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 1c16_1_G DATA FIRST_RESID 1 DATA SEQUENCE GSHSLRYFYT AVSRPGLGEP WFIIVGYVDD MQVLRFSSKE ETPRMXXXAP DATA SEQUENCE WLEQEEADNW EQQTRIVTIQ GQLSERNLMT LVHFYNKSMD DSHTLQWLQG DATA SEQUENCE cDVEPDRHLc LWYNQLAYDS EDLPTLNENP SScTXXXXXX XXXXXXXVGN DATA SEQUENCE STVPHISQDL KSHcSDLLQK YLEKGKERLL RSDPPKAHVT RHPRPEGDVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE LGKEQSYTcH VYHEGLPEPL ILRWGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.909 174.900 0.014 0.000 0.946 1 G CA 0.000 45.123 45.100 0.038 0.000 0.502 2 S N 0.264 115.914 115.700 -0.084 0.000 2.576 2 S HA 0.619 5.089 4.470 -0.000 0.000 0.276 2 S C -0.282 174.138 174.600 -0.299 0.000 1.339 2 S CA 0.072 58.228 58.200 -0.073 0.000 1.039 2 S CB 0.673 63.845 63.200 -0.046 0.000 0.902 2 S HN 0.413 nan 8.310 nan 0.000 0.516 3 H N 0.315 119.426 119.070 0.068 0.000 2.980 3 H HA 0.597 5.153 4.556 -0.000 0.000 0.367 3 H C -0.814 174.557 175.328 0.071 0.000 1.206 3 H CA -0.521 55.573 56.048 0.077 0.000 1.126 3 H CB 2.116 31.937 29.762 0.098 0.000 1.838 3 H HN 0.754 nan 8.280 nan 0.000 0.552 4 S N 1.448 117.255 115.700 0.178 0.000 2.549 4 S HA 0.630 5.100 4.470 -0.000 0.000 0.280 4 S C -1.623 173.020 174.600 0.072 0.000 1.109 4 S CA -0.899 57.362 58.200 0.101 0.000 0.905 4 S CB 1.988 65.201 63.200 0.021 0.000 1.081 4 S HN 0.491 nan 8.310 nan 0.000 0.477 5 L N 1.570 122.809 121.223 0.027 0.000 2.362 5 L HA 0.841 5.181 4.340 -0.000 0.000 0.275 5 L C -1.112 175.677 176.870 -0.135 0.000 0.998 5 L CA -0.292 54.503 54.840 -0.075 0.000 0.820 5 L CB 1.483 43.511 42.059 -0.052 0.000 1.270 5 L HN 0.772 nan 8.230 nan 0.000 0.415 6 R N 3.947 124.310 120.500 -0.229 0.000 2.771 6 R HA 0.493 4.833 4.340 -0.000 0.000 0.274 6 R C -1.818 174.260 176.300 -0.370 0.000 0.987 6 R CA -0.628 55.297 56.100 -0.292 0.000 0.908 6 R CB 1.740 31.836 30.300 -0.340 0.000 1.213 6 R HN 0.619 nan 8.270 nan 0.000 0.468 7 Y N 1.316 121.472 120.300 -0.241 0.000 2.326 7 Y HA 0.438 4.988 4.550 -0.000 0.000 0.329 7 Y C -0.423 175.389 175.900 -0.147 0.000 0.973 7 Y CA -0.656 57.407 58.100 -0.063 0.000 1.162 7 Y CB 1.248 39.649 38.460 -0.100 0.000 1.147 7 Y HN 0.333 nan 8.280 nan 0.000 0.456 8 F N 3.636 123.699 119.950 0.188 0.000 2.391 8 F HA 0.285 4.812 4.527 -0.000 0.000 0.359 8 F C -0.255 175.681 175.800 0.227 0.000 1.122 8 F CA -1.187 56.913 58.000 0.166 0.000 1.120 8 F CB 0.359 39.423 39.000 0.108 0.000 1.142 8 F HN 0.403 nan 8.300 nan 0.000 0.483 9 Y N 2.330 122.759 120.300 0.215 0.000 2.387 9 Y HA 0.664 5.213 4.550 -0.000 0.000 0.336 9 Y C -0.546 175.487 175.900 0.222 0.000 1.067 9 Y CA -0.593 57.610 58.100 0.171 0.000 1.114 9 Y CB 1.481 39.983 38.460 0.071 0.000 1.208 9 Y HN 0.583 nan 8.280 nan 0.000 0.458 10 T N 5.078 119.329 114.554 -0.506 0.000 3.011 10 T HA 0.748 5.098 4.350 -0.000 0.000 0.303 10 T C -1.348 173.056 174.700 -0.493 0.000 0.997 10 T CA -0.606 61.309 62.100 -0.307 0.000 1.007 10 T CB 1.053 69.930 68.868 0.016 0.000 1.017 10 T HN 0.802 nan 8.240 nan 0.000 0.443 11 A N 2.664 125.339 122.820 -0.241 0.000 2.356 11 A HA 0.853 5.173 4.320 -0.000 0.000 0.310 11 A C -0.876 176.826 177.584 0.197 0.000 1.075 11 A CA -0.718 51.300 52.037 -0.031 0.000 0.746 11 A CB 1.236 20.265 19.000 0.047 0.000 1.221 11 A HN 0.691 nan 8.150 nan 0.000 0.443 12 V N 2.348 122.448 119.914 0.309 0.000 2.531 12 V HA 0.545 4.665 4.120 -0.000 0.000 0.301 12 V C 0.418 176.675 176.094 0.271 0.000 1.034 12 V CA -0.516 61.965 62.300 0.302 0.000 0.865 12 V CB 1.721 33.742 31.823 0.329 0.000 0.995 12 V HN 1.069 nan 8.190 nan 0.000 0.424 13 S N 4.703 120.543 115.700 0.232 0.000 2.565 13 S HA 0.652 5.122 4.470 -0.000 0.000 0.274 13 S C -0.240 174.452 174.600 0.153 0.000 1.309 13 S CA -0.810 57.512 58.200 0.203 0.000 1.043 13 S CB 0.896 64.234 63.200 0.231 0.000 0.939 13 S HN 0.675 nan 8.310 nan 0.000 0.504 14 R N 1.992 122.569 120.500 0.127 0.000 2.229 14 R HA 0.391 4.731 4.340 -0.000 0.000 0.332 14 R C -2.797 173.547 176.300 0.074 0.000 0.989 14 R CA -1.956 54.193 56.100 0.083 0.000 0.842 14 R CB 0.475 30.818 30.300 0.072 0.000 1.119 14 R HN 0.459 nan 8.270 nan 0.000 0.456 15 P HA -0.149 nan 4.420 nan 0.000 0.247 15 P C 0.850 178.178 177.300 0.048 0.000 1.141 15 P CA 1.452 64.584 63.100 0.053 0.000 0.858 15 P CB 0.308 32.024 31.700 0.028 0.000 0.804 16 G N 3.826 112.661 108.800 0.058 0.000 5.186 16 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.291 16 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.291 16 G C 0.165 175.090 174.900 0.042 0.000 1.394 16 G CA 0.163 45.292 45.100 0.047 0.000 1.121 16 G HN 0.527 nan 8.290 nan 0.000 0.802 17 L N 2.659 123.903 121.223 0.035 0.000 2.600 17 L HA 0.466 4.806 4.340 -0.000 0.000 0.278 17 L C 1.230 178.122 176.870 0.037 0.000 1.139 17 L CA 0.596 55.454 54.840 0.030 0.000 0.933 17 L CB -0.917 41.154 42.059 0.021 0.000 1.266 17 L HN 1.650 nan 8.230 nan 0.000 0.471 18 G N 2.812 111.636 108.800 0.041 0.000 2.603 18 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.686 18 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.686 18 G C -0.662 174.279 174.900 0.067 0.000 1.286 18 G CA -0.564 44.566 45.100 0.049 0.000 0.871 18 G HN 0.749 nan 8.290 nan 0.000 0.568 19 E N 0.706 120.951 120.200 0.076 0.000 2.318 19 E HA 0.639 4.989 4.350 -0.000 0.000 0.265 19 E C -2.149 174.530 176.600 0.131 0.000 1.069 19 E CA -1.688 54.770 56.400 0.096 0.000 0.893 19 E CB 1.500 31.255 29.700 0.091 0.000 1.076 19 E HN 0.469 nan 8.360 nan 0.000 0.414 20 P HA -0.069 nan 4.420 nan 0.000 0.270 20 P C -1.249 176.201 177.300 0.250 0.000 1.223 20 P CA -0.229 62.997 63.100 0.211 0.000 0.785 20 P CB 0.460 32.288 31.700 0.213 0.000 0.923 21 W N 4.939 126.281 121.300 0.070 0.000 2.570 21 W HA 0.580 5.240 4.660 -0.000 0.000 0.337 21 W C -1.354 175.205 176.519 0.067 0.000 1.067 21 W CA -0.325 57.014 57.345 -0.010 0.000 1.229 21 W CB 0.869 30.302 29.460 -0.045 0.000 1.355 21 W HN 0.427 nan 8.180 nan 0.000 0.555 22 F N 4.870 124.126 119.950 -1.157 0.000 2.745 22 F HA 0.813 5.340 4.527 -0.000 0.000 0.316 22 F C -2.034 172.914 175.800 -1.420 0.000 1.155 22 F CA -2.218 55.075 58.000 -1.178 0.000 0.937 22 F CB 1.082 39.765 39.000 -0.530 0.000 1.361 22 F HN 0.428 nan 8.300 nan 0.000 0.472 23 I N 1.572 121.904 120.570 -0.397 0.000 2.828 23 I HA 0.579 4.749 4.170 -0.000 0.000 0.295 23 I C -2.126 174.065 176.117 0.122 0.000 1.459 23 I CA -0.752 60.438 61.300 -0.183 0.000 1.015 23 I CB 2.212 40.015 38.000 -0.329 0.000 1.345 23 I HN 0.707 nan 8.210 nan 0.000 0.449 24 I N 7.429 128.160 120.570 0.269 0.000 2.468 24 I HA 0.363 4.533 4.170 -0.000 0.000 0.284 24 I C -1.021 175.282 176.117 0.310 0.000 1.038 24 I CA -0.749 60.750 61.300 0.331 0.000 1.083 24 I CB 1.878 40.110 38.000 0.387 0.000 1.223 24 I HN 0.137 nan 8.210 nan 0.000 0.443 25 V N 4.989 125.100 119.914 0.329 0.000 2.398 25 V HA 0.604 4.724 4.120 -0.000 0.000 0.286 25 V C 0.609 176.932 176.094 0.381 0.000 1.026 25 V CA -0.464 62.018 62.300 0.304 0.000 0.868 25 V CB 1.609 33.625 31.823 0.322 0.000 0.982 25 V HN 0.844 nan 8.190 nan 0.000 0.443 26 G N 3.459 112.361 108.800 0.170 0.000 2.372 26 G HA2 0.617 4.577 3.960 -0.000 0.000 0.323 26 G HA3 0.617 4.577 3.960 -0.000 0.000 0.323 26 G C -1.532 173.317 174.900 -0.085 0.000 1.152 26 G CA -0.195 44.880 45.100 -0.041 0.000 0.906 26 G HN 0.445 nan 8.290 nan 0.000 0.460 27 Y N 0.469 120.691 120.300 -0.129 0.000 2.562 27 Y HA 0.611 5.161 4.550 -0.000 0.000 0.343 27 Y C -0.068 175.748 175.900 -0.140 0.000 1.025 27 Y CA -0.923 57.151 58.100 -0.043 0.000 1.082 27 Y CB 2.927 41.459 38.460 0.121 0.000 1.264 27 Y HN 0.353 nan 8.280 nan 0.000 0.478 28 V N 3.024 123.009 119.914 0.119 0.000 2.488 28 V HA 0.328 4.448 4.120 -0.000 0.000 0.293 28 V C -0.626 175.611 176.094 0.239 0.000 1.027 28 V CA -0.888 61.464 62.300 0.086 0.000 0.862 28 V CB 0.880 32.720 31.823 0.028 0.000 1.008 28 V HN 0.962 nan 8.190 nan 0.000 0.428 29 D N 3.138 123.668 120.400 0.217 0.000 3.639 29 D HA -0.204 4.436 4.640 -0.000 0.000 0.162 29 D C 0.476 176.936 176.300 0.267 0.000 1.054 29 D CA 1.636 55.769 54.000 0.222 0.000 1.085 29 D CB -0.312 40.679 40.800 0.318 0.000 0.547 29 D HN 0.681 nan 8.370 nan 0.000 0.595 30 D N 0.086 120.676 120.400 0.316 0.000 2.395 30 D HA 0.132 4.772 4.640 -0.000 0.000 0.226 30 D C 0.010 176.674 176.300 0.607 0.000 1.146 30 D CA 0.185 54.431 54.000 0.410 0.000 0.830 30 D CB 0.055 41.014 40.800 0.267 0.000 0.958 30 D HN 0.108 nan 8.370 nan 0.000 0.501 31 M N 0.569 120.471 119.600 0.504 0.000 2.383 31 M HA 0.243 4.723 4.480 -0.000 0.000 0.325 31 M C 0.076 176.433 176.300 0.095 0.000 1.092 31 M CA -0.531 54.978 55.300 0.349 0.000 0.961 31 M CB 2.334 35.126 32.600 0.319 0.000 1.672 31 M HN -0.136 nan 8.290 nan 0.000 0.438 32 Q N 1.776 121.472 119.800 -0.174 0.000 2.288 32 Q HA 0.392 4.732 4.340 -0.000 0.000 0.254 32 Q C 0.338 176.235 176.000 -0.171 0.000 0.932 32 Q CA -0.180 55.232 55.803 -0.652 0.000 