.000 -0.132 0.000 0.818 116 A HN 0.400 nan 8.150 nan 0.000 0.443 117 L N -0.848 120.263 121.223 -0.186 0.000 2.027 117 L HA -0.167 4.173 4.340 -0.001 0.000 0.206 117 L C 3.105 179.874 176.870 -0.168 0.000 1.074 117 L CA 1.025 55.760 54.840 -0.175 0.000 0.745 117 L CB -0.581 41.376 42.059 -0.170 0.000 0.898 117 L HN 0.426 nan 8.230 nan 0.000 0.433 118 A N -0.452 122.273 122.820 -0.159 0.000 1.978 118 A HA -0.190 4.130 4.320 -0.001 0.000 0.220 118 A C 2.040 179.528 177.584 -0.161 0.000 1.170 118 A CA 1.460 53.421 52.037 -0.127 0.000 0.636 118 A CB -0.326 18.632 19.000 -0.069 0.000 0.810 118 A HN 0.370 nan 8.150 nan 0.000 0.448 119 E N -1.238 118.811 120.200 -0.252 0.000 2.502 119 E HA 0.145 4.494 4.350 -0.001 0.000 0.194 119 E C 1.191 177.685 176.600 -0.177 0.000 1.062 119 E CA 0.663 56.921 56.400 -0.235 0.000 0.867 119 E CB -0.242 29.254 29.700 -0.340 0.000 0.888 119 E HN 0.824 nan 8.360 nan 0.000 0.510 120 G N 1.237 109.934 108.800 -0.171 0.000 2.132 120 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.234 120 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.234 120 G C 0.231 175.009 174.900 -0.202 0.000 0.989 120 G CA 0.147 45.149 45.100 -0.163 0.000 0.676 120 G HN 0.206 nan 8.290 nan 0.000 0.522 121 L N 0.240 121.332 121.223 -0.218 0.000 2.399 121 L HA 0.699 5.038 4.340 -0.001 0.000 0.265 121 L C 1.331 178.000 176.870 -0.334 0.000 1.089 121 L CA -0.411 54.275 54.840 -0.258 0.000 0.802 121 L CB 1.287 43.238 42.059 -0.180 0.000 1.180 121 L HN 0.194 nan 8.230 nan 0.000 0.454 122 G N 0.522 108.988 108.800 -0.557 0.000 2.425 122 G HA2 0.524 4.483 3.960 -0.001 0.000 0.302 122 G HA3 0.524 4.483 3.960 -0.001 0.000 0.302 122 G C -0.993 173.876 174.900 -0.052 0.000 1.159 122 G CA -0.287 44.370 45.100 -0.737 0.000 0.865 122 G HN 0.291 nan 8.290 nan 0.000 0.515 123 V N 1.906 121.916 119.914 0.161 0.000 2.540 123 V HA 0.359 4.479 4.120 -0.001 0.000 0.302 123 V C -0.217 176.036 176.094 0.265 0.000 1.035 123 V CA -0.556 61.877 62.300 0.221 0.000 0.873 123 V CB 1.773 33.613 31.823 0.028 0.000 0.992 123 V HN 0.626 nan 8.190 nan 0.000 0.428 124 I N 4.328 125.006 120.570 0.181 0.000 2.306 124 I HA 0.579 4.749 4.170 -0.001 0.000 0.288 124 I C 0.536 176.660 176.117 0.013 0.000 1.036 124 I CA -0.159 61.148 61.300 0.011 0.000 1.221 124 I CB 1.260 39.234 38.000 -0.044 0.000 1.385 124 I HN 0.687 nan 8.210 nan 0.000 0.472 125 A N 6.324 129.140 122.820 -0.007 0.000 2.260 125 A HA 0.557 4.876 4.320 -0.001 0.000 0.314 125 A C -0.360 177.209 177.584 -0.025 0.000 1.257 125 A CA -0.393 51.636 52.037 -0.014 0.000 0.871 125 A CB 0.371 19.358 19.000 -0.022 0.000 1.166 125 A HN 0.770 nan 8.150 nan 0.000 0.522 126 C N 3.192 122.470 119.300 -0.036 0.000 2.350 126 C HA 0.743 5.202 4.460 -0.001 0.000 0.348 126 C C 0.383 175.334 174.990 -0.064 0.000 1.260 126 C CA -0.388 58.588 59.018 -0.070 0.000 1.966 126 C CB -0.802 26.864 27.740 -0.123 0.000 2.380 126 C HN 0.762 nan 8.230 nan 0.000 0.535 127 I N 0.405 120.948 120.570 -0.045 0.000 2.994 127 I HA 1.020 5.189 4.170 -0.001 0.000 0.306 127 I C -0.233 175.904 176.117 0.034 0.000 1.195 127 I CA -0.506 60.795 61.300 0.003 0.000 1.001 127 I CB 2.343 40.361 38.000 0.029 0.000 1.244 127 I HN 0.822 nan 8.210 nan 0.000 0.437 128 G N 2.475 111.318 108.800 0.071 0.000 2.402 128 G HA2 0.383 4.342 3.960 -0.001 0.000 0.301 128 G HA3 0.383 4.342 3.960 -0.001 0.000 0.301 128 G C -1.863 173.089 174.900 0.086 0.000 1.615 128 G CA -0.688 44.447 45.100 0.057 0.000 0.889 128 G HN 0.950 nan 8.290 nan 0.000 0.647 129 E N 1.343 121.622 120.200 0.132 0.000 2.250 129 E HA 0.544 4.893 4.350 -0.001 0.000 0.269 129 E C -0.384 176.293 176.600 0.128 0.000 1.018 129 E CA -0.518 55.964 56.400 0.136 0.000 0.873 129 E CB 1.793 31.607 29.700 0.189 0.000 1.134 129 E HN 0.473 nan 8.360 nan 0.000 0.403 130 K N 0.702 121.161 120.400 0.099 0.000 2.090 130 K HA 0.147 4.466 4.320 -0.001 0.000 0.250 130 K C 1.087 177.828 176.600 0.234 0.000 1.004 130 K CA -0.746 55.599 56.287 0.098 0.000 0.919 130 K CB 0.850 33.326 32.500 -0.040 0.000 1.045 130 K HN 0.282 nan 8.250 nan 0.000 0.471 131 L N 2.478 123.843 121.223 0.237 0.000 1.990 131 L HA -0.261 4.078 4.340 -0.001 0.000 0.213 131 L C 1.934 178.805 176.870 0.002 0.000 1.072 131 L CA 2.108 57.003 54.840 0.092 0.000 0.755 131 L CB -0.717 41.368 42.059 0.043 0.000 0.889 131 L HN 0.859 nan 8.230 nan 0.000 0.432 132 D N -1.163 119.243 120.400 0.010 0.000 2.149 132 D HA -0.275 4.365 4.640 -0.001 0.000 0.198 132 D C 1.643 177.944 176.300 0.002 0.000 0.990 132 D CA 1.850 55.846 54.000 -0.008 0.000 0.839 132 D CB -0.442 40.353 40.800 -0.008 0.000 0.948 132 D HN 0.620 nan 8.370 nan 0.000 0.460 133 E N 0.487 120.704 120.200 0.028 0.000 2.106 