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 3lv3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFHT SVSRPGRGEP RFITVGYVDD TLFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRETQICKAK AQTDREDLRT LLRYYNQSEA GSHTLQNMYG DATA SEQUENCE cDVGPDGRLL RGYHQDAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGEcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.782 174.900 -0.197 0.000 0.946 1 G CA 0.000 45.030 45.100 -0.116 0.000 0.502 2 S N 0.548 116.090 115.700 -0.264 0.000 2.610 2 S HA 0.744 5.211 4.470 -0.004 0.000 0.273 2 S C -0.721 173.610 174.600 -0.449 0.000 1.274 2 S CA -0.415 57.660 58.200 -0.207 0.000 1.023 2 S CB 0.707 63.847 63.200 -0.101 0.000 0.962 2 S HN 0.506 nan 8.310 nan 0.000 0.523 3 H N -0.001 119.083 119.070 0.022 0.000 2.949 3 H HA 0.640 5.194 4.556 -0.004 0.000 0.356 3 H C -0.636 174.729 175.328 0.060 0.000 1.212 3 H CA -0.667 55.402 56.048 0.036 0.000 1.136 3 H CB 1.945 31.724 29.762 0.027 0.000 1.869 3 H HN 0.703 nan 8.280 nan 0.000 0.556 4 S N 0.764 116.594 115.700 0.216 0.000 2.588 4 S HA 0.647 5.114 4.470 -0.004 0.000 0.275 4 S C -0.790 173.920 174.600 0.182 0.000 1.130 4 S CA -0.936 57.368 58.200 0.174 0.000 0.855 4 S CB 2.826 66.102 63.200 0.127 0.000 1.116 4 S HN 0.615 nan 8.310 nan 0.000 0.472 5 M N 2.007 121.710 119.600 0.172 0.000 2.393 5 M HA 0.647 5.124 4.480 -0.004 0.000 0.299 5 M C -1.748 174.597 176.300 0.074 0.000 1.103 5 M CA -0.360 55.037 55.300 0.162 0.000 0.910 5 M CB 1.686 34.412 32.600 0.209 0.000 1.659 5 M HN 0.802 nan 8.290 nan 0.000 0.445 6 R N 3.396 123.871 120.500 -0.043 0.000 2.604 6 R HA 0.428 4.766 4.340 -0.004 0.000 0.281 6 R C -2.173 173.807 176.300 -0.535 0.000 1.020 6 R CA -0.583 55.348 56.100 -0.281 0.000 0.899 6 R CB 1.935 32.042 30.300 -0.323 0.000 1.205 6 R HN 0.708 nan 8.270 nan 0.000 0.450 7 Y N 1.822 121.811 120.300 -0.519 0.000 2.335 7 Y HA 0.479 5.027 4.550 -0.004 0.000 0.338 7 Y C -0.149 175.253 175.900 -0.830 0.000 0.977 7 Y CA -0.537 57.205 58.100 -0.597 0.000 1.114 7 Y CB 1.304 39.322 38.460 -0.738 0.000 1.182 7 Y HN 0.362 nan 8.280 nan 0.000 0.463 8 F N 2.286 122.070 119.950 -0.277 0.000 2.469 8 F HA 0.545 5.069 4.527 -0.004 0.000 0.332 8 F C -0.472 175.077 175.800 -0.418 0.000 1.103 8 F CA -0.866 57.012 58.000 -0.202 0.000 0.979 8 F CB 1.314 40.287 39.000 -0.046 0.000 1.137 8 F HN 0.479 nan 8.300 nan 0.000 0.463 9 H N -0.290 118.901 119.070 0.201 0.000 2.679 9 H HA 0.637 5.190 4.556 -0.004 0.000 0.360 9 H C -1.004 174.388 175.328 0.107 0.000 1.105 9 H CA -1.026 55.083 56.048 0.102 0.000 1.196 9 H CB 1.963 31.886 29.762 0.269 0.000 1.636 9 H HN 0.443 nan 8.280 nan 0.000 0.531 10 T N 2.128 116.738 114.554 0.094 0.000 2.928 10 T HA 0.487 4.835 4.350 -0.004 0.000 0.296 10 T C -0.504 174.293 174.700 0.161 0.000 1.000 10 T CA -0.786 61.388 62.100 0.124 0.000 0.989 10 T CB 1.197 70.098 68.868 0.055 0.000 1.005 10 T HN 0.531 nan 8.240 nan 0.000 0.442 11 S N 1.950 117.801 115.700 0.251 0.000 2.482 11 S HA 0.750 5.217 4.470 -0.004 0.000 0.303 11 S C -0.570 174.129 174.600 0.166 0.000 1.091 11 S CA -0.698 57.661 58.200 0.265 0.000 1.057 11 S CB 1.415 64.796 63.200 0.301 0.000 1.031 11 S HN 0.522 nan 8.310 nan 0.000 0.485 12 V N 3.074 123.069 119.914 0.135 0.000 2.482 12 V HA 0.444 4.562 4.120 -0.004 0.000 0.295 12 V C 0.197 176.343 176.094 0.086 0.000 1.026 12 V CA -0.908 61.446 62.300 0.089 0.000 0.856 12 V CB 1.686 33.539 31.823 0.051 0.000 1.001 12 V HN 0.979 nan 8.190 nan 0.000 0.424 13 S N 4.847 120.601 115.700 0.090 0.000 2.593 13 S HA 0.620 5.087 4.470 -0.004 0.000 0.269 13 S C 0.092 174.721 174.600 0.047 0.000 1.334 13 S CA -0.678 57.571 58.200 0.082 0.000 1.015 13 S CB 0.702 63.971 63.200 0.115 0.000 0.912 13 S HN 0.907 nan 8.310 nan 0.000 0.541 14 R N -0.360 120.165 120.500 0.041 0.000 2.754 14 R HA 0.361 4.698 4.340 -0.004 0.000 0.255 14 R C -3.392 172.922 176.300 0.023 0.000 1.723 14 R CA -1.610 54.503 56.100 0.022 0.000 1.596 14 R CB -0.116 30.196 30.300 0.019 0.000 1.424 14 R HN 0.337 nan 8.270 nan 0.000 0.662 15 P HA -0.020 nan 4.420 nan 0.000 0.261 15 P C 0.981 178.291 177.300 0.017 0.000 1.173 15 P CA 1.791 64.907 63.100 0.027 0.000 0.760 15 P CB 0.775 32.492 31.700 0.029 0.000 0.783 16 G N 3.320 112.130 108.800 0.017 0.000 2.184 16 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.264 16 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.264 16 G C 0.728 175.634 174.900 0.010 0.000 0.975 16 G CA -0.115 44.992 45.100 0.012 0.000 0.642 16 G HN 0.584 nan 8.290 nan 0.000 0.536 17 R N 0.023 120.530 120.500 0.012 0.000 2.662 17 R HA 0.484 4.821 4.340 -0.004 0.000 0.396 17 R C 1.226 177.535 176.300 0.015 0.000 1.096 17 R CA 0.448 56.554 56.100 0.011 0.000 1.081 17 R CB 0.585 30.890 30.300 0.009 0.000 1.382 17 R HN 1.416 nan 8.270 nan 0.000 0.580 18 G N 1.232 110.043 108.800 0.017 0.000 2.615 18 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.218 18 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.218 18 G C -0.705 174.212 174.900 0.028 0.000 1.339 18 G CA -0.826 44.286 45.100 0.020 0.000 0.884 18 G HN 0.131 nan 8.290 nan 0.000 0.559 19 E N 1.177 121.396 120.200 0.032 0.000 2.392 19 E HA 0.432 4.780 4.350 -0.004 0.000 0.259 19 E C -1.875 174.759 176.600 0.057 0.000 1.108 19 E CA -1.353 55.071 56.400 0.041 0.000 0.916 19 E CB 0.071 29.794 29.700 0.039 0.000 0.989 19 E HN 0.271 nan 8.360 nan 0.000 0.432 20 P HA 0.011 nan 4.420 nan 0.000 0.268 20 P C -0.249 177.123 177.300 0.121 0.000 1.208 20 P CA 0.299 63.454 63.100 0.092 0.000 0.777 20 P CB 0.467 32.230 31.700 0.104 0.000 0.875 21 R N 2.519 123.092 120.500 0.122 0.000 2.308 21 R HA 0.414 4.752 4.340 -0.004 0.000 0.305 21 R C -1.128 175.312 176.300 0.233 0.000 1.053 21 R CA -0.425 55.760 56.100 0.142 0.000 0.957 21 R CB 0.070 30.418 30.300 0.080 0.000 1.022 21 R HN 0.364 nan 8.270 nan 0.000 0.461 22 F N 6.334 126.354 119.950 0.117 0.000 2.467 22 F HA 0.522 5.046 4.527 -0.005 0.000 0.336 22 F C -1.192 174.732 175.800 0.206 0.000 1.123 22 F CA -0.804 57.298 58.000 0.170 0.000 0.964 22 F CB 0.901 40.025 39.000 0.207 0.000 1.136 22 F HN 0.341 nan 8.300 nan 0.000 0.447 23 I N 5.237 125.503 120.570 -0.506 0.000 2.499 23 I HA 0.372 4.539 4.170 -0.004 0.000 0.288 23 I C -0.645 175.135 176.117 -0.562 0.000 1.048 23 I CA -0.611 60.458 61.300 -0.385 0.000 1.062 23 I CB 2.367 40.274 38.000 -0.155 0.000 1.238 23 I HN 0.579 nan 8.210 nan 0.000 0.426 24 T N 6.097 120.417 114.554 -0.390 0.000 2.886 24 T HA 0.759 5.107 4.350 -0.004 0.000 0.292 24 T C -1.065 173.589 174.700 -0.078 0.000 1.012 24 T CA -0.489 61.455 62.100 -0.259 0.000 0.982 24 T CB 1.400 70.139 68.868 -0.215 0.000 1.018 24 T HN 0.442 nan 8.240 nan 0.000 0.451 25 V N 1.507 121.405 119.914 -0.027 0.000 2.962 25 V HA 1.059 5.176 4.120 -0.004 0.000 0.313 25 V C 0.119 176.248 176.094 0.059 0.000 1.099 25 V CA -0.777 61.519 62.300 -0.007 0.000 0.971 25 V CB 1.696 33.523 31.823 0.007 0.000 1.028 25 V HN 1.126 nan 8.190 nan 0.000 0.430 26 G N 1.043 109.743 108.800 -0.167 0.000 2.495 26 G HA2 0.715 4.672 3.960 -0.004 0.000 0.318 26 G HA3 0.715 4.672 3.960 -0.004 0.000 0.318 26 G C -2.043 172.744 174.900 -0.187 0.000 1.257 26 G CA -0.644 44.278 45.100 -0.297 0.000 0.962 26 G HN 0.669 nan 8.290 nan 0.000 0.483 27 Y N 0.161 120.596 120.300 0.225 0.000 2.499 27 Y HA 0.531 5.078 4.550 -0.004 0.000 0.347 27 Y C -0.112 176.056 175.900 0.447 0.000 0.987 27 Y CA -0.797 57.568 58.100 0.440 0.000 1.044 27 Y CB 2.918 41.582 38.460 0.341 0.000 1.245 27 Y HN 0.361 nan 8.280 nan 0.000 0.461 28 V N 4.254 124.491 119.914 0.538 0.000 2.357 28 V HA 0.283 4.400 4.120 -0.004 0.000 0.284 28 V C -0.278 176.042 176.094 0.376 0.000 1.018 28 V CA -0.703 61.774 62.300 0.295 0.000 0.841 28 V CB 0.788 32.637 31.823 0.043 0.000 0.991 28 V HN 0.974 nan 8.190 nan 0.000 0.437 29 D N 3.422 124.010 120.400 0.313 0.000 3.771 29 D HA -0.240 4.398 4.640 -0.004 0.000 0.145 29 D C 0.582 177.081 176.300 0.332 0.000 0.892 29 D CA 1.830 55.997 54.000 0.278 0.000 1.080 29 D CB -0.320 40.664 40.800 0.307 0.000 0.498 29 D HN 0.702 nan 8.370 nan 0.000 0.499 30 D N 0.563 121.192 120.400 0.382 0.000 2.358 30 D HA 0.120 4.758 4.640 -0.004 0.000 0.224 30 D C -0.229 176.545 176.300 0.790 0.000 1.123 30 D CA 0.396 54.686 54.000 0.483 0.000 0.833 30 D CB 0.119 41.075 40.800 0.259 0.000 0.946 30 D HN 0.062 nan 8.370 nan 0.000 0.505 31 T N 1.668 116.664 114.554 0.737 0.000 2.756 31 T HA 0.256 4.604 4.350 -0.004 0.000 0.290 31 T C 0.170 175.105 174.700 0.393 0.000 0.985 31 T CA -0.638 61.797 62.100 0.558 0.000 0.955 31 T CB 1.560 70.733 68.868 0.509 0.000 0.930 31 T HN -0.007 nan 8.240 nan 0.000 0.451 32 L N 5.203 126.452 121.223 0.043 0.000 2.455 32 L HA 0.312 4.649 4.340 -0.004 0.000 0.272 32 L C 0.392 177.205 176.870 -0.094 0.000 1.174 32 L CA 0.467 55.045 54.840 -0.437 0.000 0.869 32 L CB -0.153 41.612 42.059 -0.491 0.000 1.130 32 L HN 0.734 nan 8.230 nan 0.000 0.474 33 F N 4.955 124.736 