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 3f69_1_A DATA FIRST_RESID 3 DATA SEQUENCE TPSHLSDRYE LGEILGFGGM SEVHLARDLR DHRDVAVKVL RADLARDPSF DATA SEQUENCE YLRFRREAQN AAALNHPAIV AVYDTGEAET PAGPLPYIVM EYVDGVTLRD DATA SEQUENCE IVHTEGPMTP KRAIEVIADA CQALNFSHQN GIIHRDVKPA NILISATNAV DATA SEQUENCE KVVDFGIARA IXXXXXXXXX XXXXXXTAQY LSPEQARGDS VDARSDVYSL DATA SEQUENCE GCVLYEVLTG EPPFTGDSPV SVAYQHVRED PIPPSARHEG LSADLDAVVL DATA SEQUENCE KALAKNPENR YQTAAEMRAD LVRVHNGEPP EAPKV 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.679 174.700 -0.036 0.000 1.109 3 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 3 T CB 0.000 68.830 68.868 -0.063 0.000 0.612 4 P HA 0.442 nan 4.420 nan 0.000 0.277 4 P C 1.205 178.476 177.300 -0.048 0.000 1.271 4 P CA -0.418 62.673 63.100 -0.015 0.000 0.795 4 P CB 0.786 32.494 31.700 0.013 0.000 1.101 5 S N -1.490 114.208 115.700 -0.003 0.000 2.428 5 S HA -0.061 4.409 4.470 0.000 0.000 0.230 5 S C 0.303 174.732 174.600 -0.285 0.000 1.014 5 S CA 0.670 58.817 58.200 -0.087 0.000 0.957 5 S CB -0.769 62.451 63.200 0.033 0.000 0.784 5 S HN 0.631 nan 8.310 nan 0.000 0.499 6 H N -0.288 118.744 119.070 -0.064 0.000 2.768 6 H HA 0.678 5.234 4.556 0.000 0.000 0.371 6 H C -1.061 174.224 175.328 -0.071 0.000 1.151 6 H CA -0.797 55.213 56.048 -0.063 0.000 1.165 6 H CB 1.387 31.121 29.762 -0.047 0.000 1.722 6 H HN 0.084 nan 8.280 nan 0.000 0.543 7 L N 1.400 122.635 121.223 0.020 0.000 2.322 7 L HA 0.338 4.678 4.340 0.000 0.000 0.281 7 L C 0.158 177.071 176.870 0.071 0.000 1.014 7 L CA -0.769 54.050 54.840 -0.035 0.000 0.815 7 L CB 1.743 43.590 42.059 -0.354 0.000 1.247 7 L HN 0.833 nan 8.230 nan 0.000 0.421 8 S N 1.147 116.912 115.700 0.107 0.000 3.521 8 S HA -0.208 4.262 4.470 0.000 0.000 0.328 8 S C 0.519 175.148 174.600 0.049 0.000 1.165 8 S CA 0.992 59.267 58.200 0.126 0.000 0.941 8 S CB -1.064 62.279 63.200 0.239 0.000 0.951 8 S HN 1.002 nan 8.310 nan 0.000 0.539 9 D N -1.440 118.978 120.400 0.029 0.000 3.070 9 D HA -0.222 4.418 4.640 0.000 0.000 0.220 9 D C 0.914 177.179 176.300 -0.059 0.000 1.176 9 D CA 1.823 55.805 54.000 -0.029 0.000 0.924 9 D CB -0.519 40.252 40.800 -0.047 0.000 1.124 9 D HN 0.807 nan 8.370 nan 0.000 0.411 10 R N -1.153 119.293 120.500 -0.090 0.000 2.306 10 R HA 0.050 4.391 4.340 0.000 0.000 0.183 10 R C 0.026 176.102 176.300 -0.373 0.000 0.937 10 R CA 0.061 55.975 56.100 -0.309 0.000 1.118 10 R CB 0.564 30.550 30.300 -0.523 0.000 1.224 10 R HN 0.026 nan 8.270 nan 0.000 0.597 11 Y N 2.002 122.266 120.300 -0.059 0.000 2.367 11 Y HA 0.289 4.839 4.550 0.000 0.000 0.342 11 Y C -0.611 175.192 175.900 -0.161 0.000 0.979 11 Y CA -0.639 57.390 58.100 -0.119 0.000 1.161 11 Y CB 1.332 39.671 38.460 -0.202 0.000 1.155 11 Y HN 0.088 nan 8.280 nan 0.000 0.503 12 E N 5.066 125.225 120.200 -0.069 0.000 2.014 12 E HA 0.278 4.628 4.350 0.000 0.000 0.275 12 E C -0.940 175.517 176.600 -0.239 0.000 0.997 12 E CA -0.439 55.771 56.400 -0.317 0.000 0.804 12 E CB 0.440 29.953 29.700 -0.311 0.000 1.090 12 E HN 0.688 nan 8.360 nan 0.000 0.401 13 L N 4.023 125.084 121.223 -0.270 0.000 2.499 13 L HA 0.173 4.513 4.340 0.000 0.000 0.273 13 L C 0.950 177.751 176.870 -0.115 0.000 1.195 13 L CA 0.211 54.922 54.840 -0.216 0.000 0.882 13 L CB 0.521 42.359 42.059 -0.370 0.000 1.133 13 L HN 0.687 nan 8.230 nan 0.000 0.483 14 G N 2.523 111.317 108.800 -0.010 0.000 3.234 14 G HA2 0.366 4.326 3.960 0.000 0.000 0.159 14 G HA3 0.366 4.326 3.960 0.000 0.000 0.159 14 G C -0.675 174.272 174.900 0.079 0.000 1.175 14 G CA -0.432 44.673 45.100 0.008 0.000 0.900 14 G HN 0.681 nan 8.290 nan 0.000 0.621 15 E N -0.088 120.110 120.200 -0.004 0.000 2.392 15 E HA 0.285 4.635 4.350 0.000 0.000 0.259 15 E C -0.155 176.346 176.600 -0.165 0.000 1.108 15 E CA -0.482 55.888 56.400 -0.050 0.000 0.916 15 E CB 0.959 30.636 29.700 -0.039 0.000 0.989 15 E HN 0.163 nan 8.360 nan 0.000 0.432 16 I N 3.218 123.616 120.570 -0.287 0.000 2.471 16 I HA -0.060 4.111 4.170 0.000 0.000 0.286 16 I C 1.040 176.979 176.117 -0.296 0.000 1.079 16 I CA 0.030 61.031 61.300 -0.498 0.000 1.398 16 I CB 0.324 37.947 38.000 -0.627 0.000 1.403 16 I HN 0.774 nan 8.210 nan 0.000 0.530 17 L N 5.320 126.389 121.223 -0.256 0.000 2.270 17 L HA 0.210 4.551 4.340 0.000 0.000 0.210 17 L C 1.021 177.808 176.870 -0.138 0.000 1.104 17 L CA 0.353 55.123 54.840 -0.117 0.000 0.804 17 L CB -0.019 42.028 42.059 -0.019 0.000 0.937 17 L HN 0.840 nan 8.230 nan 0.000 0.450 18 G N -1.449 107.188 108.800 -0.271 0.000 2.519 18 G HA2 0.403 4.363 3.960 0.000 0.000 0.292 18 G HA3 0.403 4.363 3.960 0.000 0.000 0.292 18 G C -1.782 172.898 174.900 -0.367 0.000 1.507 18 G CA -0.680 44.301 45.100 -0.198 0.000 0.806 18 G HN -0.218 nan 8.290 nan 0.000 0.523 19 F N 0.254 120.193 119.950 -0.018 0.000 2.458 19 F HA 0.775 5.302 4.527 0.000 0.000 0.330 19 F C 1.026 176.833 175.800 0.011 0.000 1.082 19 F CA 0.330 58.323 58.000 -0.012 0.000 0.995 19 F CB 2.471 41.460 39.000 -0.019 0.000 1.170 19 F HN 0.731 nan 8.300 nan 0.000 0.478 20 G N 0.275 109.193 108.800 0.197 0.000 3.175 20 G HA2 0.468 4.428 3.960 0.000 0.000 0.255 20 G HA3 0.468 4.428 3.960 0.000 0.000 0.255 20 G C 0.712 175.696 174.900 0.141 0.000 1.352 20 G CA -0.276 44.910 45.100 0.144 0.000 1.037 20 G HN 0.855 nan 8.290 nan 0.000 0.556 21 G N 0.401 109.278 108.800 0.128 0.000 2.806 21 G HA2 -0.171 3.789 3.960 0.000 0.000 0.214 21 G HA3 -0.171 3.789 3.960 0.000 0.000 0.214 21 G C 1.560 176.526 174.900 0.110 0.000 1.331 21 G CA 2.176 47.351 45.100 0.126 0.000 0.807 21 G HN 0.805 nan 8.290 nan 0.000 0.644 22 M N -0.013 119.666 119.600 0.132 0.000 2.333 22 M HA 0.394 4.874 4.480 0.000 0.000 0.257 22 M C 0.131 176.432 176.300 0.001 0.000 1.078 22 M CA 0.060 55.386 55.300 0.044 0.000 1.005 22 M CB 0.850 33.544 32.600 0.156 0.000 1.444 22 M HN 0.215 nan 8.290 nan 0.000 0.496 23 S N 0.868 116.613 115.700 0.075 0.000 2.599 23 S HA 0.686 5.156 4.470 0.000 0.000 0.294 23 S C -0.879 173.761 174.600 0.068 0.000 1.094 23 S CA -0.893 57.332 58.200 0.041 0.000 0.931 23 S CB 2.035 65.346 63.200 0.184 0.000 1.093 23 S HN 0.450 nan 8.310 nan 0.000 0.488 24 E N 0.210 120.425 120.200 0.026 0.000 2.266 24 E HA 0.630 4.980 4.350 0.000 0.000 0.268 24 E C -1.499 175.073 176.600 -0.046 0.000 0.879 24 E CA -1.163 55.188 56.400 -0.082 0.000 0.762 24 E CB 1.810 31.403 29.700 -0.179 0.000 1.199 24 E HN 0.366 nan 8.360 nan 0.000 0.422 25 V N 3.308 123.136 119.914 -0.143 0.000 2.394 25 V HA 0.249 4.369 4.120 0.000 0.000 0.282 25 V C -0.131 175.875 176.094 -0.146 0.000 1.031 25 V CA -0.542 61.727 62.300 -0.052 0.000 0.881 25 V CB 0.884 32.690 31.823 -0.028 0.000 0.982 25 V HN 0.652 nan 8.190 nan 0.000 0.451 26 H N 3.545 122.557 119.070 -0.098 0.000 2.529 26 H HA 0.411 4.968 4.556 0.000 0.000 0.348 26 H C -0.455 174.820 175.328 -0.088 0.000 1.152 26 H CA -0.916 55.068 56.048 -0.106 0.000 1.202 26 H CB 2.529 32.224 29.762 -0.112 0.000 1.562 26 H HN 0.491 nan 8.280 nan 0.000 0.515 27 L N 2.306 123.525 121.223 -0.005 0.000 2.416 27 L HA 0.405 4.745 4.340 0.000 0.000 0.272 27 L C -0.418 176.394 176.870 -0.098 0.000 1.161 27 L CA 0.180 54.941 54.840 -0.131 0.000 0.845 27 L CB -0.063 41.859 42.059 -0.229 0.000 1.119 27 L HN 0.770 nan 8.230 nan 0.000 0.464 28 A N 5.215 127.958 122.820 -0.128 0.000 2.606 28 A HA 0.722 5.043 4.320 0.000 0.000 0.293 28 A C -0.854 176.701 177.584 -0.048 0.000 1.082 28 A CA -0.893 51.101 52.037 -0.071 0.000 0.685 28 A CB 1.122 20.104 19.000 -0.030 0.000 1.284 28 A HN 0.693 nan 8.150 nan 0.000 0.408 29 R N 1.390 121.868 120.500 -0.038 0.000 2.202 29 R HA 0.276 4.616 4.340 0.000 0.000 0.334 29 R C -1.026 175.271 176.300 -0.005 0.000 1.036 29 R CA -0.520 55.566 56.100 -0.023 0.000 0.878 29 R CB 0.869 31.146 30.300 -0.038 0.000 1.067 29 R HN 0.670 nan 8.270 nan 0.000 0.457 30 D N 4.508 124.914 120.400 0.011 0.000 2.359 30 D HA -0.012 4.628 4.640 0.000 0.000 0.250 30 D C 0.825 176.980 176.300 -0.243 0.000 1.264 30 D CA 0.063 53.987 54.000 -0.127 0.000 0.911 30 D CB 0.757 41.548 40.800 -0.014 0.000 1.056 30 D HN 0.511 nan 8.370 nan 0.000 0.499 31 L N 3.382 124.429 121.223 -0.292 0.000 2.465 31 L HA -0.030 4.310 4.340 0.000 0.000 0.224 31 L C 2.431 178.980 176.870 -0.534 0.000 1.145 31 L CA 0.339 54.988 54.840 -0.318 0.000 0.834 31 L CB -0.106 41.847 42.059 -0.175 0.000 0.944 31 L HN 0.324 nan 8.230 nan 0.000 0.451 32 R N 0.082 120.306 120.500 -0.459 0.000 2.105 32 R HA -0.042 4.299 4.340 0.000 0.000 0.214 32 R C 0.779 176.862 176.300 -0.361 0.000 1.091 32 R CA 1.048 56.918 56.100 -0.384 0.000 1.007 32 R CB 0.195 30.334 30.300 -0.269 0.000 0.912 32 R HN 0.204 nan 8.270 nan 0.000 0.450 33 D N 0.075 120.308 120.400 -0.278 0.000 2.339 33 D HA 0.064 4.704 4.640 0.000 0.000 0.217 33 D C -0.604 175.674 176.300 -0.037 0.000 1.050 33 D CA 0.155 54.083 54.000 -0.120 0.000 0.856 33 D CB -0.176 40.565 40.800 -0.098 0.000 0.922 33 D HN 0.291 nan 8.370 nan 0.000 0.518 34 H N 0.202 119.245 119.070 -0.045 0.000 2.592 34 H HA -0.229 4.328 4.556 0.001 0.000 0.323 34 H C 0.300 175.621 175.328 -0.012 0.000 1.117 34 H CA 0.974 57.006 56.048 -0.027 0.000 1.120 34 H CB -1.275 28.473 29.762 -0.024 0.000 1.561 34 H HN 0.278 nan 8.280 nan 0.000 0.409 35 R N -0.380 120.150 120.500 0.049 0.000 2.680 35 R HA 0.454 4.794 4.340 