133 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 133 E C 2.381 179.004 176.600 0.038 0.000 0.984 133 E CA 0.572 56.994 56.400 0.035 0.000 0.806 133 E CB -0.074 29.658 29.700 0.052 0.000 0.750 133 E HN 0.226 nan 8.360 nan 0.000 0.458 134 R N 1.512 122.048 120.500 0.060 0.000 2.073 134 R HA -0.164 4.176 4.340 -0.001 0.000 0.234 134 R C 1.988 178.265 176.300 -0.038 0.000 1.134 134 R CA 1.662 57.784 56.100 0.036 0.000 0.952 134 R CB 0.026 30.327 30.300 0.001 0.000 0.850 134 R HN 0.128 nan 8.270 nan 0.000 0.433 135 E N 0.008 120.166 120.200 -0.070 0.000 2.085 135 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 135 E C 1.896 178.471 176.600 -0.041 0.000 0.994 135 E CA 1.224 57.581 56.400 -0.072 0.000 0.801 135 E CB -0.184 29.469 29.700 -0.079 0.000 0.743 135 E HN 0.510 nan 8.360 nan 0.000 0.453 136 A N 0.518 123.323 122.820 -0.025 0.000 2.178 136 A HA 0.045 4.364 4.320 -0.001 0.000 0.218 136 A C 1.827 179.403 177.584 -0.013 0.000 1.157 136 A CA 1.126 53.154 52.037 -0.015 0.000 0.689 136 A CB -0.604 18.392 19.000 -0.007 0.000 0.787 136 A HN 0.385 nan 8.150 nan 0.000 0.465 137 G N -0.553 108.239 108.800 -0.014 0.000 2.160 137 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.244 137 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.244 137 G C 0.392 175.283 174.900 -0.014 0.000 1.022 137 G CA 0.362 45.454 45.100 -0.013 0.000 0.741 137 G HN 1.399 nan 8.290 nan 0.000 0.508 138 I N -3.331 117.233 120.570 -0.010 0.000 3.654 138 I HA 0.380 4.549 4.170 -0.001 0.000 0.337 138 I C 1.567 177.662 176.117 -0.036 0.000 1.568 138 I CA 0.196 61.482 61.300 -0.023 0.000 1.115 138 I CB 0.024 38.018 38.000 -0.011 0.000 1.300 138 I HN -0.098 nan 8.210 nan 0.000 0.471 139 T N 0.834 115.374 114.554 -0.023 0.000 2.665 139 T HA -0.248 4.101 4.350 -0.001 0.000 0.268 139 T C 1.618 176.229 174.700 -0.148 0.000 1.035 139 T CA 2.471 64.563 62.100 -0.015 0.000 1.151 139 T CB -0.117 68.776 68.868 0.042 0.000 0.862 139 T HN 0.637 nan 8.240 nan 0.000 0.438 140 E N 0.885 120.930 120.200 -0.259 0.000 2.038 140 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 140 E C 2.186 178.414 176.600 -0.621 0.000 1.000 140 E CA 1.218 57.259 56.400 -0.599 0.000 0.803 140 E CB 0.016 29.404 29.700 -0.520 0.000 0.750 140 E HN 0.467 nan 8.360 nan 0.000 0.448 141 K N -0.013 120.226 120.400 -0.268 0.000 2.057 141 K HA -0.131 4.189 4.320 -0.001 0.000 0.207 141 K C 2.228 178.789 176.600 -0.066 0.000 1.049 141 K CA 1.437 57.664 56.287 -0.100 0.000 0.931 141 K CB -0.183 32.304 32.500 -0.023 0.000 0.714 141 K HN 0.060 nan 8.250 nan 0.000 0.440 142 V N 1.933 121.804 119.914 -0.073 0.000 2.237 142 V HA -0.235 3.885 4.120 -0.001 0.000 0.245 142 V C 2.535 178.608 176.094 -0.036 0.000 1.046 142 V CA 2.024 64.310 62.300 -0.024 0.000 1.007 142 V CB -0.566 31.263 31.823 0.009 0.000 0.638 142 V HN 0.284 nan 8.190 nan 0.000 0.445 143 V N -2.724 117.136 119.914 -0.090 0.000 2.427 143 V HA -0.171 3.948 4.120 -0.001 0.000 0.248 143 V C 2.341 178.410 176.094 -0.043 0.000 1.051 143 V CA 1.751 64.010 62.300 -0.068 0.000 1.048 143 V CB -1.074 30.695 31.823 -0.091 0.000 0.666 143 V HN 0.333 nan 8.190 nan 0.000 0.456 144 F N 1.470 121.275 119.950 -0.242 0.000 2.186 144 F HA 0.032 4.558 4.527 -0.001 0.000 0.299 144 F C 2.618 178.203 175.800 -0.359 0.000 1.090 144 F CA 1.492 59.224 58.000 -0.447 0.000 1.307 144 F CB -0.969 37.894 39.000 -0.228 0.000 1.019 144 F HN 0.362 nan 8.300 nan 0.000 0.489 145 E N 0.050 120.268 120.200 0.030 0.000 2.072 145 E HA -0.214 4.136 4.350 -0.001 0.000 0.191 145 E C 2.063 178.639 176.600 -0.040 0.000 0.985 145 E CA 1.166 57.572 56.400 0.011 0.000 0.801 145 E CB -0.042 29.678 29.700 0.033 0.000 0.750 145 E HN 0.471 nan 8.360 nan 0.000 0.452 146 Q N -0.400 119.370 119.800 -0.051 0.000 2.119 146 Q HA -0.110 4.229 4.340 -0.001 0.000 0.201 146 Q C 2.198 178.132 176.000 -0.109 0.000 0.972 146 Q CA 1.837 57.607 55.803 -0.056 0.000 0.847 146 Q CB 0.039 28.758 28.738 -0.031 0.000 0.903 146 Q HN 0.273 nan 8.270 nan 0.000 0.433 147 T N 1.141 115.563 114.554 -0.220 0.000 2.777 147 T HA -0.170 4.180 4.350 -0.001 0.000 0.266 147 T C 1.716 176.220 174.700 -0.327 0.000 1.040 147 T CA 1.517 63.408 62.100 -0.348 0.000 1.141 147 T CB -0.129 68.321 68.868 -0.696 0.000 0.868 147 T HN 0.235 nan 8.240 nan 0.000 0.444 148 K N 1.479 121.679 120.400 -0.333 0.000 2.063 148 K HA -0.030 4.290 4.320 -0.001 0.000 0.208 148 K C 2.389 179.016 176.600 0.045 0.000 1.048 148 K CA 1.344 57.626 56.287 -0.009 0.000 0.928 148 K CB -0.429 32.141 32.500 0.116 0.000 0.713 148 K HN 0.249 nan 8.250 nan 0.000 0.442 149 A N 0.833 123.649 122.820 -0.006 0.000 1.940 149 A HA -0.130 4.189 4.320 -0.001 0.000 0.219 149 A C 2.099 179.677 