0.902 32 Q CB 1.108 29.456 28.738 -0.649 0.000 1.203 32 Q HN 0.725 nan 8.270 nan 0.000 0.415 33 V N 1.894 121.649 119.914 -0.265 0.000 3.497 33 V HA 0.424 4.544 4.120 -0.000 0.000 0.272 33 V C -0.035 175.954 176.094 -0.176 0.000 1.474 33 V CA -0.207 61.954 62.300 -0.232 0.000 1.025 33 V CB 0.439 32.140 31.823 -0.205 0.000 0.820 33 V HN 0.607 nan 8.190 nan 0.000 0.437 34 L N 0.933 122.062 121.223 -0.156 0.000 2.469 34 L HA 0.770 5.110 4.340 -0.000 0.000 0.256 34 L C -1.248 175.628 176.870 0.011 0.000 1.006 34 L CA -0.789 54.018 54.840 -0.055 0.000 0.832 34 L CB 2.338 44.392 42.059 -0.009 0.000 1.421 34 L HN 0.325 nan 8.230 nan 0.000 0.410 35 R N 2.820 123.364 120.500 0.073 0.000 2.626 35 R HA 0.598 4.938 4.340 -0.000 0.000 0.274 35 R C -2.476 173.975 176.300 0.252 0.000 1.031 35 R CA -0.463 55.717 56.100 0.133 0.000 0.898 35 R CB 2.051 32.394 30.300 0.071 0.000 1.222 35 R HN 0.594 nan 8.270 nan 0.000 0.455 36 F N 2.633 122.627 119.950 0.074 0.000 2.639 36 F HA 0.439 4.966 4.527 -0.000 0.000 0.326 36 F C -1.499 174.374 175.800 0.120 0.000 1.150 36 F CA 0.031 58.087 58.000 0.093 0.000 1.057 36 F CB 1.938 41.010 39.000 0.121 0.000 1.300 36 F HN 0.732 nan 8.300 nan 0.000 0.486 37 S N 2.262 117.568 115.700 -0.657 0.000 2.776 37 S HA 0.669 5.139 4.470 -0.000 0.000 0.292 37 S C -1.078 172.739 174.600 -1.305 0.000 1.187 37 S CA -0.956 56.738 58.200 -0.843 0.000 0.834 37 S CB 1.223 64.098 63.200 -0.542 0.000 1.199 37 S HN 0.620 nan 8.310 nan 0.000 0.514 38 S N 2.259 116.971 115.700 -1.647 0.000 2.575 38 S HA 0.294 4.764 4.470 -0.000 0.000 0.295 38 S C -0.773 173.506 174.600 -0.535 0.000 1.267 38 S CA 0.027 57.565 58.200 -1.103 0.000 1.074 38 S CB -0.563 62.183 63.200 -0.757 0.000 0.829 38 S HN 0.657 nan 8.310 nan 0.000 0.497 39 K N 2.000 122.177 120.400 -0.371 0.000 6.228 39 K HA -0.142 4.178 4.320 -0.000 0.000 0.581 39 K C -0.597 175.861 176.600 -0.236 0.000 1.437 39 K CA 0.770 56.929 56.287 -0.213 0.000 1.549 39 K CB -1.374 31.053 32.500 -0.121 0.000 1.807 39 K HN 0.920 nan 8.250 nan 0.000 0.358 40 E N 0.655 120.722 120.200 -0.222 0.000 3.127 40 E HA 0.046 4.396 4.350 -0.000 0.000 0.338 40 E C 0.286 176.866 176.600 -0.034 0.000 1.049 40 E CA -0.602 55.703 56.400 -0.158 0.000 0.864 40 E CB 0.956 30.486 29.700 -0.284 0.000 1.247 40 E HN 0.222 nan 8.360 nan 0.000 0.452 41 E N 0.438 120.677 120.200 0.065 0.000 2.015 41 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 41 E C 1.026 177.795 176.600 0.282 0.000 0.991 41 E CA 1.625 58.108 56.400 0.139 0.000 0.802 41 E CB 0.126 29.880 29.700 0.089 0.000 0.759 41 E HN 0.637 nan 8.360 nan 0.000 0.447 42 T N -0.680 114.023 114.554 0.248 0.000 2.940 42 T HA 0.552 4.902 4.350 -0.000 0.000 0.288 42 T C -2.769 172.146 174.700 0.358 0.000 1.045 42 T CA -2.260 59.996 62.100 0.260 0.000 1.018 42 T CB 1.720 70.658 68.868 0.117 0.000 1.151 42 T HN -0.265 nan 8.240 nan 0.000 0.529 43 P HA 0.378 nan 4.420 nan 0.000 0.280 43 P C -0.569 176.810 177.300 0.132 0.000 1.244 43 P CA -0.612 62.675 63.100 0.312 0.000 0.784 43 P CB 0.434 32.181 31.700 0.078 0.000 0.913 44 R N 3.110 123.678 120.500 0.115 0.000 2.265 44 R HA 0.454 4.794 4.340 -0.000 0.000 0.314 44 R C 0.381 176.680 176.300 -0.002 0.000 1.053 44 R CA -0.143 55.984 56.100 0.044 0.000 0.931 44 R CB 0.490 30.809 30.300 0.032 0.000 1.024 44 R HN 0.504 nan 8.270 nan 0.000 0.457 50 P HA -0.163 nan 4.420 nan 0.000 0.216 50 P C 1.399 178.664 177.300 -0.058 0.000 1.153 50 P CA 1.820 64.854 63.100 -0.111 0.000 0.858 50 P CB -0.313 31.394 31.700 0.011 0.000 0.789 51 W N 0.104 121.422 121.300 0.030 0.000 2.908 51 W HA 0.137 4.796 4.660 -0.000 0.000 0.250 51 W C -0.118 176.426 176.519 0.042 0.000 1.284 51 W CA -0.349 57.010 57.345 0.025 0.000 1.352 51 W CB -1.569 27.895 29.460 0.007 0.000 1.133 51 W HN -0.112 nan 8.180 nan 0.000 0.684 52 L N 1.085 122.305 121.223 -0.005 0.000 2.344 52 L HA 0.242 4.582 4.340 -0.000 0.000 0.272 52 L C 0.884 177.778 176.870 0.039 0.000 1.035 52 L CA -0.862 54.000 54.840 0.036 0.000 0.807 52 L CB 1.230 43.243 42.059 -0.077 0.000 1.237 52 L HN -0.204 nan 8.230 nan 0.000 0.442 53 E N 2.033 122.251 120.200 0.031 0.000 2.026 53 E HA -0.091 4.259 4.350 -0.000 0.000 0.249 53 E C 0.403 176.968 176.600 -0.057 0.000 1.273 53 E CA 0.032 56.422 56.400 -0.017 0.000 0.991 53 E CB 0.352 30.024 29.700 -0.047 0.000 1.076 53 E HN 0.538 nan 8.360 nan 0.000 0.438 54 Q N 2.042 121.826 119.800 -0.027 0.000 1.921 54 Q HA -0.178 4.162 4.340 -0.000 0.000 0.208 54 Q C 0.719 176.679 176.000 -0.066 0.000 0.994 54 Q CA 0.933 56.719 55.803 -0.028 0.000 0.857 54 Q CB -0.226 28.510 28.738 -0.004 0.000 0.925 54 Q HN 0.541 nan 8.270 nan 0.000 0.421 55 E N 2.193 122.363 120.200 -0.050 0.000 3.471 55 E HA -0.228 4.122 4.350 -0.000 0.000 0.240 55 E C -0.849 175.691 176.600 -0.100 0.000 0.916 55 E CA 0.906 57.271 56.400 -0.059 0.000 0.943 55 E CB -0.095 29.578 29.700 -0.045 0.000 0.889 55 E HN 0.321 nan 8.360 nan 0.000 0.575 56 E N 2.547 122.685 120.200 -0.102 0.000 2.649 56 E HA 0.442 4.792 4.350 -0.000 0.000 0.308 56 E C -1.864 174.671 176.600 -0.109 0.000 1.017 56 E CA -0.209 56.105 56.400 -0.143 0.000 0.848 56 E CB 0.842 30.388 29.700 -0.257 0.000 1.240 56 E HN 0.566 nan 8.360 nan 0.000 0.421 57 A N 4.247 127.010 122.820 -0.095 0.000 2.363 57 A HA 0.539 4.859 4.320 -0.000 0.000 0.270 57 A C 0.171 177.712 177.584 -0.071 0.000 1.121 57 A CA 0.713 52.711 52.037 -0.065 0.000 0.800 57 A CB -0.045 18.924 19.000 -0.052 0.000 1.052 57 A HN 0.912 nan 8.150 nan 0.000 0.493 58 D N 0.927 121.303 120.400 -0.040 0.000 3.424 58 D HA -0.335 4.305 4.640 -0.000 0.000 0.162 58 D C 0.550 176.831 176.300 -0.031 0.000 1.055 58 D CA 2.373 56.360 54.000 -0.020 0.000 1.016 58 D CB -0.843 39.947 40.800 -0.017 0.000 0.500 58 D HN 1.371 nan 8.370 nan 0.000 0.501 59 N N -1.791 116.899 118.700 -0.018 0.000 6.114 59 N HA -0.313 4.427 4.740 -0.000 0.000 0.393 59 N C -0.116 175.508 175.510 0.190 0.000 0.998 59 N CA 1.736 54.782 53.050 -0.007 0.000 2.178 59 N CB -0.721 37.644 38.487 -0.203 0.000 0.678 59 N HN 0.892 nan 8.380 nan 0.000 0.598 60 W N -2.984 118.277 121.300 -0.066 0.000 1.635 60 W HA -0.354 4.306 4.660 -0.000 0.000 0.241 60 W C 1.632 178.107 176.519 -0.073 0.000 0.979 60 W CA 0.874 58.172 57.345 -0.077 0.000 0.421 60 W CB -1.313 28.097 29.460 -0.084 0.000 1.984 60 W HN 0.676 nan 8.180 nan 0.000 1.327 61 E N 0.399 120.702 120.200 0.171 0.000 2.021 61 E HA -0.335 4.015 4.350 -0.000 0.000 0.200 61 E C 1.944 178.525 176.600 -0.031 0.000 1.015 61 E CA 1.813 58.239 56.400 0.044 0.000 0.824 61 E CB -0.609 29.109 29.700 0.029 0.000 0.762 61 E HN 0.240 nan 8.360 nan 0.000 0.454 62 Q N 0.438 120.217 119.800 -0.035 0.000 2.165 62 Q HA -0.317 4.023 4.340 -0.000 0.000 0.215 62 Q C 2.069 177.947 176.000 -0.204 0.000 1.010 62 Q CA 1.897 57.604 55.803 -0.161 0.000 0.896 62 Q CB -0.583 28.038 28.738 -0.195 0.000 0.956 62 Q HN 0.426 nan 8.270 nan 0.000 0.413 63 Q N -0.350 119.363 119.800 -0.146 0.000 1.965 63 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 63 Q C 2.109 177.953 176.000 -0.260 0.000 0.981 63 Q CA 2.367 58.043 55.803 -0.210 0.000 0.834 63 Q CB -0.140 28.462 28.738 -0.226 0.000 0.900 63 Q HN 0.609 nan 8.270 nan 0.000 0.426 64 T N -0.901 113.514 114.554 -0.233 0.000 2.751 64 T HA -0.297 4.053 4.350 -0.000 0.000 0.268 64 T C 1.777 176.309 174.700 -0.280 0.000 1.045 64 T CA 1.638 63.576 62.100 -0.270 0.000 1.142 64 T CB -0.405 68.368 68.868 -0.158 0.000 0.851 64 T HN 0.312 nan 8.240 nan 0.000 0.474 65 R N 0.712 121.085 120.500 -0.211 0.000 2.064 65 R HA 0.066 4.406 4.340 -0.000 0.000 0.228 65 R C 2.664 178.823 176.300 -0.236 0.000 1.144 65 R CA 1.575 57.561 56.100 -0.189 0.000 0.932 65 R CB -0.466 29.742 30.300 -0.154 0.000 0.833 65 R HN 0.485 nan 8.270 nan 0.000 0.429 66 I N 0.684 121.093 120.570 -0.268 0.000 2.118 66 I HA -0.337 3.833 4.170 -0.000 0.000 0.241 66 I C 2.408 178.315 176.117 -0.348 0.000 1.070 66 I CA 1.524 62.644 61.300 -0.302 0.000 1.327 66 I CB -0.329 37.465 38.000 -0.344 0.000 1.034 66 I HN 0.113 nan 8.210 nan 0.000 0.405 67 V N 1.028 120.697 119.914 -0.407 0.000 2.255 67 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 67 V C 2.675 178.489 176.094 -0.466 0.000 1.051 67 V CA 2.642 64.667 62.300 -0.457 0.000 1.018 67 V CB -1.357 30.154 31.823 -0.521 0.000 0.641 67 V HN 0.648 nan 8.190 nan 0.000 0.445 68 T N -0.392 113.837 114.554 -0.542 0.000 2.699 68 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 68 T C 1.803 176.439 174.700 -0.106 0.000 1.036 68 T CA 1.896 63.811 62.100 -0.308 0.000 1.147 68 T CB -0.487 68.268 68.868 -0.189 0.000 0.862 68 T HN 0.280 nan 8.240 nan 0.000 0.446 69 I N 1.769 122.241 120.570 -0.164 0.000 2.142 69 I HA -0.153 4.017 4.170 -0.000 0.000 0.240 69 I C 2.875 178.892 176.117 -0.166 0.000 1.078 69 I CA 1.411 62.634 61.300 -0.129 0.000 1.343 69 I CB -1.609 36.305 38.000 -0.142 0.000 1.046 69 I HN 0.368 nan 8.210 nan 0.000 0.405 70 Q N 0.790 