0.000 0.000 0.269 35 R C -1.608 174.729 176.300 0.061 0.000 1.026 35 R CA -1.091 55.047 56.100 0.065 0.000 0.889 35 R CB 1.640 31.974 30.300 0.057 0.000 1.241 35 R HN -0.043 nan 8.270 nan 0.000 0.463 36 D N 1.800 122.240 120.400 0.066 0.000 2.350 36 D HA 0.354 4.995 4.640 0.000 0.000 0.249 36 D C 0.209 176.566 176.300 0.094 0.000 1.119 36 D CA 0.002 54.002 54.000 0.000 0.000 0.886 36 D CB 1.757 42.486 40.800 -0.119 0.000 1.195 36 D HN 0.481 nan 8.370 nan 0.000 0.437 37 V N -1.427 118.527 119.914 0.067 0.000 3.158 37 V HA 0.938 5.059 4.120 0.000 0.000 0.311 37 V C -0.718 175.430 176.094 0.090 0.000 1.181 37 V CA -1.296 61.120 62.300 0.194 0.000 1.054 37 V CB 1.666 33.665 31.823 0.293 0.000 1.085 37 V HN 0.514 nan 8.190 nan 0.000 0.446 38 A N 0.865 123.767 122.820 0.137 0.000 2.318 38 A HA 0.858 5.178 4.320 0.000 0.000 0.324 38 A C -0.726 176.880 177.584 0.036 0.000 1.170 38 A CA -0.650 51.443 52.037 0.092 0.000 0.810 38 A CB 1.361 20.443 19.000 0.137 0.000 1.198 38 A HN 1.319 nan 8.150 nan 0.000 0.484 39 V N 2.999 122.926 119.914 0.021 0.000 2.444 39 V HA 0.372 4.493 4.120 0.000 0.000 0.294 39 V C 0.074 176.211 176.094 0.071 0.000 1.022 39 V CA -0.674 61.620 62.300 -0.009 0.000 0.850 39 V CB 1.627 33.366 31.823 -0.141 0.000 0.992 39 V HN 0.915 nan 8.190 nan 0.000 0.426 40 K N 4.653 125.125 120.400 0.119 0.000 2.234 40 K HA 0.718 5.038 4.320 0.000 0.000 0.277 40 K C -0.754 176.007 176.600 0.268 0.000 1.038 40 K CA -0.376 56.022 56.287 0.185 0.000 0.888 40 K CB 1.449 34.071 32.500 0.203 0.000 1.091 40 K HN 0.622 nan 8.250 nan 0.000 0.467 41 V N 1.573 121.574 119.914 0.146 0.000 3.074 41 V HA 0.520 4.641 4.120 0.000 0.000 0.314 41 V C -0.665 175.241 176.094 -0.314 0.000 1.117 41 V CA -1.416 60.871 62.300 -0.021 0.000 1.014 41 V CB 1.461 33.265 31.823 -0.032 0.000 1.057 41 V HN 0.690 nan 8.190 nan 0.000 0.438 42 L N 2.164 123.005 121.223 -0.637 0.000 2.331 42 L HA 0.486 4.826 4.340 0.000 0.000 0.278 42 L C 0.848 177.568 176.870 -0.249 0.000 1.106 42 L CA 0.046 54.509 54.840 -0.628 0.000 0.824 42 L CB 0.610 42.231 42.059 -0.729 0.000 1.142 42 L HN 0.670 nan 8.230 nan 0.000 0.443 43 R N 3.837 124.240 120.500 -0.162 0.000 2.494 43 R HA -0.075 4.266 4.340 0.000 0.000 0.291 43 R C 1.364 177.618 176.300 -0.076 0.000 0.953 43 R CA 0.485 56.541 56.100 -0.074 0.000 1.098 43 R CB 0.242 30.503 30.300 -0.064 0.000 0.911 43 R HN 0.928 nan 8.270 nan 0.000 0.407 44 A N 3.986 126.787 122.820 -0.032 0.000 1.948 44 A HA -0.262 4.058 4.320 0.000 0.000 0.220 44 A C 1.568 179.136 177.584 -0.025 0.000 1.177 44 A CA 2.020 54.045 52.037 -0.021 0.000 0.636 44 A CB -0.342 18.657 19.000 -0.002 0.000 0.815 44 A HN 0.906 nan 8.150 nan 0.000 0.449 45 D N 0.359 120.736 120.400 -0.039 0.000 2.144 45 D HA -0.130 4.510 4.640 0.000 0.000 0.200 45 D C 1.631 177.892 176.300 -0.066 0.000 0.978 45 D CA 1.061 55.034 54.000 -0.045 0.000 0.833 45 D CB -0.750 40.019 40.800 -0.052 0.000 0.961 45 D HN 0.494 nan 8.370 nan 0.000 0.470 46 L N 0.254 121.404 121.223 -0.122 0.000 2.552 46 L HA 0.161 4.501 4.340 0.000 0.000 0.227 46 L C 2.063 178.913 176.870 -0.033 0.000 1.146 46 L CA 0.325 55.053 54.840 -0.186 0.000 0.858 46 L CB -0.206 41.589 42.059 -0.440 0.000 0.969 46 L HN 0.001 nan 8.230 nan 0.000 0.451 47 A N -0.149 122.672 122.820 0.003 0.000 2.268 47 A HA 0.060 4.380 4.320 0.000 0.000 0.221 47 A C 1.993 179.635 177.584 0.096 0.000 1.287 47 A CA 0.460 52.552 52.037 0.092 0.000 0.902 47 A CB -0.383 18.660 19.000 0.071 0.000 0.877 47 A HN 0.390 nan 8.150 nan 0.000 0.487 48 R N -1.037 119.507 120.500 0.073 0.000 2.444 48 R HA 0.085 4.426 4.340 0.000 0.000 0.201 48 R C -0.620 175.730 176.300 0.083 0.000 0.861 48 R CA -0.284 55.844 56.100 0.046 0.000 1.034 48 R CB 0.160 30.473 30.300 0.022 0.000 1.347 48 R HN 0.236 nan 8.270 nan 0.000 0.659 49 D N 3.314 123.796 120.400 0.135 0.000 2.502 49 D HA -0.038 4.602 4.640 0.000 0.000 0.249 49 D C -1.481 174.960 176.300 0.235 0.000 1.188 49 D CA -0.868 53.259 54.000 0.211 0.000 0.890 49 D CB 1.147 42.184 40.800 0.394 0.000 1.140 49 D HN 0.085 nan 8.370 nan 0.000 0.505 50 P HA -0.157 nan 4.420 nan 0.000 0.217 50 P C 1.255 178.649 177.300 0.157 0.000 1.151 50 P CA 0.891 64.079 63.100 0.148 0.000 0.828 50 P CB 0.117 31.860 31.700 0.072 0.000 0.788 51 S N -0.852 114.897 115.700 0.081 0.000 2.402 51 S HA -0.190 4.280 4.470 0.000 0.000 0.233 51 S C 1.839 176.375 174.600 -0.107 0.000 1.030 51 S CA 1.197 59.365 58.200 -0.053 0.000 1.003 51 S CB -1.684 61.414 63.200 -0.169 0.000 0.813 51 S HN 0.018 nan 8.310 nan 0.000 0.477 52 F N 0.057 120.075 119.950 0.113 0.000 2.220 52 F HA 0.224 4.751 4.527 0.000 0.000 0.290 52 F C 2.408 178.306 175.800 0.164 0.000 1.080 52 F CA 0.282 58.354 58.000 0.120 0.000 1.318 52 F CB -0.933 38.120 39.000 0.088 0.000 1.063 52 F HN 0.108 nan 8.300 nan 0.000 0.498 53 Y N 0.984 121.432 120.300 0.247 0.000 2.114 53 Y HA -0.302 4.249 4.550 0.001 0.000 0.282 53 Y C 2.152 178.157 175.900 0.175 0.000 1.165 53 Y CA 1.817 60.027 58.100 0.183 0.000 1.148 53 Y CB -0.560 37.972 38.460 0.121 0.000 0.972 53 Y HN -0.030 nan 8.280 nan 0.000 0.504 54 L N -0.424 120.959 121.223 0.268 0.000 1.994 54 L HA -0.241 4.100 4.340 0.000 0.000 0.208 54 L C 2.711 179.621 176.870 0.067 0.000 1.071 54 L CA 1.816 56.743 54.840 0.145 0.000 0.745 54 L CB -0.652 41.479 42.059 0.119 0.000 0.892 54 L HN 0.134 nan 8.230 nan 0.000 0.431 55 R N -0.292 120.250 120.500 0.071 0.000 2.103 55 R HA -0.252 4.088 4.340 0.000 0.000 0.242 55 R C 2.345 178.696 176.300 0.085 0.000 1.142 55 R CA 1.953 58.082 56.100 0.048 0.000 0.960 55 R CB -0.341 29.967 30.300 0.013 0.000 0.858 55 R HN 0.238 nan 8.270 nan 0.000 0.439 56 F N 0.901 120.841 119.950 -0.017 0.000 2.187 56 F HA -0.013 4.515 4.527 0.001 0.000 0.295 56 F C 2.542 178.273 175.800 -0.116 0.000 1.091 56 F CA 1.347 59.319 58.000 -0.046 0.000 1.308 56 F CB -0.175 38.800 39.000 -0.041 0.000 1.030 56 F HN -0.104 nan 8.300 nan 0.000 0.487 57 R N 0.360 120.811 120.500 -0.081 0.000 2.120 57 R HA -0.181 4.159 4.340 0.000 0.000 0.234 57 R C 2.540 178.735 176.300 -0.175 0.000 1.123 57 R CA 1.503 57.493 56.100 -0.184 0.000 0.975 57 R CB -0.323 29.863 30.300 -0.191 0.000 0.866 57 R HN 0.280 nan 8.270 nan 0.000 0.446 58 R N 0.579 121.005 120.500 -0.123 0.000 2.073 58 R HA -0.097 4.243 4.340 0.000 0.000 0.229 58 R C 1.608 177.818 176.300 -0.151 0.000 1.120 58 R CA 1.600 57.637 56.100 -0.105 0.000 0.967 58 R CB -0.031 30.233 30.300 -0.061 0.000 0.862 58 R HN 0.328 nan 8.270 nan 0.000 0.436 59 E N -0.021 120.055 120.200 -0.207 0.000 2.153 59 E HA -0.169 4.181 4.350 0.000 0.000 0.194 59 E C 1.823 178.227 176.600 -0.327 0.000 0.988 59 E CA 1.123 57.373 56.400 -0.251 0.000 0.811 59 E CB 0.013 29.542 29.700 -0.285 0.000 0.746 59 E HN 0.475 nan 8.360 nan 0.000 0.466 60 A N 1.151 123.706 122.820 -0.443 0.000 1.855 60 A HA -0.191 4.129 4.320 0.000 0.000 0.213 60 A C 2.125 179.572 177.584 -0.227 0.000 1.195 60 A CA 1.303 53.102 52.037 -0.395 0.000 0.610 60 A CB -0.458 18.258 19.000 -0.473 0.000 0.837 60 A HN 0.119 nan 8.150 nan 0.000 0.444 61 Q N 0.345 120.033 119.800 -0.187 0.000 2.226 61 Q HA -0.063 4.277 4.340 0.000 0.000 0.204 61 Q C 1.003 176.944 176.000 -0.098 0.000 0.975 61 Q CA 1.748 57.478 55.803 -0.121 0.000 0.866 61 Q CB -0.244 28.439 28.738 -0.093 0.000 0.915 61 Q HN 0.712 nan 8.270 nan 0.000 0.440 62 N N -0.189 118.446 118.700 -0.107 0.000 2.273 62 N HA 0.250 4.990 4.740 0.000 0.000 0.231 62 N C -0.945 174.515 175.510 -0.084 0.000 1.134 62 N CA 0.086 53.087 53.050 -0.081 0.000 0.856 62 N CB 0.570 39.016 38.487 -0.068 0.000 1.068 62 N HN 0.196 nan 8.380 nan 0.000 0.510 63 A N 0.931 123.688 122.820 -0.104 0.000 2.520 63 A HA 0.341 4.661 4.320 0.000 0.000 0.235 63 A C 0.606 178.148 177.584 -0.070 0.000 1.065 63 A CA -0.128 51.852 52.037 -0.096 0.000 0.764 63 A CB 0.211 19.145 19.000 -0.110 0.000 1.002 63 A HN 0.300 nan 8.150 nan 0.000 0.502 64 A N 2.016 124.799 122.820 -0.061 0.000 2.475 64 A HA 0.504 4.824 4.320 0.000 0.000 0.293 64 A C 0.723 178.249 177.584 -0.097 0.000 1.252 64 A CA 0.370 52.360 52.037 -0.078 0.000 0.920 64 A CB -0.722 18.225 19.000 -0.088 0.000 1.125 64 A HN 1.977 nan 8.150 nan 0.000 0.528 65 A N 4.568 127.345 122.820 -0.071 0.000 3.016 65 A HA 0.562 4.883 4.320 0.000 0.000 0.303 65 A C 0.009 177.570 177.584 -0.037 0.000 1.507 65 A CA -0.300 51.705 52.037 -0.053 0.000 1.196 65 A CB -0.396 18.590 19.000 -0.022 0.000 1.169 65 A HN 0.779 nan 8.150 nan 0.000 0.544 66 L N 1.040 122.219 121.223 -0.074 0.000 2.360 66 L HA 0.401 4.741 4.340 0.000 0.000 0.271 66 L C 0.334 177.202 176.870 -0.002 0.000 1.057 66 L CA -0.804 54.035 54.840 -0.001 0.000 0.803 66 L CB 1.438 43.447 42.059 -0.085 0.000 1.207 66 L HN 0.658 nan 8.230 nan 0.000 0.445 67 N N 1.664 120.391 118.700 0.045 0.000 2.696 67 N HA 0.255 4.995 4.740 0.000 0.000 0.246 67 N C -1.207 174.101 175.510 -0.337 0.000 1.057 67 N CA -0.261 52.744 53.050 -0.075 0.000 0.867 67 N CB 0.303 38.795 38.487 0.009 0.000 1.141 67 N HN 0.528 nan 8.380 nan 0.000 0.517 68 H N 2.714 121.521 119.070 -0.437 0.000 3.038 68 H HA 0.301 4.858 4.556 0.000 0.000 0.362 68 H C -2.310 172.854 175.328 -0.273 0.000 1.167 68 H CA -1.288 54.429 56.048 -0.551 0.000 1.197 68 H CB 2.361 31.607 29.762 -0.860 0.000 1.840 68 H HN 