177.584 -0.010 0.000 1.176 149 A CA 1.684 53.721 52.037 0.000 0.000 0.631 149 A CB -0.559 18.433 19.000 -0.014 0.000 0.814 149 A HN 0.388 nan 8.150 nan 0.000 0.446 150 I N -0.623 119.933 120.570 -0.024 0.000 2.193 150 I HA -0.176 3.993 4.170 -0.001 0.000 0.240 150 I C 2.986 179.076 176.117 -0.045 0.000 1.084 150 I CA 0.901 62.172 61.300 -0.049 0.000 1.365 150 I CB -0.403 37.567 38.000 -0.050 0.000 1.064 150 I HN 0.315 nan 8.210 nan 0.000 0.410 151 A N 0.548 123.426 122.820 0.097 0.000 1.917 151 A HA -0.293 4.026 4.320 -0.001 0.000 0.219 151 A C 1.916 179.590 177.584 0.150 0.000 1.182 151 A CA 2.313 54.515 52.037 0.274 0.000 0.633 151 A CB -0.780 18.627 19.000 0.679 0.000 0.819 151 A HN 0.370 nan 8.150 nan 0.000 0.448 152 D N -0.004 120.470 120.400 0.124 0.000 2.271 152 D HA -0.100 4.540 4.640 -0.001 0.000 0.207 152 D C 0.989 177.296 176.300 0.013 0.000 0.983 152 D CA 1.002 55.049 54.000 0.079 0.000 0.878 152 D CB -0.205 40.635 40.800 0.066 0.000 0.920 152 D HN 0.535 nan 8.370 nan 0.000 0.479 153 N N -0.331 118.345 118.700 -0.040 0.000 2.187 153 N HA 0.046 4.786 4.740 -0.001 0.000 0.212 153 N C -0.580 174.833 175.510 -0.163 0.000 1.152 153 N CA 0.027 53.026 53.050 -0.085 0.000 0.872 153 N CB 2.126 40.562 38.487 -0.084 0.000 1.025 153 N HN -0.039 nan 8.380 nan 0.000 0.514 154 V N 1.164 120.936 119.914 -0.236 0.000 2.370 154 V HA 0.232 4.352 4.120 -0.001 0.000 0.283 154 V C 1.032 176.954 176.094 -0.286 0.000 1.023 154 V CA -0.416 61.621 62.300 -0.438 0.000 0.857 154 V CB 2.512 33.711 31.823 -1.041 0.000 0.985 154 V HN -0.037 nan 8.190 nan 0.000 0.443 155 K N 1.859 122.127 120.400 -0.219 0.000 2.190 155 K HA 0.127 4.447 4.320 -0.001 0.000 0.202 155 K C 0.151 176.715 176.600 -0.060 0.000 1.045 155 K CA 0.390 56.623 56.287 -0.091 0.000 0.976 155 K CB 0.374 32.834 32.500 -0.067 0.000 0.849 155 K HN 0.753 nan 8.250 nan 0.000 0.468 156 D N -1.134 119.194 120.400 -0.120 0.000 2.471 156 D HA 0.111 4.750 4.640 -0.001 0.000 0.245 156 D C -0.465 175.795 176.300 -0.067 0.000 1.116 156 D CA -0.545 53.435 54.000 -0.034 0.000 0.853 156 D CB 0.561 41.343 40.800 -0.030 0.000 1.123 156 D HN 0.027 nan 8.370 nan 0.000 0.540 157 W N 2.353 123.653 121.300 -0.000 0.000 2.937 157 W HA 0.006 4.666 4.660 -0.001 0.000 0.245 157 W C 2.417 178.939 176.519 0.004 0.000 1.306 157 W CA 0.456 57.805 57.345 0.007 0.000 1.470 157 W CB 0.086 29.558 29.460 0.019 0.000 1.132 157 W HN 0.528 nan 8.180 nan 0.000 0.675 158 S N 0.684 116.488 115.700 0.173 0.000 2.419 158 S HA -0.158 4.311 4.470 -0.001 0.000 0.233 158 S C 1.470 176.112 174.600 0.071 0.000 1.016 158 S CA 0.975 59.242 58.200 0.110 0.000 0.974 158 S CB -0.172 63.069 63.200 0.068 0.000 0.786 158 S HN 0.102 nan 8.310 nan 0.000 0.492 159 K N 1.354 121.760 120.400 0.010 0.000 2.493 159 K HA 0.414 4.734 4.320 -0.001 0.000 0.207 159 K C -0.554 176.057 176.600 0.018 0.000 1.033 159 K CA -0.095 56.152 56.287 -0.066 0.000 1.161 159 K CB 0.557 32.935 32.500 -0.203 0.000 0.873 159 K HN 0.307 nan 8.250 nan 0.000 0.491 160 V N 1.361 121.335 119.914 0.100 0.000 2.555 160 V HA 0.370 4.490 4.120 -0.001 0.000 0.302 160 V C -0.294 175.884 176.094 0.139 0.000 1.038 160 V CA -0.981 61.389 62.300 0.117 0.000 0.887 160 V CB 2.307 34.143 31.823 0.022 0.000 0.991 160 V HN -0.142 nan 8.190 nan 0.000 0.434 161 V N 5.802 125.746 119.914 0.050 0.000 2.487 161 V HA 0.475 4.595 4.120 -0.001 0.000 0.298 161 V C -0.307 175.741 176.094 -0.076 0.000 1.028 161 V CA -0.547 61.666 62.300 -0.145 0.000 0.860 161 V CB 1.906 33.377 31.823 -0.587 0.000 0.991 161 V HN 0.628 nan 8.190 nan 0.000 0.427 162 L N 4.073 125.273 121.223 -0.039 0.000 2.289 162 L HA 0.754 5.094 4.340 -0.001 0.000 0.285 162 L C 0.365 177.197 176.870 -0.064 0.000 1.049 162 L CA -0.369 54.462 54.840 -0.015 0.000 0.804 162 L CB 1.621 43.696 42.059 0.026 0.000 1.195 162 L HN 0.772 nan 8.230 nan 0.000 0.428 163 A N 3.930 126.720 122.820 -0.050 0.000 2.267 163 A HA 0.343 4.662 4.320 -0.001 0.000 0.315 163 A C -1.215 176.356 177.584 -0.021 0.000 1.297 163 A CA -0.383 51.626 52.037 -0.046 0.000 0.865 163 A CB 0.393 19.357 19.000 -0.059 0.000 1.165 163 A HN 0.567 nan 8.150 nan 0.000 0.513 164 Y N 2.606 122.829 120.300 -0.128 0.000 2.425 164 Y HA 0.435 4.985 4.550 -0.000 0.000 0.347 164 Y C -0.226 175.597 175.900 -0.128 0.000 0.976 164 Y CA -0.638 57.401 58.100 -0.103 0.000 1.190 164 Y CB 0.642 39.050 38.460 -0.086 0.000 1.136 164 Y HN 0.658 nan 8.280 nan 0.000 0.517 165 E N 8.988 128.805 120.200 -0.638 0.000 2.402 165 E HA 0.230 4.580 4.350 -0.001 0.000 0.244 165 E C -2.839 173.290 176.600 -0.785 0.000 0.945 165 E CA -2.243 53.703 56.400 -0.757 0.000 0.774 165 E CB 1.130 30.524 29.700 -0.510 0.000 1.296 165 E HN 0.470 nan 