119.950 -0.282 0.000 2.784 33 F HA 0.490 5.015 4.527 -0.003 0.000 0.316 33 F C -0.229 175.467 175.800 -0.173 0.000 1.026 33 F CA 0.063 57.881 58.000 -0.304 0.000 1.188 33 F CB -0.281 38.472 39.000 -0.410 0.000 0.999 33 F HN 0.227 nan 8.300 nan 0.000 0.605 34 V N 0.753 120.230 119.914 -0.729 0.000 3.078 34 V HA 0.929 5.047 4.120 -0.004 0.000 0.311 34 V C -1.133 174.820 176.094 -0.235 0.000 1.138 34 V CA -1.102 60.975 62.300 -0.372 0.000 1.007 34 V CB 1.943 33.551 31.823 -0.357 0.000 1.045 34 V HN 0.602 nan 8.190 nan 0.000 0.432 35 R N 1.986 122.447 120.500 -0.064 0.000 2.643 35 R HA 0.853 5.191 4.340 -0.004 0.000 0.269 35 R C -1.885 174.483 176.300 0.114 0.000 1.037 35 R CA -0.569 55.519 56.100 -0.019 0.000 0.894 35 R CB 1.556 31.811 30.300 -0.075 0.000 1.238 35 R HN 1.068 nan 8.270 nan 0.000 0.459 36 F N 1.412 121.334 119.950 -0.047 0.000 2.581 36 F HA 0.569 5.095 4.527 -0.003 0.000 0.311 36 F C -1.735 174.044 175.800 -0.035 0.000 1.113 36 F CA -0.698 57.303 58.000 0.002 0.000 0.935 36 F CB 2.490 41.540 39.000 0.083 0.000 1.232 36 F HN 0.737 nan 8.300 nan 0.000 0.445 37 D N 2.636 122.699 120.400 -0.562 0.000 2.686 37 D HA 0.183 4.821 4.640 -0.004 0.000 0.249 37 D C 0.493 176.483 176.300 -0.516 0.000 1.260 37 D CA 0.046 53.840 54.000 -0.342 0.000 0.910 37 D CB 2.082 42.753 40.800 -0.215 0.000 1.323 37 D HN 0.542 nan 8.370 nan 0.000 0.561 38 S N 2.477 118.088 115.700 -0.148 0.000 2.465 38 S HA -0.167 4.300 4.470 -0.004 0.000 0.241 38 S C 0.923 175.492 174.600 -0.051 0.000 1.000 38 S CA 0.880 59.081 58.200 0.001 0.000 0.964 38 S CB 0.067 63.463 63.200 0.327 0.000 0.763 38 S HN 0.369 nan 8.310 nan 0.000 0.512 39 D N 1.875 122.233 120.400 -0.070 0.000 2.340 39 D HA 0.433 5.071 4.640 -0.004 0.000 0.220 39 D C 0.827 177.072 176.300 -0.091 0.000 1.039 39 D CA 0.488 54.455 54.000 -0.056 0.000 0.866 39 D CB 0.059 40.839 40.800 -0.034 0.000 0.913 39 D HN 0.615 nan 8.370 nan 0.000 0.523 40 A N 0.468 123.195 122.820 -0.155 0.000 2.466 40 A HA 0.409 4.727 4.320 -0.004 0.000 0.238 40 A C 1.755 179.274 177.584 -0.108 0.000 1.074 40 A CA 0.416 52.365 52.037 -0.147 0.000 0.774 40 A CB 0.411 19.284 19.000 -0.211 0.000 1.015 40 A HN 0.167 nan 8.150 nan 0.000 0.498 41 A N 1.361 124.132 122.820 -0.082 0.000 1.892 41 A HA 0.044 4.362 4.320 -0.004 0.000 0.218 41 A C 1.311 178.865 177.584 -0.051 0.000 1.188 41 A CA 2.159 54.162 52.037 -0.057 0.000 0.631 41 A CB -0.313 18.657 19.000 -0.049 0.000 0.822 41 A HN 0.952 nan 8.150 nan 0.000 0.447 42 S N 0.594 116.256 115.700 -0.062 0.000 2.389 42 S HA 0.454 4.921 4.470 -0.004 0.000 0.201 42 S C -2.945 171.620 174.600 -0.059 0.000 1.422 42 S CA -1.087 57.088 58.200 -0.042 0.000 1.216 42 S CB 1.146 64.331 63.200 -0.025 0.000 1.130 42 S HN 0.236 nan 8.310 nan 0.000 0.465 43 P HA 0.325 nan 4.420 nan 0.000 0.267 43 P C -0.423 176.894 177.300 0.028 0.000 1.209 43 P CA -0.215 62.765 63.100 -0.200 0.000 0.763 43 P CB 0.482 31.974 31.700 -0.346 0.000 0.816 44 R N 1.553 122.069 120.500 0.027 0.000 2.740 44 R HA 0.331 4.669 4.340 -0.004 0.000 0.273 44 R C -0.373 176.125 176.300 0.330 0.000 0.998 44 R CA -0.951 55.292 56.100 0.238 0.000 0.900 44 R CB 1.664 32.029 30.300 0.109 0.000 1.223 44 R HN 0.507 nan 8.270 nan 0.000 0.466 45 E N 1.729 122.207 120.200 0.464 0.000 2.360 45 E HA 0.059 4.406 4.350 -0.004 0.000 0.269 45 E C -0.813 175.947 176.600 0.266 0.000 1.022 45 E CA 0.255 56.905 56.400 0.417 0.000 0.887 45 E CB 0.764 30.709 29.700 0.410 0.000 0.990 45 E HN 0.314 nan 8.360 nan 0.000 0.426 46 E N 4.614 124.880 120.200 0.111 0.000 2.277 46 E HA 0.368 4.716 4.350 -0.004 0.000 0.266 46 E C -2.380 174.146 176.600 -0.123 0.000 0.901 46 E CA -2.312 53.992 56.400 -0.160 0.000 0.782 46 E CB 1.907 31.515 29.700 -0.154 0.000 1.228 46 E HN 0.438 nan 8.360 nan 0.000 0.424 47 P HA 0.161 nan 4.420 nan 0.000 0.275 47 P C -0.214 176.999 177.300 -0.145 0.000 1.228 47 P CA -0.300 62.731 63.100 -0.116 0.000 0.786 47 P CB 1.044 32.617 31.700 -0.211 0.000 0.927 48 R N 0.309 120.720 120.500 -0.148 0.000 2.541 48 R HA 0.458 4.795 4.340 -0.004 0.000 0.332 48 R C -0.025 176.148 176.300 -0.212 0.000 0.951 48 R CA -0.219 55.779 56.100 -0.170 0.000 1.136 48 R CB 0.701 30.899 30.300 -0.171 0.000 1.449 48 R HN 0.566 nan 8.270 nan 0.000 0.531 49 A N 1.392 124.014 122.820 -0.330 0.000 2.414 49 A HA 0.607 4.924 4.320 -0.004 0.000 0.306 49 A C -2.119 175.125 177.584 -0.566 0.000 1.054 49 A CA -1.255 50.457 52.037 -0.541 0.000 0.724 49 A CB 1.892 20.293 19.000 -0.998 0.000 1.267 49 A HN -0.184 nan 8.150 nan 0.000 0.418 50 P HA -0.103 nan 4.420 nan 0.000 0.221 50 P C 1.143 178.380 177.300 -0.104 0.000 1.150 50 P CA 1.106 64.103 63.100 -0.172 0.000 0.800 50 P CB -0.089 31.584 31.700 -0.045 0.000 0.787 51 W N -0.964 120.361 121.300 0.041 0.000 2.937 51 W HA 0.147 4.805 4.660 -0.003 0.000 0.245 51 W C 1.097 177.653 176.519 0.062 0.000 1.306 51 W CA -0.313 57.057 57.345 0.041 0.000 1.470 51 W CB -1.120 28.352 29.460 0.020 0.000 1.132 51 W HN -0.142 nan 8.180 nan 0.000 0.675 52 I N 1.536 122.020 120.570 -0.143 0.000 3.603 52 I HA -0.013 4.155 4.170 -0.004 0.000 0.297 52 I C 2.140 178.377 176.117 0.200 0.000 1.269 52 I CA 0.861 62.173 61.300 0.021 0.000 1.361 52 I CB -0.206 37.740 38.000 -0.089 0.000 1.063 52 I HN -0.146 nan 8.210 nan 0.000 0.448 53 E N 0.278 120.558 120.200 0.133 0.000 2.204 53 E HA -0.274 4.074 4.350 -0.004 0.000 0.194 53 E C 1.852 178.581 176.600 0.215 0.000 0.989 53 E CA 1.192 57.694 56.400 0.170 0.000 0.824 53 E CB -0.136 29.583 29.700 0.033 0.000 0.756 53 E HN 0.691 nan 8.360 nan 0.000 0.477 54 Q N 1.051 120.954 119.800 0.172 0.000 2.364 54 Q HA -0.066 4.272 4.340 -0.004 0.000 0.207 54 Q C 0.157 176.253 176.000 0.160 0.000 0.970 54 Q CA 0.601 56.496 55.803 0.154 0.000 0.888 54 Q CB -0.037 28.781 28.738 0.133 0.000 0.951 54 Q HN 0.030 nan 8.270 nan 0.000 0.469 55 E N 1.842 122.125 120.200 0.138 0.000 2.413 55 E HA 0.141 4.488 4.350 -0.004 0.000 0.263 55 E C 0.286 177.013 176.600 0.211 0.000 1.015 55 E CA 0.616 57.006 56.400 -0.017 0.000 0.916 55 E CB 0.608 29.872 29.700 -0.726 0.000 0.947 55 E HN 0.376 nan 8.360 nan 0.000 0.440 56 G N 2.699 111.610 108.800 0.183 0.000 2.616 56 G HA2 0.179 4.136 3.960 -0.004 0.000 0.268 56 G HA3 0.179 4.136 3.960 -0.004 0.000 0.268 56 G C -1.610 173.505 174.900 0.358 0.000 1.213 56 G CA -0.987 44.264 45.100 0.252 0.000 0.926 56 G HN 0.288 nan 8.290 nan 0.000 0.523 57 P HA -0.114 nan 4.420 nan 0.000 0.216 57 P C 1.823 179.286 177.300 0.271 0.000 1.150 57 P CA 1.420 64.721 63.100 0.334 0.000 0.837 57 P CB 0.175 31.998 31.700 0.206 0.000 0.786 58 E N -0.404 119.915 120.200 0.198 0.000 2.153 58 E HA -0.244 4.104 4.350 -0.004 0.000 0.194 58 E C 2.048 178.711 176.600 0.106 0.000 0.988 58 E CA 1.392 57.876 56.400 0.140 0.000 0.811 58 E CB -1.618 28.155 29.700 0.122 0.000 0.746 58 E HN 0.336 nan 8.360 nan 0.000 0.466 59 Y N 0.582 120.858 120.300 -0.041 0.000 2.114 59 Y HA -0.208 4.339 4.550 -0.004 0.000 0.284 59 Y C 2.058 177.773 175.900 -0.308 0.000 1.143 59 Y CA 2.305 60.258 58.100 -0.245 0.000 1.135 59 Y CB -0.592 37.630 38.460 -0.397 0.000 0.980 59 Y HN -0.021 nan 8.280 nan 0.000 0.499 60 W N 0.849 122.290 121.300 0.234 0.000 2.363 60 W HA -0.172 4.486 4.660 -0.003 0.000 0.296 60 W C 2.131 178.663 176.519 0.021 0.000 1.212 60 W CA 1.049 58.466 57.345 0.121 0.000 1.260 60 W CB -0.472 29.085 29.460 0.162 0.000 1.131 60 W HN 0.088 nan 8.180 nan 0.000 0.530 61 D N -0.172 120.346 120.400 0.198 0.000 2.097 61 D HA -0.182 4.455 4.640 -0.004 0.000 0.195 61 D C 2.043 178.347 176.300 0.006 0.000 0.989 61 D CA 1.419 55.481 54.000 0.102 0.000 0.827 61 D CB -0.589 40.263 40.800 0.088 0.000 0.966 61 D HN 0.134 nan 8.370 nan 0.000 0.456 62 R N 0.753 121.211 120.500 -0.070 0.000 2.073 62 R HA -0.125 4.213 4.340 -0.004 0.000 0.234 62 R C 1.909 178.089 176.300 -0.201 0.000 1.134 62 R CA 1.143 57.158 56.100 -0.142 0.000 0.952 62 R CB 0.100 30.285 30.300 -0.192 0.000 0.850 62 R HN 0.041 nan 8.270 nan 0.000 0.433 63 E N -0.131 119.896 120.200 -0.289 0.000 2.077 63 E HA -0.144 4.203 4.350 -0.004 0.000 0.193 63 E C 1.963 178.478 176.600 -0.141 0.000 0.989 63 E CA 1.833 58.059 56.400 -0.291 0.000 0.800 63 E CB -0.294 29.188 29.700 -0.364 0.000 0.746 63 E HN 0.399 nan 8.360 nan 0.000 0.452 64 T N 1.594 116.134 114.554 -0.024 0.000 2.777 64 T HA -0.152 4.196 4.350 -0.004 0.000 0.266 64 T C 1.968 176.618 174.700 -0.084 0.000 1.040 64 T CA 1.274 63.386 62.100 0.020 0.000 1.141 64 T CB -0.130 68.830 68.868 0.154 0.000 0.868 64 T HN 0.203 nan 8.240 nan 0.000 0.444 65 Q N 0.304 120.060 119.800 -0.074 0.000 2.084 65 Q HA -0.014 4.323 4.340 -0.004 0.000 0.202 65 Q C 2.314 178.221 176.000 -0.155 0.000 0.978 65 Q CA 1.288 57.035 55.803 -0.093 0.000 0.844 65 Q CB -0.382 28.313 28.738 -0.071 0.000 0.898 65 Q HN 0.512 nan 8.270 nan 0.000 0.426 66 I N -0.089 120.374 120.570 -0.179 0.000 2.163 66 I HA -0.356 3.811 4.170 -0.004 0.000 0.243 66 I