0.217 nan 8.280 nan 0.000 0.540 69 P HA -0.113 nan 4.420 nan 0.000 0.217 69 P C 0.775 178.059 177.300 -0.027 0.000 1.151 69 P CA 2.151 65.100 63.100 -0.252 0.000 0.849 69 P CB 0.125 31.610 31.700 -0.357 0.000 0.787 70 A N -1.800 121.158 122.820 0.230 0.000 2.307 70 A HA 0.177 4.497 4.320 0.000 0.000 0.218 70 A C 0.811 178.485 177.584 0.149 0.000 1.228 70 A CA 0.094 52.243 52.037 0.187 0.000 0.857 70 A CB -0.630 18.484 19.000 0.190 0.000 0.897 70 A HN 0.125 nan 8.150 nan 0.000 0.495 71 I N 0.856 121.505 120.570 0.131 0.000 2.406 71 I HA 0.220 4.391 4.170 0.000 0.000 0.290 71 I C -0.596 175.541 176.117 0.034 0.000 0.999 71 I CA -0.984 60.371 61.300 0.092 0.000 1.124 71 I CB 2.113 40.097 38.000 -0.027 0.000 1.289 71 I HN -0.208 nan 8.210 nan 0.000 0.441 72 V N 6.023 125.972 119.914 0.058 0.000 2.485 72 V HA 0.113 4.233 4.120 0.000 0.000 0.287 72 V C 0.986 177.035 176.094 -0.076 0.000 1.022 72 V CA -0.251 62.041 62.300 -0.013 0.000 1.067 72 V CB 0.613 32.438 31.823 0.003 0.000 0.967 72 V HN 0.863 nan 8.190 nan 0.000 0.479 73 A N 5.672 128.404 122.820 -0.147 0.000 2.406 73 A HA 0.549 4.869 4.320 0.000 0.000 0.243 73 A C -0.141 177.260 177.584 -0.306 0.000 1.082 73 A CA -0.273 51.652 52.037 -0.188 0.000 0.786 73 A CB 0.473 19.400 19.000 -0.122 0.000 1.029 73 A HN 0.681 nan 8.150 nan 0.000 0.495 74 V N 1.888 121.690 119.914 -0.187 0.000 2.398 74 V HA 0.246 4.366 4.120 0.000 0.000 0.286 74 V C 0.003 176.087 176.094 -0.016 0.000 1.026 74 V CA -0.181 62.023 62.300 -0.161 0.000 0.868 74 V CB 0.868 32.646 31.823 -0.074 0.000 0.982 74 V HN 0.907 nan 8.190 nan 0.000 0.443 75 Y N 1.463 121.781 120.300 0.030 0.000 2.301 75 Y HA 0.304 4.854 4.550 0.000 0.000 0.295 75 Y C 0.965 176.895 175.900 0.050 0.000 1.126 75 Y CA 0.129 58.258 58.100 0.049 0.000 1.154 75 Y CB 0.286 38.794 38.460 0.080 0.000 1.075 75 Y HN 0.666 nan 8.280 nan 0.000 0.534 76 D N -1.991 118.533 120.400 0.208 0.000 2.622 76 D HA 0.382 5.023 4.640 0.000 0.000 0.255 76 D C -1.232 175.095 176.300 0.045 0.000 1.246 76 D CA -0.251 53.835 54.000 0.143 0.000 0.795 76 D CB 1.785 42.730 40.800 0.241 0.000 1.369 76 D HN 0.063 nan 8.370 nan 0.000 0.425 77 T N -1.353 113.183 114.554 -0.029 0.000 2.903 77 T HA 0.903 5.253 4.350 0.000 0.000 0.299 77 T C 0.015 174.507 174.700 -0.346 0.000 1.093 77 T CA -0.512 61.477 62.100 -0.186 0.000 1.002 77 T CB 1.825 70.593 68.868 -0.167 0.000 1.127 77 T HN 0.550 nan 8.240 nan 0.000 0.488 78 G N 0.194 108.501 108.800 -0.822 0.000 2.663 78 G HA2 0.676 4.636 3.960 0.000 0.000 0.299 78 G HA3 0.676 4.636 3.960 0.000 0.000 0.299 78 G C -2.064 172.341 174.900 -0.825 0.000 1.372 78 G CA -0.982 43.531 45.100 -0.978 0.000 0.781 78 G HN 0.809 nan 8.290 nan 0.000 0.491 79 E N -0.521 119.499 120.200 -0.299 0.000 2.334 79 E HA 0.525 4.875 4.350 0.000 0.000 0.280 79 E C -0.012 176.747 176.600 0.265 0.000 0.899 79 E CA -0.665 55.763 56.400 0.047 0.000 0.813 79 E CB 2.039 31.788 29.700 0.082 0.000 1.318 79 E HN 0.763 nan 8.360 nan 0.000 0.399 80 A N 2.749 125.806 122.820 0.395 0.000 2.250 80 A HA 0.476 4.796 4.320 0.000 0.000 0.283 80 A C -0.047 177.646 177.584 0.182 0.000 1.206 80 A CA -0.339 51.876 52.037 0.297 0.000 0.840 80 A CB 0.512 19.645 19.000 0.222 0.000 1.220 80 A HN 0.643 nan 8.150 nan 0.000 0.505 81 E N 0.488 120.764 120.200 0.127 0.000 3.108 81 E HA 0.242 4.592 4.350 0.000 0.000 0.228 81 E C -0.800 175.838 176.600 0.064 0.000 1.176 81 E CA -0.299 56.155 56.400 0.090 0.000 0.881 81 E CB 0.989 30.733 29.700 0.074 0.000 1.354 81 E HN 0.758 nan 8.360 nan 0.000 0.400 82 T N -1.173 113.417 114.554 0.061 0.000 2.918 82 T HA 0.160 4.510 4.350 0.000 0.000 0.302 82 T C -1.204 173.515 174.700 0.031 0.000 1.045 82 T CA -1.474 60.651 62.100 0.040 0.000 1.114 82 T CB 1.065 69.954 68.868 0.035 0.000 0.965 82 T HN 0.044 nan 8.240 nan 0.000 0.540 83 P HA -0.071 nan 4.420 nan 0.000 0.221 83 P C 1.461 178.768 177.300 0.012 0.000 1.145 83 P CA 1.135 64.245 63.100 0.016 0.000 0.795 83 P CB -0.232 31.475 31.700 0.012 0.000 0.775 84 A N -0.349 122.479 122.820 0.013 0.000 1.898 84 A HA 0.340 4.660 4.320 0.000 0.000 0.216 84 A C 1.332 178.919 177.584 0.005 0.000 1.181 84 A CA 1.593 53.635 52.037 0.008 0.000 0.620 84 A CB -0.961 18.045 19.000 0.010 0.000 0.819 84 A HN 0.421 nan 8.150 nan 0.000 0.442 85 G N -2.939 105.870 108.800 0.015 0.000 2.349 85 G HA2 0.449 4.409 3.960 0.000 0.000 0.294 85 G HA3 0.449 4.409 3.960 0.000 0.000 0.294 85 G C -3.612 171.315 174.900 0.046 0.000 1.380 85 G CA -0.754 44.351 45.100 0.008 0.000 0.811 85 G HN -0.083 nan 8.290 nan 0.000 0.519 86 P HA 0.427 nan 4.420 nan 0.000 0.271 86 P C -0.732 176.735 177.300 0.278 0.000 1.226 86 P CA -0.179 63.011 63.100 0.151 0.000 0.765 86 P CB 1.126 32.904 31.700 0.130 0.000 0.835 87 L N 7.147 128.523 121.223 0.254 0.000 2.342 87 L HA 0.543 4.883 4.340 0.000 0.000 0.276 87 L C -2.541 174.476 176.870 0.245 0.000 0.997 87 L CA -2.581 52.394 54.840 0.225 0.000 0.838 87 L CB 1.552 43.692 42.059 0.135 0.000 1.224 87 L HN 0.210 nan 8.230 nan 0.000 0.416 88 P HA 0.391 nan 4.420 nan 0.000 0.281 88 P C -1.856 175.634 177.300 0.317 0.000 1.249 88 P CA -0.116 63.058 63.100 0.123 0.000 0.810 88 P CB 1.131 32.844 31.700 0.022 0.000 1.008 89 Y N -0.928 119.526 120.300 0.258 0.000 2.604 89 Y HA 0.693 5.243 4.550 0.000 0.000 0.331 89 Y C -1.553 174.407 175.900 0.099 0.000 1.158 89 Y CA -1.415 56.814 58.100 0.215 0.000 1.056 89 Y CB 0.648 39.125 38.460 0.028 0.000 1.330 89 Y HN 0.139 nan 8.280 nan 0.000 0.457 90 I N 2.949 123.665 120.570 0.244 0.000 2.465 90 I HA 0.600 4.770 4.170 0.000 0.000 0.291 90 I C -0.921 175.250 176.117 0.090 0.000 1.014 90 I CA -1.403 59.940 61.300 0.071 0.000 1.093 90 I CB 2.043 40.030 38.000 -0.021 0.000 1.267 90 I HN 0.479 nan 8.210 nan 0.000 0.431 91 V N 6.744 126.681 119.914 0.039 0.000 2.427 91 V HA 0.534 4.654 4.120 0.000 0.000 0.286 91 V C 0.145 176.230 176.094 -0.015 0.000 1.034 91 V CA -0.287 62.002 62.300 -0.019 0.000 0.893 91 V CB 1.375 33.151 31.823 -0.078 0.000 0.982 91 V HN 0.685 nan 8.190 nan 0.000 0.452 92 M N 1.986 121.543 119.600 -0.072 0.000 2.631 92 M HA 0.475 4.955 4.480 0.000 0.000 0.288 92 M C -0.238 175.833 176.300 -0.381 0.000 1.260 92 M CA -0.687 54.431 55.300 -0.303 0.000 0.842 92 M CB 2.216 34.721 32.600 -0.160 0.000 1.743 92 M HN 0.631 nan 8.290 nan 0.000 0.461 93 E N 1.306 121.093 120.200 -0.688 0.000 2.608 93 E HA -0.089 4.262 4.350 0.000 0.000 0.259 93 E C -1.732 174.886 176.600 0.031 0.000 0.951 93 E CA 0.392 56.635 56.400 -0.261 0.000 0.945 93 E CB 0.555 30.129 29.700 -0.210 0.000 0.916 93 E HN 0.509 nan 8.360 nan 0.000 0.477 94 Y N 4.007 124.328 120.300 0.035 0.000 2.323 94 Y HA 0.409 4.959 4.550 0.001 0.000 0.331 94 Y C -1.075 174.842 175.900 0.029 0.000 1.092 94 Y CA -0.897 57.223 58.100 0.034 0.000 1.150 94 Y CB 1.076 39.573 38.460 0.062 0.000 1.200 94 Y HN 0.197 nan 8.280 nan 0.000 0.472 95 V N 6.265 125.815 119.914 -0.606 0.000 2.326 95 V HA 0.103 4.223 4.120 0.000 0.000 0.281 95 V C -0.684 174.904 176.094 -0.844 0.000 1.015 95 V CA -0.872 61.094 62.300 -0.556 0.000 0.823 95 V CB 1.179 32.860 31.823 -0.237 0.000 1.009 95 V HN 0.773 nan 8.190 nan 0.000 0.436 96 D N 4.407 124.313 120.400 -0.825 0.000 2.441 96 D HA 0.488 5.128 4.640 0.000 0.000 0.243 96 D C 0.457 176.633 176.300 -0.207 0.000 1.257 96 D CA 1.064 54.781 54.000 -0.471 0.000 1.027 96 D CB 0.320 40.998 40.800 -0.204 0.000 1.084 96 D HN 0.729 nan 8.370 nan 0.000 0.514 97 G N 0.733 109.443 108.800 -0.151 0.000 2.588 97 G HA2 0.542 4.502 3.960 0.000 0.000 0.281 97 G HA3 0.542 4.502 3.960 0.000 0.000 0.281 97 G C -1.048 173.828 174.900 -0.040 0.000 1.223 97 G CA -0.019 45.033 45.100 -0.079 0.000 0.871 97 G HN 0.695 nan 8.290 nan 0.000 0.492 98 V N -2.188 117.708 119.914 -0.030 0.000 3.159 98 V HA 0.891 5.011 4.120 0.000 0.000 0.308 98 V C 0.179 176.264 176.094 -0.014 0.000 1.190 98 V CA 0.037 62.331 62.300 -0.010 0.000 1.037 98 V CB 1.168 32.993 31.823 0.004 0.000 1.060 98 V HN 1.616 nan 8.190 nan 0.000 0.437 99 T N -0.187 114.365 114.554 -0.005 0.000 2.899 99 T HA 0.430 4.780 4.350 0.000 0.000 0.295 99 T C 1.132 175.826 174.700 -0.010 0.000 1.033 99 T CA -0.286 61.806 62.100 -0.012 0.000 1.084 99 T CB 1.067 69.931 68.868 -0.006 0.000 0.979 99 T HN 0.772 nan 8.240 nan 0.000 0.532 100 L N 0.646 121.853 121.223 -0.027 0.000 2.081 100 L HA -0.154 4.186 4.340 0.000 0.000 0.212 100 L C 3.206 180.075 176.870 -0.002 0.000 1.080 100 L CA 1.619 56.444 54.840 -0.025 0.000 0.754 100 L CB -0.456 41.572 42.059 -0.053 0.000 0.893 100 L HN 0.831 nan 8.230 nan 0.000 0.433 101 R N 0.081 120.579 120.500 -0.002 0.000 2.091 101 R HA -0.203 4.137 4.340 0.000 0.000 0.238 101 R C 1.723 178.066 176.300 0.071 0.000 1.136 101 R CA 1.994 58.113 56.100 0.031 0.000 0.959 101 R CB -0.208 30.105 30.300 0.021 0.000 0.856 101 R HN 0.423 nan 8.270 nan 0.000 0.437 102 D N 0.380 120.816 120.400 0.060 0.000 2.117 102 D HA -0.117 4.523 4.640 0.000 0.000 0.198 102 D C 2.029 178.383 176.300 0.091 0.000 0.982 102 D CA 1.130 55.186 54.000 0.094 0.000 0.828 102 D CB -0.132 40.706 40.800 0.064 0.000 0.967 102 D HN 0.315 nan 8.370 nan 0.000 0.464 103 I N 0.704 121.302 120.570 0.047 0.000 2.113 103 I HA -0.244 3.926 4.170 0.000 0.000 0.238 103 I C 2.504 178.637 176.117 0.026 0.000 1.070 