8.360 nan 0.000 0.414 166 P HA -0.051 nan 4.420 nan 0.000 0.264 166 P C 1.174 177.996 177.300 -0.797 0.000 1.193 166 P CA -0.028 62.519 63.100 -0.921 0.000 0.763 166 P CB 1.201 32.158 31.700 -1.237 0.000 0.810 167 V N 3.942 123.587 119.914 -0.449 0.000 2.392 167 V HA -0.204 3.915 4.120 -0.001 0.000 0.249 167 V C 2.207 178.194 176.094 -0.178 0.000 1.059 167 V CA 1.922 64.078 62.300 -0.240 0.000 1.051 167 V CB -1.467 30.288 31.823 -0.113 0.000 0.658 167 V HN 0.711 nan 8.190 nan 0.000 0.455 168 W N 0.594 121.869 121.300 -0.041 0.000 2.611 168 W HA 0.148 4.807 4.660 -0.002 0.000 0.251 168 W C 1.836 178.354 176.519 -0.003 0.000 1.265 168 W CA 0.821 58.154 57.345 -0.019 0.000 1.295 168 W CB -0.717 28.739 29.460 -0.008 0.000 1.129 168 W HN 0.317 nan 8.180 nan 0.000 0.630 169 A N 0.902 123.511 122.820 -0.352 0.000 2.252 169 A HA 0.242 4.561 4.320 -0.001 0.000 0.213 169 A C 0.920 178.413 177.584 -0.151 0.000 1.188 169 A CA -0.222 51.672 52.037 -0.239 0.000 0.863 169 A CB -0.448 18.210 19.000 -0.570 0.000 0.893 169 A HN 0.166 nan 8.150 nan 0.000 0.495 170 I N 0.844 121.311 120.570 -0.172 0.000 2.421 170 I HA 0.295 4.465 4.170 -0.001 0.000 0.291 170 I C 1.541 177.647 176.117 -0.019 0.000 1.089 170 I CA 0.778 62.019 61.300 -0.099 0.000 1.354 170 I CB 0.218 38.160 38.000 -0.096 0.000 1.413 170 I HN 0.417 nan 8.210 nan 0.000 0.513 171 G N 4.367 113.165 108.800 -0.003 0.000 2.196 171 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.268 171 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.268 171 G C 0.943 175.860 174.900 0.027 0.000 0.975 171 G CA 0.996 46.106 45.100 0.016 0.000 0.648 171 G HN 0.710 nan 8.290 nan 0.000 0.538 172 T N -3.148 111.428 114.554 0.037 0.000 3.054 172 T HA 0.414 4.763 4.350 -0.001 0.000 0.259 172 T C 2.510 177.247 174.700 0.061 0.000 1.092 172 T CA 1.751 63.885 62.100 0.058 0.000 1.121 172 T CB 0.251 69.174 68.868 0.091 0.000 0.912 172 T HN 2.148 nan 8.240 nan 0.000 0.489 173 G N 1.411 110.248 108.800 0.060 0.000 2.213 173 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.236 173 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.236 173 G C 0.250 175.205 174.900 0.091 0.000 0.991 173 G CA 0.139 45.275 45.100 0.061 0.000 0.629 173 G HN 0.797 nan 8.290 nan 0.000 0.517 174 K N 2.914 123.393 120.400 0.132 0.000 2.155 174 K HA 0.502 4.822 4.320 -0.001 0.000 0.240 174 K C 0.709 177.469 176.600 0.266 0.000 1.193 174 K CA 0.286 56.697 56.287 0.206 0.000 1.104 174 K CB -0.677 31.983 32.500 0.267 0.000 1.558 174 K HN 0.209 nan 8.250 nan 0.000 0.313 175 T N 1.738 116.409 114.554 0.195 0.000 2.932 175 T HA 0.237 4.587 4.350 -0.001 0.000 0.312 175 T C 0.374 175.238 174.700 0.274 0.000 1.071 175 T CA -0.142 62.081 62.100 0.205 0.000 1.128 175 T CB 1.000 69.949 68.868 0.135 0.000 0.984 175 T HN 0.603 nan 8.240 nan 0.000 0.549 176 A N 2.776 125.744 122.820 0.246 0.000 2.425 176 A HA 0.498 4.817 4.320 -0.001 0.000 0.242 176 A C 1.092 178.722 177.584 0.077 0.000 1.077 176 A CA -0.616 51.590 52.037 0.281 0.000 0.781 176 A CB -0.175 18.905 19.000 0.134 0.000 1.020 176 A HN 0.958 nan 8.150 nan 0.000 0.494 177 T N -0.247 114.371 114.554 0.107 0.000 2.828 177 T HA 0.348 4.698 4.350 -0.001 0.000 0.290 177 T C -1.917 172.761 174.700 -0.037 0.000 1.019 177 T CA -1.049 61.068 62.100 0.028 0.000 1.031 177 T CB 0.549 69.441 68.868 0.039 0.000 1.001 177 T HN 0.337 nan 8.240 nan 0.000 0.531 178 P HA -0.094 nan 4.420 nan 0.000 0.216 178 P C 1.448 178.711 177.300 -0.062 0.000 1.150 178 P CA 1.055 64.112 63.100 -0.071 0.000 0.837 178 P CB 0.028 31.704 31.700 -0.039 0.000 0.786 179 Q N -0.358 119.425 119.800 -0.028 0.000 2.123 179 Q HA -0.150 4.189 4.340 -0.001 0.000 0.199 179 Q C 2.301 178.308 176.000 0.013 0.000 0.966 179 Q CA 1.306 57.099 55.803 -0.016 0.000 0.845 179 Q CB -0.989 27.745 28.738 -0.008 0.000 0.907 179 Q HN 0.495 nan 8.270 nan 0.000 0.439 180 Q N -0.309 119.518 119.800 0.045 0.000 2.123 180 Q HA 0.033 4.372 4.340 -0.001 0.000 0.199 180 Q C 1.950 178.032 176.000 0.137 0.000 0.966 180 Q CA 1.264 57.136 55.803 0.115 0.000 0.845 180 Q CB -0.336 28.517 28.738 0.192 0.000 0.907 180 Q HN 0.274 nan 8.270 nan 0.000 0.439 181 A N 1.451 124.304 122.820 0.054 0.000 1.877 181 A HA -0.261 4.059 4.320 -0.001 0.000 0.216 181 A C 2.194 179.757 177.584 -0.034 0.000 1.186 181 A CA 1.730 53.786 52.037 0.032 0.000 0.620 181 A CB -0.669 18.143 19.000 -0.313 0.000 0.822 181 A HN 0.396 nan 8.150 nan 0.000 0.443 182 Q N 0.181 119.929 119.800 -0.086 0.000 2.096 182 Q HA -0.223 4.117 4.340 -0.001 0.000 0.204 182 Q C 1.933 177.954 176.000 0.035 0.000 0.982 182 Q CA 2.395 58.167 55.803 -0.052 0.000 0.850 182 Q CB -0.428 28.274 28.738 -0.059 0.000 0.901 182 Q HN 0.766 nan 8.270 