120.435 119.800 -0.258 0.000 2.096 70 Q HA -0.215 4.125 4.340 -0.000 0.000 0.208 70 Q C 2.232 178.022 176.000 -0.350 0.000 0.993 70 Q CA 2.350 57.940 55.803 -0.355 0.000 0.862 70 Q CB -0.320 28.111 28.738 -0.513 0.000 0.915 70 Q HN 0.606 nan 8.270 nan 0.000 0.416 71 G N 0.070 108.650 108.800 -0.367 0.000 2.453 71 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.215 71 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.215 71 G C 1.178 175.836 174.900 -0.404 0.000 1.201 71 G CA 0.931 45.521 45.100 -0.851 0.000 0.784 71 G HN 0.420 nan 8.290 nan 0.000 0.545 72 Q N -0.088 119.690 119.800 -0.036 0.000 2.029 72 Q HA -0.113 4.227 4.340 -0.000 0.000 0.209 72 Q C 2.643 178.662 176.000 0.032 0.000 0.999 72 Q CA 1.486 57.334 55.803 0.074 0.000 0.857 72 Q CB -0.441 28.335 28.738 0.064 0.000 0.926 72 Q HN 0.429 nan 8.270 nan 0.000 0.415 73 L N 1.165 122.375 121.223 -0.022 0.000 2.349 73 L HA -0.202 4.138 4.340 -0.000 0.000 0.220 73 L C 2.540 179.428 176.870 0.030 0.000 1.130 73 L CA 0.879 55.715 54.840 -0.005 0.000 0.791 73 L CB -0.811 41.232 42.059 -0.027 0.000 0.918 73 L HN 0.346 nan 8.230 nan 0.000 0.444 74 S N -0.176 115.553 115.700 0.049 0.000 2.399 74 S HA -0.370 4.099 4.470 -0.000 0.000 0.235 74 S C 1.743 176.430 174.600 0.145 0.000 1.063 74 S CA 1.970 60.275 58.200 0.174 0.000 1.070 74 S CB -0.498 62.837 63.200 0.225 0.000 0.904 74 S HN 0.627 nan 8.310 nan 0.000 0.456 75 E N 1.625 121.897 120.200 0.119 0.000 2.017 75 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 75 E C 2.492 179.117 176.600 0.042 0.000 0.997 75 E CA 1.043 57.499 56.400 0.094 0.000 0.804 75 E CB -0.110 29.642 29.700 0.088 0.000 0.757 75 E HN 0.494 nan 8.360 nan 0.000 0.448 76 R N 0.415 120.925 120.500 0.017 0.000 2.103 76 R HA -0.153 4.187 4.340 -0.000 0.000 0.242 76 R C 2.101 178.360 176.300 -0.068 0.000 1.142 76 R CA 1.458 57.541 56.100 -0.028 0.000 0.960 76 R CB -0.719 29.562 30.300 -0.032 0.000 0.858 76 R HN 0.302 nan 8.270 nan 0.000 0.439 77 N N 1.132 119.805 118.700 -0.045 0.000 2.043 77 N HA -0.137 4.603 4.740 -0.000 0.000 0.193 77 N C 2.054 177.492 175.510 -0.121 0.000 1.037 77 N CA 1.074 54.068 53.050 -0.094 0.000 0.851 77 N CB -0.476 38.001 38.487 -0.017 0.000 1.027 77 N HN 0.180 nan 8.380 nan 0.000 0.422 78 L N 0.429 121.643 121.223 -0.016 0.000 2.012 78 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 78 L C 2.365 179.197 176.870 -0.064 0.000 1.073 78 L CA 0.998 55.843 54.840 0.008 0.000 0.748 78 L CB -0.302 41.826 42.059 0.115 0.000 0.891 78 L HN 0.155 nan 8.230 nan 0.000 0.431 79 M N -0.442 119.122 119.600 -0.060 0.000 2.065 79 M HA -0.185 4.295 4.480 -0.000 0.000 0.259 79 M C 2.598 178.803 176.300 -0.157 0.000 1.071 79 M CA 2.583 57.837 55.300 -0.077 0.000 1.109 79 M CB -1.817 30.745 32.600 -0.065 0.000 1.313 79 M HN 0.427 nan 8.290 nan 0.000 0.408 80 T N -0.762 113.633 114.554 -0.266 0.000 2.849 80 T HA -0.097 4.253 4.350 -0.000 0.000 0.270 80 T C 1.965 176.236 174.700 -0.714 0.000 1.066 80 T CA 0.836 62.637 62.100 -0.499 0.000 1.130 80 T CB -0.428 68.031 68.868 -0.682 0.000 0.864 80 T HN 0.123 nan 8.240 nan 0.000 0.481 81 L N 0.715 121.582 121.223 -0.593 0.000 2.056 81 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 81 L C 2.885 179.520 176.870 -0.392 0.000 1.078 81 L CA 1.104 55.513 54.840 -0.720 0.000 0.749 81 L CB -1.247 40.121 42.059 -1.152 0.000 0.901 81 L HN 0.252 nan 8.230 nan 0.000 0.433 82 V N -0.642 119.160 119.914 -0.186 0.000 2.295 82 V HA -0.334 3.786 4.120 -0.000 0.000 0.246 82 V C 2.512 178.655 176.094 0.082 0.000 1.049 82 V CA 1.829 64.132 62.300 0.005 0.000 1.024 82 V CB -0.787 31.032 31.823 -0.008 0.000 0.648 82 V HN 0.551 nan 8.190 nan 0.000 0.447 83 H N -0.898 118.121 119.070 -0.084 0.000 2.253 83 H HA -0.222 4.334 4.556 -0.000 0.000 0.296 83 H C 2.387 177.767 175.328 0.086 0.000 1.074 83 H CA 2.225 58.267 56.048 -0.011 0.000 1.263 83 H CB -0.129 29.599 29.762 -0.057 0.000 1.363 83 H HN 0.301 nan 8.280 nan 0.000 0.489 84 F N 0.389 120.149 119.950 -0.317 0.000 2.111 84 F HA -0.269 4.258 4.527 -0.000 0.000 0.300 84 F C 1.751 177.349 175.800 -0.337 0.000 1.088 84 F CA 1.263 58.961 58.000 -0.504 0.000 1.243 84 F CB -0.949 37.577 39.000 -0.790 0.000 0.996 84 F HN 0.357 nan 8.300 nan 0.000 0.483 85 Y N -0.197 120.212 120.300 0.183 0.000 2.507 85 Y HA 0.161 4.711 4.550 -0.000 0.000 0.254 85 Y C 0.719 176.690 175.900 0.118 0.000 1.171 85 Y CA -0.774 57.410 58.100 0.140 0.000 1.238 85 Y CB -1.569 37.015 38.460 0.206 0.000 1.148 85 Y HN 0.269 nan 8.280 nan 0.000 0.525 86 N N -0.140 118.699 118.700 0.232 0.000 2.702 86 N HA -0.295 4.445 4.740 -0.000 0.000 0.255 86 N C -0.843 174.770 175.510 0.171 0.000 0.983 86 N CA 0.687 53.847 53.050 0.183 0.000 0.768 86 N CB -1.628 36.950 38.487 0.152 0.000 0.918 86 N HN 0.289 nan 8.380 nan 0.000 0.540 87 K N 0.333 120.839 120.400 0.176 0.000 2.144 87 K HA 0.262 4.582 4.320 -0.000 0.000 0.270 87 K C 0.295 177.011 176.600 0.193 0.000 1.005 87 K CA -0.218 56.177 56.287 0.181 0.000 0.932 87 K CB 0.784 33.385 32.500 0.169 0.000 1.021 87 K HN 0.509 nan 8.250 nan 0.000 0.462 88 S N 2.456 118.284 115.700 0.213 0.000 2.784 88 S HA -0.107 4.363 4.470 -0.000 0.000 0.322 88 S C 0.843 175.592 174.600 0.248 0.000 1.234 88 S CA 0.178 58.486 58.200 0.181 0.000 1.064 88 S CB 0.098 63.375 63.200 0.130 0.000 0.787 88 S HN 0.577 nan 8.310 nan 0.000 0.506 89 M N 1.647 121.351 119.600 0.173 0.000 2.633 89 M HA 0.030 4.509 4.480 -0.000 0.000 0.226 89 M C 0.368 176.749 176.300 0.135 0.000 1.137 89 M CA 0.215 55.620 55.300 0.175 0.000 1.020 89 M CB -0.181 32.486 32.600 0.111 0.000 1.675 89 M HN 0.657 nan 8.290 nan 0.000 0.500 90 D N 0.245 120.711 120.400 0.110 0.000 2.327 90 D HA 0.050 4.690 4.640 -0.000 0.000 0.205 90 D C -0.044 176.278 176.300 0.037 0.000 0.989 90 D CA 0.680 54.717 54.000 0.062 0.000 0.873 90 D CB 0.240 41.068 40.800 0.045 0.000 0.955 90 D HN 0.316 nan 8.370 nan 0.000 0.515 91 D N -0.216 120.203 120.400 0.031 0.000 2.294 91 D HA 0.182 4.822 4.640 -0.000 0.000 0.250 91 D C -0.355 175.841 176.300 -0.175 0.000 1.058 91 D CA -0.257 53.676 54.000 -0.111 0.000 0.950 91 D CB 1.481 42.145 40.800 -0.226 0.000 1.158 91 D HN -0.282 nan 8.370 nan 0.000 0.453 92 S N 0.561 116.128 115.700 -0.222 0.000 2.420 92 S HA 0.300 4.770 4.470 -0.000 0.000 0.313 92 S C -1.024 173.444 174.600 -0.219 0.000 1.079 92 S CA -0.653 57.480 58.200 -0.111 0.000 1.104 92 S CB -0.316 62.866 63.200 -0.031 0.000 0.969 92 S HN 0.324 nan 8.310 nan 0.000 0.471 93 H N 1.779 120.887 119.070 0.064 0.000 2.496 93 H HA 0.602 5.158 4.556 -0.000 0.000 0.342 93 H C 0.705 176.105 175.328 0.120 0.000 1.170 93 H CA -0.489 55.577 56.048 0.031 0.000 1.274 93 H CB 1.222 30.976 29.762 -0.015 0.000 1.538 93 H HN 0.604 nan 8.280 nan 0.000 0.542 94 T N -0.402 114.286 114.554 0.225 0.000 2.912 94 T HA 0.532 4.882 4.350 -0.000 0.000 0.288 94 T C -0.845 174.050 174.700 0.324 0.000 1.030 94 T CA -1.020 61.225 62.100 0.242 0.000 1.020 94 T CB 1.285 70.256 68.868 0.172 0.000 1.056 94 T HN 0.365 nan 8.240 nan 0.000 0.480 95 L N 1.844 123.255 121.223 0.313 0.000 2.372 95 L HA 0.516 4.856 4.340 -0.000 0.000 0.274 95 L C -0.717 176.345 176.870 0.320 0.000 0.988 95 L CA -0.335 54.715 54.840 0.349 0.000 0.833 95 L CB 1.647 43.913 42.059 0.345 0.000 1.236 95 L HN 0.821 nan 8.230 nan 0.000 0.410 96 Q N 4.166 124.155 119.800 0.314 0.000 2.274 96 Q HA 0.484 4.824 4.340 -0.000 0.000 0.260 96 Q C -1.719 174.553 176.000 0.454 0.000 0.974 96 Q CA -0.483 55.525 55.803 0.342 0.000 0.876 96 Q CB 2.500 31.389 28.738 0.252 0.000 1.297 96 Q HN 0.642 nan 8.270 nan 0.000 0.446 97 W N 3.563 125.045 121.300 0.304 0.000 3.097 97 W HA 0.503 5.163 4.660 -0.000 0.000 0.335 97 W C -2.317 174.256 176.519 0.090 0.000 1.114 97 W CA -1.170 56.283 57.345 0.181 0.000 1.231 97 W CB 1.304 30.851 29.460 0.145 0.000 1.388 97 W HN 0.536 nan 8.180 nan 0.000 0.485 98 L N 5.987 127.454 121.223 0.406 0.000 2.349 98 L HA 0.553 4.893 4.340 -0.000 0.000 0.278 98 L C -0.668 176.126 176.870 -0.127 0.000 0.996 98 L CA -0.017 54.808 54.840 -0.025 0.000 0.825 98 L CB 1.484 43.464 42.059 -0.130 0.000 1.243 98 L HN 0.519 nan 8.230 nan 0.000 0.412 99 Q N 3.367 122.990 119.800 -0.295 0.000 2.484 99 Q HA 0.953 5.293 4.340 -0.000 0.000 0.285 99 Q C -0.543 175.272 176.000 -0.307 0.000 1.097 99 Q CA -0.806 54.755 55.803 -0.404 0.000 0.802 99 Q CB 2.627 31.166 28.738 -0.331 0.000 1.444 99 Q HN 0.974 nan 8.270 nan 0.000 0.429 100 G N -0.362 108.176 108.800 -0.437 0.000 2.350 100 G HA2 0.338 4.298 3.960 -0.000 0.000 0.282 100 G HA3 0.338 4.298 3.960 -0.000 0.000 0.282 100 G C -1.427 173.511 174.900 0.063 0.000 1.314 100 G CA -0.266 44.816 45.100 -0.030 0.000 0.915 100 G HN 1.235 nan 8.290 nan 0.000 0.499 101 c N -1.404 117.318 118.600 0.202 0.000 3.285 101 c HA 0.833 5.403 4.570 -0.000 0.000 0.325 101 c C -1.532 172.697 174.090 0.231 0.000 1.304 101 c CA -1.163 55.365 56.329 0.333 0.000 1.319 101 c CB 1.495 44.252 