C 2.286 178.252 176.117 -0.253 0.000 1.085 66 I CA 0.810 61.989 61.300 -0.202 0.000 1.347 66 I CB -0.344 37.534 38.000 -0.204 0.000 1.044 66 I HN 0.352 nan 8.210 nan 0.000 0.408 67 C N 0.752 119.851 119.300 -0.336 0.000 2.432 67 C HA -0.149 4.309 4.460 -0.004 0.000 0.277 67 C C 2.773 177.365 174.990 -0.662 0.000 1.249 67 C CA 0.797 59.499 59.018 -0.527 0.000 1.725 67 C CB -0.931 26.160 27.740 -1.081 0.000 2.028 67 C HN 0.421 nan 8.230 nan 0.000 0.477 68 K N 1.016 121.103 120.400 -0.521 0.000 2.057 68 K HA -0.126 4.192 4.320 -0.004 0.000 0.207 68 K C 2.233 178.671 176.600 -0.270 0.000 1.049 68 K CA 1.622 57.740 56.287 -0.281 0.000 0.931 68 K CB -0.313 32.133 32.500 -0.089 0.000 0.714 68 K HN 0.497 nan 8.250 nan 0.000 0.440 69 A N 1.610 124.280 122.820 -0.249 0.000 1.930 69 A HA -0.200 4.118 4.320 -0.004 0.000 0.217 69 A C 2.031 179.453 177.584 -0.269 0.000 1.175 69 A CA 1.728 53.639 52.037 -0.210 0.000 0.627 69 A CB -0.300 18.599 19.000 -0.168 0.000 0.815 69 A HN 0.129 nan 8.150 nan 0.000 0.443 70 K N 0.408 120.594 120.400 -0.357 0.000 2.057 70 K HA 0.027 4.345 4.320 -0.004 0.000 0.207 70 K C 1.979 178.181 176.600 -0.663 0.000 1.049 70 K CA 1.698 57.732 56.287 -0.423 0.000 0.931 70 K CB -0.638 31.658 32.500 -0.339 0.000 0.714 70 K HN 0.290 nan 8.250 nan 0.000 0.440 71 A N 0.547 122.749 122.820 -1.031 0.000 1.883 71 A HA -0.262 4.055 4.320 -0.004 0.000 0.217 71 A C 2.230 179.598 177.584 -0.360 0.000 1.186 71 A CA 2.119 53.605 52.037 -0.918 0.000 0.624 71 A CB -0.906 17.732 19.000 -0.604 0.000 0.822 71 A HN 0.541 nan 8.150 nan 0.000 0.444 72 Q N -0.321 119.323 119.800 -0.260 0.000 2.084 72 Q HA -0.125 4.212 4.340 -0.004 0.000 0.202 72 Q C 1.970 177.894 176.000 -0.127 0.000 0.978 72 Q CA 2.672 58.387 55.803 -0.145 0.000 0.844 72 Q CB -0.951 27.719 28.738 -0.113 0.000 0.898 72 Q HN 0.577 nan 8.270 nan 0.000 0.426 73 T N 0.742 115.206 114.554 -0.150 0.000 2.867 73 T HA -0.101 4.246 4.350 -0.004 0.000 0.268 73 T C 1.019 175.671 174.700 -0.080 0.000 1.057 73 T CA 1.279 63.319 62.100 -0.100 0.000 1.136 73 T CB -0.325 68.485 68.868 -0.096 0.000 0.874 73 T HN 0.330 nan 8.240 nan 0.000 0.466 74 D N 0.904 121.244 120.400 -0.100 0.000 2.144 74 D HA 0.013 4.650 4.640 -0.004 0.000 0.200 74 D C 2.390 178.676 176.300 -0.024 0.000 0.978 74 D CA 0.731 54.709 54.000 -0.036 0.000 0.833 74 D CB -0.141 40.668 40.800 0.016 0.000 0.961 74 D HN 0.306 nan 8.370 nan 0.000 0.470 75 R N 0.531 121.008 120.500 -0.039 0.000 2.081 75 R HA -0.102 4.236 4.340 -0.004 0.000 0.235 75 R C 2.178 178.456 176.300 -0.037 0.000 1.131 75 R CA 1.124 57.213 56.100 -0.019 0.000 0.960 75 R CB -0.154 30.134 30.300 -0.019 0.000 0.856 75 R HN 0.311 nan 8.270 nan 0.000 0.436 76 E N 0.378 120.546 120.200 -0.054 0.000 2.077 76 E HA -0.178 4.170 4.350 -0.004 0.000 0.193 76 E C 1.553 178.094 176.600 -0.098 0.000 0.989 76 E CA 1.326 57.686 56.400 -0.066 0.000 0.800 76 E CB -0.019 29.645 29.700 -0.060 0.000 0.746 76 E HN 0.278 nan 8.360 nan 0.000 0.452 77 D N 0.585 120.926 120.400 -0.099 0.000 2.144 77 D HA -0.115 4.522 4.640 -0.004 0.000 0.200 77 D C 2.004 178.184 176.300 -0.200 0.000 0.978 77 D CA 0.696 54.601 54.000 -0.157 0.000 0.833 77 D CB -0.167 40.562 40.800 -0.118 0.000 0.961 77 D HN 0.125 nan 8.370 nan 0.000 0.470 78 L N 0.395 121.553 121.223 -0.110 0.000 2.042 78 L HA -0.169 4.169 4.340 -0.004 0.000 0.210 78 L C 2.569 179.373 176.870 -0.110 0.000 1.076 78 L CA 1.274 56.072 54.840 -0.070 0.000 0.749 78 L CB -0.240 41.838 42.059 0.032 0.000 0.893 78 L HN -0.021 nan 8.230 nan 0.000 0.432 79 R N -0.868 119.572 120.500 -0.100 0.000 2.075 79 R HA -0.114 4.223 4.340 -0.004 0.000 0.232 79 R C 2.269 178.461 176.300 -0.179 0.000 1.126 79 R CA 1.793 57.831 56.100 -0.102 0.000 0.963 79 R CB -0.695 29.562 30.300 -0.072 0.000 0.858 79 R HN 0.341 nan 8.270 nan 0.000 0.435 80 T N 1.833 116.228 114.554 -0.265 0.000 2.746 80 T HA -0.079 4.269 4.350 -0.004 0.000 0.267 80 T C 1.853 176.163 174.700 -0.649 0.000 1.039 80 T CA 0.997 62.821 62.100 -0.460 0.000 1.142 80 T CB -0.096 68.451 68.868 -0.536 0.000 0.866 80 T HN 0.138 nan 8.240 nan 0.000 0.444 81 L N 0.469 121.367 121.223 -0.542 0.000 2.201 81 L HA 0.020 4.358 4.340 -0.004 0.000 0.212 81 L C 2.414 179.209 176.870 -0.125 0.000 1.105 81 L CA 0.889 55.467 54.840 -0.437 0.000 0.775 81 L CB -0.683 40.945 42.059 -0.717 0.000 0.913 81 L HN 0.302 nan 8.230 nan 0.000 0.440 82 L N -0.439 120.699 121.223 -0.141 0.000 2.079 82 L HA -0.218 4.119 4.340 -0.004 0.000 0.210 82 L C 2.857 179.731 176.870 0.006 0.000 1.081 82 L CA 1.337 56.148 54.840 -0.048 0.000 0.752 82 L CB -0.493 41.532 42.059 -0.056 0.000 0.896 82 L HN 0.283 nan 8.230 nan 0.000 0.433 83 R N -1.236 119.233 120.500 -0.053 0.000 2.062 83 R HA -0.133 4.205 4.340 -0.004 0.000 0.229 83 R C 2.354 178.721 176.300 0.111 0.000 1.128 83 R CA 1.131 57.237 56.100 0.009 0.000 0.960 83 R CB -0.504 29.784 30.300 -0.019 0.000 0.855 83 R HN 0.219 nan 8.270 nan 0.000 0.432 84 Y N 0.040 120.288 120.300 -0.087 0.000 2.165 84 Y HA -0.201 4.347 4.550 -0.004 0.000 0.286 84 Y C 1.778 177.518 175.900 -0.266 0.000 1.155 84 Y CA 0.688 58.665 58.100 -0.206 0.000 1.164 84 Y CB -0.813 37.463 38.460 -0.308 0.000 0.978 84 Y HN 0.088 nan 8.280 nan 0.000 0.513 85 Y N -0.079 120.300 120.300 0.132 0.000 2.461 85 Y HA 0.099 4.647 4.550 -0.004 0.000 0.277 85 Y C 0.940 176.882 175.900 0.071 0.000 1.182 85 Y CA -0.064 58.099 58.100 0.104 0.000 1.276 85 Y CB -0.484 38.061 38.460 0.141 0.000 1.087 85 Y HN 0.099 nan 8.280 nan 0.000 0.519 86 N N 1.676 120.468 118.700 0.153 0.000 2.705 86 N HA -0.249 4.488 4.740 -0.004 0.000 0.255 86 N C -0.937 174.640 175.510 0.111 0.000 1.008 86 N CA 0.586 53.698 53.050 0.103 0.000 0.742 86 N CB -0.915 37.619 38.487 0.078 0.000 0.906 86 N HN 0.509 nan 8.380 nan 0.000 0.541 87 Q N -0.213 119.652 119.800 0.108 0.000 2.257 87 Q HA 0.519 4.857 4.340 -0.004 0.000 0.262 87 Q C 0.373 176.416 176.000 0.071 0.000 0.997 87 Q CA -0.557 55.301 55.803 0.092 0.000 0.873 87 Q CB 1.323 30.088 28.738 0.046 0.000 1.312 87 Q HN 0.519 nan 8.270 nan 0.000 0.450 88 S N 0.355 116.109 115.700 0.090 0.000 2.634 88 S HA 0.117 4.585 4.470 -0.004 0.000 0.261 88 S C 0.409 175.063 174.600 0.090 0.000 1.271 88 S CA -0.497 57.748 58.200 0.076 0.000 0.985 88 S CB 0.804 64.046 63.200 0.070 0.000 0.968 88 S HN 0.690 nan 8.310 nan 0.000 0.568 89 E N 0.026 120.267 120.200 0.068 0.000 2.494 89 E HA 0.188 4.536 4.350 -0.004 0.000 0.193 89 E C 1.653 178.299 176.600 0.076 0.000 1.074 89 E CA 0.293 56.736 56.400 0.071 0.000 0.867 89 E CB -0.230 29.496 29.700 0.045 0.000 0.924 89 E HN 0.727 nan 8.360 nan 0.000 0.502 90 A N 0.706 123.572 122.820 0.077 0.000 1.970 90 A HA 0.134 4.452 4.320 -0.004 0.000 0.216 90 A C 1.410 179.017 177.584 0.037 0.000 1.170 90 A CA 0.882 52.949 52.037 0.050 0.000 0.645 90 A CB -0.025 18.999 19.000 0.039 0.000 0.816 90 A HN 0.255 nan 8.150 nan 0.000 0.447 91 G N -0.858 107.979 108.800 0.061 0.000 2.437 91 G HA2 0.433 4.391 3.960 -0.004 0.000 0.319 91 G HA3 0.433 4.391 3.960 -0.004 0.000 0.319 91 G C -0.203 174.620 174.900 -0.129 0.000 1.158 91 G CA 0.261 45.318 45.100 -0.072 0.000 0.899 91 G HN 0.247 nan 8.290 nan 0.000 0.502 92 S N -0.065 115.489 115.700 -0.243 0.000 2.545 92 S HA 0.452 4.920 4.470 -0.004 0.000 0.275 92 S C -0.361 173.961 174.600 -0.463 0.000 1.299 92 S CA -0.598 57.479 58.200 -0.205 0.000 1.048 92 S CB 0.088 63.212 63.200 -0.127 0.000 0.938 92 S HN 0.560 nan 8.310 nan 0.000 0.496 93 H N 1.817 120.863 119.070 -0.039 0.000 2.865 93 H HA 0.463 5.016 4.556 -0.004 0.000 0.372 93 H C -0.795 174.504 175.328 -0.048 0.000 1.173 93 H CA -0.648 55.336 56.048 -0.105 0.000 1.147 93 H CB 2.008 31.738 29.762 -0.053 0.000 1.805 93 H HN 0.525 nan 8.280 nan 0.000 0.553 94 T N 2.414 116.973 114.554 0.009 0.000 2.848 94 T HA 0.419 4.767 4.350 -0.004 0.000 0.285 94 T C -0.102 174.680 174.700 0.136 0.000 0.995 94 T CA -0.644 61.485 62.100 0.048 0.000 0.970 94 T CB 1.207 70.066 68.868 -0.015 0.000 0.976 94 T HN 0.201 nan 8.240 nan 0.000 0.441 95 L N 3.230 124.563 121.223 0.184 0.000 2.341 95 L HA 0.542 4.879 4.340 -0.004 0.000 0.278 95 L C -0.173 176.808 176.870 0.184 0.000 1.005 95 L CA -0.661 54.296 54.840 0.195 0.000 0.818 95 L CB 1.818 43.971 42.059 0.157 0.000 1.259 95 L HN 0.521 nan 8.230 nan 0.000 0.418 96 Q N 3.395 123.305 119.800 0.184 0.000 2.377 96 Q HA 0.473 4.811 4.340 -0.004 0.000 0.271 96 Q C -1.103 175.032 176.000 0.225 0.000 1.077 96 Q CA -0.768 55.158 55.803 0.207 0.000 0.820 96 Q CB 3.027 31.874 28.738 0.182 0.000 1.347 96 Q HN 0.471 nan 8.270 nan 0.000 0.444 97 N N 2.393 121.256 118.700 0.273 0.000 2.287 97 N HA 0.426 5.163 4.740 -0.004 0.000 0.289 97 N C -1.838 173.866 175.510 0.324 0.000 1.066 97 N CA -0.377 52.819 53.050 0.244 0.000 0.841 97 N CB 1.985 40.559 38.487 0.146 0.000 1.599 97 N HN 0.543 nan 8.380 nan 0.000 0.476 98 M N 3.748 123.453 119.600 0.175 0.000 2.393 98 M HA 0.381 4.858 4.480 -0.004 0.000 0.299 98 M C -1.939 174.423 176.300 0.103 0.000 1.103 98 M CA -0.472 54.842 55.300 0.024 0.000 0.910 98 M CB 1.418 33.964 32.600 -0.091 0.000 1.659 98 M HN 0.645 nan 8.290 nan 0.000 0.445 99 Y N 1.775 122.109 120.300 0.056 0.000 2.588 99 Y HA 0.928 5.476 4.550 -0.004 0.000 0.343 99 Y C -0.523 175.528 175.900 0.250 0.000 1.065 99 Y CA -0.264 57.960 58.100 0.207 0.000 1.038 99 Y CB 1.324 39.976 38.460 0.320 0.000 1.297 99 Y HN 0.962 nan 8.280 nan 0.000 0.467 100 G N -0.447 108.711 108.800 0.596 0.000 2.345 100 G HA2 0.437 4.394 3.960 -0.004 0.000 0.285 100 G HA3 0.437 4.394 3.960 -0.004 0.000 0.285 100 G C -1.703 173.483 174.900 0.476 0.000 1.297 100 G CA -0.456 44.929 45.100 0.476 0.000 0.875 100 G HN 1.647 nan 8.290 nan 0.000 0.506 101 c N -0.916 117.900 118.600 0.359 0.000 2.797 101 c HA 0.856 5.424 4.570 -0.004 0.000 0.306 101 c C -1.339 172.912 174.090 0.268 0.000 1.207 101 c CA -1.260 55.249 56.329 0.301 0.000 1.507 101 c CB 1.571 44.197 42.510 0.193 0.000 2.028 101 c HN 0.695 nan 8.230 nan 0.000 0.475 102 D N 1.479 122.033 120.400 0.257 0.000 2.217 102 D HA 0.644 5.282 4.640 -0.004 0.000 0.243 102 D C -0.022 176.352 176.300 0.123 0.000 1.054 102 D CA -0.022 54.098 54.000 0.199 0.000 0.838 102 D CB 2.075 43.012 40.800 0.227 0.000 1.162 102 D HN 0.905 nan 8.370 nan 0.000 0.472 103 V N -0.814 119.166 119.914 0.110 0.000 3.001 103 V HA 0.975 5.093 4.120 -0.004 0.000 0.314 103 V C 0.519 176.654 176.094 0.068 0.000 1.099 103 V CA -0.802 61.545 62.300 0.080 0.000 0.989 103 V CB 1.625 33.495 31.823 0.079 0.000 1.040 103 V HN 0.462 nan 8.190 nan 0.000 0.434 104 G N 1.244 110.070 108.800 0.045 0.000 2.543 104 G HA2 0.563 4.521 3.960 -0.004 0.000 0.290 104 G HA3 0.563 4.521 3.960 -0.004 0.000 0.290 104 G C -1.792 173.137 174.900 0.048 0.000 1.310 104 G CA -1.083 44.034 45.100 0.029 0.000 1.025 104 G HN 0.654 nan 8.290 nan 0.000 0.502 105 P HA -0.043 nan 4.420 nan 0.000 0.221 105 P C 0.941 178.267 177.300 0.043 0.000 1.145 105 P CA 1.285 64.415 63.100 0.049 0.000 0.795 105 P CB 0.124 31.835 31.700 0.019 0.000 0.775 106 D N -1.734 118.681 120.400 0.023 0.000 2.349 106 D HA 0.072 4.709 4.640 -0.004 0.000 0.224 106 D C 1.435 177.738 176.300 0.005 0.000 1.029 106 D CA 0.613 54.618 54.000 0.009 0.000 0.879 106 D CB -1.127 39.673 40.800 0.001 0.000 0.906 106 D HN 0.202 nan 8.370 nan 0.000 0.528 107 G N 0.542 109.355 108.800 0.021 0.000 2.148 107 G HA2 -0.339 3.619 3.960 -0.004 0.000 0.254 107 G HA3 -0.339 3.619 3.960 -0.004 0.000 0.254 107 G C 0.133 175.033 174.900 0.000 0.000 0.981 107 G CA -0.039 45.067 45.100 0.010 0.000 0.670 107 G HN 0.448 nan 8.290 nan 0.000 0.528 108 R N -0.685 119.818 120.500 0.004 0.000 2.459 108 R HA 0.525 4.862 4.340 -0.004 0.000 0.281 108 R C 0.407 176.711 176.300 0.007 0.000 1.050 108 R CA -0.987 55.112 56.100 -0.002 0.000 1.055 108 R CB 1.143 31.439 30.300 -0.006 0.000 1.045 108 R HN 0.206 nan 8.270 nan 0.000 0.495 109 L N 3.319 124.543 121.223 0.001 0.000 2.584 109 L HA -0.049 4.288 4.340 -0.004 0.000 0.272 109 L C 0.530 177.402 176.870 0.002 0.000 1.195 109 L CA 0.845 55.689 54.840 0.007 0.000 0.920 109 L CB 0.272 42.328 42.059 -0.005 0.000 1.173 109 L HN 0.681 nan 8.230 nan 0.000 0.489 110 L N 4.099 125.330 121.223 0.013 0.000 2.286 110 L HA 0.300 4.637 4.340 -0.004 0.000 0.203 110 L C 0.821 177.675 176.870 -0.026 0.000 1.068 110 L CA 0.120 54.961 54.840 0.002 0.000 0.811 110 L CB 0.019 42.091 42.059 0.021 0.000 0.989 110 L HN 0.668 nan 8.230 nan 0.000 0.467 111 R N -0.459 120.021 120.500 -0.034 0.000 2.561 111 R HA 0.472 4.810 4.340 -0.004 0.000 0.266 111 R C -1.083 175.103 176.300 -0.189 0.000 1.091 111 R CA -0.371 55.635 56.100 -0.157 0.000 0.927 111 R CB 1.653 31.809 30.300 -0.240 0.000 1.240 111 R HN 0.012 nan 8.270 nan 0.000 0.449 112 G N 2.218 110.876 108.800 -0.236 0.000 2.410 112 G HA2 0.572 4.530 3.960 -0.004 0.000 0.330 112 G HA3 0.572 4.530 3.960 -0.004 0.000 0.330 112 G C -1.604 173.118 174.900 -0.297 0.000 1.142 112 G CA -0.331 44.701 45.100 -0.113 0.000 0.902 112 G HN 0.416 nan 8.290 nan 0.000 0.491 113 Y N -0.147 120.265 120.300 0.186 0.000 2.477 113 Y HA 0.528 5.076 4.550 -0.004 0.000 0.347 113 Y C -0.144 175.955 175.900 0.332 0.000 0.981 113 Y CA -0.936 57.288 58.100 0.208 0.000 1.033 113 Y CB 2.719 41.279 38.460 0.167 0.000 1.245 113 Y HN 0.591 nan 8.280 nan 0.000 0.455 114 H N 3.807 123.096 119.070 0.366 0.000 3.224 114 H HA 0.282 4.835 4.556 -0.004 0.000 0.331 114 H C -1.784 173.794 175.328 0.417 0.000 1.002 114 H CA -0.508 55.772 56.048 0.387 0.000 1.473 114 H CB 1.560 31.499 29.762 0.294 0.000 1.830 114 H HN 0.950 nan 8.280 nan 0.000 0.485 115 Q N 3.677 123.596 119.800 0.198 0.000 2.418 115 Q HA 0.476 4.813 4.340 -0.004 0.000 0.282 115 Q C -1.812 174.324 176.000 0.226 0.000 1.044 115 Q CA -1.070 54.912 55.803 0.300 0.000 0.813 115 Q CB 2.786 31.708 28.738 0.306 0.000 1.428 115 Q HN 0.351 nan 8.270 nan 0.000 0.402 116 D N 0.211 120.795 120.400 0.307 0.000 2.490 116 D HA 0.820 5.458 4.640 -0.004 0.000 0.232 116 D C -1.441 175.045 176.300 0.309 0.000 1.053 116 D CA -0.328 53.851 54.000 0.298 0.000 0.914 116 D CB 2.169 43.193 40.800 0.372 0.000 1.431 116 D HN 0.763 nan 8.370 nan 0.000 0.483 117 A N 0.921 123.900 122.820 0.266 0.000 2.515 117 A HA 0.599 4.917 4.320 -0.004 0.000 0.298 117 A C -1.988 175.746 177.584 0.249 0.000 1.059 117 A CA -0.652 51.544 52.037 0.264 0.000 0.698 117 A CB 1.164 20.280 19.000 0.195 0.000 1.289 117 A HN 0.462 nan 8.150 nan 0.000 0.404 118 Y N 1.399 121.752 120.300 0.089 0.000 2.350 118 Y HA 0.451 4.998 4.550 -0.004 0.000 0.338 118 Y C -0.169 175.730 175.900 -0.001 0.000 0.961 118 Y CA -0.914 57.176 58.100 -0.016 0.000 1.100 118 Y CB 1.161 39.556 38.460 -0.108 0.000 1.179 118 Y HN 0.884 nan 8.280 nan 0.000 0.454 119 D N 4.464 124.629 120.400 -0.392 0.000 2.708 119 D HA -0.190 4.448 4.640 -0.004 0.000 0.236 119 D C 1.190 177.411 176.300 -0.131 0.000 1.146 119 D CA 1.954 55.749 54.000 -0.342 0.000 0.662 119 D CB -1.154 39.332 40.800 -0.524 0.000 1.059 119 D HN 1.247 nan 8.370 nan 0.000 0.428 120 G N -0.324 108.453 108.800 -0.037 0.000 2.179 120 G HA2 -0.357 3.600 3.960 -0.004 0.000 0.260 120 G HA3 -0.357 3.600 3.960 -0.004 0.000 0.260 120 G C 0.243 175.170 174.900 0.045 0.000 0.977 120 G CA 0.981 46.088 45.100 0.011 0.000 0.641 120 G HN 0.778 nan 8.290 nan 0.000 0.533 121 K N 0.251 120.693 120.400 0.070 0.000 2.328 121 K HA 0.598 4.916 4.320 -0.004 0.000 0.246 121 K C -1.024 175.684 176.600 0.179 0.000 0.955 121 K CA -0.968 55.383 56.287 0.108 0.000 0.817 121 K CB 1.697 34.252 32.500 0.092 0.000 1.208 121 K HN -0.118 nan 8.250 nan 0.000 0.432 122 D N 1.833 122.336 120.400 0.171 0.000 2.583 122 D HA -0.082 4.555 4.640 -0.004 0.000 0.232 122 D C -0.159 176.301 176.300 0.267 0.000 1.128 122 D CA 0.563 54.685 54.000 0.204 0.000 0.859 122 D CB 0.237 41.130 40.800 0.155 0.000 1.169 122 D HN 0.570 nan 8.370 nan 0.000 0.481 123 Y N 2.701 123.099 120.300 0.163 0.000 2.763 123 Y HA 0.406 4.954 4.550 -0.004 0.000 0.230 123 Y C 0.205 176.170 175.900 0.109 0.000 1.030 123 Y CA 0.039 58.230 58.100 0.152 0.000 1.462 123 Y CB 0.525 39.081 38.460 0.161 0.000 1.299 123 Y HN 0.415 nan 8.280 nan 0.000 0.491 124 I N 0.888 121.572 120.570 0.190 0.000 2.722 124 I HA 0.663 4.831 4.170 -0.004 0.000 0.295 124 I C -1.748 174.601 176.117 0.387 0.000 1.161 124 I CA -1.053 60.328 61.300 0.135 0.000 1.032 124 I CB 2.003 39.940 38.000 -0.105 0.000 1.244 124 I HN 0.241 nan 8.210 nan 0.000 0.421 125 A N 6.604 129.699 122.820 0.458 0.000 2.374 125 A HA 0.624 4.942 4.320 -0.004 0.000 0.305 125 A C -1.462 176.460 177.584 0.563 0.000 1.053 125 A CA -0.542 51.793 52.037 0.496 0.000 0.726 125 A CB 1.551 20.738 19.000 0.310 0.000 1.229 125 A HN 0.644 nan 8.150 nan 0.000 0.431 126 L N 2.622 124.109 121.223 0.440 0.000 2.410 126 L HA 0.213 4.551 4.340 -0.004 0.000 0.273 126 L C 0.079 176.910 176.870 -0.064 0.000 1.144 126 L CA 0.078 54.834 54.840 -0.139 0.000 0.863 126 L CB -0.105 41.805 42.059 -0.248 0.000 1.140 126 L HN 0.702 nan 8.230 nan 0.000 0.463 127 N N 3.355 121.965 118.700 -0.150 0.000 2.371 127 N HA -0.044 4.694 4.740 -0.004 0.000 0.243 127 N C 0.787 176.227 175.510 -0.117 0.000 1.287 127 N CA -0.013 52.986 53.050 -0.083 0.000 0.911 127 N CB 0.432 38.875 38.487 -0.073 0.000 1.142 127 N HN 0.723 nan 8.380 nan 0.000 0.451 128 E N 0.350 120.495 120.200 -0.092 0.000 2.209 128 E HA -0.229 4.118 4.350 -0.004 0.000 0.196 128 E C 0.376 176.906 176.600 -0.116 0.000 0.993 128 E CA 1.237 57.564 56.400 -0.121 0.000 0.819 128 E CB 0.048 29.691 29.700 -0.095 0.000 0.745 128 E HN 0.587 nan 8.360 nan 0.000 0.477 129 D N 0.447 120.786 120.400 -0.102 0.000 2.351 129 D HA -0.209 4.429 4.640 -0.004 0.000 0.216 129 D C 1.141 177.369 176.300 -0.120 0.000 0.968 129 D CA 0.719 54.661 54.000 -0.096 0.000 0.899 129 D CB -0.465 40.287 40.800 -0.080 0.000 0.907 129 D HN 0.434 nan 8.370 nan 0.000 0.514 130 L