103 I CA 0.711 62.026 61.300 0.025 0.000 1.332 103 I CB -0.262 37.741 38.000 0.005 0.000 1.044 103 I HN -0.137 nan 8.210 nan 0.000 0.402 104 V N 0.565 120.501 119.914 0.037 0.000 2.380 104 V HA -0.349 3.771 4.120 0.000 0.000 0.251 104 V C 2.454 178.588 176.094 0.067 0.000 1.063 104 V CA 2.522 64.847 62.300 0.042 0.000 1.055 104 V CB -1.031 30.827 31.823 0.057 0.000 0.657 104 V HN 0.548 nan 8.190 nan 0.000 0.455 105 H N 0.631 119.712 119.070 0.019 0.000 2.384 105 H HA -0.086 4.471 4.556 0.001 0.000 0.300 105 H C 2.377 177.717 175.328 0.020 0.000 1.057 105 H CA 1.981 58.044 56.048 0.025 0.000 1.370 105 H CB -0.104 29.676 29.762 0.029 0.000 1.417 105 H HN 0.516 nan 8.280 nan 0.000 0.527 106 T N -2.535 111.933 114.554 -0.144 0.000 3.035 106 T HA 0.054 4.404 4.350 0.000 0.000 0.259 106 T C 1.593 176.221 174.700 -0.120 0.000 1.078 106 T CA 1.047 63.032 62.100 -0.191 0.000 1.132 106 T CB 0.114 68.957 68.868 -0.042 0.000 0.900 106 T HN 0.439 nan 8.240 nan 0.000 0.480 107 E N 0.258 120.419 120.200 -0.066 0.000 2.465 107 E HA 0.455 4.805 4.350 0.000 0.000 0.209 107 E C 0.991 177.570 176.600 -0.035 0.000 0.951 107 E CA 0.096 56.470 56.400 -0.042 0.000 0.997 107 E CB 0.896 30.581 29.700 -0.024 0.000 1.025 107 E HN 0.688 nan 8.360 nan 0.000 0.500 108 G N 2.005 110.785 108.800 -0.034 0.000 2.728 108 G HA2 -0.192 3.768 3.960 0.000 0.000 0.294 108 G HA3 -0.192 3.768 3.960 0.000 0.000 0.294 108 G C -2.675 172.208 174.900 -0.028 0.000 1.342 108 G CA -1.010 44.079 45.100 -0.018 0.000 0.866 108 G HN -0.059 nan 8.290 nan 0.000 0.534 109 P HA 0.291 nan 4.420 nan 0.000 0.266 109 P C 0.597 177.829 177.300 -0.114 0.000 1.195 109 P CA 0.241 63.266 63.100 -0.125 0.000 0.768 109 P CB 0.322 31.844 31.700 -0.296 0.000 0.838 110 M N 0.980 120.515 119.600 -0.108 0.000 2.163 110 M HA 0.176 4.656 4.480 0.000 0.000 0.305 110 M C 1.000 177.240 176.300 -0.100 0.000 1.166 110 M CA -0.103 55.148 55.300 -0.082 0.000 1.132 110 M CB 0.290 32.853 32.600 -0.062 0.000 1.413 110 M HN 0.356 nan 8.290 nan 0.000 0.478 111 T N -1.694 112.820 114.554 -0.066 0.000 2.898 111 T HA 0.168 4.518 4.350 0.000 0.000 0.301 111 T C -2.158 172.498 174.700 -0.074 0.000 1.049 111 T CA -1.503 60.559 62.100 -0.063 0.000 1.095 111 T CB 0.308 69.150 68.868 -0.044 0.000 0.976 111 T HN 0.373 nan 8.240 nan 0.000 0.539 112 P HA -0.128 nan 4.420 nan 0.000 0.216 112 P C 1.452 178.705 177.300 -0.078 0.000 1.157 112 P CA 1.375 64.427 63.100 -0.079 0.000 0.880 112 P CB 0.066 31.720 31.700 -0.077 0.000 0.791 113 K N -0.723 119.617 120.400 -0.099 0.000 2.009 113 K HA -0.185 4.135 4.320 0.000 0.000 0.210 113 K C 2.373 178.959 176.600 -0.022 0.000 1.049 113 K CA 1.522 57.733 56.287 -0.127 0.000 0.929 113 K CB -0.345 32.057 32.500 -0.164 0.000 0.714 113 K HN -0.072 nan 8.250 nan 0.000 0.440 114 R N 1.184 121.672 120.500 -0.021 0.000 2.073 114 R HA -0.109 4.231 4.340 0.000 0.000 0.234 114 R C 2.116 178.414 176.300 -0.004 0.000 1.134 114 R CA 1.695 57.794 56.100 -0.002 0.000 0.952 114 R CB -0.633 29.658 30.300 -0.015 0.000 0.850 114 R HN 0.219 nan 8.270 nan 0.000 0.433 115 A N 0.735 123.540 122.820 -0.026 0.000 1.892 115 A HA -0.184 4.136 4.320 0.000 0.000 0.218 115 A C 2.300 179.877 177.584 -0.010 0.000 1.188 115 A CA 1.934 53.953 52.037 -0.030 0.000 0.631 115 A CB -0.753 18.215 19.000 -0.053 0.000 0.822 115 A HN 0.425 nan 8.150 nan 0.000 0.447 116 I N -0.456 120.119 120.570 0.009 0.000 2.208 116 I HA -0.289 3.881 4.170 0.000 0.000 0.245 116 I C 2.538 178.687 176.117 0.054 0.000 1.097 116 I CA 1.783 63.108 61.300 0.042 0.000 1.363 116 I CB -0.505 37.551 38.000 0.093 0.000 1.051 116 I HN 0.464 nan 8.210 nan 0.000 0.413 117 E N 0.254 120.500 120.200 0.077 0.000 2.051 117 E HA -0.190 4.160 4.350 0.000 0.000 0.192 117 E C 2.318 178.921 176.600 0.005 0.000 0.991 117 E CA 1.436 57.861 56.400 0.041 0.000 0.799 117 E CB -0.160 29.570 29.700 0.049 0.000 0.748 117 E HN 0.302 nan 8.360 nan 0.000 0.449 118 V N 1.735 121.648 119.914 -0.001 0.000 2.295 118 V HA -0.240 3.881 4.120 0.000 0.000 0.246 118 V C 2.242 178.321 176.094 -0.025 0.000 1.049 118 V CA 1.304 63.594 62.300 -0.017 0.000 1.024 118 V CB -0.331 31.478 31.823 -0.023 0.000 0.648 118 V HN 0.290 nan 8.190 nan 0.000 0.447 119 I N 0.467 121.021 120.570 -0.026 0.000 2.439 119 I HA -0.126 4.045 4.170 0.000 0.000 0.251 119 I C 2.603 178.696 176.117 -0.039 0.000 1.139 119 I CA 1.696 62.974 61.300 -0.036 0.000 1.438 119 I CB -1.535 36.445 38.000 -0.034 0.000 1.085 119 I HN 0.309 nan 8.210 nan 0.000 0.427 120 A N 0.558 123.360 122.820 -0.031 0.000 1.968 120 A HA -0.171 4.150 4.320 0.000 0.000 0.217 120 A C 1.947 179.513 177.584 -0.031 0.000 1.169 120 A CA 1.495 53.509 52.037 -0.039 0.000 0.638 120 A CB -0.431 18.547 19.000 -0.037 0.000 0.812 120 A HN 0.288 nan 8.150 nan 0.000 0.446 121 D N 0.242 120.629 120.400 -0.022 0.000 2.117 121 D HA -0.020 4.620 4.640 0.000 0.000 0.198 121 D C 2.227 178.520 176.300 -0.011 0.000 0.982 121 D CA 1.434 55.430 54.000 -0.007 0.000 0.828 121 D CB -0.386 40.413 40.800 -0.003 0.000 0.967 121 D HN 0.398 nan 8.370 nan 0.000 0.464 122 A N 0.304 123.106 122.820 -0.031 0.000 1.908 122 A HA -0.208 4.112 4.320 0.000 0.000 0.218 122 A C 2.473 180.021 177.584 -0.059 0.000 1.181 122 A CA 1.351 53.359 52.037 -0.048 0.000 0.627 122 A CB -1.021 17.937 19.000 -0.070 0.000 0.818 122 A HN 0.363 nan 8.150 nan 0.000 0.445 123 C N -0.853 118.413 119.300 -0.057 0.000 2.403 123 C HA -0.156 4.304 4.460 0.000 0.000 0.279 123 C C 2.844 177.793 174.990 -0.069 0.000 1.269 123 C CA 1.285 60.266 59.018 -0.062 0.000 1.774 123 C CB -1.446 26.256 27.740 -0.062 0.000 1.993 123 C HN 0.662 nan 8.230 nan 0.000 0.496 124 Q N 0.146 119.913 119.800 -0.055 0.000 2.123 124 Q HA -0.062 4.278 4.340 0.000 0.000 0.199 124 Q C 2.567 178.427 176.000 -0.233 0.000 0.966 124 Q CA 1.457 57.223 55.803 -0.061 0.000 0.845 124 Q CB -0.260 28.504 28.738 0.043 0.000 0.907 124 Q HN 0.745 nan 8.270 nan 0.000 0.439 125 A N 0.977 123.658 122.820 -0.230 0.000 1.877 125 A HA -0.172 4.149 4.320 0.000 0.000 0.216 125 A C 2.046 179.555 177.584 -0.126 0.000 1.186 125 A CA 1.116 52.986 52.037 -0.278 0.000 0.620 125 A CB -0.739 18.246 19.000 -0.024 0.000 0.822 125 A HN 0.290 nan 8.150 nan 0.000 0.443 126 L N -0.282 120.871 121.223 -0.117 0.000 2.083 126 L HA -0.198 4.142 4.340 0.000 0.000 0.209 126 L C 2.614 179.153 176.870 -0.551 0.000 1.083 126 L CA 1.455 56.132 54.840 -0.272 0.000 0.752 126 L CB -0.563 41.348 42.059 -0.246 0.000 0.899 126 L HN 0.559 nan 8.230 nan 0.000 0.433 127 N N 0.118 118.658 118.700 -0.267 0.000 2.142 127 N HA -0.227 4.513 4.740 0.000 0.000 0.186 127 N C 2.004 177.467 175.510 -0.079 0.000 1.023 127 N CA 1.245 54.212 53.050 -0.138 0.000 0.852 127 N CB 0.009 38.480 38.487 -0.026 0.000 0.998 127 N HN 0.212 nan 8.380 nan 0.000 0.424 128 F N 1.440 121.258 119.950 -0.219 0.000 2.171 128 F HA -0.126 4.402 4.527 0.000 0.000 0.300 128 F C 2.841 178.556 175.800 -0.141 0.000 1.090 128 F CA 1.383 59.281 58.000 -0.170 0.000 1.293 128 F CB -0.542 38.288 39.000 -0.282 0.000 1.013 128 F HN -0.041 nan 8.300 nan 0.000 0.486 129 S N -0.623 115.065 115.700 -0.021 0.000 2.356 129 S HA -0.245 4.225 4.470 0.000 0.000 0.223 129 S C 1.967 176.568 174.600 0.002 0.000 1.032 129 S CA 1.786 59.959 58.200 -0.046 0.000 1.005 129 S CB -0.760 62.472 63.200 0.054 0.000 0.867 129 S HN 0.677 nan 8.310 nan 0.000 0.449 130 H N 0.447 119.518 119.070 0.001 0.000 2.387 130 H HA -0.004 4.552 4.556 0.000 0.000 0.299 130 H C 2.314 177.598 175.328 -0.074 0.000 1.090 130 H CA 1.435 57.476 56.048 -0.011 0.000 1.332 130 H CB -0.066 29.707 29.762 0.019 0.000 1.386 130 H HN 0.514 nan 8.280 nan 0.000 0.516 131 Q N 0.404 120.189 119.800 -0.025 0.000 2.488 131 Q HA -0.066 4.275 4.340 0.000 0.000 0.211 131 Q C 0.600 176.493 176.000 -0.179 0.000 0.967 131 Q CA 0.713 56.451 55.803 -0.109 0.000 0.926 131 Q CB 0.121 28.758 28.738 -0.168 0.000 0.992 131 Q HN 0.539 nan 8.270 nan 0.000 0.506 132 N N -1.050 117.525 118.700 -0.208 0.000 2.238 132 N HA 0.149 4.889 4.740 0.000 0.000 0.222 132 N C 0.247 175.705 175.510 -0.086 0.000 1.133 132 N CA 0.353 53.284 53.050 -0.197 0.000 0.854 132 N CB 1.421 39.727 38.487 -0.302 0.000 1.041 132 N HN 0.245 nan 8.380 nan 0.000 0.510 133 G N 0.697 109.475 108.800 -0.036 0.000 2.159 133 G HA2 -0.259 3.701 3.960 0.000 0.000 0.256 133 G HA3 -0.259 3.701 3.960 0.000 0.000 0.256 133 G C -0.051 174.865 174.900 0.027 0.000 0.977 133 G CA -0.179 44.917 45.100 -0.007 0.000 0.652 133 G HN 0.293 nan 8.290 nan 0.000 0.531 134 I N 2.035 122.648 120.570 0.071 0.000 2.389 134 I HA 0.364 4.534 4.170 0.000 0.000 0.288 134 I C 0.125 176.404 176.117 0.271 0.000 0.999 134 I CA -1.106 60.266 61.300 0.119 0.000 1.129 134 I CB 1.269 39.308 38.000 0.065 0.000 1.288 134 I HN -0.114 nan 8.210 nan 0.000 0.444 135 I N 5.639 126.335 120.570 0.210 0.000 2.365 135 I HA 0.100 4.270 4.170 0.000 0.000 0.291 135 I C 1.340 177.632 176.117 0.291 0.000 1.004 135 I CA -0.143 61.305 61.300 0.248 0.000 1.311 135 I CB 0.840 38.898 38.000 0.097 0.000 1.401 135 I HN 0.694 nan 8.210 nan 0.000 0.491 136 H N 7.364 126.573 119.070 0.231 0.000 2.299 136 H HA -0.012 4.544 4.556 0.001 0.000 0.302 136 H C 0.893 176.221 175.328 -0.001 0.000 1.078 136 H CA 2.008 58.078 56.048 0.038 0.000 