42.510 0.411 0.000 1.640 101 c HN 0.846 nan 8.230 nan 0.000 0.477 102 D N 0.638 121.205 120.400 0.278 0.000 2.185 102 D HA 0.813 5.453 4.640 -0.000 0.000 0.247 102 D C -0.553 175.845 176.300 0.163 0.000 1.027 102 D CA -0.055 54.060 54.000 0.192 0.000 0.861 102 D CB 2.066 42.998 40.800 0.219 0.000 1.202 102 D HN 0.688 nan 8.370 nan 0.000 0.453 103 V N 0.982 120.979 119.914 0.138 0.000 3.012 103 V HA 0.462 4.582 4.120 -0.000 0.000 0.307 103 V C -0.661 175.501 176.094 0.114 0.000 1.166 103 V CA -0.850 61.520 62.300 0.117 0.000 0.974 103 V CB 2.515 34.411 31.823 0.121 0.000 1.040 103 V HN 0.515 nan 8.190 nan 0.000 0.428 104 E N 3.261 123.512 120.200 0.086 0.000 2.649 104 E HA 0.348 4.697 4.350 -0.000 0.000 0.310 104 E C -2.395 174.247 176.600 0.070 0.000 1.036 104 E CA -1.427 55.026 56.400 0.088 0.000 0.772 104 E CB 2.521 32.262 29.700 0.069 0.000 1.513 104 E HN 0.392 nan 8.360 nan 0.000 0.384 105 P HA -0.183 nan 4.420 nan 0.000 0.216 105 P C 0.247 177.593 177.300 0.077 0.000 1.154 105 P CA 1.049 64.184 63.100 0.059 0.000 0.865 105 P CB 0.218 31.956 31.700 0.063 0.000 0.789 106 D N -0.818 119.628 120.400 0.075 0.000 2.488 106 D HA -0.012 4.628 4.640 -0.000 0.000 0.260 106 D C 0.892 177.237 176.300 0.074 0.000 1.273 106 D CA 0.642 54.685 54.000 0.072 0.000 0.912 106 D CB -0.261 40.577 40.800 0.062 0.000 0.982 106 D HN 0.272 nan 8.370 nan 0.000 0.492 107 R N -0.810 119.745 120.500 0.092 0.000 2.451 107 R HA -0.045 4.295 4.340 -0.000 0.000 0.320 107 R C -0.104 176.286 176.300 0.150 0.000 0.731 107 R CA -0.425 55.733 56.100 0.097 0.000 0.978 107 R CB 0.073 30.415 30.300 0.070 0.000 1.654 107 R HN 0.224 nan 8.270 nan 0.000 0.520 108 H N 1.077 120.168 119.070 0.035 0.000 2.404 108 H HA -0.206 4.350 4.556 -0.000 0.000 0.323 108 H C -1.187 174.163 175.328 0.036 0.000 1.029 108 H CA 1.035 57.103 56.048 0.033 0.000 1.111 108 H CB -0.609 29.168 29.762 0.024 0.000 1.524 108 H HN 0.100 nan 8.280 nan 0.000 0.394 109 L N 1.735 122.969 121.223 0.017 0.000 2.280 109 L HA 0.419 4.758 4.340 -0.000 0.000 0.287 109 L C -0.952 175.918 176.870 0.000 0.000 1.023 109 L CA -0.406 54.447 54.840 0.022 0.000 0.819 109 L CB 1.209 43.298 42.059 0.050 0.000 1.212 109 L HN 0.371 nan 8.230 nan 0.000 0.420 110 c N 6.479 125.076 118.600 -0.006 0.000 2.381 110 c HA 0.708 5.278 4.570 -0.000 0.000 0.328 110 c C -1.089 173.042 174.090 0.069 0.000 1.190 110 c CA -0.661 55.687 56.329 0.031 0.000 1.369 110 c CB 0.518 43.019 42.510 -0.016 0.000 2.029 110 c HN 0.790 nan 8.230 nan 0.000 0.448 111 L N 6.167 127.458 121.223 0.114 0.000 2.322 111 L HA 0.654 4.994 4.340 -0.000 0.000 0.281 111 L C -0.400 176.566 176.870 0.159 0.000 1.014 111 L CA -0.226 54.655 54.840 0.069 0.000 0.815 111 L CB 1.373 43.449 42.059 0.029 0.000 1.247 111 L HN 0.803 nan 8.230 nan 0.000 0.421 112 W N 5.113 126.325 121.300 -0.147 0.000 2.573 112 W HA 0.449 5.109 4.660 -0.000 0.000 0.326 112 W C -1.796 174.620 176.519 -0.172 0.000 1.049 112 W CA -0.618 56.697 57.345 -0.049 0.000 1.220 112 W CB 1.424 30.874 29.460 -0.017 0.000 1.373 112 W HN 0.390 nan 8.180 nan 0.000 0.507 113 Y N 3.859 123.580 120.300 -0.965 0.000 2.429 113 Y HA 0.265 4.815 4.550 -0.000 0.000 0.342 113 Y C -0.081 175.127 175.900 -1.153 0.000 1.004 113 Y CA -0.942 56.666 58.100 -0.819 0.000 1.075 113 Y CB 1.961 40.146 38.460 -0.458 0.000 1.214 113 Y HN 0.457 nan 8.280 nan 0.000 0.455 114 N N 1.933 120.408 118.700 -0.375 0.000 2.701 114 N HA 0.223 4.963 4.740 -0.000 0.000 0.258 114 N C -1.998 173.558 175.510 0.078 0.000 1.262 114 N CA -0.413 52.583 53.050 -0.090 0.000 0.780 114 N CB 0.622 39.194 38.487 0.142 0.000 1.380 114 N HN 0.671 nan 8.380 nan 0.000 0.548 115 Q N 1.879 121.748 119.800 0.115 0.000 2.337 115 Q HA 0.605 4.945 4.340 -0.000 0.000 0.266 115 Q C -1.072 175.002 176.000 0.124 0.000 1.023 115 Q CA -0.839 55.019 55.803 0.092 0.000 0.829 115 Q CB 2.399 31.175 28.738 0.065 0.000 1.306 115 Q HN 0.382 nan 8.270 nan 0.000 0.449 116 L N 1.091 122.310 121.223 -0.008 0.000 2.301 116 L HA 0.952 5.292 4.340 -0.000 0.000 0.264 116 L C -1.025 175.858 176.870 0.023 0.000 1.016 116 L CA -0.608 54.183 54.840 -0.082 0.000 0.821 116 L CB 2.199 44.034 42.059 -0.373 0.000 1.346 116 L HN 0.735 nan 8.230 nan 0.000 0.429 117 A N 0.635 123.503 122.820 0.080 0.000 2.513 117 A HA 0.572 4.892 4.320 -0.000 0.000 0.296 117 A C -2.248 175.480 177.584 0.239 0.000 1.052 117 A CA -0.394 51.726 52.037 0.139 0.000 0.714 117 A CB 0.861 19.939 19.000 0.129 0.000 1.279 117 A HN 0.462 nan 8.150 nan 0.000 0.397 118 Y N 2.117 122.468 120.300 0.085 0.000 2.356 118 Y HA 0.465 5.015 4.550 -0.000 0.000 0.334 118 Y C -0.034 175.932 175.900 0.111 0.000 0.958 118 Y CA -0.790 57.381 58.100 0.117 0.000 1.196 118 Y CB 0.704 39.263 38.460 0.164 0.000 1.137 118 Y HN 0.875 nan 8.280 nan 0.000 0.485 119 D N 3.954 124.342 120.400 -0.021 0.000 2.699 119 D HA -0.247 4.393 4.640 -0.000 0.000 0.239 119 D C 0.805 177.094 176.300 -0.019 0.000 1.136 119 D CA 1.616 55.555 54.000 -0.101 0.000 0.668 119 D CB -1.283 39.352 40.800 -0.276 0.000 1.060 119 D HN 0.687 nan 8.370 nan 0.000 0.429 120 S N -1.882 113.846 115.700 0.047 0.000 2.929 120 S HA -0.288 4.182 4.470 -0.000 0.000 0.271 120 S C 0.085 174.711 174.600 0.043 0.000 1.295 120 S CA 1.834 60.063 58.200 0.047 0.000 1.277 120 S CB -0.660 62.553 63.200 0.022 0.000 1.557 120 S HN 0.590 nan 8.310 nan 0.000 0.666 121 E N 1.362 121.591 120.200 0.049 0.000 2.191 121 E HA 0.402 4.751 4.350 -0.000 0.000 0.278 121 E C -0.510 176.133 176.600 0.072 0.000 0.972 121 E CA -0.793 55.632 56.400 0.040 0.000 0.804 121 E CB 0.745 30.451 29.700 0.010 0.000 1.110 121 E HN 0.383 nan 8.360 nan 0.000 0.394 122 D N 1.767 122.198 120.400 0.051 0.000 2.414 122 D HA 0.076 4.716 4.640 -0.000 0.000 0.242 122 D C -0.559 175.777 176.300 0.060 0.000 1.129 122 D CA 0.276 54.309 54.000 0.055 0.000 0.885 122 D CB 0.639 41.462 40.800 0.037 0.000 1.198 122 D HN 0.154 nan 8.370 nan 0.000 0.437 123 L N 4.091 125.349 121.223 0.057 0.000 2.272 123 L HA 0.332 4.672 4.340 -0.000 0.000 0.284 123 L C -2.012 174.876 176.870 0.031 0.000 1.045 123 L CA -1.907 52.969 54.840 0.060 0.000 0.842 123 L CB 0.812 42.892 42.059 0.035 0.000 1.224 123 L HN 0.181 nan 8.230 nan 0.000 0.430 124 P HA -0.043 nan 4.420 nan 0.000 0.263 124 P C 0.901 178.210 177.300 0.016 0.000 1.175 124 P CA 0.212 63.325 63.100 0.022 0.000 0.761 124 P CB 0.820 32.532 31.700 0.021 0.000 0.794 125 T N -0.439 114.124 114.554 0.015 0.000 2.755 125 T HA 0.035 4.385 4.350 -0.000 0.000 0.251 125 T C 1.591 176.301 174.700 0.017 0.000 1.044 125 T CA 1.334 63.443 62.100 0.016 0.000 1.154 125 T CB -1.277 67.604 68.868 0.023 0.000 0.866 125 T HN 0.485 nan 8.240 nan 0.000 0.416 126 L N 1.177 122.409 121.223 0.015 0.000 4.447 126 L HA -0.035 4.305 4.340 -0.000 0.000 0.400 126 L C 0.439 177.318 176.870 0.015 0.000 1.110 126 L CA 1.323 56.170 54.840 0.012 0.000 1.010 126 L CB -3.340 38.724 42.059 0.008 0.000 2.154 126 L HN 1.058 nan 8.230 nan 0.000 0.685 127 N N -1.860 116.853 118.700 0.022 0.000 2.604 127 N HA 0.298 5.038 4.740 -0.000 0.000 0.284 127 N C -0.245 175.283 175.510 0.029 0.000 1.716 127 N CA 0.374 53.440 53.050 0.027 0.000 0.859 127 N CB 0.454 38.965 38.487 0.039 0.000 1.403 127 N HN 0.945 nan 8.380 nan 0.000 0.501 128 E N 0.314 120.523 120.200 0.015 0.000 5.927 128 E HA -0.231 4.119 4.350 -0.000 0.000 0.230 128 E C 0.249 176.846 176.600 -0.004 0.000 1.566 128 E CA 0.304 56.706 56.400 0.003 0.000 1.286 128 E CB -0.342 29.359 29.700 0.001 0.000 0.975 128 E HN 0.516 nan 8.360 nan 0.000 0.314 129 N N 2.649 121.341 118.700 -0.014 0.000 2.069 129 N HA -0.096 4.644 4.740 -0.000 0.000 0.196 129 N C -1.794 173.648 175.510 -0.112 0.000 1.024 129 N CA 1.943 54.977 53.050 -0.025 0.000 0.869 129 N CB -0.036 38.450 38.487 -0.001 0.000 1.035 129 N HN 0.331 nan 8.380 nan 0.000 0.434 130 P HA 0.226 nan 4.420 nan 0.000 0.304 130 P C -1.087 176.105 177.300 -0.180 0.000 1.366 130 P CA -0.279 62.579 63.100 -0.403 0.000 0.859 130 P CB 2.019 33.429 31.700 -0.482 0.000 0.961 131 S N 2.666 118.321 115.700 -0.074 0.000 2.776 131 S HA 0.713 5.183 4.470 -0.000 0.000 0.306 131 S C -0.273 174.371 174.600 0.073 0.000 1.114 131 S CA -0.488 57.749 58.200 0.062 0.000 0.973 131 S CB 0.682 64.000 63.200 0.196 0.000 1.250 131 S HN 0.471 nan 8.310 nan 0.000 0.549 132 S N 0.582 116.323 115.700 0.069 0.000 2.454 132 S HA 0.707 5.177 4.470 -0.000 0.000 0.306 132 S C -0.140 174.478 174.600 0.030 0.000 1.100 132 S CA -0.846 57.384 58.200 0.051 0.000 1.087 132 S CB -0.162 63.057 63.200 0.032 0.000 1.019 132 S HN 0.931 nan 8.310 nan 0.000 0.480 133 c N 1.027 119.645 118.600 0.031 0.000 2.595 133 c HA 1.022 5.592 4.570 -0.000 0.000 0.338 133 c C 0.449 174.509 174.090 -0.051 0.000 1.219 133 c CA -0.441 55.868 56.329 -0.033 0.000 1.811 133 c CB 0.779 43.297 42.510 0.013 0.000 2.313 133 c HN 1.105 nan 8.230 nan 0.000 0.499 149 G N 3.604 112.426 108.800 0.036 0.000 2.570 149 G