nan 0.000 0.422 183 E N -1.151 119.071 120.200 0.037 0.000 2.085 183 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 183 E C 1.775 178.402 176.600 0.044 0.000 0.994 183 E CA 1.596 58.022 56.400 0.044 0.000 0.801 183 E CB 0.061 29.784 29.700 0.038 0.000 0.743 183 E HN 0.314 nan 8.360 nan 0.000 0.453 184 V N 0.950 120.877 119.914 0.022 0.000 2.323 184 V HA -0.222 3.897 4.120 -0.001 0.000 0.244 184 V C 2.215 178.303 176.094 -0.010 0.000 1.041 184 V CA 1.929 64.160 62.300 -0.115 0.000 1.025 184 V CB -0.760 30.756 31.823 -0.511 0.000 0.656 184 V HN 0.409 nan 8.190 nan 0.000 0.451 185 H N -0.155 118.868 119.070 -0.077 0.000 2.352 185 H HA -0.233 4.322 4.556 -0.001 0.000 0.299 185 H C 2.465 177.814 175.328 0.036 0.000 1.097 185 H CA 1.984 58.034 56.048 0.004 0.000 1.311 185 H CB 0.179 29.977 29.762 0.060 0.000 1.377 185 H HN 0.528 nan 8.280 nan 0.000 0.504 186 E N 1.300 121.605 120.200 0.174 0.000 2.077 186 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 186 E C 2.032 178.712 176.600 0.134 0.000 0.989 186 E CA 0.994 57.471 56.400 0.128 0.000 0.800 186 E CB 0.176 29.936 29.700 0.100 0.000 0.746 186 E HN 0.395 nan 8.360 nan 0.000 0.452 187 K N 0.108 120.599 120.400 0.152 0.000 2.097 187 K HA -0.110 4.209 4.320 -0.001 0.000 0.205 187 K C 2.295 179.096 176.600 0.334 0.000 1.050 187 K CA 0.950 57.392 56.287 0.258 0.000 0.938 187 K CB -0.087 32.573 32.500 0.266 0.000 0.718 187 K HN 0.194 nan 8.250 nan 0.000 0.442 188 L N 0.534 121.898 121.223 0.235 0.000 2.093 188 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 188 L C 2.674 179.627 176.870 0.138 0.000 1.085 188 L CA 1.081 56.032 54.840 0.185 0.000 0.755 188 L CB -0.275 41.796 42.059 0.020 0.000 0.904 188 L HN 0.144 nan 8.230 nan 0.000 0.435 189 R N -0.049 120.510 120.500 0.098 0.000 2.120 189 R HA -0.130 4.209 4.340 -0.001 0.000 0.234 189 R C 2.196 178.527 176.300 0.052 0.000 1.123 189 R CA 1.300 57.434 56.100 0.057 0.000 0.975 189 R CB -0.343 29.989 30.300 0.054 0.000 0.866 189 R HN 0.412 nan 8.270 nan 0.000 0.446 190 G N -0.585 108.266 108.800 0.084 0.000 2.421 190 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.217 190 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.217 190 G C 1.129 176.042 174.900 0.023 0.000 1.143 190 G CA 0.305 45.434 45.100 0.048 0.000 0.784 190 G HN 0.524 nan 8.290 nan 0.000 0.541 191 W N 1.137 122.347 121.300 -0.149 0.000 2.355 191 W HA -0.017 4.643 4.660 -0.000 0.000 0.309 191 W C 2.278 178.754 176.519 -0.072 0.000 1.206 191 W CA 1.155 58.355 57.345 -0.240 0.000 1.284 191 W CB -0.168 28.880 29.460 -0.686 0.000 1.145 191 W HN 0.102 nan 8.180 nan 0.000 0.502 192 L N 0.780 122.126 121.223 0.205 0.000 2.046 192 L HA -0.252 4.087 4.340 -0.001 0.000 0.208 192 L C 2.612 179.361 176.870 -0.202 0.000 1.077 192 L CA 1.964 56.790 54.840 -0.022 0.000 0.747 192 L CB -0.984 41.002 42.059 -0.121 0.000 0.896 192 L HN 0.022 nan 8.230 nan 0.000 0.432 193 K N -0.027 120.280 120.400 -0.155 0.000 2.057 193 K HA -0.188 4.132 4.320 -0.001 0.000 0.206 193 K C 2.151 178.606 176.600 -0.242 0.000 1.050 193 K CA 1.947 58.133 56.287 -0.168 0.000 0.935 193 K CB -0.068 32.364 32.500 -0.112 0.000 0.715 193 K HN 0.386 nan 8.250 nan 0.000 0.439 194 T N -2.378 111.983 114.554 -0.321 0.000 2.942 194 T HA -0.053 4.297 4.350 -0.001 0.000 0.265 194 T C 1.353 175.601 174.700 -0.755 0.000 1.062 194 T CA 1.095 62.893 62.100 -0.503 0.000 1.139 194 T CB -0.294 68.237 68.868 -0.562 0.000 0.883 194 T HN 0.387 nan 8.240 nan 0.000 0.468 195 H N -0.577 118.104 119.070 -0.648 0.000 2.595 195 H HA 0.478 5.034 4.556 -0.001 0.000 0.265 195 H C 1.731 176.802 175.328 -0.429 0.000 0.953 195 H CA 0.538 56.161 56.048 -0.708 0.000 1.197 195 H CB 0.646 29.514 29.762 -1.490 0.000 1.438 195 H HN 0.254 nan 8.280 nan 0.000 0.531 196 V N -1.186 118.571 119.914 -0.261 0.000 3.240 196 V HA 0.274 4.394 4.120 -0.001 0.000 0.218 196 V C 0.261 176.262 176.094 -0.154 0.000 1.190 196 V CA 0.654 62.865 62.300 -0.148 0.000 1.280 196 V CB 0.696 32.400 31.823 -0.198 0.000 1.244 196 V HN 0.416 nan 8.190 nan 0.000 0.512 197 S N -1.405 114.180 115.700 -0.193 0.000 2.686 197 S HA 0.175 4.644 4.470 -0.001 0.000 0.273 197 S C -0.185 174.326 174.600 -0.150 0.000 1.060 197 S CA 0.090 58.201 58.200 -0.148 0.000 0.845 197 S CB 1.008 64.148 63.200 -0.100 0.000 1.086 197 S HN 0.283 nan 8.310 nan 0.000 0.461 198 D N 1.237 121.569 120.400 -0.113 0.000 2.123 198 D HA -0.007 4.632 4.640 -0.001 0.000 0.196 198 D C 2.170 178.421 176.300 -0.082 0.000 0.992 198 D CA 2.337 56.282 54.000 -0.092 0.000 0.833 198 D CB -0.284 40.474 40.800 -0.070 0.000 0.954 198 D HN 0.785 nan 8.370 nan 0.000 0.455 199 A N -0.332 122.445 122.820 -0.072 0.000 1.902 199 