1.323 136 H CB 0.516 30.113 29.762 -0.275 0.000 1.381 136 H HN 0.624 nan 8.280 nan 0.000 0.498 137 R N -1.041 119.610 120.500 0.251 0.000 3.603 137 R HA -0.159 4.181 4.340 0.000 0.000 0.479 137 R C -0.351 176.051 176.300 0.171 0.000 0.745 137 R CA 1.269 57.460 56.100 0.151 0.000 1.476 137 R CB -1.396 28.952 30.300 0.080 0.000 2.147 137 R HN 0.358 nan 8.270 nan 0.000 0.447 138 D N 0.462 121.067 120.400 0.343 0.000 2.837 138 D HA 0.171 4.811 4.640 0.000 0.000 0.340 138 D C -0.583 175.727 176.300 0.017 0.000 1.451 138 D CA -0.046 54.077 54.000 0.205 0.000 0.798 138 D CB 0.745 41.647 40.800 0.169 0.000 1.169 138 D HN -0.023 nan 8.370 nan 0.000 0.449 139 V N 2.458 122.218 119.914 -0.256 0.000 2.617 139 V HA 0.164 4.284 4.120 0.000 0.000 0.304 139 V C 0.527 176.429 176.094 -0.321 0.000 1.040 139 V CA 0.724 62.727 62.300 -0.496 0.000 1.149 139 V CB 0.277 31.861 31.823 -0.398 0.000 0.914 139 V HN 0.352 nan 8.190 nan 0.000 0.487 140 K N 3.695 123.848 120.400 -0.411 0.000 2.703 140 K HA 0.331 4.651 4.320 0.000 0.000 0.285 140 K C -3.079 173.237 176.600 -0.473 0.000 1.014 140 K CA -1.348 54.546 56.287 -0.656 0.000 0.858 140 K CB 1.161 33.326 32.500 -0.557 0.000 1.467 140 K HN 0.122 nan 8.250 nan 0.000 0.383 141 P HA -0.145 nan 4.420 nan 0.000 0.218 141 P C 1.056 178.269 177.300 -0.146 0.000 1.148 141 P CA 1.978 64.931 63.100 -0.244 0.000 0.822 141 P CB 0.022 31.629 31.700 -0.154 0.000 0.784 142 A N -1.016 121.731 122.820 -0.122 0.000 2.216 142 A HA -0.092 4.229 4.320 0.000 0.000 0.214 142 A C 1.694 179.248 177.584 -0.050 0.000 1.160 142 A CA 1.234 53.240 52.037 -0.051 0.000 0.725 142 A CB -0.919 18.076 19.000 -0.008 0.000 0.784 142 A HN 0.117 nan 8.150 nan 0.000 0.472 143 N N -0.741 117.904 118.700 -0.092 0.000 2.187 143 N HA 0.282 5.022 4.740 0.000 0.000 0.212 143 N C -0.563 174.893 175.510 -0.090 0.000 1.152 143 N CA 0.150 53.161 53.050 -0.065 0.000 0.872 143 N CB 0.529 38.986 38.487 -0.049 0.000 1.025 143 N HN 0.408 nan 8.380 nan 0.000 0.514 144 I N 1.522 122.029 120.570 -0.105 0.000 2.378 144 I HA 0.311 4.481 4.170 0.000 0.000 0.291 144 I C -0.451 175.632 176.117 -0.057 0.000 0.992 144 I CA -0.591 60.656 61.300 -0.089 0.000 1.154 144 I CB 1.756 39.688 38.000 -0.114 0.000 1.315 144 I HN -0.327 nan 8.210 nan 0.000 0.448 145 L N 6.671 127.870 121.223 -0.040 0.000 2.325 145 L HA 0.542 4.882 4.340 0.000 0.000 0.278 145 L C -0.695 176.152 176.870 -0.040 0.000 1.023 145 L CA -0.837 53.980 54.840 -0.039 0.000 0.811 145 L CB 1.883 43.917 42.059 -0.042 0.000 1.249 145 L HN 0.413 nan 8.230 nan 0.000 0.431 146 I N 1.806 122.353 120.570 -0.039 0.000 2.339 146 I HA 0.206 4.376 4.170 0.000 0.000 0.290 146 I C 0.522 176.611 176.117 -0.047 0.000 0.994 146 I CA 0.288 61.566 61.300 -0.038 0.000 1.191 146 I CB 1.860 39.842 38.000 -0.029 0.000 1.343 146 I HN 0.654 nan 8.210 nan 0.000 0.458 147 S N 5.074 120.742 115.700 -0.053 0.000 2.669 147 S HA 0.589 5.059 4.470 0.000 0.000 0.270 147 S C 1.414 175.984 174.600 -0.050 0.000 1.225 147 S CA -0.042 58.116 58.200 -0.070 0.000 0.991 147 S CB 1.390 64.544 63.200 -0.076 0.000 0.987 147 S HN 0.705 nan 8.310 nan 0.000 0.552 148 A N 1.094 123.883 122.820 -0.051 0.000 1.986 148 A HA -0.040 4.280 4.320 0.000 0.000 0.220 148 A C 2.160 179.730 177.584 -0.023 0.000 1.171 148 A CA 2.079 54.099 52.037 -0.030 0.000 0.640 148 A CB -1.702 17.284 19.000 -0.023 0.000 0.811 148 A HN 1.292 nan 8.150 nan 0.000 0.451 149 T N -4.963 109.575 114.554 -0.027 0.000 3.163 149 T HA 0.245 4.595 4.350 0.000 0.000 0.252 149 T C 0.601 175.288 174.700 -0.022 0.000 1.056 149 T CA 0.539 62.627 62.100 -0.021 0.000 0.947 149 T CB -0.178 68.678 68.868 -0.020 0.000 1.016 149 T HN 0.440 nan 8.240 nan 0.000 0.554 150 N N -0.060 118.625 118.700 -0.025 0.000 3.003 150 N HA -0.115 4.626 4.740 0.000 0.000 0.237 150 N C -0.108 175.388 175.510 -0.023 0.000 0.969 150 N CA 0.727 53.764 53.050 -0.021 0.000 0.941 150 N CB -1.551 36.927 38.487 -0.015 0.000 1.098 150 N HN 0.893 nan 8.380 nan 0.000 0.563 151 A N -0.177 122.626 122.820 -0.028 0.000 2.327 151 A HA 0.637 4.958 4.320 0.000 0.000 0.283 151 A C 0.494 178.063 177.584 -0.025 0.000 1.127 151 A CA -0.263 51.758 52.037 -0.026 0.000 0.810 151 A CB 0.922 19.904 19.000 -0.030 0.000 1.066 151 A HN 0.135 nan 8.150 nan 0.000 0.492 152 V N 3.569 123.473 119.914 -0.017 0.000 2.530 152 V HA 0.270 4.391 4.120 0.000 0.000 0.282 152 V C 0.032 176.124 176.094 -0.002 0.000 1.048 152 V CA -0.049 62.242 62.300 -0.014 0.000 0.997 152 V CB 0.792 32.608 31.823 -0.011 0.000 0.987 152 V HN 0.786 nan 8.190 nan 0.000 0.477 153 K N 4.185 124.581 120.400 -0.006 0.000 2.507 153 K HA 0.536 4.856 4.320 0.000 0.000 0.252 153 K C -1.215 175.400 176.600 0.026 0.000 0.943 153 K CA -0.565 55.730 56.287 0.013 0.000 0.808 153 K CB 2.307 34.800 32.500 -0.012 0.000 1.142 153 K HN 0.394 nan 8.250 nan 0.000 0.426 154 V N 2.905 122.867 119.914 0.081 0.000 2.481 154 V HA 0.449 4.569 4.120 0.000 0.000 0.286 154 V C 0.360 176.565 176.094 0.186 0.000 1.042 154 V CA -0.894 61.459 62.300 0.089 0.000 0.928 154 V CB 1.494 33.378 31.823 0.103 0.000 0.986 154 V HN 0.572 nan 8.190 nan 0.000 0.462 155 V N 0.400 120.384 119.914 0.117 0.000 3.046 155 V HA 0.835 4.956 4.120 0.000 0.000 0.316 155 V C -0.001 176.169 176.094 0.127 0.000 1.104 155 V CA -0.667 61.722 62.300 0.149 0.000 1.006 155 V CB 1.623 33.490 31.823 0.073 0.000 1.058 155 V HN 0.850 nan 8.190 nan 0.000 0.440 156 D N -0.049 120.408 120.400 0.095 0.000 2.846 156 D HA -0.172 4.468 4.640 0.000 0.000 0.231 156 D C -0.679 175.385 176.300 -0.392 0.000 1.102 156 D CA 0.555 54.531 54.000 -0.040 0.000 0.744 156 D CB -1.612 39.191 40.800 0.006 0.000 1.092 156 D HN 0.601 nan 8.370 nan 0.000 0.437 157 F N 0.460 120.162 119.950 -0.413 0.000 2.518 157 F HA 0.449 4.976 4.527 0.000 0.000 0.359 157 F C 2.043 177.635 175.800 -0.347 0.000 1.118 157 F CA 1.028 58.676 58.000 -0.587 0.000 1.287 157 F CB 0.646 39.503 39.000 -0.239 0.000 1.132 157 F HN 0.063 nan 8.300 nan 0.000 0.587 158 G N 3.129 111.834 108.800 -0.158 0.000 2.539 158 G HA2 0.437 4.398 3.960 0.000 0.000 0.258 158 G HA3 0.437 4.398 3.960 0.000 0.000 0.258 158 G C -0.278 174.619 174.900 -0.005 0.000 1.202 158 G CA -0.853 44.210 45.100 -0.061 0.000 0.851 158 G HN 0.827 nan 8.290 nan 0.000 0.556 159 I N -0.448 120.110 120.570 -0.021 0.000 2.720 159 I HA 0.616 4.787 4.170 0.000 0.000 0.287 159 I C 0.793 176.905 176.117 -0.007 0.000 1.090 159 I CA -0.965 60.323 61.300 -0.021 0.000 1.384 159 I CB 0.941 38.914 38.000 -0.044 0.000 1.420 159 I HN 0.585 nan 8.210 nan 0.000 0.575 160 A N 5.242 128.058 122.820 -0.007 0.000 2.587 160 A HA 0.212 4.532 4.320 0.000 0.000 0.233 160 A C 0.236 177.816 177.584 -0.007 0.000 1.049 160 A CA 0.247 52.282 52.037 -0.003 0.000 0.754 160 A CB -0.037 18.957 19.000 -0.009 0.000 0.977 160 A HN 0.873 nan 8.150 nan 0.000 0.509 161 R N 0.541 121.039 120.500 -0.004 0.000 2.873 161 R HA 0.631 4.972 4.340 0.000 0.000 0.264 161 R C 0.314 176.609 176.300 -0.009 0.000 1.026 161 R CA -0.059 56.037 56.100 -0.008 0.000 1.002 161 R CB 1.780 32.077 30.300 -0.006 0.000 1.174 161 R HN 0.980 nan 8.270 nan 0.000 0.488 162 A N 1.913 124.727 122.820 -0.011 0.000 2.448 162 A HA 0.353 4.673 4.320 0.000 0.000 0.239 162 A C -0.139 177.438 177.584 -0.011 0.000 1.080 162 A CA 0.324 52.354 52.037 -0.011 0.000 0.779 162 A CB 0.012 19.006 19.000 -0.011 0.000 1.026 162 A HN 0.600 nan 8.150 nan 0.000 0.499 180 A N 1.335 124.198 122.820 0.071 0.000 3.396 180 A HA -0.279 4.041 4.320 0.000 0.000 0.267 180 A C 1.449 179.094 177.584 0.102 0.000 1.139 180 A CA 2.143 54.227 52.037 0.079 0.000 1.115 180 A CB -2.283 16.768 19.000 0.086 0.000 1.133 180 A HN 0.832 nan 8.150 nan 0.000 0.920 181 Q N -2.424 117.323 119.800 -0.089 0.000 2.297 181 Q HA -0.021 4.319 4.340 0.000 0.000 0.204 181 Q C 0.787 176.523 176.000 -0.441 0.000 0.962 181 Q CA 1.666 57.265 55.803 -0.340 0.000 0.879 181 Q CB -0.048 28.215 28.738 -0.791 0.000 0.947 181 Q HN 0.997 nan 8.270 nan 0.000 0.462 182 Y N -0.880 119.532 120.300 0.187 0.000 2.588 182 Y HA 0.267 4.817 4.550 0.000 0.000 0.247 182 Y C 0.320 176.221 175.900 0.001 0.000 1.157 182 Y CA -0.502 57.661 58.100 0.104 0.000 1.215 182 Y CB 0.467 38.965 38.460 0.064 0.000 1.245 182 Y HN -0.081 nan 8.280 nan 0.000 0.534 183 L N 1.634 122.821 121.223 -0.059 0.000 2.483 183 L HA 0.106 4.446 4.340 0.000 0.000 0.276 183 L C 0.863 177.501 176.870 -0.387 0.000 1.213 183 L CA -0.097 54.638 54.840 -0.175 0.000 0.843 183 L CB 0.596 42.544 42.059 -0.186 0.000 1.107 183 L HN 0.237 nan 8.230 nan 0.000 0.487 184 S N 1.788 117.302 115.700 -0.310 0.000 2.632 184 S HA 0.310 4.780 4.470 0.000 0.000 0.271 184 S C -1.917 172.343 174.600 -0.567 0.000 1.260 184 S CA -1.357 56.424 58.200 -0.699 0.000 1.010 184 S CB 1.425 64.374 63.200 -0.418 0.000 0.965 184 S HN 0.384 nan 8.310 nan 0.000 0.534 185 P HA -0.227 nan 4.420 nan 0.000 0.216 185 P C 1.661 178.825 177.300 -0.226 0.000 1.154 185 P CA 1.629 64.526 63.100 -0.338 0.000 0.865 185 P CB -0.049 31.468 31.700 -0.305 0.000 0.789 186 E N 0.339 120.406 120.200 -0.221 0.000 2.047 186 E HA -0.225 4.125 4.350 0.000 0.000 0.191 186 E C 1.959 178.493 176.600 -0.110 0.000 0.987 186 E CA 1.308 57.626 56.400 -0.137 0.000 0.799 186 E CB -1.198 28.436 29.700 -0.110 