HA2 0.093 4.053 3.960 -0.000 0.000 0.209 149 G HA3 0.093 4.053 3.960 -0.000 0.000 0.209 149 G C 0.598 175.527 174.900 0.048 0.000 1.168 149 G CA 0.660 45.812 45.100 0.088 0.000 0.831 149 G HN 0.543 nan 8.290 nan 0.000 0.564 150 N N -0.943 117.765 118.700 0.014 0.000 3.040 150 N HA 0.299 5.039 4.740 -0.000 0.000 0.339 150 N C 1.077 176.578 175.510 -0.015 0.000 1.387 150 N CA 0.305 53.358 53.050 0.005 0.000 0.745 150 N CB 1.552 40.040 38.487 0.001 0.000 1.237 150 N HN 0.096 nan 8.380 nan 0.000 0.565 151 S N -1.209 114.477 115.700 -0.023 0.000 2.942 151 S HA 0.017 4.487 4.470 -0.000 0.000 0.220 151 S C 0.553 175.114 174.600 -0.065 0.000 0.945 151 S CA 0.714 58.895 58.200 -0.032 0.000 0.851 151 S CB -0.995 62.197 63.200 -0.014 0.000 0.820 151 S HN 0.697 nan 8.310 nan 0.000 0.624 152 T N 1.741 116.262 114.554 -0.055 0.000 4.320 152 T HA 0.317 4.667 4.350 -0.000 0.000 0.221 152 T C 1.055 175.666 174.700 -0.149 0.000 0.896 152 T CA -0.098 61.956 62.100 -0.078 0.000 0.928 152 T CB -0.197 68.654 68.868 -0.029 0.000 1.369 152 T HN 0.155 nan 8.240 nan 0.000 0.836 153 V N 0.721 120.502 119.914 -0.223 0.000 2.374 153 V HA 0.127 4.247 4.120 -0.000 0.000 0.241 153 V C -1.353 174.281 176.094 -0.767 0.000 1.034 153 V CA -0.040 62.048 62.300 -0.353 0.000 1.037 153 V CB -1.315 30.390 31.823 -0.197 0.000 0.682 153 V HN 0.528 nan 8.190 nan 0.000 0.463 154 P HA -0.050 nan 4.420 nan 0.000 0.257 154 P C -0.560 176.533 177.300 -0.345 0.000 1.227 154 P CA 0.801 63.633 63.100 -0.446 0.000 0.981 154 P CB -0.354 31.036 31.700 -0.516 0.000 1.044 155 H N 2.365 121.427 119.070 -0.013 0.000 2.524 155 H HA 0.434 4.990 4.556 -0.000 0.000 0.280 155 H C 0.886 176.225 175.328 0.018 0.000 1.018 155 H CA -0.222 55.830 56.048 0.005 0.000 1.165 155 H CB 0.173 29.933 29.762 -0.004 0.000 1.411 155 H HN 0.353 nan 8.280 nan 0.000 0.569 156 I N -0.890 119.734 120.570 0.091 0.000 3.093 156 I HA 0.406 4.576 4.170 -0.000 0.000 0.308 156 I C -0.849 175.343 176.117 0.124 0.000 1.303 156 I CA -0.530 60.820 61.300 0.084 0.000 0.975 156 I CB 2.109 40.148 38.000 0.066 0.000 1.286 156 I HN 0.161 nan 8.210 nan 0.000 0.459 157 S N 1.116 116.868 115.700 0.088 0.000 4.174 157 S HA 0.281 4.751 4.470 -0.000 0.000 0.210 157 S C 0.077 174.666 174.600 -0.017 0.000 1.163 157 S CA 0.154 58.403 58.200 0.082 0.000 1.560 157 S CB 0.376 63.532 63.200 -0.074 0.000 1.473 157 S HN 0.756 nan 8.310 nan 0.000 0.742 158 Q N 0.843 120.590 119.800 -0.089 0.000 2.348 158 Q HA -0.266 4.074 4.340 -0.000 0.000 0.221 158 Q C -1.131 174.811 176.000 -0.096 0.000 0.735 158 Q CA 1.604 57.353 55.803 -0.090 0.000 1.351 158 Q CB -0.942 27.764 28.738 -0.053 0.000 1.640 158 Q HN 0.532 nan 8.270 nan 0.000 0.667 159 D N -1.398 118.943 120.400 -0.098 0.000 2.879 159 D HA 0.289 4.929 4.640 -0.000 0.000 0.236 159 D C 0.061 176.290 176.300 -0.119 0.000 1.171 159 D CA -0.564 53.374 54.000 -0.104 0.000 0.868 159 D CB 1.396 42.142 40.800 -0.089 0.000 1.598 159 D HN 0.047 nan 8.370 nan 0.000 0.497 160 L N 4.271 125.398 121.223 -0.161 0.000 2.127 160 L HA 0.230 4.570 4.340 -0.000 0.000 0.203 160 L C 2.145 178.919 176.870 -0.161 0.000 1.080 160 L CA 1.477 56.235 54.840 -0.136 0.000 0.768 160 L CB -0.589 41.397 42.059 -0.122 0.000 0.924 160 L HN 0.626 nan 8.230 nan 0.000 0.444 161 K N -0.174 119.909 120.400 -0.528 0.000 2.032 161 K HA -0.265 4.055 4.320 -0.000 0.000 0.218 161 K C 1.961 178.303 176.600 -0.431 0.000 1.054 161 K CA 2.434 58.094 56.287 -1.045 0.000 0.941 161 K CB -0.428 31.235 32.500 -1.396 0.000 0.720 161 K HN 0.576 nan 8.250 nan 0.000 0.449 162 S N -0.647 114.897 115.700 -0.260 0.000 2.488 162 S HA -0.162 4.308 4.470 -0.000 0.000 0.246 162 S C 1.135 175.630 174.600 -0.176 0.000 0.992 162 S CA 1.477 59.577 58.200 -0.166 0.000 0.963 162 S CB -0.446 62.691 63.200 -0.106 0.000 0.754 162 S HN 0.490 nan 8.310 nan 0.000 0.519 163 H N -1.468 117.540 119.070 -0.104 0.000 3.058 163 H HA 0.350 4.906 4.556 -0.000 0.000 0.258 163 H C 2.069 177.430 175.328 0.055 0.000 1.015 163 H CA -0.231 55.804 56.048 -0.022 0.000 1.210 163 H CB -0.557 29.196 29.762 -0.014 0.000 1.481 163 H HN 0.411 nan 8.280 nan 0.000 0.492 164 c N 1.055 119.767 118.600 0.187 0.000 2.318 164 c HA -0.305 4.265 4.570 -0.000 0.000 0.272 164 c C 2.991 177.213 174.090 0.220 0.000 1.156 164 c CA 2.388 58.879 56.329 0.271 0.000 1.783 164 c CB -1.057 41.678 42.510 0.375 0.000 2.023 164 c HN 0.770 nan 8.230 nan 0.000 0.437 165 S N 0.777 116.564 115.700 0.145 0.000 2.380 165 S HA -0.260 4.210 4.470 -0.000 0.000 0.229 165 S C 1.168 175.835 174.600 0.111 0.000 1.043 165 S CA 2.408 60.673 58.200 0.107 0.000 1.038 165 S CB -0.858 62.362 63.200 0.034 0.000 0.872 165 S HN 0.759 nan 8.310 nan 0.000 0.456 166 D N 1.822 122.282 120.400 0.099 0.000 2.085 166 D HA 0.110 4.750 4.640 -0.000 0.000 0.199 166 D C 1.958 178.378 176.300 0.200 0.000 0.981 166 D CA 0.933 54.998 54.000 0.109 0.000 0.834 166 D CB -0.532 40.306 40.800 0.065 0.000 0.992 166 D HN 0.256 nan 8.370 nan 0.000 0.457 167 L N 0.300 121.685 121.223 0.270 0.000 2.103 167 L HA -0.219 4.121 4.340 -0.000 0.000 0.215 167 L C 2.223 179.374 176.870 0.468 0.000 1.080 167 L CA 0.595 55.665 54.840 0.383 0.000 0.764 167 L CB -0.353 41.952 42.059 0.409 0.000 0.890 167 L HN 0.140 nan 8.230 nan 0.000 0.435 168 L N -0.523 120.904 121.223 0.341 0.000 1.994 168 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 168 L C 2.560 179.600 176.870 0.283 0.000 1.071 168 L CA 1.826 56.849 54.840 0.306 0.000 0.745 168 L CB -0.663 41.520 42.059 0.206 0.000 0.892 168 L HN 0.212 nan 8.230 nan 0.000 0.431 169 Q N 0.112 120.033 119.800 0.201 0.000 2.077 169 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 169 Q C 2.351 178.438 176.000 0.146 0.000 0.989 169 Q CA 3.037 58.924 55.803 0.140 0.000 0.853 169 Q CB -0.433 28.362 28.738 0.096 0.000 0.907 169 Q HN 0.554 nan 8.270 nan 0.000 0.418 170 K N -0.589 119.913 120.400 0.169 0.000 2.032 170 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 170 K C 2.078 178.761 176.600 0.138 0.000 1.048 170 K CA 1.891 58.236 56.287 0.097 0.000 0.927 170 K CB -1.544 31.026 32.500 0.117 0.000 0.712 170 K HN 0.478 nan 8.250 nan 0.000 0.441 171 Y N 0.744 121.204 120.300 0.267 0.000 2.165 171 Y HA -0.064 4.486 4.550 -0.000 0.000 0.286 171 Y C 2.337 178.335 175.900 0.164 0.000 1.155 171 Y CA 1.674 59.918 58.100 0.240 0.000 1.164 171 Y CB -0.280 38.293 38.460 0.188 0.000 0.978 171 Y HN 0.089 nan 8.280 nan 0.000 0.513 172 L N -0.362 121.018 121.223 0.261 0.000 2.093 172 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 172 L C 2.098 179.027 176.870 0.098 0.000 1.085 172 L CA 1.467 56.382 54.840 0.125 0.000 0.755 172 L CB -0.454 41.611 42.059 0.011 0.000 0.904 172 L HN 0.309 nan 8.230 nan 0.000 0.435 173 E N -0.152 120.098 120.200 0.083 0.000 2.208 173 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 173 E C 1.461 178.089 176.600 0.047 0.000 0.988 173 E CA 0.564 56.990 56.400 0.044 0.000 0.828 173 E CB 0.165 29.872 29.700 0.012 0.000 0.763 173 E HN 0.287 nan 8.360 nan 0.000 0.478 174 K N -0.219 120.225 120.400 0.074 0.000 2.374 174 K HA 0.110 4.430 4.320 -0.000 0.000 0.196 174 K C 1.182 177.892 176.600 0.182 0.000 1.023 174 K CA 0.308 56.639 56.287 0.074 0.000 1.103 174 K CB 1.209 33.717 32.500 0.012 0.000 0.848 174 K HN 0.132 nan 8.250 nan 0.000 0.528 175 G N 0.645 109.586 108.800 0.236 0.000 3.815 175 G HA2 0.017 3.977 3.960 -0.000 0.000 0.265 175 G HA3 0.017 3.977 3.960 -0.000 0.000 0.265 175 G C 0.801 175.806 174.900 0.174 0.000 1.026 175 G CA -0.330 44.977 45.100 0.345 0.000 0.868 175 G HN 0.061 nan 8.290 nan 0.000 0.476 176 K N 0.799 121.265 120.400 0.110 0.000 2.108 176 K HA -0.310 4.010 4.320 -0.000 0.000 0.219 176 K C 1.983 178.596 176.600 0.022 0.000 1.054 176 K CA 2.222 58.541 56.287 0.054 0.000 0.945 176 K CB -0.064 32.461 32.500 0.042 0.000 0.728 176 K HN 0.280 nan 8.250 nan 0.000 0.462 177 E N -0.103 120.105 120.200 0.013 0.000 2.110 177 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 177 E C 2.043 178.570 176.600 -0.122 0.000 0.988 177 E CA 1.167 57.545 56.400 -0.036 0.000 0.804 177 E CB 0.069 29.753 29.700 -0.026 0.000 0.745 177 E HN 0.232 nan 8.360 nan 0.000 0.458 178 R N -0.531 119.856 120.500 -0.189 0.000 2.175 178 R HA 0.203 4.543 4.340 -0.000 0.000 0.202 178 R C 2.255 178.336 176.300 -0.365 0.000 1.018 178 R CA 0.268 56.111 56.100 -0.429 0.000 1.029 178 R CB 0.061 29.831 30.300 -0.884 0.000 0.959 178 R HN 0.186 nan 8.270 nan 0.000 0.480 179 L N 0.717 121.863 121.223 -0.129 0.000 2.095 179 L HA 0.009 4.349 4.340 -0.000 0.000 0.204 179 L C 1.330 178.262 176.870 0.103 0.000 1.080 179 L CA 0.893 55.753 54.840 0.034 0.000 0.759 179 L CB -0.010 42.131 42.059 0.137 0.000 0.914 179 L HN 0.085 nan 8.230 nan 0.000 0.439 180 L N 0.702 121.959 121.223 0.057 0.000 3.035 180 L HA 0.201 4.541 4.340 -0.000 0.000 0.232 180 L C 0.617 177.544 176.870 0.095 0.000 1.341 180 L CA -0.100 54.807 54.840 0.112 0.000 