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 199 A C 2.426 179.966 177.584 -0.073 0.000 1.181 199 A CA 1.343 53.348 52.037 -0.054 0.000 0.623 199 A CB -0.762 18.218 19.000 -0.033 0.000 0.818 199 A HN 0.221 nan 8.150 nan 0.000 0.443 200 V N -0.311 119.525 119.914 -0.130 0.000 2.307 200 V HA -0.210 3.909 4.120 -0.001 0.000 0.245 200 V C 3.058 179.014 176.094 -0.229 0.000 1.045 200 V CA 1.869 64.033 62.300 -0.226 0.000 1.024 200 V CB -1.074 30.477 31.823 -0.455 0.000 0.651 200 V HN 0.614 nan 8.190 nan 0.000 0.449 201 A N -0.700 122.000 122.820 -0.200 0.000 1.902 201 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 201 A C 2.147 179.686 177.584 -0.074 0.000 1.181 201 A CA 1.554 53.507 52.037 -0.142 0.000 0.623 201 A CB -0.393 18.542 19.000 -0.108 0.000 0.818 201 A HN 0.542 nan 8.150 nan 0.000 0.443 202 Q N 0.304 120.069 119.800 -0.058 0.000 2.123 202 Q HA -0.088 4.252 4.340 -0.001 0.000 0.199 202 Q C 2.312 178.307 176.000 -0.008 0.000 0.966 202 Q CA 1.916 57.704 55.803 -0.024 0.000 0.845 202 Q CB -0.728 27.997 28.738 -0.021 0.000 0.907 202 Q HN 0.804 nan 8.270 nan 0.000 0.439 203 S N -0.810 114.883 115.700 -0.012 0.000 2.503 203 S HA 0.088 4.557 4.470 -0.001 0.000 0.217 203 S C 0.860 175.477 174.600 0.028 0.000 0.999 203 S CA -0.226 57.984 58.200 0.017 0.000 0.914 203 S CB -0.062 63.154 63.200 0.028 0.000 0.782 203 S HN 0.078 nan 8.310 nan 0.000 0.520 204 T N 3.792 118.347 114.554 0.000 0.000 2.814 204 T HA 0.381 4.730 4.350 -0.001 0.000 0.297 204 T C -0.045 174.667 174.700 0.020 0.000 0.956 204 T CA -0.321 61.795 62.100 0.026 0.000 1.123 204 T CB 0.480 69.340 68.868 -0.014 0.000 0.902 204 T HN 0.156 nan 8.240 nan 0.000 0.528 205 R N 2.589 123.096 120.500 0.012 0.000 2.389 205 R HA 0.399 4.738 4.340 -0.001 0.000 0.295 205 R C -0.176 176.101 176.300 -0.039 0.000 1.075 205 R CA -0.054 56.035 56.100 -0.019 0.000 1.005 205 R CB 0.046 30.295 30.300 -0.085 0.000 0.987 205 R HN 0.598 nan 8.270 nan 0.000 0.452 206 I N 5.552 126.122 120.570 -0.000 0.000 2.420 206 I HA 0.321 4.490 4.170 -0.001 0.000 0.282 206 I C 0.028 176.191 176.117 0.075 0.000 1.019 206 I CA -0.687 60.592 61.300 -0.034 0.000 1.130 206 I CB 0.710 38.649 38.000 -0.101 0.000 1.262 206 I HN 0.528 nan 8.210 nan 0.000 0.454 207 I N 2.810 123.403 120.570 0.038 0.000 2.577 207 I HA 0.528 4.698 4.170 -0.001 0.000 0.305 207 I C -1.075 175.232 176.117 0.316 0.000 0.986 207 I CA -0.774 60.606 61.300 0.133 0.000 1.189 207 I CB 1.558 39.564 38.000 0.010 0.000 1.355 207 I HN 0.439 nan 8.210 nan 0.000 0.476 208 Y N 3.095 123.576 120.300 0.302 0.000 2.360 208 Y HA 0.791 5.340 4.550 -0.001 0.000 0.337 208 Y C -0.093 175.974 175.900 0.280 0.000 1.039 208 Y CA -0.466 57.855 58.100 0.368 0.000 1.109 208 Y CB 1.706 40.402 38.460 0.394 0.000 1.201 208 Y HN 0.855 nan 8.280 nan 0.000 0.458 209 G N 1.417 109.592 108.800 -1.040 0.000 2.612 209 G HA2 0.553 4.512 3.960 -0.001 0.000 0.298 209 G HA3 0.553 4.512 3.960 -0.001 0.000 0.298 209 G C -0.728 173.524 174.900 -1.080 0.000 1.336 209 G CA -0.741 43.897 45.100 -0.771 0.000 0.953 209 G HN 1.442 nan 8.290 nan 0.000 0.482 210 G N -0.405 108.072 108.800 -0.538 0.000 2.421 210 G HA2 0.388 4.348 3.960 -0.001 0.000 0.360 210 G HA3 0.388 4.348 3.960 -0.001 0.000 0.360 210 G C 0.291 175.150 174.900 -0.069 0.000 1.219 210 G CA 0.208 45.111 45.100 -0.329 0.000 1.257 210 G HN 1.872 nan 8.290 nan 0.000 0.609 211 S N -1.960 113.719 115.700 -0.035 0.000 3.682 211 S HA -0.206 4.264 4.470 -0.001 0.000 0.354 211 S C 0.852 175.477 174.600 0.041 0.000 1.034 211 S CA 0.692 58.904 58.200 0.021 0.000 1.084 211 S CB -1.294 61.935 63.200 0.049 0.000 0.903 211 S HN 1.749 nan 8.310 nan 0.000 0.470 212 V N 2.177 122.096 119.914 0.007 0.000 2.555 212 V HA 0.573 4.693 4.120 -0.001 0.000 0.286 212 V C 1.016 177.065 176.094 -0.075 0.000 1.044 212 V CA 0.596 62.847 62.300 -0.082 0.000 1.026 212 V CB 1.380 33.054 31.823 -0.248 0.000 0.981 212 V HN 0.724 nan 8.190 nan 0.000 0.480 213 T N 1.188 115.694 114.554 -0.080 0.000 2.864 213 T HA 0.550 4.900 4.350 -0.001 0.000 0.289 213 T C 1.189 175.865 174.700 -0.041 0.000 1.082 213 T CA -0.007 62.073 62.100 -0.033 0.000 1.009 213 T CB 1.666 70.529 68.868 -0.007 0.000 1.234 213 T HN 0.639 nan 8.240 nan 0.000 0.526 214 G N -0.148 108.651 108.800 -0.002 0.000 2.432 214 G HA2 0.070 4.029 3.960 -0.001 0.000 0.219 214 G HA3 0.070 4.029 3.960 -0.001 0.000 0.219 214 G C 1.459 176.359 174.900 -0.001 0.000 1.135 214 G CA 0.750 45.853 45.100 0.006 0.000 0.767 214 G HN 1.106 nan 8.290 nan 0.000 0.550 215 G N 0.638 109.437 108.800 -0.001 0.000 2.408 215 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.217 215 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.217 215 G C 