N -0.559 120.567 121.223 -0.161 0.000 4.001 130 L HA -0.262 4.075 4.340 -0.004 0.000 0.413 130 L C 0.762 177.500 176.870 -0.220 0.000 1.185 130 L CA 0.701 55.427 54.840 -0.191 0.000 0.963 130 L CB -2.681 39.302 42.059 -0.125 0.000 1.976 130 L HN 0.393 nan 8.230 nan 0.000 0.939 131 S N -3.257 112.303 115.700 -0.234 0.000 2.817 131 S HA 0.351 4.818 4.470 -0.004 0.000 0.262 131 S C 0.331 174.788 174.600 -0.238 0.000 1.051 131 S CA 0.276 58.357 58.200 -0.198 0.000 1.185 131 S CB 1.011 64.148 63.200 -0.105 0.000 1.152 131 S HN 0.536 nan 8.310 nan 0.000 0.653 132 S N -0.471 115.024 115.700 -0.343 0.000 2.618 132 S HA 0.814 5.282 4.470 -0.004 0.000 0.277 132 S C -1.803 172.562 174.600 -0.393 0.000 1.138 132 S CA -0.945 57.097 58.200 -0.262 0.000 0.844 132 S CB 0.623 63.778 63.200 -0.076 0.000 1.127 132 S HN 0.441 nan 8.310 nan 0.000 0.474 133 W N 0.323 121.661 121.300 0.064 0.000 2.761 133 W HA 0.602 5.260 4.660 -0.004 0.000 0.340 133 W C -0.536 176.013 176.519 0.050 0.000 1.072 133 W CA -0.582 56.813 57.345 0.082 0.000 1.215 133 W CB 2.327 31.844 29.460 0.094 0.000 1.420 133 W HN 0.605 nan 8.180 nan 0.000 0.519 134 T N 2.645 117.391 114.554 0.320 0.000 2.788 134 T HA 0.597 4.945 4.350 -0.004 0.000 0.296 134 T C -0.311 174.482 174.700 0.155 0.000 1.009 134 T CA -0.427 61.786 62.100 0.188 0.000 0.949 134 T CB 0.590 69.542 68.868 0.141 0.000 0.946 134 T HN 0.465 nan 8.240 nan 0.000 0.453 135 A N 2.249 125.103 122.820 0.058 0.000 2.260 135 A HA 0.746 5.064 4.320 -0.004 0.000 0.314 135 A C 1.274 178.811 177.584 -0.078 0.000 1.257 135 A CA -0.666 51.323 52.037 -0.080 0.000 0.871 135 A CB 0.568 19.468 19.000 -0.167 0.000 1.166 135 A HN 0.923 nan 8.150 nan 0.000 0.522 136 A N 2.259 125.022 122.820 -0.095 0.000 2.016 136 A HA 0.314 4.631 4.320 -0.004 0.000 0.217 136 A C 0.684 178.257 177.584 -0.019 0.000 1.162 136 A CA 1.649 53.675 52.037 -0.018 0.000 0.662 136 A CB -0.294 18.733 19.000 0.044 0.000 0.812 136 A HN 0.922 nan 8.150 nan 0.000 0.450 137 D N -4.543 115.810 120.400 -0.079 0.000 2.752 137 D HA 0.247 4.885 4.640 -0.004 0.000 0.313 137 D C 0.697 176.915 176.300 -0.137 0.000 1.225 137 D CA 0.313 54.284 54.000 -0.047 0.000 0.976 137 D CB -0.107 40.736 40.800 0.071 0.000 1.443 137 D HN -0.030 nan 8.370 nan 0.000 0.515 138 T N -3.095 111.380 114.554 -0.132 0.000 2.915 138 T HA 0.015 4.362 4.350 -0.004 0.000 0.269 138 T C 1.868 176.381 174.700 -0.312 0.000 1.071 138 T CA 1.403 63.385 62.100 -0.196 0.000 1.132 138 T CB -0.635 68.137 68.868 -0.160 0.000 0.878 138 T HN 0.562 nan 8.240 nan 0.000 0.479 139 A N 1.991 124.590 122.820 -0.369 0.000 1.873 139 A HA 0.389 4.707 4.320 -0.004 0.000 0.215 139 A C 2.818 180.159 177.584 -0.406 0.000 1.186 139 A CA 1.669 53.430 52.037 -0.462 0.000 0.616 139 A CB -1.401 17.255 19.000 -0.573 0.000 0.823 139 A HN 0.752 nan 8.150 nan 0.000 0.442 140 A N -0.907 121.592 122.820 -0.535 0.000 2.070 140 A HA -0.166 4.151 4.320 -0.004 0.000 0.220 140 A C 2.042 179.301 177.584 -0.543 0.000 1.159 140 A CA 1.493 52.998 52.037 -0.888 0.000 0.656 140 A CB -0.486 17.819 19.000 -1.158 0.000 0.800 140 A HN 0.675 nan 8.150 nan 0.000 0.453 141 Q N -0.571 118.993 119.800 -0.394 0.000 2.167 141 Q HA -0.090 4.248 4.340 -0.004 0.000 0.202 141 Q C 1.890 177.696 176.000 -0.324 0.000 0.970 141 Q CA 1.316 56.938 55.803 -0.301 0.000 0.855 141 Q CB -0.279 28.326 28.738 -0.221 0.000 0.911 141 Q HN 0.777 nan 8.270 nan 0.000 0.438 142 I N 0.105 120.432 120.570 -0.404 0.000 2.179 142 I HA -0.281 3.886 4.170 -0.004 0.000 0.242 142 I C 2.199 178.101 176.117 -0.358 0.000 1.088 142 I CA 1.264 62.312 61.300 -0.419 0.000 1.357 142 I CB -0.489 37.075 38.000 -0.726 0.000 1.051 142 I HN 0.168 nan 8.210 nan 0.000 0.409 143 T N -0.061 114.254 114.554 -0.399 0.000 2.720 143 T HA -0.293 4.054 4.350 -0.004 0.000 0.268 143 T C 1.853 176.113 174.700 -0.733 0.000 1.037 143 T CA 1.617 63.372 62.100 -0.574 0.000 1.144 143 T CB -0.325 68.164 68.868 -0.633 0.000 0.864 143 T HN 0.413 nan 8.240 nan 0.000 0.444 144 Q N 0.324 119.772 119.800 -0.588 0.000 2.096 144 Q HA -0.186 4.152 4.340 -0.004 0.000 0.204 144 Q C 2.438 178.286 176.000 -0.254 0.000 0.982 144 Q CA 1.201 56.713 55.803 -0.485 0.000 0.850 144 Q CB 0.050 28.612 28.738 -0.294 0.000 0.901 144 Q HN 0.191 nan 8.270 nan 0.000 0.422 145 R N 0.704 121.087 120.500 -0.197 0.000 2.081 145 R HA -0.072 4.265 4.340 -0.004 0.000 0.235 145 R C 2.123 178.395 176.300 -0.046 0.000 1.131 145 R CA 1.416 57.459 56.100 -0.094 0.000 0.960 145 R CB -0.406 29.832 30.300 -0.102 0.000 0.856 145 R HN 0.335 nan 8.270 nan 0.000 0.436 146 K N -0.839 119.516 120.400 -0.075 0.000 2.057 146 K HA -0.158 4.160 4.320 -0.004 0.000 0.207 146 K C 1.995 178.711 176.600 0.193 0.000 1.049 146 K CA 1.352 57.661 56.287 0.037 0.000 0.931 146 K CB -0.147 32.371 32.500 0.029 0.000 0.714 146 K HN 0.169 nan 8.250 nan 0.000 0.440 147 W N 1.547 122.750 121.300 -0.160 0.000 2.467 147 W HA -0.060 4.598 4.660 -0.004 0.000 0.275 147 W C 2.131 178.640 176.519 -0.016 0.000 1.239 147 W CA 0.597 57.844 57.345 -0.163 0.000 1.266 147 W CB -0.688 28.500 29.460 -0.453 0.000 1.112 147 W HN 0.227 nan 8.180 nan 0.000 0.576 148 E N 0.664 120.988 120.200 0.206 0.000 2.047 148 E HA -0.141 4.206 4.350 -0.004 0.000 0.191 148 E C 2.267 178.949 176.600 0.138 0.000 0.987 148 E CA 2.086 58.612 56.400 0.209 0.000 0.799 148 E CB -0.552 29.242 29.700 0.156 0.000 0.752 148 E HN -0.028 nan 8.360 nan 0.000 0.449 149 A N 0.756 123.635 122.820 0.099 0.000 1.908 149 A HA -0.080 4.238 4.320 -0.004 0.000 0.218 149 A C 2.328 179.951 177.584 0.064 0.000 1.181 149 A CA 2.051 54.129 52.037 0.067 0.000 0.627 149 A CB -0.904 18.126 19.000 0.051 0.000 0.818 149 A HN 0.416 nan 8.150 nan 0.000 0.445 150 A N -1.633 121.235 122.820 0.079 0.000 2.251 150 A HA 0.350 4.667 4.320 -0.004 0.000 0.209 150 A C 0.972 178.574 177.584 0.030 0.000 1.187 150 A CA 0.378 52.440 52.037 0.042 0.000 0.823 150 A CB -0.338 18.679 19.000 0.027 0.000 0.846 150 A HN 0.505 nan 8.150 nan 0.000 0.486 151 R N -1.611 118.932 120.500 0.071 0.000 3.416 151 R HA -0.163 4.174 4.340 -0.004 0.000 0.263 151 R C 0.661 176.991 176.300 0.050 0.000 1.053 151 R CA 0.430 56.574 56.100 0.072 0.000 0.705 151 R CB -2.571 27.750 30.300 0.034 0.000 1.124 151 R HN 0.310 nan 8.270 nan 0.000 0.444 152 V N -0.198 119.762 119.914 0.077 0.000 2.343 152 V HA -0.322 3.796 4.120 -0.004 0.000 0.247 152 V C 2.683 178.821 176.094 0.074 0.000 1.051 152 V CA 2.374 64.662 62.300 -0.019 0.000 1.036 152 V CB -0.527 31.169 31.823 -0.210 0.000 0.654 152 V HN 0.717 nan 8.190 nan 0.000 0.451 153 A N -0.043 122.920 122.820 0.238 0.000 1.908 153 A HA -0.272 4.046 4.320 -0.004 0.000 0.218 153 A C 2.114 179.654 177.584 -0.073 0.000 1.181 153 A CA 2.145 54.159 52.037 -0.038 0.000 0.627 153 A CB -0.514 18.367 19.000 -0.198 0.000 0.818 153 A HN 0.581 nan 8.150 nan 0.000 0.445 154 E N -0.129 120.059 120.200 -0.021 0.000 2.110 154 E HA -0.177 4.170 4.350 -0.004 0.000 0.193 154 E C 2.240 178.821 176.600 -0.031 0.000 0.988 154 E CA 1.484 57.867 56.400 -0.028 0.000 0.804 154 E CB -0.215 29.480 29.700 -0.009 0.000 0.745 154 E HN 0.757 nan 8.360 nan 0.000 0.458 155 Q N -0.137 119.639 119.800 -0.040 0.000 2.123 155 Q HA -0.045 4.293 4.340 -0.004 0.000 0.199 155 Q C 2.204 178.179 176.000 -0.041 0.000 0.966 155 Q CA 0.785 56.559 55.803 -0.048 0.000 0.845 155 Q CB -0.009 28.677 28.738 -0.086 0.000 0.907 155 Q HN 0.309 nan 8.270 nan 0.000 0.439 156 L N 0.247 121.421 121.223 -0.082 0.000 2.093 156 L HA -0.157 4.180 4.340 -0.004 0.000 0.208 156 L C 2.670 179.554 176.870 0.023 0.000 1.085 156 L CA 0.965 55.768 54.840 -0.061 0.000 0.755 156 L CB -0.389 41.572 42.059 -0.164 0.000 0.904 156 L HN 0.198 nan 8.230 nan 0.000 0.435 157 R N 0.542 121.025 120.500 -0.027 0.000 2.096 157 R HA -0.230 4.108 4.340 -0.004 0.000 0.240 157 R C 2.300 178.604 176.300 0.008 0.000 1.139 157 R CA 1.781 57.868 56.100 -0.020 0.000 0.952 157 R CB -0.294 29.978 30.300 -0.047 0.000 0.854 157 R HN 0.335 nan 8.270 nan 0.000 0.436 158 A N 0.021 122.851 122.820 0.017 0.000 1.902 158 A HA -0.225 4.093 4.320 -0.004 0.000 0.217 158 A C 2.043 179.658 177.584 0.052 0.000 1.181 158 A CA 1.435 53.488 52.037 0.026 0.000 0.623 158 A CB -0.922 18.093 19.000 0.026 0.000 0.818 158 A HN 0.656 nan 8.150 nan 0.000 0.443 159 Y N 0.498 120.792 120.300 -0.011 0.000 2.114 159 Y HA -0.171 4.376 4.550 -0.004 0.000 0.284 159 Y C 1.961 177.905 175.900 0.074 0.000 1.143 159 Y CA 2.029 60.142 58.100 0.022 0.000 1.135 159 Y CB -0.373 38.069 38.460 -0.031 0.000 0.980 159 Y HN 0.203 nan 8.280 nan 0.000 0.499 160 L N -0.034 121.182 121.223 -0.011 0.000 2.093 160 L HA -0.174 4.163 4.340 -0.004 0.000 0.208 160 L C 2.279 179.105 176.870 -0.073 0.000 1.085 160 L CA 1.705 56.528 54.840 -0.028 0.000 0.755 160 L CB -0.494 41.644 42.059 0.131 0.000 0.904 160 L HN 0.267 nan 8.230 nan 0.000 0.435 161 E N -0.446 119.723 120.200 -0.052 0.000 2.285 161 E HA -0.060 4.287 4.350 -0.004 0.000 0.194 161 E C 1.756 178.319 176.600 -0.062 0.000 0.997 161 E CA 0.683 57.055 56.400 -0.045 0.000 0.845 161 E CB 0.090 29.771 29.700 -0.032 0.000 0.782 161 E HN 0.552 nan 8.360 nan 0.000 0.491 162 G N 0.875 109.621 108.800 -0.089 0.000 2.529 162 G HA2 -0.078 3.879 3.960 -0.004 0.000 0.220 162 G HA3 -0.078 3.879 3.960 -0.004 0.000 0.220 162 G C 1.030 175.874 174.900 -0.092 0.000 1.976 162 G CA -0.124 44.932 45.100 -0.074 0.000 0.789 162 G HN 0.015 nan 8.290 nan 0.000 0.695 163 E N -0.443 119.700 120.200 -0.096 0.000 2.086 163 E HA -0.231 4.116 4.350 -0.004 0.000 0.200 163 E C 2.444 179.057 176.600 0.021 0.000 1.012 163 E CA 1.434 57.859 56.400 0.041 0.000 0.812 163 E CB -0.341 29.409 29.700 0.085 0.000 0.743 163 E HN 0.329 nan 8.360 nan 0.000 0.453 164 c N 0.252 118.631 118.600 -0.368 0.000 2.436 164 c HA -0.130 4.438 4.570 -0.004 0.000 0.277 164 c C 2.730 176.845 174.090 0.040 0.000 1.241 164 c CA 0.857 57.108 56.329 -0.130 0.000 1.721 164 c CB -0.784 41.618 42.510 -0.180 0.000 2.043 164 c HN 0.247 nan 8.230 nan 0.000 0.472 165 V N 1.130 121.031 119.914 -0.021 0.000 2.407 165 V HA -0.143 3.974 4.120 -0.004 0.000 0.248 165 V C 2.624 178.687 176.094 -0.051 0.000 1.055 165 V CA 2.129 64.421 62.300 -0.012 0.000 1.049 165 V CB -0.665 31.140 31.823 -0.030 0.000 0.662 165 V HN 0.552 nan 8.190 nan 0.000 0.455 166 E N -1.137 119.013 120.200 -0.085 0.000 2.072 166 E HA -0.178 4.170 4.350 -0.004 0.000 0.190 166 E C 1.988 178.399 176.600 -0.316 0.000 0.982 166 E CA 1.192 57.469 56.400 -0.205 0.000 0.803 166 E CB -0.334 29.210 29.700 -0.260 0.000 0.755 166 E HN 0.761 nan 8.360 nan 0.000 0.453 167 W N 1.038 122.213 121.300 -0.210 0.000 2.358 167 W HA -0.130 4.528 4.660 -0.004 0.000 0.303 167 W C 2.234 178.362 176.519 -0.652 0.000 1.208 167 W CA 0.393 57.476 57.345 -0.437 0.000 1.274 167 W CB -0.559 28.763 29.460 -0.230 0.000 1.138 167 W HN 0.107 nan 8.180 nan 0.000 0.515 168 L N 1.219 122.408 121.223 -0.055 0.000 2.012 168 L HA -0.193 4.144 4.340 -0.004 0.000 0.210 168 L C 2.531 179.316 176.870 -0.141 0.000 1.073 168 L CA 1.990 56.817 54.840 -0.022 0.000 0.748 168 L CB -1.071 41.031 42.059 0.071 0.000 0.891 168 L HN 0.004 nan 8.230 nan 0.000 0.431 169 R N -0.664 119.738 120.500 -0.163 0.000 2.083 169 R HA -0.208 4.129 4.340 -0.004 0.000 0.237 169 R C 2.579 178.744 176.300 -0.225 0.000 1.137 169 R CA 1.707 57.699 56.100 -0.180 0.000 0.951 169 R CB -0.367 29.835 30.300 -0.163 0.000 0.851 169 R HN 0.395 nan 8.270 nan 0.000 0.434 170 R N -0.380 119.935 120.500 -0.309 0.000 2.080 170 R HA -0.199 4.139 4.340 -0.004 0.000 0.236 170 R C 2.020 178.216 176.300 -0.174 0.000 1.137 170 R CA 1.958 57.880 56.100 -0.296 0.000 0.943 170 R CB -0.475 29.556 30.300 -0.449 0.000 0.846 170 R HN 0.279 nan 8.270 nan 0.000 0.431 171 Y N 1.124 121.355 120.300 -0.115 0.000 2.145 171 Y HA -0.177 4.371 4.550 -0.004 0.000 0.286 171 Y C 2.366 177.940 175.900 -0.544 0.000 1.145 171 Y CA 0.946 58.871 58.100 -0.292 0.000 1.148 171 Y CB -0.898 37.353 38.460 -0.349 0.000 0.981 171 Y HN 0.037 nan 8.280 nan 0.000 0.507 172 L N -0.281 120.764 121.223 -0.296 0.000 2.013 172 L HA -0.266 4.071 4.340 -0.004 0.000 0.212 172 L C 2.535 179.228 176.870 -0.296 0.000 1.073 172 L CA 2.003 56.618 54.840 -0.376 0.000 0.753 172 L CB -0.547 41.278 42.059 -0.390 0.000 0.890 172 L HN 0.157 nan 8.230 nan 0.000 0.432 173 E N 0.513 120.588 120.200 -0.209 0.000 2.047 173 E HA -0.188 4.160 4.350 -0.004 0.000 0.191 173 E C 1.932 178.463 176.600 -0.116 0.000 0.987 173 E CA 1.435 57.749 56.400 -0.144 0.000 0.799 173 E CB -0.080 29.552 29.700 -0.114 0.000 0.752 173 E HN 0.323 nan 8.360 nan 0.000 0.449 174 N N -0.179 118.465 118.700 -0.092 0.000 2.120 174 N HA -0.079 4.659 4.740 -0.004 0.000 0.188 174 N C 1.401 176.889 175.510 -0.037 0.000 1.024 174 N CA 1.520 54.569 53.050 -0.002 0.000 0.852 174 N CB -0.588 37.976 38.487 0.129 0.000 1.003 174 N HN 0.290 nan 8.380 nan 0.000 0.424 175 G N 0.852 109.470 108.800 -0.304 0.000 3.448 175 G HA2 -0.024 3.934 3.960 -0.004 0.000 0.261 175 G HA3 -0.024 3.934 3.960 -0.004 0.000 0.261 175 G C 1.226 175.935 174.900 -0.318 0.000 1.173 175 G CA -0.138 44.657 45.100 -0.508 0.000 0.835 175 G HN 0.420 nan 8.290 nan 0.000 0.534 176 K N 0.386 120.673 120.400 -0.188 0.000 2.152 176 K HA -0.077 4.241 4.320 -0.004 0.000 0.206 176 K C 1.475 178.040 176.600 -0.060 0.000 1.048 176 K CA 1.189 57.400 56.287 -0.128 0.000 0.933 176 K CB -0.019 32.427 32.500 -0.089 0.000 0.721 176 K HN 0.087 nan 8.250 nan 0.000 0.447 177 E N 0.758 120.941 120.200 -0.028 0.000 2.268 177 E HA -0.104 4.243 4.350 -0.004 0.000 0.195 177 E C 1.849 178.459 176.600 0.016 0.000 0.995 177 E CA 1.779 58.184 56.400 0.007 0.000 0.836 177 E CB 0.140 29.855 29.700 0.025 0.000 0.763 177 E HN 0.766 nan 8.360 nan 0.000 0.491 178 T N -2.761 111.794 114.554 0.002 0.000 3.058 178 T HA 0.159 4.506 4.350 -0.004 0.000 0.247 178 T C 2.134 176.817 174.700 -0.028 0.000 0.987 178 T CA -0.250 61.850 62.100 -0.001 0.000 1.062 178 T CB -0.461 68.432 68.868 0.042 0.000 1.048 178 T HN -0.010 nan 8.240 nan 0.000 0.468 179 L N 0.739 121.918 121.223 -0.073 0.000 2.141 179 L HA 0.095 4.433 4.340 -0.004 0.000 0.209 179 L C 2.243 179.182 176.870 0.115 0.000 1.094 179 L CA 1.248 56.077 54.840 -0.019 0.000 0.763 179 L CB -0.488 41.420 42.059 -0.252 0.000 0.908 179 L HN 0.340 nan 8.230 nan 0.000 0.437 180 Q N -0.354 119.478 119.800 0.054 0.000 2.157 180 Q HA 0.180 4.518 4.340 -0.004 0.000 0.229 180 Q C 0.089 176.158 176.000 0.115 0.000 0.827 180 Q CA -0.096 55.769 55.803 0.105 0.000 1.055 180 Q CB 0.856 29.607 28.738 0.021 0.000 1.157 180 Q HN 0.186 nan 8.270 nan 0.000 0.482 181 R N 1.250 121.831 120.500 0.134 0.000 2.415 181 R HA 0.478 4.815 4.340 -0.004 0.000 0.292 181 R C -1.112 175.315 176.300 0.212 0.000 1.295 181 R CA -0.222 55.959 56.100 0.134 0.000 1.137 181 R CB 0.825 31.180 30.300 0.091 0.000 1.135 181 R HN 0.097 nan 8.270 nan 0.000 0.560 182 A N 3.497 126.458 122.820 0.235 0.000 2.488 182 A HA 0.127 4.445 4.320 -0.004 0.000 0.249 182 A C -0.475 177.297 177.584 0.314 0.000 1.083 182 A CA 0.003 52.234 52.037 0.325 0.000 0.768 182 A CB 0.245 19.389 19.000 0.239 0.000 1.017 182 A HN 0.666 nan 8.150 nan 0.000 0.496 183 D N 4.747 125.383 120.400 0.394 0.000 2.359 183 D HA 0.339 4.976 4.640 -0.004 0.000 0.230 183 D C -2.357 174.108 176.300 0.275 0.000 1.118 183 D CA -1.015 53.160 54.000 0.292 0.000 0.844 183 D CB 1.139 42.102 40.800 0.272 0.000 1.059 183 D HN 0.327 nan 8.370 nan 0.000 0.493 184 P HA 0.143 nan 4.420 nan 0.000 0.272 184 P C -2.540 174.773 177.300 0.022 0.000 1.223 184 P CA -1.224 61.926 63.100 0.083 0.000 0.784 184 P CB -0.032 31.733 31.700 0.109 0.000 0.923 185 P HA 0.188 nan 4.420 nan 0.000 0.272 185 P C -0.508 176.851 177.300 0.099 0.000 1.223 185 P CA -0.005 63.136 63.100 0.068 0.000 0.784 185 P CB 0.570 32.213 31.700 -0.096 0.000 0.923 186 K N 1.034 121.529 120.400 0.159 0.000 2.258 186 K HA 0.421 4.738 4.320 -0.004 0.000 0.284 186 K C 0.404 177.124 176.600 0.200 0.000 1.051 186 K CA -0.220 56.152 56.287 0.142 0.000 0.923 186 K CB 0.535 33.109 32.500 0.123 0.000 1.046 186 K HN 0.495 nan 8.250 nan 0.000 0.474 187 T N 0.320 114.983 114.554 0.181 0.000 2.887 187 T HA 0.523 4.870 4.350 -0.004 0.000 0.288 187 T C -0.740 174.143 174.700 0.306 0.000 1.021 187 T CA -0.961 61.275 62.100 0.226 0.000 1.000 187 T CB 1.327 70.261 68.868 0.110 0.000 1.034 187 T HN 0.780 nan 8.240 nan 0.000 0.467 188 H N -0.570 118.613 119.070 0.187 0.000 3.014 188 H HA 0.647 5.201 4.556 -0.004 0.000 0.337 188 H C -2.131 173.377 175.328 0.301 0.000 1.320 188 H CA -1.048 55.111 56.048 0.185 0.000 1.128 188 H CB 1.084 30.917 29.762 0.118 0.000 1.862 188 H HN 0.569 nan 8.280 nan 0.000 0.536 189 V N 2.193 122.253 119.914 0.244 0.000 2.448 189 V HA 0.422 4.540 4.120 -0.004 0.000 0.295 189 V C 0.398 176.688 176.094 0.327 0.000 1.025 189 V CA -0.255 62.210 62.300 0.275 0.000 0.859 189 V CB 1.443 33.486 31.823 0.366 0.000 0.988 189 V HN 1.033 nan 8.190 nan 0.000 0.431 190 T N 0.672 115.353 114.554 0.212 0.000 2.940 190 T HA 0.562 4.910 4.350 -0.004 0.000 0.288 190 T C -0.701 173.843 174.700 -0.261 0.000 1.033 190 T CA -0.638 61.497 62.100 0.059 0.000 1.033 190 T CB 1.895 70.780 68.868 0.029 0.000 1.079 190 T HN 0.725 nan 8.240 nan 0.000 0.496 191 H N 0.743 119.465 119.070 -0.580 0.000 2.589 191 H HA 0.368 4.922 4.556 -0.004 0.000 0.351 191 H C -1.399 173.534 175.328 -0.658 0.000 1.074 191 H CA -0.519 55.053 56.048 -0.794 0.000 1.203 191 H CB 1.255 30.261 29.762 -1.259 0.000 1.558 191 H HN 0.928 nan 8.280 nan 0.000 0.522 192 H N 5.132 123.841 119.070 -0.602 0.000 3.177 192 H HA 0.232 4.785 4.556 -0.004 0.000 0.314 192 H C -2.508 172.558 175.328 -0.438 0.000 1.059 192 H CA -1.901 53.927 56.048 -0.366 0.000 1.515 192 H CB 1.599 31.213 29.762 -0.247 0.000 1.672 192 H HN 0.464 nan 8.280 nan 0.000 0.514 193 P HA -0.019 nan 4.420 nan 0.000 