1.177 180 L CB -0.400 41.699 42.059 0.066 0.000 1.555 180 L HN 0.205 nan 8.230 nan 0.000 0.473 181 R N -0.129 120.415 120.500 0.074 0.000 2.700 181 R HA 0.578 4.918 4.340 -0.000 0.000 0.253 181 R C -0.409 176.028 176.300 0.229 0.000 1.091 181 R CA -0.332 55.789 56.100 0.034 0.000 1.104 181 R CB 1.708 31.886 30.300 -0.203 0.000 1.202 181 R HN 0.002 nan 8.270 nan 0.000 0.532 182 S N 1.079 116.913 115.700 0.223 0.000 2.666 182 S HA 0.128 4.598 4.470 -0.000 0.000 0.165 182 S C -2.074 172.683 174.600 0.263 0.000 0.865 182 S CA -0.746 57.654 58.200 0.333 0.000 1.038 182 S CB 0.132 63.481 63.200 0.248 0.000 1.507 182 S HN 0.621 nan 8.310 nan 0.000 0.422 183 D N 5.292 125.862 120.400 0.284 0.000 2.313 183 D HA 0.337 4.977 4.640 -0.000 0.000 0.239 183 D C -2.159 174.235 176.300 0.157 0.000 1.142 183 D CA -1.203 52.901 54.000 0.174 0.000 0.847 183 D CB 1.394 42.262 40.800 0.114 0.000 1.082 183 D HN 0.323 nan 8.370 nan 0.000 0.480 184 P HA 0.181 nan 4.420 nan 0.000 0.272 184 P C -2.691 174.614 177.300 0.008 0.000 1.230 184 P CA -1.239 61.874 63.100 0.022 0.000 0.788 184 P CB 0.072 31.815 31.700 0.071 0.000 0.949 185 P HA 0.195 nan 4.420 nan 0.000 0.274 185 P C -0.586 176.774 177.300 0.100 0.000 1.237 185 P CA 0.058 63.231 63.100 0.122 0.000 0.793 185 P CB 0.257 31.992 31.700 0.059 0.000 0.977 186 K N 1.047 121.534 120.400 0.145 0.000 2.358 186 K HA 0.746 5.066 4.320 -0.000 0.000 0.260 186 K C -0.344 176.367 176.600 0.185 0.000 0.956 186 K CA -0.619 55.737 56.287 0.114 0.000 0.834 186 K CB 2.048 34.598 32.500 0.083 0.000 1.102 186 K HN 0.490 nan 8.250 nan 0.000 0.431 187 A N 2.673 125.585 122.820 0.153 0.000 2.309 187 A HA 0.880 5.200 4.320 -0.000 0.000 0.317 187 A C -0.742 177.004 177.584 0.270 0.000 1.134 187 A CA -0.428 51.721 52.037 0.188 0.000 0.866 187 A CB 0.959 19.992 19.000 0.055 0.000 1.329 187 A HN 1.013 nan 8.150 nan 0.000 0.477 188 H N -2.418 116.685 119.070 0.056 0.000 2.906 188 H HA 0.317 4.873 4.556 -0.000 0.000 0.265 188 H C -2.460 172.904 175.328 0.060 0.000 1.278 188 H CA -0.573 55.477 56.048 0.002 0.000 1.549 188 H CB -0.500 29.235 29.762 -0.045 0.000 1.908 188 H HN 0.606 nan 8.280 nan 0.000 0.494 189 V N 2.592 122.446 119.914 -0.099 0.000 2.547 189 V HA 0.554 4.674 4.120 -0.000 0.000 0.299 189 V C 0.590 176.586 176.094 -0.164 0.000 1.040 189 V CA 0.010 62.250 62.300 -0.100 0.000 0.913 189 V CB 1.569 33.358 31.823 -0.056 0.000 0.992 189 V HN 0.966 nan 8.190 nan 0.000 0.449 190 T N 2.068 116.620 114.554 -0.004 0.000 2.807 190 T HA 0.613 4.963 4.350 -0.000 0.000 0.279 190 T C -0.537 174.290 174.700 0.213 0.000 0.993 190 T CA -0.821 61.327 62.100 0.080 0.000 0.970 190 T CB 1.533 70.548 68.868 0.245 0.000 0.950 190 T HN 0.605 nan 8.240 nan 0.000 0.441 191 R N 1.717 122.388 120.500 0.285 0.000 2.265 191 R HA 0.424 4.764 4.340 -0.000 0.000 0.319 191 R C -1.161 175.397 176.300 0.430 0.000 1.006 191 R CA -0.642 55.717 56.100 0.432 0.000 0.880 191 R CB 0.453 31.163 30.300 0.683 0.000 1.077 191 R HN 0.738 nan 8.270 nan 0.000 0.454 192 H N 4.552 123.666 119.070 0.073 0.000 2.887 192 H HA 0.251 4.807 4.556 -0.000 0.000 0.300 192 H C -2.218 173.121 175.328 0.019 0.000 1.038 192 H CA -2.240 53.830 56.048 0.036 0.000 1.352 192 H CB 1.338 31.105 29.762 0.008 0.000 1.473 192 H HN 0.434 nan 8.280 nan 0.000 0.503 193 P HA -0.024 nan 4.420 nan 0.000 0.261 193 P C -0.044 177.281 177.300 0.042 0.000 1.183 193 P CA -0.054 63.071 63.100 0.042 0.000 0.761 193 P CB 1.016 32.725 31.700 0.015 0.000 0.785 194 R N 5.499 126.014 120.500 0.024 0.000 2.391 194 R HA 0.273 4.613 4.340 -0.000 0.000 0.310 194 R C -2.053 174.251 176.300 0.007 0.000 1.174 194 R CA -2.078 54.033 56.100 0.018 0.000 1.118 194 R CB 0.164 30.466 30.300 0.003 0.000 1.134 194 R HN 0.257 nan 8.270 nan 0.000 0.524 195 P HA 0.011 nan 4.420 nan 0.000 0.235 195 P C -0.858 176.443 177.300 0.003 0.000 1.670 195 P CA 0.564 63.666 63.100 0.004 0.000 1.017 195 P CB 0.207 31.911 31.700 0.005 0.000 1.945 196 E N -0.488 119.711 120.200 -0.000 0.000 2.753 196 E HA 0.282 4.632 4.350 -0.000 0.000 0.218 196 E C 1.321 177.918 176.600 -0.006 0.000 0.956 196 E CA 0.222 56.621 56.400 -0.001 0.000 1.244 196 E CB 0.207 29.908 29.700 0.001 0.000 1.114 196 E HN 0.199 nan 8.360 nan 0.000 0.530 197 G N 0.525 109.319 108.800 -0.009 0.000 2.176 197 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.232 197 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.232 197 G C -0.068 174.820 174.900 -0.020 0.000 0.986 197 G CA 0.126 45.219 45.100 -0.012 0.000 0.643 197 G HN 0.194 nan 8.290 nan 0.000 0.522 198 D N -1.472 118.914 120.400 -0.023 0.000 2.636 198 D HA 0.743 5.383 4.640 -0.000 0.000 0.275 198 D C -0.425 175.851 176.300 -0.040 0.000 1.130 198 D CA -0.280 53.697 54.000 -0.039 0.000 1.031 198 D CB 2.164 42.938 40.800 -0.044 0.000 1.451 198 D HN 0.268 nan 8.370 nan 0.000 0.505 199 V N 0.168 120.042 119.914 -0.066 0.000 2.823 199 V HA 0.625 4.745 4.120 -0.000 0.000 0.312 199 V C -0.289 175.751 176.094 -0.089 0.000 1.072 199 V CA -0.723 61.545 62.300 -0.053 0.000 0.937 199 V CB 2.073 33.864 31.823 -0.053 0.000 1.013 199 V HN 0.769 nan 8.190 nan 0.000 0.430 200 T N 2.393 116.921 114.554 -0.044 0.000 2.797 200 T HA 0.770 5.120 4.350 -0.000 0.000 0.279 200 T C -0.848 173.805 174.700 -0.078 0.000 0.991 200 T CA -0.581 61.462 62.100 -0.095 0.000 0.979 200 T CB 1.132 69.954 68.868 -0.076 0.000 0.943 200 T HN 0.380 nan 8.240 nan 0.000 0.444 201 L N 3.042 124.147 121.223 -0.198 0.000 2.305 201 L HA 0.570 4.910 4.340 -0.000 0.000 0.284 201 L C 0.303 177.157 176.870 -0.028 0.000 1.013 201 L CA -0.892 53.872 54.840 -0.127 0.000 0.819 201 L CB 1.756 43.624 42.059 -0.320 0.000 1.227 201 L HN 0.651 nan 8.230 nan 0.000 0.417 202 R N 2.924 123.479 120.500 0.091 0.000 2.310 202 R HA 0.358 4.698 4.340 -0.000 0.000 0.324 202 R C -1.063 175.363 176.300 0.210 0.000 0.955 202 R CA -0.409 55.739 56.100 0.081 0.000 0.830 202 R CB 1.382 31.503 30.300 -0.299 0.000 1.154 202 R HN 0.653 nan 8.270 nan 0.000 0.458 203 c N 7.007 125.781 118.600 0.291 0.000 2.281 203 c HA 0.460 5.030 4.570 -0.000 0.000 0.336 203 c C -0.854 173.198 174.090 -0.063 0.000 1.217 203 c CA -0.630 55.723 56.329 0.040 0.000 1.730 203 c CB -0.860 41.475 42.510 -0.293 0.000 2.338 203 c HN 0.847 nan 8.230 nan 0.000 0.521 204 W N 4.204 125.414 121.300 -0.151 0.000 2.496 204 W HA 0.608 5.268 4.660 -0.000 0.000 0.327 204 W C -0.023 176.519 176.519 0.038 0.000 1.086 204 W CA -0.413 56.901 57.345 -0.052 0.000 1.222 204 W CB 1.340 30.634 29.460 -0.277 0.000 1.304 204 W HN 0.849 nan 8.180 nan 0.000 0.547 205 A N 4.571 127.633 122.820 0.402 0.000 2.375 205 A HA 0.816 5.136 4.320 -0.000 0.000 0.291 205 A C -1.427 176.496 177.584 0.566 0.000 1.160 205 A CA -0.582 51.687 52.037 0.386 0.000 0.747 205 A CB 0.490 19.624 19.000 0.224 0.000 1.170 205 A HN 0.652 nan 8.150 nan 0.000 0.458 206 L N 1.253 122.732 121.223 0.427 0.000 2.341 206 L HA 0.733 5.073 4.340 -0.000 0.000 0.267 206 L C 1.249 178.167 176.870 0.081 0.000 1.009 206 L CA -0.429 54.556 54.840 0.242 0.000 0.819 206 L CB 1.952 44.141 42.059 0.217 0.000 1.323 206 L HN 1.213 nan 8.230 nan 0.000 0.425 207 G N 1.585 110.302 108.800 -0.137 0.000 2.258 207 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.274 207 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.274 207 G C -0.161 174.681 174.900 -0.096 0.000 1.021 207 G CA 0.629 45.638 45.100 -0.152 0.000 0.798 207 G HN 0.539 nan 8.290 nan 0.000 0.507 208 F N -1.865 118.118 119.950 0.055 0.000 2.371 208 F HA 0.768 5.295 4.527 -0.000 0.000 0.329 208 F C 1.079 177.004 175.800 0.208 0.000 1.107 208 F CA -2.162 55.823 58.000 -0.024 0.000 1.137 208 F CB 0.433 39.266 39.000 -0.279 0.000 1.214 208 F HN -0.005 nan 8.300 nan 0.000 0.536 209 Y N 2.064 122.574 120.300 0.351 0.000 2.618 209 Y HA 0.369 4.919 4.550 -0.000 0.000 0.236 209 Y C -2.033 174.229 175.900 0.604 0.000 0.993 209 Y CA -0.745 57.593 58.100 0.397 0.000 1.043 209 Y CB -1.331 37.280 38.460 0.252 0.000 1.041 209 Y HN 0.370 nan 8.280 nan 0.000 0.468 210 P HA -0.040 nan 4.420 nan 0.000 0.259 210 P C -0.236 177.066 177.300 0.003 0.000 1.163 210 P CA 1.287 64.085 63.100 -0.504 0.000 0.760 210 P CB 0.355 31.864 31.700 -0.318 0.000 0.762 211 A N 4.092 126.765 122.820 -0.246 0.000 2.076 211 A HA -0.141 4.178 4.320 -0.000 0.000 0.220 211 A C 0.679 178.193 177.584 -0.116 0.000 1.160 211 A CA 1.063 52.913 52.037 -0.312 0.000 0.653 211 A CB -0.815 17.533 19.000 -1.087 0.000 0.801 211 A HN 0.493 nan 8.150 nan 0.000 0.455 212 D N -0.031 120.271 120.400 -0.162 0.000 2.412 212 D HA 0.363 5.003 4.640 -0.000 0.000 0.257 212 D C -0.325 175.881 176.300 -0.156 0.000 1.217 212 D CA 0.756 54.655 54.000 -0.168 0.000 0.897 212 D CB 0.885 41.573 40.800 -0.187 0.000 1.132 212 D HN 0.456 nan 8.370 nan 0.000 0.493 213 I N 0.639 121.107 120.570 -0.170 0.000 2.908 213 I HA 0.257 4.427 4.170 -0.000 0.000 0.300 213 I C -1.376 174.651 176.117 -0.151 