1.734 176.633 174.900 -0.001 0.000 1.150 215 G CA 1.067 46.169 45.100 0.002 0.000 0.776 215 G HN 0.421 nan 8.290 nan 0.000 0.542 216 N N -0.200 118.491 118.700 -0.015 0.000 2.336 216 N HA -0.074 4.666 4.740 -0.001 0.000 0.177 216 N C 2.391 177.887 175.510 -0.023 0.000 1.018 216 N CA 1.222 54.259 53.050 -0.022 0.000 0.878 216 N CB -0.572 37.878 38.487 -0.063 0.000 0.997 216 N HN 0.492 nan 8.380 nan 0.000 0.433 217 C N 1.087 120.344 119.300 -0.073 0.000 2.413 217 C HA 0.021 4.480 4.460 -0.001 0.000 0.276 217 C C 2.179 177.278 174.990 0.181 0.000 1.248 217 C CA 0.372 59.354 59.018 -0.059 0.000 1.742 217 C CB -0.991 26.662 27.740 -0.144 0.000 2.017 217 C HN 0.293 nan 8.230 nan 0.000 0.481 218 K N 0.980 121.446 120.400 0.110 0.000 2.032 218 K HA -0.205 4.114 4.320 -0.001 0.000 0.209 218 K C 2.293 178.959 176.600 0.110 0.000 1.048 218 K CA 2.044 58.398 56.287 0.113 0.000 0.927 218 K CB -0.385 32.154 32.500 0.065 0.000 0.712 218 K HN 0.675 nan 8.250 nan 0.000 0.441 219 E N 0.958 121.207 120.200 0.082 0.000 2.106 219 E HA -0.130 4.219 4.350 -0.001 0.000 0.192 219 E C 2.076 178.725 176.600 0.083 0.000 0.984 219 E CA 0.557 56.994 56.400 0.061 0.000 0.806 219 E CB 0.093 29.813 29.700 0.032 0.000 0.750 219 E HN 0.204 nan 8.360 nan 0.000 0.458 220 L N 0.210 121.517 121.223 0.142 0.000 2.027 220 L HA -0.140 4.200 4.340 -0.001 0.000 0.206 220 L C 2.533 179.552 176.870 0.248 0.000 1.074 220 L CA 1.081 56.037 54.840 0.192 0.000 0.745 220 L CB -0.340 41.919 42.059 0.335 0.000 0.898 220 L HN 0.172 nan 8.230 nan 0.000 0.433 221 A N -0.353 122.698 122.820 0.385 0.000 2.070 221 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 221 A C 2.383 180.036 177.584 0.115 0.000 1.159 221 A CA 1.694 53.891 52.037 0.267 0.000 0.656 221 A CB -0.575 18.601 19.000 0.293 0.000 0.800 221 A HN 0.544 nan 8.150 nan 0.000 0.453 222 S N -0.818 114.938 115.700 0.093 0.000 2.561 222 S HA 0.026 4.495 4.470 -0.001 0.000 0.225 222 S C 0.707 175.343 174.600 0.061 0.000 0.977 222 S CA -0.135 58.103 58.200 0.064 0.000 0.926 222 S CB -0.168 63.058 63.200 0.042 0.000 0.769 222 S HN 0.512 nan 8.310 nan 0.000 0.533 223 Q N 1.284 121.101 119.800 0.029 0.000 2.352 223 Q HA 0.215 4.554 4.340 -0.001 0.000 0.260 223 Q C 0.724 176.771 176.000 0.079 0.000 0.976 223 Q CA 0.227 56.006 55.803 -0.040 0.000 0.881 223 Q CB 0.328 29.019 28.738 -0.078 0.000 1.235 223 Q HN 0.652 nan 8.270 nan 0.000 0.419 224 H N 0.870 119.948 119.070 0.014 0.000 2.421 224 H HA -0.082 4.473 4.556 -0.001 0.000 0.298 224 H C 0.209 175.565 175.328 0.046 0.000 1.087 224 H CA 0.758 56.822 56.048 0.027 0.000 1.330 224 H CB 0.696 30.472 29.762 0.024 0.000 1.388 224 H HN 0.536 nan 8.280 nan 0.000 0.526 225 D N 0.705 121.204 120.400 0.164 0.000 2.402 225 D HA 0.084 4.724 4.640 -0.001 0.000 0.216 225 D C -0.429 175.988 176.300 0.196 0.000 1.128 225 D CA 0.168 54.268 54.000 0.167 0.000 0.833 225 D CB 1.039 41.943 40.800 0.174 0.000 0.971 225 D HN 0.048 nan 8.370 nan 0.000 0.503 226 V N 2.288 122.256 119.914 0.090 0.000 2.334 226 V HA 0.066 4.186 4.120 -0.001 0.000 0.267 226 V C 0.627 176.788 176.094 0.112 0.000 1.040 226 V CA -0.312 62.009 62.300 0.034 0.000 0.866 226 V CB 1.576 33.322 31.823 -0.128 0.000 1.019 226 V HN -0.043 nan 8.190 nan 0.000 0.468 227 D N 4.003 124.472 120.400 0.114 0.000 2.328 227 D HA 0.358 4.997 4.640 -0.001 0.000 0.221 227 D C 0.943 177.088 176.300 -0.259 0.000 1.072 227 D CA 1.014 55.055 54.000 0.069 0.000 0.850 227 D CB 1.153 41.990 40.800 0.063 0.000 0.922 227 D HN 0.775 nan 8.370 nan 0.000 0.516 228 G N -0.284 108.162 108.800 -0.589 0.000 2.339 228 G HA2 0.222 4.181 3.960 -0.001 0.000 0.275 228 G HA3 0.222 4.181 3.960 -0.001 0.000 0.275 228 G C -1.740 172.576 174.900 -0.973 0.000 1.323 228 G CA -1.052 43.237 45.100 -1.351 0.000 0.927 228 G HN 0.014 nan 8.290 nan 0.000 0.486 229 F N -1.118 118.758 119.950 -0.122 0.000 2.626 229 F HA 0.779 5.306 4.527 -0.000 0.000 0.311 229 F C -0.451 175.379 175.800 0.050 0.000 1.088 229 F CA -0.921 57.108 58.000 0.048 0.000 0.949 229 F CB 2.184 41.243 39.000 0.098 0.000 1.322 229 F HN 0.479 nan 8.300 nan 0.000 0.461 230 L N 2.890 124.259 121.223 0.243 0.000 2.318 230 L HA 0.722 5.061 4.340 -0.001 0.000 0.277 230 L C -1.208 175.723 176.870 0.102 0.000 1.008 230 L CA -0.616 54.302 54.840 0.131 0.000 0.846 230 L CB 1.028 43.120 42.059 0.055 0.000 1.220 230 L HN 0.356 nan 8.230 nan 0.000 0.423 231 V N 5.460 125.451 119.914 0.129 0.000 2.394 231 V HA 0.681 4.801 4.120 -0.001 0.000 0.282 231 V C 0.843 176.945 176.094 0.014 0.000 1.031 231 V CA 0.070 62.422 62.300 0.088 0.000 0.881 231 V CB 0.697 32.642 31.823 0.203 0.000 0.982 231 V HN 0.841 nan 8.190 nan 0.000 0.451 232 G N 3.200 112.005 108.800 