0.000 0.752 186 E HN 0.339 nan 8.360 nan 0.000 0.449 187 Q N 0.760 120.488 119.800 -0.121 0.000 2.135 187 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 187 Q C 2.314 178.270 176.000 -0.073 0.000 0.981 187 Q CA 1.903 57.657 55.803 -0.081 0.000 0.856 187 Q CB -0.279 28.416 28.738 -0.071 0.000 0.902 187 Q HN 0.466 nan 8.270 nan 0.000 0.425 188 A N 1.120 123.879 122.820 -0.102 0.000 1.877 188 A HA -0.206 4.114 4.320 0.000 0.000 0.216 188 A C 1.966 179.519 177.584 -0.052 0.000 1.186 188 A CA 1.476 53.471 52.037 -0.070 0.000 0.620 188 A CB -0.382 18.568 19.000 -0.083 0.000 0.822 188 A HN 0.214 nan 8.150 nan 0.000 0.443 189 R N -1.591 118.869 120.500 -0.067 0.000 2.148 189 R HA 0.116 4.457 4.340 0.000 0.000 0.227 189 R C 1.349 177.627 176.300 -0.037 0.000 1.103 189 R CA 0.707 56.778 56.100 -0.049 0.000 0.983 189 R CB -0.261 30.004 30.300 -0.059 0.000 0.874 189 R HN 0.791 nan 8.270 nan 0.000 0.451 190 G N 1.283 110.059 108.800 -0.040 0.000 2.149 190 G HA2 -0.218 3.742 3.960 0.000 0.000 0.235 190 G HA3 -0.218 3.742 3.960 0.000 0.000 0.235 190 G C -0.586 174.295 174.900 -0.031 0.000 1.018 190 G CA 0.158 45.240 45.100 -0.030 0.000 0.728 190 G HN 0.248 nan 8.290 nan 0.000 0.508 191 D N 0.317 120.692 120.400 -0.041 0.000 2.433 191 D HA 0.535 5.176 4.640 0.000 0.000 0.255 191 D C 1.275 177.553 176.300 -0.037 0.000 1.226 191 D CA 0.457 54.434 54.000 -0.038 0.000 1.015 191 D CB 0.723 41.496 40.800 -0.045 0.000 1.091 191 D HN 0.533 nan 8.370 nan 0.000 0.527 192 S N -0.769 114.911 115.700 -0.033 0.000 2.576 192 S HA 0.397 4.868 4.470 0.000 0.000 0.276 192 S C 0.131 174.709 174.600 -0.036 0.000 1.339 192 S CA -0.863 57.319 58.200 -0.030 0.000 1.039 192 S CB 0.854 64.038 63.200 -0.026 0.000 0.902 192 S HN 0.379 nan 8.310 nan 0.000 0.516 193 V N 0.249 120.144 119.914 -0.031 0.000 2.769 193 V HA 0.903 5.023 4.120 0.000 0.000 0.312 193 V C -0.768 175.305 176.094 -0.035 0.000 1.058 193 V CA -0.739 61.541 62.300 -0.034 0.000 0.952 193 V CB 1.375 33.184 31.823 -0.023 0.000 1.019 193 V HN 1.109 nan 8.190 nan 0.000 0.445 194 D N 2.969 123.341 120.400 -0.046 0.000 2.867 194 D HA 0.665 5.306 4.640 0.000 0.000 0.308 194 D C 1.008 177.234 176.300 -0.124 0.000 1.202 194 D CA -0.019 53.937 54.000 -0.073 0.000 1.035 194 D CB 1.040 41.800 40.800 -0.067 0.000 1.427 194 D HN 0.768 nan 8.370 nan 0.000 0.570 195 A N -0.177 122.499 122.820 -0.239 0.000 1.892 195 A HA -0.249 4.071 4.320 0.000 0.000 0.218 195 A C 2.057 179.534 177.584 -0.178 0.000 1.188 195 A CA 2.254 53.995 52.037 -0.493 0.000 0.631 195 A CB -0.956 17.640 19.000 -0.674 0.000 0.822 195 A HN 0.487 nan 8.150 nan 0.000 0.447 196 R N -0.406 120.054 120.500 -0.067 0.000 2.185 196 R HA -0.126 4.214 4.340 0.000 0.000 0.247 196 R C 2.548 178.890 176.300 0.070 0.000 1.159 196 R CA 1.415 57.535 56.100 0.032 0.000 0.988 196 R CB -0.575 29.743 30.300 0.030 0.000 0.871 196 R HN 0.574 nan 8.270 nan 0.000 0.458 197 S N 0.219 115.935 115.700 0.027 0.000 2.368 197 S HA -0.143 4.328 4.470 0.000 0.000 0.224 197 S C 1.281 175.950 174.600 0.115 0.000 1.029 197 S CA 1.384 59.613 58.200 0.049 0.000 0.988 197 S CB -0.181 63.020 63.200 0.001 0.000 0.838 197 S HN 0.248 nan 8.310 nan 0.000 0.462 198 D N 0.811 121.278 120.400 0.112 0.000 2.144 198 D HA -0.062 4.578 4.640 0.000 0.000 0.199 198 D C 2.077 178.474 176.300 0.163 0.000 0.984 198 D CA 0.924 55.019 54.000 0.159 0.000 0.834 198 D CB -0.606 40.368 40.800 0.291 0.000 0.955 198 D HN 0.264 nan 8.370 nan 0.000 0.465 199 V N 0.588 120.612 119.914 0.184 0.000 2.282 199 V HA -0.301 3.819 4.120 0.000 0.000 0.249 199 V C 2.221 178.425 176.094 0.183 0.000 1.057 199 V CA 1.716 64.124 62.300 0.180 0.000 1.032 199 V CB -0.684 31.261 31.823 0.203 0.000 0.645 199 V HN 0.246 nan 8.190 nan 0.000 0.447 200 Y N 0.870 121.222 120.300 0.087 0.000 2.224 200 Y HA -0.246 4.305 4.550 0.000 0.000 0.289 200 Y C 2.689 178.640 175.900 0.085 0.000 1.146 200 Y CA 2.029 60.180 58.100 0.085 0.000 1.182 200 Y CB -0.120 38.373 38.460 0.054 0.000 0.983 200 Y HN 0.226 nan 8.280 nan 0.000 0.524 201 S N 0.125 115.977 115.700 0.254 0.000 2.387 201 S HA -0.130 4.340 4.470 0.000 0.000 0.226 201 S C 1.782 176.416 174.600 0.056 0.000 1.026 201 S CA 1.058 59.367 58.200 0.181 0.000 0.972 201 S CB -0.545 62.748 63.200 0.155 0.000 0.814 201 S HN 0.400 nan 8.310 nan 0.000 0.477 202 L N 2.276 123.513 121.223 0.022 0.000 2.083 202 L HA 0.009 4.350 4.340 0.000 0.000 0.209 202 L C 2.270 179.135 176.870 -0.008 0.000 1.083 202 L CA 1.792 56.620 54.840 -0.020 0.000 0.752 202 L CB -1.385 40.665 42.059 -0.016 0.000 0.899 202 L HN 0.339 nan 8.230 nan 0.000 0.433 203 G N -1.767 107.024 108.800 -0.014 0.000 2.432 203 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 203 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 203 G C 1.619 176.510 174.900 -0.014 0.000 1.135 203 G CA 0.980 46.066 45.100 -0.022 0.000 0.767 203 G HN 0.521 nan 8.290 nan 0.000 0.550 204 C N -0.191 119.088 119.300 -0.035 0.000 2.446 204 C HA 0.021 4.481 4.460 0.000 0.000 0.277 204 C C 3.043 178.150 174.990 0.196 0.000 1.275 204 C CA 0.655 59.719 59.018 0.076 0.000 1.727 204 C CB -0.809 27.077 27.740 0.243 0.000 2.010 204 C HN 0.303 nan 8.230 nan 0.000 0.486 205 V N 0.915 120.904 119.914 0.125 0.000 2.358 205 V HA -0.186 3.934 4.120 0.000 0.000 0.246 205 V C 2.380 178.507 176.094 0.056 0.000 1.047 205 V CA 1.834 64.165 62.300 0.051 0.000 1.035 205 V CB -0.815 30.953 31.823 -0.092 0.000 0.658 205 V HN 0.494 nan 8.190 nan 0.000 0.452 206 L N -0.297 120.950 121.223 0.040 0.000 2.043 206 L HA -0.243 4.097 4.340 0.000 0.000 0.212 206 L C 2.279 179.181 176.870 0.053 0.000 1.075 206 L CA 2.210 57.066 54.840 0.026 0.000 0.752 206 L CB -0.968 41.102 42.059 0.019 0.000 0.891 206 L HN 0.451 nan 8.230 nan 0.000 0.432 207 Y N 0.134 120.410 120.300 -0.039 0.000 2.181 207 Y HA -0.292 4.258 4.550 0.000 0.000 0.288 207 Y C 2.694 178.570 175.900 -0.041 0.000 1.146 207 Y CA 2.152 60.220 58.100 -0.054 0.000 1.164 207 Y CB 0.040 38.447 38.460 -0.087 0.000 0.982 207 Y HN 0.470 nan 8.280 nan 0.000 0.515 208 E N -0.396 119.942 120.200 0.231 0.000 2.072 208 E HA -0.173 4.177 4.350 0.000 0.000 0.190 208 E C 2.147 178.773 176.600 0.042 0.000 0.982 208 E CA 1.620 58.118 56.400 0.163 0.000 0.803 208 E CB -0.156 29.666 29.700 0.204 0.000 0.755 208 E HN 0.430 nan 8.360 nan 0.000 0.453 209 V N -0.620 119.300 119.914 0.009 0.000 2.626 209 V HA -0.160 3.960 4.120 0.000 0.000 0.252 209 V C 2.129 178.157 176.094 -0.110 0.000 1.067 209 V CA 1.191 63.466 62.300 -0.041 0.000 1.081 209 V CB -0.552 31.248 31.823 -0.039 0.000 0.686 209 V HN 0.222 nan 8.190 nan 0.000 0.468 210 L N 1.243 122.386 121.223 -0.134 0.000 2.095 210 L HA -0.014 4.326 4.340 0.000 0.000 0.204 210 L C 2.706 179.367 176.870 -0.349 0.000 1.080 210 L CA 1.975 56.678 54.840 -0.229 0.000 0.759 210 L CB -0.549 41.377 42.059 -0.222 0.000 0.914 210 L HN 0.642 nan 8.230 nan 0.000 0.439 211 T N -5.130 109.274 114.554 -0.249 0.000 3.010 211 T HA 0.291 4.642 4.350 0.000 0.000 0.257 211 T C 1.331 176.006 174.700 -0.042 0.000 1.020 211 T CA 0.513 62.504 62.100 -0.182 0.000 0.938 211 T CB 1.074 69.856 68.868 -0.144 0.000 1.049 211 T HN 0.401 nan 8.240 nan 0.000 0.522 212 G N 0.484 109.263 108.800 -0.036 0.000 2.175 212 G HA2 -0.190 3.770 3.960 0.000 0.000 0.244 212 G HA3 -0.190 3.770 3.960 0.000 0.000 0.244 212 G C -0.183 174.765 174.900 0.080 0.000 0.982 212 G CA 0.220 45.338 45.100 0.029 0.000 0.641 212 G HN 0.770 nan 8.290 nan 0.000 0.527 213 E N 0.196 120.463 120.200 0.111 0.000 2.366 213 E HA 0.500 4.850 4.350 0.000 0.000 0.278 213 E C -2.746 173.964 176.600 0.182 0.000 0.923 213 E CA -2.046 54.431 56.400 0.129 0.000 0.761 213 E CB 2.978 32.745 29.700 0.111 0.000 1.231 213 E HN 0.084 nan 8.360 nan 0.000 0.443 214 P HA 0.151 nan 4.420 nan 0.000 0.274 214 P C -2.353 174.772 177.300 -0.291 0.000 1.246 214 P CA -1.266 61.824 63.100 -0.017 0.000 0.795 214 P CB 0.475 32.110 31.700 -0.108 0.000 1.006 215 P HA -0.072 nan 4.420 nan 0.000 0.216 215 P C -0.202 176.405 177.300 -1.155 0.000 1.150 215 P CA 1.642 63.824 63.100 -1.529 0.000 0.843 215 P CB -0.069 30.637 31.700 -1.656 0.000 0.787 216 F N -1.348 118.386 119.950 -0.359 0.000 2.556 216 F HA 0.448 4.976 4.527 0.000 0.000 0.314 216 F C 0.458 176.136 175.800 -0.202 0.000 1.106 216 F CA -0.785 57.041 58.000 -0.290 0.000 0.911 216 F CB 1.951 40.686 39.000 -0.443 0.000 1.190 216 F HN -0.350 nan 8.300 nan 0.000 0.448 217 T N -0.528 114.066 114.554 0.066 0.000 2.906 217 T HA 0.974 5.324 4.350 0.000 0.000 0.295 217 T C -0.479 174.243 174.700 0.037 0.000 1.075 217 T CA -0.942 61.175 62.100 0.028 0.000 1.005 217 T CB 2.100 70.980 68.868 0.021 0.000 1.136 217 T HN 1.072 nan 8.240 nan 0.000 0.498 218 G N 0.044 108.858 108.800 0.024 0.000 2.506 218 G HA2 0.470 4.430 3.960 0.000 0.000 0.292 218 G HA3 0.470 4.430 3.960 0.000 0.000 0.292 218 G C -0.925 173.984 174.900 0.016 0.000 1.425 218 G CA -0.727 44.386 45.100 0.022 0.000 0.788 218 G HN 0.515 nan 8.290 nan 0.000 0.490 219 D N -0.129 120.277 120.400 0.011 0.000 2.349 219 D HA 0.235 4.875 4.640 0.000 0.000 0.224 219 D C 1.039 177.344 176.300 0.008 0.000 1.029 219 D CA 1.301 55.306 54.000 0.008 0.000 0.879 219 D CB 0.331 41.133 40.800 0.003 0.000 0.906 219 D HN 0.678 nan 8.370 