0.000 1.385 213 I CA -0.404 60.785 61.300 -0.186 0.000 1.004 213 I CB 2.417 40.120 38.000 -0.495 0.000 1.309 213 I HN 0.332 nan 8.210 nan 0.000 0.449 214 T N 5.085 119.593 114.554 -0.077 0.000 2.916 214 T HA 0.703 5.053 4.350 -0.000 0.000 0.298 214 T C -1.174 173.551 174.700 0.040 0.000 1.031 214 T CA -0.686 61.387 62.100 -0.045 0.000 0.993 214 T CB 1.509 70.328 68.868 -0.082 0.000 1.045 214 T HN 0.475 nan 8.240 nan 0.000 0.454 215 L N 2.969 124.185 121.223 -0.012 0.000 2.362 215 L HA 0.862 5.202 4.340 -0.000 0.000 0.271 215 L C 0.215 177.075 176.870 -0.017 0.000 1.002 215 L CA -0.948 53.875 54.840 -0.030 0.000 0.818 215 L CB 2.475 44.471 42.059 -0.104 0.000 1.298 215 L HN 1.079 nan 8.230 nan 0.000 0.420 216 T N -2.781 111.756 114.554 -0.029 0.000 2.883 216 T HA 0.547 4.897 4.350 -0.000 0.000 0.301 216 T C -1.599 173.073 174.700 -0.046 0.000 1.158 216 T CA -0.715 61.398 62.100 0.021 0.000 1.007 216 T CB 1.424 70.346 68.868 0.091 0.000 1.186 216 T HN 0.449 nan 8.240 nan 0.000 0.499 217 W N 1.107 122.483 121.300 0.125 0.000 2.471 217 W HA 0.565 5.225 4.660 -0.000 0.000 0.318 217 W C 0.100 176.687 176.519 0.113 0.000 1.034 217 W CA -0.574 56.867 57.345 0.160 0.000 1.224 217 W CB 1.939 31.501 29.460 0.171 0.000 1.335 217 W HN 0.654 nan 8.180 nan 0.000 0.452 218 Q N 2.972 123.010 119.800 0.397 0.000 2.307 218 Q HA 0.462 4.802 4.340 -0.000 0.000 0.262 218 Q C -1.274 174.790 176.000 0.107 0.000 0.961 218 Q CA -1.120 54.792 55.803 0.182 0.000 0.882 218 Q CB 1.906 30.696 28.738 0.087 0.000 1.264 218 Q HN 0.381 nan 8.270 nan 0.000 0.446 219 L N 4.072 125.251 121.223 -0.073 0.000 2.298 219 L HA 0.344 4.684 4.340 -0.000 0.000 0.284 219 L C -0.049 176.719 176.870 -0.171 0.000 1.013 219 L CA 0.448 55.094 54.840 -0.323 0.000 0.824 219 L CB 0.753 42.468 42.059 -0.573 0.000 1.221 219 L HN 0.902 nan 8.230 nan 0.000 0.418 220 N N 4.088 122.717 118.700 -0.119 0.000 2.714 220 N HA -0.216 4.524 4.740 -0.000 0.000 0.250 220 N C 0.755 176.251 175.510 -0.023 0.000 1.117 220 N CA 0.764 53.783 53.050 -0.052 0.000 0.719 220 N CB -0.584 37.865 38.487 -0.064 0.000 1.081 220 N HN 1.316 nan 8.380 nan 0.000 0.557 221 G N 0.161 108.957 108.800 -0.006 0.000 2.165 221 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.226 221 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.226 221 G C -0.463 174.421 174.900 -0.026 0.000 1.035 221 G CA 0.507 45.605 45.100 -0.002 0.000 0.744 221 G HN 0.621 nan 8.290 nan 0.000 0.501 222 E N 0.217 120.398 120.200 -0.031 0.000 2.275 222 E HA 0.377 4.727 4.350 -0.000 0.000 0.270 222 E C 0.079 176.671 176.600 -0.013 0.000 0.882 222 E CA -0.868 55.514 56.400 -0.029 0.000 0.758 222 E CB 0.978 30.661 29.700 -0.028 0.000 1.195 222 E HN 0.240 nan 8.360 nan 0.000 0.419 223 E N 2.956 123.147 120.200 -0.016 0.000 2.534 223 E HA -0.018 4.332 4.350 -0.000 0.000 0.264 223 E C -0.324 176.304 176.600 0.046 0.000 0.981 223 E CA 0.691 57.099 56.400 0.014 0.000 0.948 223 E CB 0.614 30.310 29.700 -0.006 0.000 0.934 223 E HN 0.420 nan 8.360 nan 0.000 0.459 224 L N 2.590 123.874 121.223 0.103 0.000 2.313 224 L HA 0.350 4.690 4.340 -0.000 0.000 0.283 224 L C 0.424 177.357 176.870 0.106 0.000 1.013 224 L CA -0.465 54.443 54.840 0.113 0.000 0.816 224 L CB 1.655 43.824 42.059 0.183 0.000 1.236 224 L HN 0.628 nan 8.230 nan 0.000 0.419 225 T N -1.782 112.812 114.554 0.067 0.000 2.838 225 T HA 0.294 4.644 4.350 -0.000 0.000 0.292 225 T C 0.193 174.917 174.700 0.040 0.000 1.113 225 T CA -0.588 61.543 62.100 0.051 0.000 1.008 225 T CB 1.944 70.829 68.868 0.028 0.000 1.259 225 T HN 0.652 nan 8.240 nan 0.000 0.520 226 Q N -0.732 119.085 119.800 0.029 0.000 2.264 226 Q HA -0.263 4.077 4.340 -0.000 0.000 0.207 226 Q C -0.254 175.760 176.000 0.023 0.000 0.702 226 Q CA 2.100 57.916 55.803 0.020 0.000 1.411 226 Q CB -1.030 27.716 28.738 0.015 0.000 1.717 226 Q HN 0.831 nan 8.270 nan 0.000 0.683 227 D N -0.590 119.830 120.400 0.033 0.000 2.556 227 D HA 0.220 4.860 4.640 -0.000 0.000 0.237 227 D C 0.076 176.391 176.300 0.025 0.000 1.296 227 D CA -0.024 53.992 54.000 0.027 0.000 0.807 227 D CB 0.371 41.191 40.800 0.032 0.000 1.084 227 D HN 0.323 nan 8.370 nan 0.000 0.510 228 M N 0.778 120.407 119.600 0.047 0.000 2.705 228 M HA 0.342 4.822 4.480 -0.000 0.000 0.311 228 M C -1.223 175.116 176.300 0.065 0.000 1.214 228 M CA -0.413 54.931 55.300 0.072 0.000 0.920 228 M CB 2.978 35.668 32.600 0.150 0.000 1.687 228 M HN -0.323 nan 8.290 nan 0.000 0.481 229 E N 2.566 122.822 120.200 0.093 0.000 2.234 229 E HA 0.517 4.867 4.350 -0.000 0.000 0.266 229 E C -2.098 174.482 176.600 -0.035 0.000 0.877 229 E CA -0.550 55.877 56.400 0.046 0.000 0.758 229 E CB 1.866 31.624 29.700 0.097 0.000 1.170 229 E HN 0.692 nan 8.360 nan 0.000 0.415 230 L N 4.246 125.385 121.223 -0.139 0.000 2.365 230 L HA 0.517 4.857 4.340 -0.000 0.000 0.273 230 L C -0.607 176.035 176.870 -0.380 0.000 1.000 230 L CA -1.173 53.510 54.840 -0.261 0.000 0.819 230 L CB 2.008 43.978 42.059 -0.149 0.000 1.284 230 L HN 0.408 nan 8.230 nan 0.000 0.418 231 V N -0.719 118.840 119.914 -0.592 0.000 2.483 231 V HA 0.458 4.578 4.120 -0.000 0.000 0.295 231 V C -0.056 175.840 176.094 -0.329 0.000 1.035 231 V CA -1.091 60.891 62.300 -0.529 0.000 0.896 231 V CB 1.386 32.696 31.823 -0.855 0.000 0.986 231 V HN 0.569 nan 8.190 nan 0.000 0.447 232 E N 2.555 122.632 120.200 -0.205 0.000 2.502 232 E HA 0.058 4.408 4.350 -0.000 0.000 0.261 232 E C 0.830 177.369 176.600 -0.102 0.000 0.974 232 E CA 0.492 56.814 56.400 -0.129 0.000 0.936 232 E CB 0.564 30.212 29.700 -0.086 0.000 0.926 232 E HN 1.052 nan 8.360 nan 0.000 0.459 233 T N 1.699 116.219 114.554 -0.058 0.000 2.902 233 T HA 0.270 4.620 4.350 -0.000 0.000 0.301 233 T C 0.160 174.909 174.700 0.082 0.000 1.012 233 T CA -0.573 61.553 62.100 0.044 0.000 1.151 233 T CB 0.280 69.211 68.868 0.105 0.000 0.946 233 T HN 0.390 nan 8.240 nan 0.000 0.542 234 R N 3.657 124.246 120.500 0.150 0.000 2.732 234 R HA 0.708 5.048 4.340 -0.000 0.000 0.278 234 R C -2.761 173.717 176.300 0.297 0.000 0.976 234 R CA -2.451 53.758 56.100 0.182 0.000 0.963 234 R CB 0.538 30.909 30.300 0.117 0.000 1.150 234 R HN 0.420 nan 8.270 nan 0.000 0.478 235 P HA 0.088 nan 4.420 nan 0.000 0.284 235 P C -0.426 176.857 177.300 -0.029 0.000 1.253 235 P CA -0.361 62.798 63.100 0.098 0.000 0.800 235 P CB 1.744 33.508 31.700 0.106 0.000 0.961 236 A N 2.785 125.507 122.820 -0.163 0.000 2.072 236 A HA 0.304 4.624 4.320 -0.000 0.000 0.216 236 A C 1.681 179.215 177.584 -0.085 0.000 1.156 236 A CA 1.359 53.336 52.037 -0.099 0.000 0.701 236 A CB -1.241 17.676 19.000 -0.140 0.000 0.816 236 A HN 0.704 nan 8.150 nan 0.000 0.458 237 G N 0.078 108.807 108.800 -0.119 0.000 2.213 237 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.236 237 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.236 237 G C 0.619 175.465 174.900 -0.089 0.000 0.991 237 G CA 0.867 45.924 45.100 -0.072 0.000 0.629 237 G HN 0.804 nan 8.290 nan 0.000 0.517 238 D N 0.483 120.805 120.400 -0.130 0.000 2.369 238 D HA 0.399 5.039 4.640 -0.000 0.000 0.211 238 D C 1.664 177.855 176.300 -0.181 0.000 1.077 238 D CA 0.848 54.771 54.000 -0.127 0.000 0.842 238 D CB -0.239 40.492 40.800 -0.114 0.000 0.947 238 D HN 1.630 nan 8.370 nan 0.000 0.509 239 G N 0.079 108.731 108.800 -0.246 0.000 2.184 239 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.206 239 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.206 239 G C 0.402 175.084 174.900 -0.364 0.000 0.995 239 G CA 0.291 45.217 45.100 -0.291 0.000 0.651 239 G HN 0.779 nan 8.290 nan 0.000 0.511 240 T N -1.644 112.642 114.554 -0.447 0.000 2.858 240 T HA 0.849 5.199 4.350 -0.000 0.000 0.285 240 T C -0.500 173.701 174.700 -0.833 0.000 1.052 240 T CA -0.972 60.857 62.100 -0.451 0.000 1.009 240 T CB 2.415 71.130 68.868 -0.255 0.000 1.241 240 T HN 0.485 nan 8.240 nan 0.000 0.542 241 F N -0.145 119.531 119.950 -0.456 0.000 2.611 241 F HA 0.658 5.185 4.527 -0.000 0.000 0.324 241 F C 0.202 175.405 175.800 -0.997 0.000 1.061 241 F CA -1.006 56.668 58.000 -0.543 0.000 0.954 241 F CB 2.347 41.176 39.000 -0.284 0.000 1.301 241 F HN 0.584 nan 8.300 nan 0.000 0.482 242 Q N 0.996 120.699 119.800 -0.161 0.000 2.433 242 Q HA 0.713 5.052 4.340 -0.000 0.000 0.279 242 Q C -1.382 174.830 176.000 0.353 0.000 1.105 242 Q CA -1.352 54.494 55.803 0.073 0.000 0.815 242 Q CB 3.753 32.613 28.738 0.203 0.000 1.403 242 Q HN 0.571 nan 8.270 nan 0.000 0.435 243 K N 1.093 121.757 120.400 0.439 0.000 2.625 243 K HA 0.472 4.792 4.320 -0.000 0.000 0.284 243 K C -2.120 174.542 176.600 0.103 0.000 0.984 243 K CA -0.614 55.782 56.287 0.181 0.000 0.865 243 K CB 1.923 34.533 32.500 0.184 0.000 1.468 243 K HN 0.805 nan 8.250 nan 0.000 0.407 244 W N 0.893 122.055 121.300 -0.230 0.000 3.296 244 W HA 0.771 5.431 4.660 -0.000 0.000 0.314 244 W C -2.088 174.265 176.519 -0.278 0.000 1.238 244 W CA -0.940 56.141 57.345 -0.439 0.000 1.193 244 W CB 1.135 29.886 29.460 -1.182 0.000 1.383 244 W HN 0.700 nan 8.180 nan 0.000 0.545 245 A N 1.706 124.673 122.820 0.244 0.000 2.386 245 A HA 0.951 5.271 4.320 -0.000 0.000 0.311 245 A C -1.209 176.806 177.584 0.718 0.000 1.068 245 A CA -0.383 51.857 52.037 0.338 0.000 0.743 245 A CB 1.476 20.577 19.000 0.169 0.000 1.258 245 A HN 1.416 nan 8.150 nan 0.000 0.429 246 A N 0.715 123.916 122.820 0.636 0.000 2.479 246 A HA 0.921 5.240 4.320 -0.000 0.000 0.296 246 A C -0.589 176.977 177.584 -0.031 0.000 1.121 246 A CA -0.103 52.157 52.037 0.372 0.000 0.743 246 A CB 1.534 20.660 19.000 0.211 0.000 1.323 246 A HN 2.310 nan 8.150 nan 0.000 0.415 247 V N -1.370 118.292 119.914 -0.420 0.000 3.120 247 V HA 0.805 4.925 4.120 -0.000 0.000 0.303 247 V C -0.277 175.589 176.094 -0.379 0.000 1.238 247 V CA -0.651 61.384 62.300 -0.442 0.000 1.008 247 V CB 0.912 32.320 31.823 -0.691 0.000 1.064 247 V HN 1.703 nan 8.190 nan 0.000 0.434 248 V N 1.125 120.895 119.914 -0.240 0.000 2.509 248 V HA 0.942 5.062 4.120 -0.000 0.000 0.284 248 V C -0.197 175.734 176.094 -0.273 0.000 1.047 248 V CA -0.309 61.870 62.300 -0.202 0.000 0.952 248 V CB 0.968 32.729 31.823 -0.103 0.000 0.988 248 V HN 0.999 nan 8.190 nan 0.000 0.469 249 V N 4.441 124.170 119.914 -0.309 0.000 2.971 249 V HA 0.494 4.614 4.120 -0.000 0.000 0.309 249 V C -2.625 173.345 176.094 -0.206 0.000 1.130 249 V CA -1.844 60.223 62.300 -0.389 0.000 0.964 249 V CB 2.387 33.704 31.823 -0.844 0.000 1.029 249 V HN 0.771 nan 8.190 nan 0.000 0.427 250 P HA 0.146 nan 4.420 nan 0.000 0.268 250 P C -0.402 176.855 177.300 -0.072 0.000 1.205 250 P CA -0.290 62.774 63.100 -0.060 0.000 0.771 250 P CB 0.253 31.948 31.700 -0.008 0.000 0.858 251 L N 2.549 123.736 121.223 -0.059 0.000 2.628 251 L HA -0.084 4.256 4.340 -0.000 0.000 0.292 251 L C 1.937 178.767 176.870 -0.067 0.000 1.250 251 L CA 1.726 56.527 54.840 -0.064 0.000 0.892 251 L CB -1.825 40.205 42.059 -0.048 0.000 1.138 251 L HN 0.892 nan 8.230 nan 0.000 0.502 252 G N 2.749 111.491 108.800 -0.096 0.000 2.196 252 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.268 252 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.268 252 G C 1.086 175.942 174.900 -0.074 0.000 0.975 252 G CA 0.463 45.501 45.100 -0.102 0.000 0.648 252 G HN 0.599 nan 8.290 nan 0.000 0.538 253 K N 0.682 121.052 120.400 -0.050 0.000 2.458 253 K HA 0.385 4.705 4.320 -0.000 0.000 0.194 253 K C 2.148 178.776 176.600 0.047 0.000 1.024 253 K CA 1.273 57.576 56.287 0.027 0.000 1.108 253 K CB -0.533 32.012 32.500 0.074 0.000 0.846 253 K HN 0.790 nan 8.250 nan 0.000 0.518 254 E N 2.023 122.185 120.200 -0.063 0.000 2.020 254 E HA -0.272 4.078 4.350 -0.000 0.000 0.229 254 E C 1.574 178.255 176.600 0.134 0.000 1.022 254 E CA 1.660 58.030 56.400 -0.051 0.000 0.903 254 E CB -0.840 28.640 29.700 -0.366 0.000 0.812 254 E HN 0.239 nan 8.360 nan 0.000 0.529 255 Q N 0.317 120.165 119.800 0.080 0.000 2.421 255 Q HA -0.181 4.159 4.340 -0.000 0.000 0.215 255 Q C 2.442 178.563 176.000 0.201 0.000 0.994 255 Q CA 1.689 57.588 55.803 0.161 0.000 0.909 255 Q CB -0.703 28.085 28.738 0.084 0.000 0.920 255 Q HN 0.648 nan 8.270 nan 0.000 0.451 256 S N -0.365 115.473 115.700 0.229 0.000 2.355 256 S HA -0.089 4.381 4.470 -0.000 0.000 0.222 256 S C 0.370 175.132 174.600 0.269 0.000 1.031 256 S CA 0.686 59.023 58.200 0.229 0.000 0.993 256 S CB -0.179 63.174 63.200 0.255 0.000 0.859 256 S HN 0.314 nan 8.310 nan 0.000 0.453 257 Y N 2.301 122.696 120.300 0.160 0.000 2.336 257 Y HA 0.435 4.985 4.550 -0.000 0.000 0.331 257 Y C 1.038 177.162 175.900 0.373 0.000 1.211 257 Y CA -0.812 57.436 58.100 0.247 0.000 1.346 257 Y CB 0.411 38.977 38.460 0.176 0.000 1.271 257 Y HN 0.085 nan 8.280 nan 0.000 0.538 258 T N -0.724 114.173 114.554 0.571 0.000 2.903 258 T HA 0.540 4.890 4.350 -0.000 0.000 0.299 258 T C -1.199 173.686 174.700 0.309 0.000 1.093 258 T CA -0.906 61.439 62.100 0.408 0.000 1.002 258 T CB 1.312 70.330 68.868 0.250 0.000 1.127 258 T HN 0.806 nan 8.240 nan 0.000 0.488 259 c N 2.809 121.329 118.600 -0.133 0.000 2.382 259 c HA 0.799 5.369 4.570 -0.000 0.000 0.327 259 c C -1.007 172.841 174.090 -0.403 0.000 1.250 259 c CA -0.277 55.724 56.329 -0.546 0.000 1.707 259 c CB -0.688 41.179 42.510 -1.071 0.000 2.272 259 c HN 1.061 nan 8.230 nan 0.000 0.506 260 H N 2.710 121.596 119.070 -0.306 0.000 2.489 260 H HA 0.627 5.183 4.556 -0.000 0.000 0.343 260 H C -0.550 174.605 175.328 -0.289 0.000 1.086 260 H CA -0.332 55.548 56.048 -0.279 0.000 1.198 260 H CB 1.671 31.324 29.762 -0.181 0.000 1.490 260 H HN 0.481 nan 8.280 nan 0.000 0.504 261 V N 4.646 124.377 119.914 -0.304 0.000 2.407 261 V HA 0.250 4.370 4.120 -0.000 0.000 0.291 261 V C -1.034 174.899 176.094 -0.269 0.000 1.018 261 V CA -0.828 61.355 62.300 -0.195 0.000 0.842 261 V CB 0.363 32.096 31.823 -0.151 0.000 0.996 261 V HN 0.656 nan 8.190 nan 0.000 0.426 262 Y N 3.998 124.275 120.300 -0.039 0.000 2.341 262 Y HA 0.742 5.292 4.550 -0.000 0.000 0.337 262 Y C 0.230 176.132 175.900 0.002 0.000 1.014 262 Y CA -0.434 57.654 58.100 -0.020 0.000 1.111 262 Y CB 1.255 39.690 38.460 -0.041 0.000 1.194 262 Y HN 0.682 nan 8.280 nan 0.000 0.462 263 H N 1.194 120.284 119.070 0.033 0.000 3.037 263 H HA 0.117 4.673 4.556 -0.000 0.000 0.336 263 H C 0.261 175.592 175.328 0.004 0.000 1.323 263 H CA -0.423 55.609 56.048 -0.026 0.000 1.159 263 H CB 2.040 31.750 29.762 -0.088 0.000 1.882 263 H HN 0.836 nan 8.280 nan 0.000 0.535 264 E N 1.896 121.640 120.200 -0.760 0.000 2.058 264 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 264 E C 1.477 178.110 176.600 0.054 0.000 0.997 264 E CA 1.605 57.817 56.400 -0.313 0.000 0.801 264 E CB -0.407 29.050 29.700 -0.405 0.000 0.746 264 E HN 0.713 nan 8.360 nan 0.000 0.450 265 G N 0.435 109.473 108.800 0.398 0.000 2.848 265 G HA2 0.050 4.009 3.960 -0.000 0.000 0.208 265 G HA3 0.050 4.009 3.960 -0.000 0.000 0.208 265 G C 0.449 175.472 174.900 0.206 0.000 1.152 265 G CA -0.252 45.030 45.100 0.304 0.000 0.789 265 G HN 0.079 nan 8.290 nan 0.000 0.531 266 L N 0.677 122.021 121.223 0.202 0.000 2.290 266 L HA 0.235 4.575 4.340 -0.000 0.000 0.284 266 L C -1.147 175.762 176.870 0.065 0.000 1.078 266 L CA -1.677 53.226 54.840 0.105 0.000 0.815 266 L CB 1.913 44.021 42.059 0.082 0.000 1.162 266 L HN -0.042 nan 8.230 nan 0.000 0.435 267 P HA -0.065 nan 4.420 nan 0.000 0.217 267 P C -0.189 177.126 177.300 0.024 0.000 1.150 267 P CA 1.070 64.190 63.100 0.034 0.000 0.832 267 P CB 0.382 32.098 31.700 0.026 0.000 0.787 268 E N -1.899 118.308 120.200 0.012 0.000 2.366 268 E HA 0.316 4.666 4.350 -0.000 0.000 0.278 268 E C -2.775 173.801 176.600 -0.040 0.000 0.923 268 E CA -2.628 53.770 56.400 -0.003 0.000 0.761 268 E CB 1.514 31.210 29.700 -0.007 0.000 1.231 268 E HN -0.228 nan 8.360 nan 0.000 0.443 269 P HA -0.054 nan 4.420 nan 0.000 0.260 269 P C -0.886 176.278 177.300 -0.228 0.000 1.185 269 P CA -0.060 62.903 63.100 -0.227 0.000 0.763 269 P CB 0.180 31.679 31.700 -0.334 0.000 0.776 270 L N 6.024 127.107 121.223 -0.233 0.000 2.410 270 L HA 0.235 4.575 4.340 -0.000 0.000 0.273 270 L C -0.351 176.342 176.870 -0.295 0.000 1.144 270 L CA 0.407 55.129 54.840 -0.198 0.000 0.863 270 L CB -0.240 41.734 42.059 -0.141 0.000 1.140 270 L HN 0.276 nan 8.230 nan 0.000 0.463 271 I N 6.175 126.575 120.570 -0.283 0.000 2.433 271 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 271 I C -0.701 175.254 176.117 -0.271 0.000 1.001 271 I CA -0.663 60.377 61.300 -0.435 0.000 1.119 271 I CB 1.570 39.285 38.000 -0.476 0.000 1.289 271 I HN 0.422 nan 8.210 nan 0.000 0.438 272 L N 6.089 127.148 121.223 -0.273 0.000 2.329 272 L HA 0.593 4.933 4.340 -0.000 0.000 0.279 272 L C -0.252 176.598 176.870 -0.034 0.000 1.014 272 L CA -0.768 53.994 54.840 -0.131 0.000 0.814 272 L CB 1.842 43.823 42.059 -0.130 0.000 1.257 272 L HN 0.530 nan 8.230 nan 0.000 0.424 273 R N 1.775 122.299 120.500 0.040 0.000 2.393 273 R HA 0.149 4.489 4.340 -0.000 0.000 0.315 273 R C -1.167 175.261 176.300 0.214 0.000 0.952 273 R CA -0.811 55.378 56.100 0.148 0.000 0.842 273 R CB 1.564 31.942 30.300 0.130 0.000 1.163 273 R HN 0.565 nan 8.270 nan 0.000 0.450 274 W N 3.976 125.363 121.300 0.146 0.000 2.471 274 W HA -0.224 4.436 4.660 -0.000 0.000 0.341 274 W C 1.219 177.802 176.519 0.107 0.000 0.805 274 W CA 1.800 59.231 57.345 0.144 0.000 0.831 274 W CB 0.200 29.734 29.460 0.125 0.000 0.985 274 W HN 0.989 nan 8.180 nan 0.000 0.553 275 G N 4.293 112.674 108.800 -0.699 0.000 2.465 275 G HA2 0.141 4.101 3.960 -0.000 0.000 0.324 275 G HA3 0.141 4.101 3.960 -0.000 0.000 0.324 275 G C 0.651 175.517 174.900 -0.057 0.000 0.847 275 G CA 0.923 45.660 45.100 -0.605 0.000 0.858 275 G HN 1.855 nan 8.290 nan 0.000 0.505 276 G N 0.000 108.879 108.800 0.131 0.000 5.446 276 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 276 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 276 G CA 0.000 45.203 45.100 0.172 0.000 0.502 276 G HN 0.000 nan 8.290 nan 0.000 0.925