0.008 0.000 2.722 232 G HA2 0.277 4.237 3.960 -0.001 0.000 0.201 232 G HA3 0.277 4.237 3.960 -0.001 0.000 0.201 232 G C 1.417 176.312 174.900 -0.009 0.000 1.926 232 G CA 0.530 45.634 45.100 0.006 0.000 0.872 232 G HN 0.902 nan 8.290 nan 0.000 0.581 233 G N 0.872 109.669 108.800 -0.006 0.000 2.503 233 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.221 233 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.221 233 G C 1.857 176.741 174.900 -0.027 0.000 1.131 233 G CA 1.872 46.963 45.100 -0.015 0.000 0.756 233 G HN 0.853 nan 8.290 nan 0.000 0.572 234 A N 0.790 123.603 122.820 -0.011 0.000 2.167 234 A HA 0.222 4.542 4.320 -0.001 0.000 0.214 234 A C 2.533 180.104 177.584 -0.021 0.000 1.151 234 A CA 1.659 53.703 52.037 0.011 0.000 0.735 234 A CB -0.327 18.703 19.000 0.051 0.000 0.802 234 A HN 0.645 nan 8.150 nan 0.000 0.467 235 S N -0.214 115.392 115.700 -0.157 0.000 2.515 235 S HA 0.045 4.514 4.470 -0.001 0.000 0.231 235 S C 1.251 175.638 174.600 -0.355 0.000 0.987 235 S CA 0.784 58.654 58.200 -0.550 0.000 0.936 235 S CB -0.461 62.385 63.200 -0.590 0.000 0.766 235 S HN 0.458 nan 8.310 nan 0.000 0.528 236 L N 0.038 121.130 121.223 -0.219 0.000 2.611 236 L HA 0.366 4.705 4.340 -0.001 0.000 0.229 236 L C 0.438 177.214 176.870 -0.155 0.000 1.137 236 L CA 0.086 54.765 54.840 -0.269 0.000 0.901 236 L CB -0.128 41.787 42.059 -0.240 0.000 1.098 236 L HN 0.133 nan 8.230 nan 0.000 0.456 237 K N -0.704 119.655 120.400 -0.069 0.000 2.400 237 K HA 0.383 4.703 4.320 -0.001 0.000 0.246 237 K C -1.838 174.799 176.600 0.061 0.000 0.995 237 K CA -1.828 54.453 56.287 -0.010 0.000 0.840 237 K CB 1.479 33.981 32.500 0.004 0.000 1.293 237 K HN -0.417 nan 8.250 nan 0.000 0.445 238 P HA -0.250 nan 4.420 nan 0.000 0.218 238 P C 0.633 177.990 177.300 0.094 0.000 1.148 238 P CA 1.273 64.413 63.100 0.067 0.000 0.822 238 P CB 0.089 31.810 31.700 0.035 0.000 0.784 239 E N -1.356 118.898 120.200 0.090 0.000 2.515 239 E HA -0.183 4.166 4.350 -0.001 0.000 0.201 239 E C 1.519 178.212 176.600 0.155 0.000 1.071 239 E CA 0.238 56.692 56.400 0.090 0.000 0.880 239 E CB -0.962 28.776 29.700 0.064 0.000 0.828 239 E HN 0.144 nan 8.360 nan 0.000 0.540 240 F N 1.829 121.789 119.950 0.017 0.000 2.216 240 F HA -0.126 4.401 4.527 0.000 0.000 0.300 240 F C 1.887 177.710 175.800 0.037 0.000 1.085 240 F CA 0.735 58.756 58.000 0.035 0.000 1.326 240 F CB -0.250 38.784 39.000 0.058 0.000 1.027 240 F HN -0.106 nan 8.300 nan 0.000 0.497 241 V N 0.401 120.323 119.914 0.014 0.000 2.343 241 V HA -0.310 3.809 4.120 -0.001 0.000 0.247 241 V C 2.196 178.238 176.094 -0.086 0.000 1.051 241 V CA 2.234 64.478 62.300 -0.093 0.000 1.036 241 V CB -0.705 31.107 31.823 -0.020 0.000 0.654 241 V HN 0.242 nan 8.190 nan 0.000 0.451 242 D N 0.023 120.412 120.400 -0.020 0.000 2.144 242 D HA -0.120 4.520 4.640 -0.001 0.000 0.199 242 D C 2.053 178.357 176.300 0.007 0.000 0.984 242 D CA 1.380 55.379 54.000 -0.002 0.000 0.834 242 D CB -0.115 40.696 40.800 0.019 0.000 0.955 242 D HN 0.437 nan 8.370 nan 0.000 0.465 243 I N 0.687 121.256 120.570 -0.002 0.000 2.315 243 I HA -0.190 3.980 4.170 -0.001 0.000 0.248 243 I C 2.447 178.623 176.117 0.098 0.000 1.117 243 I CA 0.561 61.892 61.300 0.052 0.000 1.404 243 I CB -0.131 37.904 38.000 0.057 0.000 1.071 243 I HN -0.080 nan 8.210 nan 0.000 0.419 244 I N 1.077 121.572 120.570 -0.125 0.000 2.208 244 I HA -0.282 3.888 4.170 -0.001 0.000 0.245 244 I C 1.302 177.417 176.117 -0.002 0.000 1.097 244 I CA 1.350 62.573 61.300 -0.128 0.000 1.363 244 I CB -0.364 37.438 38.000 -0.330 0.000 1.051 244 I HN 0.290 nan 8.210 nan 0.000 0.413 245 N N 0.972 119.640 118.700 -0.053 0.000 2.362 245 N HA 0.147 4.887 4.740 -0.001 0.000 0.211 245 N C 1.428 176.938 175.510 0.001 0.000 1.170 245 N CA 0.445 53.441 53.050 -0.091 0.000 0.828 245 N CB 0.333 38.773 38.487 -0.079 0.000 1.034 245 N HN 0.254 nan 8.380 nan 0.000 0.475 246 A N 0.683 123.558 122.820 0.093 0.000 1.978 246 A HA -0.136 4.184 4.320 -0.001 0.000 0.220 246 A C 2.006 179.605 177.584 0.026 0.000 1.170 246 A CA 1.318 53.431 52.037 0.126 0.000 0.636 246 A CB -0.162 19.055 19.000 0.362 0.000 0.810 246 A HN 0.152 nan 8.150 nan 0.000 0.448 247 K N -0.480 119.863 120.400 -0.095 0.000 2.476 247 K HA 0.120 4.440 4.320 -0.001 0.000 0.196 247 K C -0.111 176.610 176.600 0.201 0.000 1.025 247 K CA 0.072 56.313 56.287 -0.077 0.000 1.138 247 K CB -0.130 32.136 32.500 -0.389 0.000 0.860 247 K HN 0.752 nan 8.250 nan 0.000 0.515 248 H N 0.000 119.011 119.070 -0.098 0.000 2.539 248 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 248 H CA 0.000 56.013 56.048 -0.059 0.000 1.023 248 H CB 0.000 29.732 29.762 -0.050 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496