nan 0.000 0.528 220 S N -2.381 113.325 115.700 0.010 0.000 2.565 220 S HA 0.328 4.798 4.470 0.000 0.000 0.274 220 S C -2.595 172.016 174.600 0.019 0.000 1.144 220 S CA -1.062 57.145 58.200 0.012 0.000 0.849 220 S CB 2.040 65.244 63.200 0.006 0.000 1.103 220 S HN -0.346 nan 8.310 nan 0.000 0.455 221 P HA -0.086 nan 4.420 nan 0.000 0.216 221 P C 1.635 178.958 177.300 0.038 0.000 1.150 221 P CA 1.107 64.228 63.100 0.034 0.000 0.837 221 P CB -0.227 31.495 31.700 0.035 0.000 0.786 222 V N -0.012 119.920 119.914 0.030 0.000 2.255 222 V HA -0.279 3.841 4.120 0.000 0.000 0.247 222 V C 2.664 178.790 176.094 0.052 0.000 1.051 222 V CA 2.467 64.787 62.300 0.035 0.000 1.018 222 V CB -1.851 29.981 31.823 0.014 0.000 0.641 222 V HN 0.241 nan 8.190 nan 0.000 0.445 223 S N -0.087 115.632 115.700 0.031 0.000 2.365 223 S HA -0.208 4.262 4.470 0.000 0.000 0.225 223 S C 1.960 176.595 174.600 0.058 0.000 1.039 223 S CA 2.188 60.413 58.200 0.041 0.000 1.033 223 S CB -0.365 62.844 63.200 0.014 0.000 0.887 223 S HN 0.339 nan 8.310 nan 0.000 0.447 224 V N 2.174 122.104 119.914 0.026 0.000 2.270 224 V HA -0.085 4.035 4.120 0.000 0.000 0.245 224 V C 2.963 179.042 176.094 -0.025 0.000 1.043 224 V CA 1.711 63.999 62.300 -0.020 0.000 1.014 224 V CB -1.531 30.302 31.823 0.017 0.000 0.645 224 V HN 0.643 nan 8.190 nan 0.000 0.447 225 A N -0.463 122.403 122.820 0.077 0.000 1.892 225 A HA -0.339 3.981 4.320 0.000 0.000 0.218 225 A C 2.191 179.779 177.584 0.007 0.000 1.188 225 A CA 2.491 54.583 52.037 0.091 0.000 0.631 225 A CB -0.974 18.066 19.000 0.065 0.000 0.822 225 A HN 0.712 nan 8.150 nan 0.000 0.447 226 Y N 0.650 120.896 120.300 -0.089 0.000 2.207 226 Y HA -0.267 4.283 4.550 0.000 0.000 0.287 226 Y C 2.422 178.194 175.900 -0.214 0.000 1.156 226 Y CA 2.371 60.400 58.100 -0.118 0.000 1.182 226 Y CB -0.379 38.025 38.460 -0.094 0.000 0.979 226 Y HN 0.480 nan 8.280 nan 0.000 0.521 227 Q N -1.119 118.440 119.800 -0.403 0.000 2.083 227 Q HA -0.194 4.147 4.340 0.000 0.000 0.198 227 Q C 2.091 177.426 176.000 -1.107 0.000 0.969 227 Q CA 1.280 56.607 55.803 -0.793 0.000 0.838 227 Q CB -0.333 27.939 28.738 -0.778 0.000 0.900 227 Q HN 0.605 nan 8.270 nan 0.000 0.436 228 H N -0.152 118.420 119.070 -0.830 0.000 2.353 228 H HA -0.118 4.439 4.556 0.000 0.000 0.298 228 H C 2.114 177.204 175.328 -0.396 0.000 1.103 228 H CA 1.512 57.239 56.048 -0.535 0.000 1.293 228 H CB 0.007 29.648 29.762 -0.201 0.000 1.372 228 H HN 0.086 nan 8.280 nan 0.000 0.501 229 V N 0.466 120.214 119.914 -0.276 0.000 2.871 229 V HA -0.096 4.024 4.120 0.000 0.000 0.256 229 V C 2.153 178.050 176.094 -0.327 0.000 1.082 229 V CA 1.290 63.433 62.300 -0.262 0.000 1.105 229 V CB 0.020 31.711 31.823 -0.220 0.000 0.713 229 V HN 0.297 nan 8.190 nan 0.000 0.473 230 R N -1.244 118.942 120.500 -0.523 0.000 2.573 230 R HA 0.247 4.587 4.340 0.000 0.000 0.224 230 R C 0.272 176.363 176.300 -0.347 0.000 0.904 230 R CA 0.103 55.908 56.100 -0.493 0.000 0.995 230 R CB 0.665 30.461 30.300 -0.840 0.000 1.430 230 R HN 0.393 nan 8.270 nan 0.000 0.631 231 E N 1.690 121.654 120.200 -0.395 0.000 2.214 231 E HA 0.193 4.543 4.350 0.000 0.000 0.274 231 E C -0.736 175.874 176.600 0.016 0.000 0.977 231 E CA -0.472 55.828 56.400 -0.167 0.000 0.827 231 E CB 1.394 31.009 29.700 -0.142 0.000 1.130 231 E HN -0.068 nan 8.360 nan 0.000 0.394 232 D N 3.300 123.758 120.400 0.097 0.000 2.351 232 D HA 0.179 4.819 4.640 0.000 0.000 0.251 232 D C -1.948 174.496 176.300 0.241 0.000 1.137 232 D CA -1.154 52.938 54.000 0.154 0.000 0.879 232 D CB 0.532 41.386 40.800 0.090 0.000 1.181 232 D HN 0.093 nan 8.370 nan 0.000 0.448 233 P HA 0.209 nan 4.420 nan 0.000 0.275 233 P C -0.015 177.298 177.300 0.021 0.000 1.228 233 P CA -0.337 62.752 63.100 -0.018 0.000 0.786 233 P CB 0.918 32.517 31.700 -0.167 0.000 0.927 234 I N 4.340 124.910 120.570 -0.000 0.000 2.416 234 I HA 0.137 4.307 4.170 0.000 0.000 0.288 234 I C -1.675 174.538 176.117 0.159 0.000 1.051 234 I CA -2.222 59.126 61.300 0.081 0.000 1.375 234 I CB 0.495 38.543 38.000 0.080 0.000 1.407 234 I HN 0.200 nan 8.210 nan 0.000 0.516 235 P HA 0.006 nan 4.420 nan 0.000 0.262 235 P C -2.233 175.062 177.300 -0.007 0.000 1.182 235 P CA -1.010 62.130 63.100 0.067 0.000 0.761 235 P CB 0.043 31.760 31.700 0.030 0.000 0.795 236 P HA -0.219 nan 4.420 nan 0.000 0.216 236 P C 1.710 178.898 177.300 -0.186 0.000 1.154 236 P CA 2.018 64.863 63.100 -0.426 0.000 0.865 236 P CB -0.394 31.005 31.700 -0.503 0.000 0.789 237 S N -0.872 114.768 115.700 -0.100 0.000 2.469 237 S HA -0.046 4.424 4.470 0.000 0.000 0.238 237 S C 1.907 176.489 174.600 -0.031 0.000 0.998 237 S CA 0.987 59.158 58.200 -0.049 0.000 0.957 237 S CB -1.188 61.993 63.200 -0.033 0.000 0.764 237 S HN 0.142 nan 8.310 nan 0.000 0.514 238 A N 1.010 123.815 122.820 -0.025 0.000 2.208 238 A HA 0.323 4.643 4.320 0.000 0.000 0.209 238 A C 2.160 179.743 177.584 -0.002 0.000 1.161 238 A CA 0.179 52.212 52.037 -0.006 0.000 0.782 238 A CB -0.173 18.834 19.000 0.011 0.000 0.816 238 A HN 0.521 nan 8.150 nan 0.000 0.477 239 R N -1.966 118.529 120.500 -0.008 0.000 2.419 239 R HA 0.205 4.545 4.340 0.000 0.000 0.235 239 R C -0.223 176.103 176.300 0.043 0.000 0.899 239 R CA 0.037 56.146 56.100 0.015 0.000 1.048 239 R CB 0.499 30.823 30.300 0.041 0.000 1.182 239 R HN 0.542 nan 8.270 nan 0.000 0.544 240 H N 0.168 119.191 119.070 -0.079 0.000 3.046 240 H HA 0.253 4.810 4.556 0.000 0.000 0.361 240 H C -1.089 174.200 175.328 -0.065 0.000 1.235 240 H CA -0.479 55.527 56.048 -0.070 0.000 1.146 240 H CB 1.854 31.563 29.762 -0.088 0.000 1.859 240 H HN -0.031 nan 8.280 nan 0.000 0.548 241 E N 0.101 120.184 120.200 -0.195 0.000 2.351 241 E HA 0.368 4.718 4.350 0.000 0.000 0.255 241 E C 0.586 177.245 176.600 0.100 0.000 1.188 241 E CA 0.221 56.591 56.400 -0.051 0.000 0.940 241 E CB 0.569 30.193 29.700 -0.128 0.000 1.094 241 E HN 0.831 nan 8.360 nan 0.000 0.474 242 G N 0.155 108.975 108.800 0.034 0.000 2.153 242 G HA2 -0.232 3.728 3.960 0.000 0.000 0.252 242 G HA3 -0.232 3.728 3.960 0.000 0.000 0.252 242 G C -0.479 174.429 174.900 0.013 0.000 0.994 242 G CA -0.081 45.037 45.100 0.030 0.000 0.698 242 G HN 0.109 nan 8.290 nan 0.000 0.521 243 L N 1.567 122.795 121.223 0.007 0.000 2.313 243 L HA 0.696 5.036 4.340 0.000 0.000 0.283 243 L C 0.948 177.805 176.870 -0.022 0.000 1.013 243 L CA -0.744 54.084 54.840 -0.020 0.000 0.816 243 L CB 1.590 43.629 42.059 -0.034 0.000 1.236 243 L HN 0.459 nan 8.230 nan 0.000 0.419 244 S N 1.545 117.230 115.700 -0.024 0.000 2.652 244 S HA 0.614 5.084 4.470 0.000 0.000 0.270 244 S C 1.232 175.823 174.600 -0.014 0.000 1.243 244 S CA -0.085 58.105 58.200 -0.017 0.000 0.999 244 S CB 1.382 64.572 63.200 -0.016 0.000 0.973 244 S HN 0.694 nan 8.310 nan 0.000 0.544 245 A N 1.122 123.938 122.820 -0.007 0.000 1.940 245 A HA -0.097 4.223 4.320 0.000 0.000 0.219 245 A C 1.725 179.312 177.584 0.005 0.000 1.176 245 A CA 1.809 53.845 52.037 -0.002 0.000 0.631 245 A CB -1.129 17.872 19.000 0.001 0.000 0.814 245 A HN 0.874 nan 8.150 nan 0.000 0.446 246 D N -0.394 120.010 120.400 0.007 0.000 2.092 246 D HA -0.150 4.491 4.640 0.000 0.000 0.193 246 D C 1.842 178.155 176.300 0.021 0.000 0.994 246 D CA 1.424 55.435 54.000 0.017 0.000 0.828 246 D CB -0.547 40.263 40.800 0.017 0.000 0.963 246 D HN 0.324 nan 8.370 nan 0.000 0.450 247 L N 1.207 122.434 121.223 0.007 0.000 2.079 247 L HA -0.174 4.166 4.340 0.000 0.000 0.210 247 L C 1.430 178.302 176.870 0.003 0.000 1.081 247 L CA 1.812 56.654 54.840 0.002 0.000 0.752 247 L CB -0.624 41.422 42.059 -0.022 0.000 0.896 247 L HN -0.128 nan 8.230 nan 0.000 0.433 248 D N -0.012 120.384 120.400 -0.006 0.000 2.106 248 D HA -0.230 4.410 4.640 0.000 0.000 0.191 248 D C 2.208 178.524 176.300 0.027 0.000 0.997 248 D CA 1.849 55.848 54.000 -0.003 0.000 0.834 248 D CB -0.334 40.464 40.800 -0.005 0.000 0.956 248 D HN 0.495 nan 8.370 nan 0.000 0.448 249 A N 0.385 123.225 122.820 0.032 0.000 1.940 249 A HA -0.166 4.154 4.320 0.000 0.000 0.219 249 A C 2.566 180.192 177.584 0.070 0.000 1.176 249 A CA 1.524 53.585 52.037 0.040 0.000 0.631 249 A CB -0.734 18.287 19.000 0.035 0.000 0.814 249 A HN 0.173 nan 8.150 nan 0.000 0.446 250 V N -0.441 119.537 119.914 0.107 0.000 2.270 250 V HA -0.232 3.888 4.120 0.000 0.000 0.245 250 V C 2.586 178.801 176.094 0.201 0.000 1.043 250 V CA 2.015 64.440 62.300 0.208 0.000 1.014 250 V CB -0.879 31.045 31.823 0.168 0.000 0.645 250 V HN 0.381 nan 8.190 nan 0.000 0.447 251 V N -0.429 119.554 119.914 0.115 0.000 2.332 251 V HA -0.250 3.870 4.120 0.000 0.000 0.248 251 V C 2.405 178.561 176.094 0.103 0.000 1.055 251 V CA 1.663 64.027 62.300 0.107 0.000 1.038 251 V CB -0.686 31.182 31.823 0.076 0.000 0.651 251 V HN 0.374 nan 8.190 nan 0.000 0.450 252 L N -0.062 121.210 121.223 0.082 0.000 2.083 252 L HA -0.140 4.200 4.340 0.000 0.000 0.209 252 L C 2.370 179.260 176.870 0.033 0.000 1.083 252 L CA 1.860 56.737 54.840 0.062 0.000 0.752 252 L CB -1.082 41.007 42.059 0.051 0.000 0.899 252 L HN 0.364 nan 8.230 nan 0.000 0.433 253 K N -0.601 119.799 120.400 0.000 0.000 2.057 253 K HA -0.115 4.205 4.320 0.000 0.000 0.206 253 K C 2.036 178.595 176.600 -0.069 0.000 1.050 253 K CA 1.207 57.415 56.287 -0.133 0.000 0.935 253 K CB -0.082 32.164 32.500 -0.423 0.000 0.715 253 K HN 0.239 nan 8.250 nan 0.000 0.439 254 A N 0.847 123.732 122.820 0.109 0.000 2.070 254 A HA -0.078 4.242 4.320 0.000 0.000 0.220 254 A C 1.741 179.372 177.584 0.078 0.000 1.159 254 A CA 1.099 53.256 52.037 0.199 0.000 0.656 254 A CB -0.360 18.784 19.000 0.240 0.000 0.800 254 A HN 0.351 nan 8.150 nan 0.000 0.453 255 L N -0.300 120.939 121.223 0.026 0.000 2.653 255 L HA 0.243 4.583 4.340 0.000 0.000 0.231 255 L C 1.143 178.158 176.870 0.241 0.000 1.153 255 L CA -0.342 54.493 54.840 -0.009 0.000 0.933 255 L CB -0.287 41.720 42.059 -0.086 0.000 1.175 255 L HN 0.363 nan 8.230 nan 0.000 0.473 256 A N 0.303 123.229 122.820 0.177 0.000 2.565 256 A HA 0.034 4.354 4.320 0.000 0.000 0.237 256 A C 1.261 178.957 177.584 0.187 0.000 1.053 256 A CA 0.047 52.169 52.037 0.142 0.000 0.755 256 A CB 0.365 19.398 19.000 0.055 0.000 0.980 256 A HN 0.137 nan 8.150 nan 0.000 0.506 257 K N 1.289 121.761 120.400 0.119 0.000 2.097 257 K HA -0.075 4.245 4.320 0.000 0.000 0.205 257 K C 0.542 177.143 176.600 0.001 0.000 1.050 257 K CA 0.777 57.097 56.287 0.055 0.000 0.938 257 K CB -0.303 32.208 32.500 0.018 0.000 0.718 257 K HN 0.727 nan 8.250 nan 0.000 0.442 258 N N 1.614 120.321 118.700 0.010 0.000 2.408 258 N HA 0.072 4.813 4.740 0.000 0.000 0.257 258 N C -2.151 173.362 175.510 0.005 0.000 1.064 258 N CA -2.032 51.014 53.050 -0.006 0.000 0.952 258 N CB 1.529 40.013 38.487 -0.006 0.000 1.093 258 N HN -0.218 nan 8.380 nan 0.000 0.490 259 P HA -0.146 nan 4.420 nan 0.000 0.217 259 P C 0.701 178.007 177.300 0.009 0.000 1.148 259 P CA 1.159 64.265 63.100 0.009 0.000 0.834 259 P CB 0.392 32.087 31.700 -0.008 0.000 0.783 260 E N -0.857 119.343 120.200 -0.001 0.000 2.267 260 E HA -0.150 4.200 4.350 0.000 0.000 0.197 260 E C 1.069 177.664 176.600 -0.008 0.000 0.998 260 E CA 1.041 57.439 56.400 -0.003 0.000 0.830 260 E CB -0.798 28.899 29.700 -0.006 0.000 0.751 260 E HN 0.506 nan 8.360 nan 0.000 0.491 261 N N -0.363 118.331 118.700 -0.010 0.000 2.205 261 N HA 0.064 4.805 4.740 0.000 0.000 0.201 261 N C 0.477 175.950 175.510 -0.063 0.000 1.128 261 N CA -0.241 52.790 53.050 -0.031 0.000 0.867 261 N CB 0.678 39.152 38.487 -0.021 0.000 0.996 261 N HN -0.078 nan 8.380 nan 0.000 0.503 262 R N 0.104 120.587 120.500 -0.028 0.000 2.668 262 R HA 0.172 4.512 4.340 0.000 0.000 0.268 262 R C -0.478 175.770 176.300 -0.088 0.000 1.232 262 R CA -0.473 55.601 56.100 -0.044 0.000 1.166 262 R CB 0.262 30.612 30.300 0.083 0.000 1.179 262 R HN 0.091 nan 8.270 nan 0.000 0.606 263 Y N 1.357 121.690 120.300 0.055 0.000 2.610 263 Y HA -0.115 4.435 4.550 0.000 0.000 0.332 263 Y C 1.570 177.498 175.900 0.047 0.000 1.201 263 Y CA 0.280 58.409 58.100 0.048 0.000 1.465 263 Y CB 0.398 38.888 38.460 0.050 0.000 1.283 263 Y HN 0.392 nan 8.280 nan 0.000 0.563 264 Q N 0.995 120.907 119.800 0.188 0.000 2.187 264 Q HA -0.002 4.338 4.340 0.000 0.000 0.199 264 Q C 0.616 176.684 176.000 0.114 0.000 0.957 264 Q CA 1.125 56.995 55.803 0.112 0.000 0.857 264 Q CB -0.059 28.724 28.738 0.075 0.000 0.929 264 Q HN 0.818 nan 8.270 nan 0.000 0.453 265 T N -4.773 109.866 114.554 0.142 0.000 2.906 265 T HA 0.686 5.036 4.350 0.000 0.000 0.295 265 T C 0.758 175.536 174.700 0.131 0.000 1.075 265 T CA -0.258 61.923 62.100 0.135 0.000 1.005 265 T CB 1.768 70.699 68.868 0.106 0.000 1.136 265 T HN -0.044 nan 8.240 nan 0.000 0.498 266 A N 0.920 123.834 122.820 0.156 0.000 2.070 266 A HA 0.266 4.586 4.320 0.000 0.000 0.220 266 A C 2.435 180.016 177.584 -0.005 0.000 1.159 266 A CA 1.819 53.899 52.037 0.072 0.000 0.656 266 A CB -1.364 17.675 19.000 0.064 0.000 0.800 266 A HN 1.284 nan 8.150 nan 0.000 0.453 267 A N -0.045 122.788 122.820 0.022 0.000 1.855 267 A HA -0.159 4.161 4.320 0.000 0.000 0.215 267 A C 1.907 179.470 177.584 -0.036 0.000 1.191 267 A CA 1.504 53.539 52.037 -0.002 0.000 0.613 267 A CB -0.576 18.439 19.000 0.024 0.000 0.829 267 A HN 0.592 nan 8.150 nan 0.000 0.442 268 E N -0.929 119.269 120.200 -0.003 0.000 2.070 268 E HA -0.290 4.060 4.350 0.000 0.000 0.197 268 E C 2.054 178.493 176.600 -0.267 0.000 1.004 268 E CA 1.678 58.078 56.400 -0.001 0.000 0.805 268 E CB -0.312 29.487 29.700 0.165 0.000 0.744 268 E HN 0.731 nan 8.360 nan 0.000 0.451 269 M N 0.734 120.049 119.600 -0.475 0.000 2.080 269 M HA -0.227 4.253 4.480 0.000 0.000 0.260 269 M C 2.455 178.449 176.300 -0.510 0.000 1.068 269 M CA 1.591 56.303 55.300 -0.980 0.000 1.109 269 M CB -0.027 32.242 32.600 -0.552 0.000 1.342 269 M HN -0.103 nan 8.290 nan 0.000 0.405 270 R N 0.082 120.430 120.500 -0.254 0.000 2.120 270 R HA -0.111 4.229 4.340 0.000 0.000 0.234 270 R C 1.974 178.202 176.300 -0.119 0.000 1.123 270 R CA 1.437 57.448 56.100 -0.148 0.000 0.975 270 R CB -0.359 29.889 30.300 -0.086 0.000 0.866 270 R HN 0.525 nan 8.270 nan 0.000 0.446 271 A N 0.884 123.637 122.820 -0.113 0.000 1.933 271 A HA -0.175 4.145 4.320 0.000 0.000 0.218 271 A C 1.688 179.244 177.584 -0.048 0.000 1.175 271 A CA 1.811 53.813 52.037 -0.058 0.000 0.628 271 A CB -0.460 18.524 19.000 -0.026 0.000 0.814 271 A HN 0.346 nan 8.150 nan 0.000 0.444 272 D N -0.296 120.049 120.400 -0.091 0.000 2.183 272 D HA -0.039 4.601 4.640 0.000 0.000 0.203 272 D C 1.928 178.217 176.300 -0.020 0.000 0.969 272 D CA 0.685 54.672 54.000 -0.020 0.000 0.842 272 D CB -0.172 40.658 40.800 0.050 0.000 0.957 272 D HN 0.435 nan 8.370 nan 0.000 0.484 273 L N -0.242 120.938 121.223 -0.072 0.000 2.017 273 L HA -0.151 4.190 4.340 0.000 0.000 0.208 273 L C 2.509 179.392 176.870 0.020 0.000 1.073 273 L CA 0.581 55.406 54.840 -0.025 0.000 0.745 273 L CB -0.354 41.675 42.059 -0.050 0.000 0.894 273 L HN -0.050 nan 8.230 nan 0.000 0.432 274 V N -0.155 119.756 119.914 -0.004 0.000 2.332 274 V HA -0.322 3.798 4.120 0.000 0.000 0.248 274 V C 2.659 178.778 176.094 0.043 0.000 1.055 274 V CA 1.814 64.118 62.300 0.005 0.000 1.038 274 V CB -0.578 31.227 31.823 -0.030 0.000 0.651 274 V HN 0.404 nan 8.190 nan 0.000 0.450 275 R N -0.710 119.810 120.500 0.032 0.000 2.091 275 R HA -0.136 4.205 4.340 0.000 0.000 0.238 275 R C 2.191 178.524 176.300 0.055 0.000 1.136 275 R CA 1.534 57.659 56.100 0.041 0.000 0.959 275 R CB -0.482 29.841 30.300 0.038 0.000 0.856 275 R HN 0.409 nan 8.270 nan 0.000 0.437 276 V N 0.210 120.158 119.914 0.056 0.000 2.548 276 V HA -0.231 3.889 4.120 0.000 0.000 0.249 276 V C 2.316 178.443 176.094 0.056 0.000 1.055 276 V CA 1.578 63.905 62.300 0.045 0.000 1.065 276 V CB -0.693 31.148 31.823 0.031 0.000 0.681 276 V HN 0.428 nan 8.190 nan 0.000 0.462 277 H N 0.916 119.980 119.070 -0.010 0.000 2.353 277 H HA -0.126 4.430 4.556 0.000 0.000 0.300 277 H C 2.172 177.496 175.328 -0.008 0.000 1.090 277 H CA 1.792 57.833 56.048 -0.012 0.000 1.327 277 H CB 0.018 29.771 29.762 -0.015 0.000 1.383 277 H HN 0.383 nan 8.280 nan 0.000 0.508 278 N N -0.162 118.650 118.700 0.185 0.000 2.331 278 N HA -0.066 4.674 4.740 0.000 0.000 0.180 278 N C 1.395 176.940 175.510 0.058 0.000 1.019 278 N CA 1.329 54.450 53.050 0.117 0.000 0.881 278 N CB 0.040 38.570 38.487 0.072 0.000 0.972 278 N HN 0.607 nan 8.380 nan 0.000 0.435 279 G N 0.683 109.507 108.800 0.039 0.000 2.159 279 G HA2 -0.217 3.743 3.960 0.000 0.000 0.227 279 G HA3 -0.217 3.743 3.960 0.000 0.000 0.227 279 G C -0.391 174.521 174.900 0.020 0.000 0.986 279 G CA -0.150 44.961 45.100 0.017 0.000 0.651 279 G HN 0.418 nan 8.290 nan 0.000 0.523 280 E N 1.712 121.928 120.200 0.028 0.000 2.319 280 E HA 0.469 4.819 4.350 0.000 0.000 0.268 280 E C -2.261 174.356 176.600 0.027 0.000 1.050 280 E CA -1.946 54.469 56.400 0.026 0.000 0.878 280 E CB 1.207 30.923 29.700 0.027 0.000 1.066 280 E HN 0.212 nan 8.360 nan 0.000 0.406 281 P HA 0.085 nan 4.420 nan 0.000 0.268 281 P C -2.487 174.836 177.300 0.038 0.000 1.204 281 P CA -1.046 62.071 63.100 0.028 0.000 0.768 281 P CB 0.082 31.796 31.700 0.024 0.000 0.842 282 P HA 0.294 nan 4.420 nan 0.000 0.281 282 P C 0.450 177.793 177.300 0.070 0.000 1.264 282 P CA -0.408 62.733 63.100 0.068 0.000 0.824 282 P CB 1.364 33.116 31.700 0.087 0.000 1.092 283 E N -0.167 120.089 120.200 0.094 0.000 2.427 283 E HA 0.084 4.434 4.350 0.000 0.000 0.196 283 E C 0.724 177.360 176.600 0.060 0.000 1.028 283 E CA -0.010 56.436 56.400 0.077 0.000 0.864 283 E CB 0.007 29.762 29.700 0.091 0.000 0.813 283 E HN 0.512 nan 8.360 nan 0.000 0.514 284 A N 2.959 125.826 122.820 0.078 0.000 2.520 284 A HA 0.155 4.475 4.320 0.000 0.000 0.235 284 A C -2.157 175.431 177.584 0.007 0.000 1.065 284 A CA -0.950 51.099 52.037 0.019 0.000 0.764 284 A CB -0.186 18.849 19.000 0.059 0.000 1.002 284 A HN -0.096 nan 8.150 nan 0.000 0.502 285 P HA 0.224 nan 4.420 nan 0.000 0.274 285 P C -0.113 177.188 177.300 0.002 0.000 1.231 285 P CA -0.204 62.892 63.100 -0.008 0.000 0.790 285 P CB 0.494 32.183 31.700 -0.019 0.000 0.951 286 K N 1.344 121.747 120.400 0.006 0.000 2.504 286 K HA 0.209 4.530 4.320 0.000 0.000 0.199 286 K C 0.197 176.802 176.600 0.009 0.000 1.028 286 K CA -0.152 56.140 56.287 0.009 0.000 1.164 286 K CB -0.674 31.832 32.500 0.009 0.000 0.877 286 K HN 0.446 nan 8.250 nan 0.000 0.508 287 V N 0.000 119.919 119.914 0.008 0.000 2.409 287 V HA 0.000 4.120 4.120 0.000 0.000 0.244 287 V CA 0.000 62.307 62.300 0.011 0.000 1.235 287 V CB 0.000 31.832 31.823 0.016 0.000 1.184 287 V HN 0.000 nan 8.190 nan 0.000 0.556