0.262 193 P C 0.355 177.564 177.300 -0.151 0.000 1.182 193 P CA 0.521 63.508 63.100 -0.188 0.000 0.761 193 P CB 1.043 32.699 31.700 -0.073 0.000 0.795 194 I N 0.526 120.991 120.570 -0.175 0.000 2.927 194 I HA -0.012 4.155 4.170 -0.004 0.000 0.268 194 I C 1.169 177.186 176.117 -0.167 0.000 1.153 194 I CA 0.839 62.048 61.300 -0.152 0.000 1.459 194 I CB 0.095 38.007 38.000 -0.146 0.000 1.149 194 I HN 0.414 nan 8.210 nan 0.000 0.443 195 S N -1.530 114.033 115.700 -0.228 0.000 2.880 195 S HA 0.256 4.723 4.470 -0.004 0.000 0.308 195 S C 0.148 174.583 174.600 -0.275 0.000 1.195 195 S CA -0.612 57.406 58.200 -0.304 0.000 0.866 195 S CB 1.511 64.374 63.200 -0.562 0.000 1.254 195 S HN -0.035 nan 8.310 nan 0.000 0.571 196 D N 0.237 120.462 120.400 -0.291 0.000 2.312 196 D HA -0.017 4.621 4.640 -0.004 0.000 0.211 196 D C 1.400 177.651 176.300 -0.082 0.000 0.964 196 D CA 1.347 55.266 54.000 -0.135 0.000 0.877 196 D CB -0.149 40.618 40.800 -0.055 0.000 0.924 196 D HN 0.746 nan 8.370 nan 0.000 0.515 197 H N -1.871 117.189 119.070 -0.017 0.000 2.874 197 H HA 0.265 4.818 4.556 -0.004 0.000 0.264 197 H C 0.125 175.433 175.328 -0.034 0.000 1.007 197 H CA -0.214 55.825 56.048 -0.016 0.000 1.207 197 H CB 0.814 30.569 29.762 -0.012 0.000 1.487 197 H HN 0.169 nan 8.280 nan 0.000 0.505 198 E N 1.166 121.339 120.200 -0.045 0.000 2.449 198 E HA 0.745 5.092 4.350 -0.004 0.000 0.278 198 E C -1.643 174.852 176.600 -0.175 0.000 0.992 198 E CA -1.425 54.942 56.400 -0.056 0.000 0.807 198 E CB 2.528 32.235 29.700 0.011 0.000 1.350 198 E HN 0.175 nan 8.360 nan 0.000 0.462 199 A N 0.649 123.314 122.820 -0.257 0.000 2.594 199 A HA 0.591 4.909 4.320 -0.004 0.000 0.295 199 A C -1.000 176.299 177.584 -0.475 0.000 1.071 199 A CA -0.705 51.071 52.037 -0.435 0.000 0.685 199 A CB 2.023 20.590 19.000 -0.721 0.000 1.285 199 A HN 0.449 nan 8.150 nan 0.000 0.405 200 T N 1.940 116.210 114.554 -0.474 0.000 2.806 200 T HA 0.548 4.896 4.350 -0.004 0.000 0.290 200 T C -0.320 174.052 174.700 -0.546 0.000 0.966 200 T CA 0.074 61.920 62.100 -0.423 0.000 1.060 200 T CB 0.100 68.823 68.868 -0.242 0.000 0.927 200 T HN 0.406 nan 8.240 nan 0.000 0.485 201 L N 3.759 124.636 121.223 -0.577 0.000 2.296 201 L HA 0.594 4.932 4.340 -0.004 0.000 0.286 201 L C 0.382 177.074 176.870 -0.296 0.000 1.023 201 L CA -0.734 53.804 54.840 -0.504 0.000 0.812 201 L CB 1.348 42.977 42.059 -0.716 0.000 1.223 201 L HN 0.398 nan 8.230 nan 0.000 0.421 202 R N 2.664 123.106 120.500 -0.098 0.000 2.393 202 R HA 0.423 4.761 4.340 -0.004 0.000 0.315 202 R C -1.278 175.075 176.300 0.089 0.000 0.952 202 R CA -0.454 55.604 56.100 -0.069 0.000 0.842 202 R CB 1.608 31.653 30.300 -0.425 0.000 1.163 202 R HN 0.709 nan 8.270 nan 0.000 0.450 203 c N 6.574 125.312 118.600 0.230 0.000 2.285 203 c HA 0.517 5.085 4.570 -0.004 0.000 0.335 203 c C -0.884 173.168 174.090 -0.064 0.000 1.267 203 c CA -0.624 55.737 56.329 0.053 0.000 1.762 203 c CB -0.662 41.715 42.510 -0.221 0.000 2.365 203 c HN 0.869 nan 8.230 nan 0.000 0.527 204 W N 4.323 125.597 121.300 -0.043 0.000 2.469 204 W HA 0.611 5.268 4.660 -0.004 0.000 0.320 204 W C -0.018 176.557 176.519 0.092 0.000 1.086 204 W CA -0.435 56.933 57.345 0.038 0.000 1.211 204 W CB 1.394 30.762 29.460 -0.154 0.000 1.298 204 W HN 0.890 nan 8.180 nan 0.000 0.525 205 A N 4.542 127.624 122.820 0.436 0.000 2.332 205 A HA 0.843 5.160 4.320 -0.004 0.000 0.300 205 A C -1.413 176.531 177.584 0.600 0.000 1.153 205 A CA -0.581 51.670 52.037 0.357 0.000 0.764 205 A CB 0.523 19.566 19.000 0.073 0.000 1.174 205 A HN 0.683 nan 8.150 nan 0.000 0.467 206 L N 1.321 122.846 121.223 0.503 0.000 2.354 206 L HA 0.730 5.068 4.340 -0.004 0.000 0.264 206 L C 1.137 178.191 176.870 0.307 0.000 1.008 206 L CA -0.356 54.721 54.840 0.396 0.000 0.819 206 L CB 2.097 44.325 42.059 0.281 0.000 1.339 206 L HN 1.232 nan 8.230 nan 0.000 0.420 207 G N 1.845 110.725 108.800 0.134 0.000 2.273 207 G HA2 -0.296 3.661 3.960 -0.004 0.000 0.280 207 G HA3 -0.296 3.661 3.960 -0.004 0.000 0.280 207 G C -0.364 174.623 174.900 0.146 0.000 1.047 207 G CA 0.581 45.727 45.100 0.077 0.000 0.869 207 G HN 0.551 nan 8.290 nan 0.000 0.502 208 F N -1.586 118.444 119.950 0.133 0.000 2.432 208 F HA 0.872 5.397 4.527 -0.004 0.000 0.329 208 F C -0.260 175.753 175.800 0.355 0.000 1.076 208 F CA -2.608 55.444 58.000 0.087 0.000 1.018 208 F CB 1.364 40.224 39.000 -0.233 0.000 1.201 208 F HN 0.178 nan 8.300 nan 0.000 0.489 209 Y N 3.034 123.625 120.300 0.485 0.000 2.436 209 Y HA 0.463 5.011 4.550 -0.004 0.000 0.327 209 Y C -2.912 173.311 175.900 0.539 0.000 1.138 209 Y CA -2.311 56.093 58.100 0.508 0.000 1.042 209 Y CB 2.267 40.925 38.460 0.330 0.000 1.302 209 Y HN 0.532 nan 8.280 nan 0.000 0.439 210 P HA 0.197 nan 4.420 nan 0.000 0.286 210 P C -0.107 177.151 177.300 -0.071 0.000 1.293 210 P CA 0.448 63.108 63.100 -0.732 0.000 0.770 210 P CB 0.951 32.304 31.700 -0.579 0.000 1.206 211 A N -0.898 121.672 122.820 -0.416 0.000 2.014 211 A HA -0.093 4.225 4.320 -0.004 0.000 0.218 211 A C 1.142 178.693 177.584 -0.056 0.000 1.163 211 A CA 0.957 52.658 52.037 -0.560 0.000 0.652 211 A CB -1.125 17.065 19.000 -1.349 0.000 0.808 211 A HN 0.611 nan 8.150 nan 0.000 0.449 212 E N 0.034 120.167 120.200 -0.112 0.000 2.493 212 E HA 0.364 4.712 4.350 -0.004 0.000 0.255 212 E C -0.564 176.030 176.600 -0.010 0.000 0.999 212 E CA 0.440 56.791 56.400 -0.081 0.000 0.934 212 E CB -0.052 29.565 29.700 -0.138 0.000 0.940 212 E HN 0.411 nan 8.360 nan 0.000 0.473 213 I N 3.189 123.738 120.570 -0.034 0.000 2.918 213 I HA 0.343 4.510 4.170 -0.004 0.000 0.301 213 I C -1.334 174.728 176.117 -0.092 0.000 1.312 213 I CA -0.435 60.810 61.300 -0.091 0.000 1.007 213 I CB 2.328 40.121 38.000 -0.344 0.000 1.281 213 I HN 0.478 nan 8.210 nan 0.000 0.440 214 T N 6.836 121.334 114.554 -0.093 0.000 2.809 214 T HA 0.595 4.943 4.350 -0.004 0.000 0.284 214 T C -0.989 173.660 174.700 -0.085 0.000 0.992 214 T CA -0.342 61.714 62.100 -0.074 0.000 0.957 214 T CB 1.301 70.137 68.868 -0.054 0.000 0.942 214 T HN 0.233 nan 8.240 nan 0.000 0.439 215 L N 3.599 124.774 121.223 -0.080 0.000 2.372 215 L HA 0.617 4.955 4.340 -0.004 0.000 0.274 215 L C -0.346 176.482 176.870 -0.071 0.000 0.988 215 L CA 0.001 54.782 54.840 -0.098 0.000 0.833 215 L CB 1.781 43.784 42.059 -0.093 0.000 1.236 215 L HN 0.698 nan 8.230 nan 0.000 0.410 216 T N 1.898 116.401 114.554 -0.085 0.000 2.916 216 T HA 0.396 4.744 4.350 -0.004 0.000 0.298 216 T C -1.178 173.501 174.700 -0.034 0.000 1.031 216 T CA -0.443 61.652 62.100 -0.008 0.000 0.993 216 T CB 0.956 69.832 68.868 0.014 0.000 1.045 216 T HN 0.307 nan 8.240 nan 0.000 0.454 217 W N 2.123 123.500 121.300 0.129 0.000 2.417 217 W HA 0.522 5.179 4.660 -0.004 0.000 0.317 217 W C 0.453 177.079 176.519 0.179 0.000 1.121 217 W CA -0.532 56.922 57.345 0.183 0.000 1.208 217 W CB 0.996 30.560 29.460 0.173 0.000 1.253 217 W HN 0.435 nan 8.180 nan 0.000 0.533 218 Q N 2.754 122.857 119.800 0.504 0.000 2.342 218 Q HA 0.477 4.815 4.340 -0.004 0.000 0.267 218 Q C -0.613 175.516 176.000 0.216 0.000 1.038 218 Q CA -1.235 54.741 55.803 0.288 0.000 0.832 218 Q CB 2.812 31.667 28.738 0.195 0.000 1.323 218 Q HN 0.372 nan 8.270 nan 0.000 0.448 219 R N 1.906 122.410 120.500 0.007 0.000 2.387 219 R HA 0.135 4.472 4.340 -0.004 0.000 0.314 219 R C -0.971 175.241 176.300 -0.146 0.000 0.958 219 R CA -0.198 55.731 56.100 -0.285 0.000 0.846 219 R CB 0.713 30.738 30.300 -0.457 0.000 1.147 219 R HN 0.659 nan 8.270 nan 0.000 0.447 220 D N 3.582 123.900 120.400 -0.138 0.000 2.701 220 D HA -0.193 4.445 4.640 -0.004 0.000 0.235 220 D C 0.721 177.011 176.300 -0.017 0.000 1.155 220 D CA 1.853 55.818 54.000 -0.058 0.000 0.649 220 D CB -0.998 39.764 40.800 -0.063 0.000 1.050 220 D HN 1.074 nan 8.370 nan 0.000 0.425 221 G N -0.334 108.475 108.800 0.016 0.000 2.168 221 G HA2 -0.348 3.610 3.960 -0.004 0.000 0.263 221 G HA3 -0.348 3.610 3.960 -0.004 0.000 0.263 221 G C 0.022 174.912 174.900 -0.017 0.000 0.977 221 G CA 0.725 45.836 45.100 0.018 0.000 0.659 221 G HN 0.519 nan 8.290 nan 0.000 0.533 222 E N 0.760 120.953 120.200 -0.011 0.000 2.171 222 E HA 0.456 4.803 4.350 -0.004 0.000 0.271 222 E C -0.960 175.647 176.600 0.011 0.000 0.916 222 E CA -1.054 55.338 56.400 -0.013 0.000 0.774 222 E CB 1.143 30.837 29.700 -0.011 0.000 1.128 222 E HN 0.163 nan 8.360 nan 0.000 0.403 223 D N 2.624 123.025 120.400 0.001 0.000 2.493 223 D HA -0.034 4.604 4.640 -0.004 0.000 0.240 223 D C -0.050 176.291 176.300 0.069 0.000 1.142 223 D CA 0.525 54.545 54.000 0.034 0.000 0.872 223 D CB 0.581 41.384 40.800 0.006 0.000 1.173 223 D HN 0.217 nan 8.370 nan 0.000 0.467 224 Q N 1.972 121.848 119.800 0.126 0.000 2.819 224 Q HA 0.105 4.443 4.340 -0.004 0.000 0.392 224 Q C 0.749 176.819 176.000 0.117 0.000 1.088 224 Q CA -0.126 55.758 55.803 0.134 0.000 1.062 224 Q CB 0.350 29.214 28.738 0.209 0.000 1.369 224 Q HN 0.440 nan 8.270 nan 0.000 0.434 225 T N -0.304 114.297 114.554 0.078 0.000 2.708 225 T HA -0.221 4.127 4.350 -0.004 0.000 0.266 225 T C 1.730 176.462 174.700 0.053 0.000 1.037 225 T CA 1.375 63.513 62.100 0.062 0.000 1.146 225 T CB 0.170 69.060 68.868 0.037 0.000 0.865 225 T HN 0.248 nan 8.240 nan 0.000 0.435 226 Q N 1.300 121.127 119.800 0.044 0.000 2.096 226 Q HA -0.135 4.202 4.340 -0.004 0.000 0.204 226 Q C 1.445 177.465 176.000 0.034 0.000 0.982 226 Q CA 1.631 57.454 55.803 0.033 0.000 0.850 226 Q CB -0.444 28.310 28.738 0.027 0.000 0.901 226 Q HN 0.348 nan 8.270 nan 0.000 0.422 227 D N -1.021 119.407 120.400 0.046 0.000 2.339 227 D HA 0.072 4.710 4.640 -0.004 0.000 0.217 227 D C -0.562 175.756 176.300 0.030 0.000 1.050 227 D CA 0.248 54.267 54.000 0.032 0.000 0.856 227 D CB 0.297 41.118 40.800 0.035 0.000 0.922 227 D HN 0.081 nan 8.370 nan 0.000 0.518 228 T N 0.832 115.426 114.554 0.067 0.000 2.743 228 T HA 0.143 4.490 4.350 -0.004 0.000 0.293 228 T C 0.045 174.793 174.700 0.080 0.000 0.945 228 T CA -0.461 61.702 62.100 0.104 0.000 1.030 228 T CB 1.546 70.526 68.868 0.185 0.000 0.912 228 T HN -0.010 nan 8.240 nan 0.000 0.483 229 E N 3.402 123.657 120.200 0.092 0.000 2.194 229 E HA 0.370 4.718 4.350 -0.004 0.000 0.284 229 E C -1.184 175.440 176.600 0.040 0.000 1.035 229 E CA -0.673 55.771 56.400 0.073 0.000 0.836 229 E CB 0.500 30.277 29.700 0.128 0.000 1.070 229 E HN 0.323 nan 8.360 nan 0.000 0.401 230 L N 6.619 127.787 121.223 -0.091 0.000 2.372 230 L HA 0.292 4.629 4.340 -0.004 0.000 0.274 230 L C -0.841 175.820 176.870 -0.349 0.000 0.988 230 L CA -0.852 53.876 54.840 -0.186 0.000 0.833 230 L CB 1.596 43.608 42.059 -0.078 0.000 1.236 230 L HN 0.425 nan 8.230 nan 0.000 0.410 231 V N 1.542 121.063 119.914 -0.654 0.000 2.834 231 V HA 0.444 4.561 4.120 -0.004 0.000 0.301 231 V C 0.412 176.310 176.094 -0.327 0.000 1.066 231 V CA -0.748 61.192 62.300 -0.600 0.000 1.052 231 V CB 1.200 32.443 31.823 -0.966 0.000 1.021 231 V HN 0.911 nan 8.190 nan 0.000 0.480 232 E N 2.048 122.122 120.200 -0.211 0.000 2.452 232 E HA 0.053 4.401 4.350 -0.004 0.000 0.261 232 E C -0.013 176.543 176.600 -0.074 0.000 0.987 232 E CA -0.170 56.161 56.400 -0.115 0.000 0.926 232 E CB 0.478 30.131 29.700 -0.078 0.000 0.934 232 E HN 0.908 nan 8.360 nan 0.000 0.452 233 T N 5.274 119.819 114.554 -0.015 0.000 2.933 233 T HA 0.015 4.363 4.350 -0.004 0.000 0.306 233 T C 0.140 174.905 174.700 0.107 0.000 1.045 233 T CA 0.364 62.513 62.100 0.081 0.000 1.143 233 T CB 0.087 69.007 68.868 0.086 0.000 1.003 233 T HN 0.461 nan 8.240 nan 0.000 0.540 234 R N 3.040 123.647 120.500 0.178 0.000 2.686 234 R HA 0.559 4.896 4.340 -0.004 0.000 0.283 234 R C -3.281 173.145 176.300 0.210 0.000 0.978 234 R CA -2.474 53.728 56.100 0.171 0.000 0.897 234 R CB 1.521 31.879 30.300 0.098 0.000 1.192 234 R HN 0.272 nan 8.270 nan 0.000 0.457 235 P HA 0.080 nan 4.420 nan 0.000 0.276 235 P C -0.029 177.182 177.300 -0.150 0.000 1.230 235 P CA -0.141 62.851 63.100 -0.180 0.000 0.776 235 P CB 1.663 33.287 31.700 -0.128 0.000 0.888 236 A N 3.210 125.885 122.820 -0.242 0.000 2.067 236 A HA 0.282 4.599 4.320 -0.004 0.000 0.217 236 A C 1.659 179.175 177.584 -0.115 0.000 1.156 236 A CA 1.289 53.249 52.037 -0.130 0.000 0.683 236 A CB -1.221 17.700 19.000 -0.132 0.000 0.808 236 A HN 0.695 nan 8.150 nan 0.000 0.455 237 G N -0.095 108.608 108.800 -0.162 0.000 2.176 237 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.232 237 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.232 237 G C 0.102 174.936 174.900 -0.109 0.000 0.986 237 G CA 0.713 45.744 45.100 -0.114 0.000 0.643 237 G HN 0.875 nan 8.290 nan 0.000 0.522 238 D N -0.754 119.567 120.400 -0.132 0.000 2.623 238 D HA 0.332 4.970 4.640 -0.004 0.000 0.252 238 D C 1.241 177.467 176.300 -0.122 0.000 1.294 238 D CA -0.191 53.746 54.000 -0.104 0.000 0.824 238 D CB -0.214 40.540 40.800 -0.077 0.000 1.070 238 D HN 0.506 nan 8.370 nan 0.000 0.487 239 R N -1.274 119.124 120.500 -0.171 0.000 3.653 239 R HA -0.146 4.192 4.340 -0.004 0.000 0.485 239 R C 0.317 176.484 176.300 -0.221 0.000 0.840 239 R CA 1.509 57.508 56.100 -0.168 0.000 1.409 239 R CB -2.659 27.582 30.300 -0.099 0.000 2.089 239 R HN 0.537 nan 8.270 nan 0.000 0.482 240 T N -1.923 112.467 114.554 -0.274 0.000 2.897 240 T HA 0.736 5.084 4.350 -0.004 0.000 0.278 240 T C 0.071 174.375 174.700 -0.659 0.000 0.981 240 T CA -0.632 61.327 62.100 -0.235 0.000 0.973 240 T CB 1.265 70.086 68.868 -0.079 0.000 1.092 240 T HN 0.081 nan 8.240 nan 0.000 0.543 241 F N -0.429 119.259 119.950 -0.437 0.000 2.631 241 F HA 0.623 5.148 4.527 -0.004 0.000 0.328 241 F C 0.378 175.649 175.800 -0.882 0.000 1.067 241 F CA -1.005 56.590 58.000 -0.675 0.000 0.969 241 F CB 2.356 40.891 39.000 -0.774 0.000 1.332 241 F HN 0.553 nan 8.300 nan 0.000 0.490 242 Q N 1.062 120.759 119.800 -0.172 0.000 2.389 242 Q HA 0.596 4.933 4.340 -0.004 0.000 0.277 242 Q C -1.450 174.782 176.000 0.388 0.000 1.082 242 Q CA -1.243 54.676 55.803 0.193 0.000 0.810 242 Q CB 3.750 32.629 28.738 0.236 0.000 1.374 242 Q HN 0.529 nan 8.270 nan 0.000 0.422 243 K N 1.668 122.375 120.400 0.512 0.000 2.568 243 K HA 0.494 4.812 4.320 -0.004 0.000 0.273 243 K C -1.946 174.794 176.600 0.234 0.000 0.951 243 K CA -0.599 55.848 56.287 0.266 0.000 0.854 243 K CB 1.878 34.531 32.500 0.255 0.000 1.424 243 K HN 0.737 nan 8.250 nan 0.000 0.427 244 W N 0.960 122.218 121.300 -0.069 0.000 3.029 244 W HA 0.835 5.492 4.660 -0.004 0.000 0.339 244 W C -1.888 174.530 176.519 -0.168 0.000 1.198 244 W CA -1.127 56.056 57.345 -0.271 0.000 1.148 244 W CB 1.364 30.331 29.460 -0.822 0.000 1.451 244 W HN 0.680 nan 8.180 nan 0.000 0.564 245 A N 1.227 124.258 122.820 0.352 0.000 2.422 245 A HA 0.864 5.182 4.320 -0.004 0.000 0.302 245 A C -1.477 176.483 177.584 0.626 0.000 1.041 245 A CA -0.526 51.755 52.037 0.407 0.000 0.708 245 A CB 1.330 20.482 19.000 0.252 0.000 1.257 245 A HN 1.331 nan 8.150 nan 0.000 0.414 246 A N 1.207 124.321 122.820 0.490 0.000 2.414 246 A HA 0.838 5.156 4.320 -0.004 0.000 0.306 246 A C -0.446 177.065 177.584 -0.122 0.000 1.054 246 A CA -0.193 51.937 52.037 0.155 0.000 0.724 246 A CB 1.411 20.458 19.000 0.078 0.000 1.267 246 A HN 2.195 nan 8.150 nan 0.000 0.418 247 V N -0.369 119.214 119.914 -0.552 0.000 2.914 247 V HA 0.843 4.961 4.120 -0.004 0.000 0.314 247 V C -0.480 175.300 176.094 -0.523 0.000 1.084 247 V CA -0.878 61.098 62.300 -0.540 0.000 0.963 247 V CB 1.444 32.811 31.823 -0.760 0.000 1.025 247 V HN 0.678 nan 8.190 nan 0.000 0.432 248 V N 4.066 123.762 119.914 -0.362 0.000 2.383 248 V HA 0.660 4.777 4.120 -0.004 0.000 0.275 248 V C 0.234 176.115 176.094 -0.355 0.000 1.036 248 V CA -0.072 62.031 62.300 -0.327 0.000 0.889 248 V CB 1.188 32.899 31.823 -0.188 0.000 0.985 248 V HN 1.099 nan 8.190 nan 0.000 0.459 249 V N 3.750 123.417 119.914 -0.411 0.000 2.914 249 V HA 0.772 4.890 4.120 -0.004 0.000 0.314 249 V C -2.874 173.125 176.094 -0.160 0.000 1.084 249 V CA -2.945 59.126 62.300 -0.381 0.000 0.963 249 V CB 2.142 33.516 31.823 -0.748 0.000 1.025 249 V HN 0.634 nan 8.190 nan 0.000 0.432 250 P HA 0.257 nan 4.420 nan 0.000 0.271 250 P C -0.147 177.175 177.300 0.037 0.000 1.216 250 P CA 0.214 63.331 63.100 0.028 0.000 0.776 250 P CB 0.534 32.273 31.700 0.064 0.000 0.881 251 S N 2.207 117.937 115.700 0.050 0.000 2.596 251 S HA 0.272 4.740 4.470 -0.004 0.000 0.298 251 S C 1.579 176.236 174.600 0.094 0.000 1.255 251 S CA 1.156 59.398 58.200 0.070 0.000 1.083 251 S CB -0.874 62.368 63.200 0.071 0.000 0.837 251 S HN 0.918 nan 8.310 nan 0.000 0.499 252 G N 3.222 112.096 108.800 0.123 0.000 2.175 252 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.244 252 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.244 252 G C 0.233 175.221 174.900 0.146 0.000 0.982 252 G CA 0.150 45.330 45.100 0.133 0.000 0.641 252 G HN 0.687 nan 8.290 nan 0.000 0.527 253 E N -0.016 120.280 120.200 0.160 0.000 2.451 253 E HA 0.250 4.598 4.350 -0.004 0.000 0.194 253 E C 1.477 178.262 176.600 0.308 0.000 1.027 253 E CA -0.001 56.521 56.400 0.204 0.000 0.914 253 E CB 0.208 30.033 29.700 0.208 0.000 1.054 253 E HN 0.551 nan 8.360 nan 0.000 0.461 254 E N 0.720 121.092 120.200 0.286 0.000 2.150 254 E HA -0.159 4.188 4.350 -0.004 0.000 0.193 254 E C 1.686 178.537 176.600 0.418 0.000 0.985 254 E CA 0.791 57.401 56.400 0.350 0.000 0.814 254 E CB 0.129 30.083 29.700 0.422 0.000 0.752 254 E HN 0.067 nan 8.360 nan 0.000 0.466 255 Q N 0.184 120.170 119.800 0.311 0.000 2.364 255 Q HA -0.047 4.291 4.340 -0.004 0.000 0.207 255 Q C 1.627 177.743 176.000 0.193 0.000 0.970 255 Q CA 0.852 56.794 55.803 0.232 0.000 0.888 255 Q CB -0.083 28.742 28.738 0.145 0.000 0.951 255 Q HN 0.294 nan 8.270 nan 0.000 0.469 256 R N -0.802 119.804 120.500 0.177 0.000 2.235 256 R HA -0.042 4.296 4.340 -0.004 0.000 0.213 256 R C -0.058 176.184 176.300 -0.097 0.000 1.059 256 R CA 0.414 56.509 56.100 -0.009 0.000 0.997 256 R CB 0.149 30.358 30.300 -0.152 0.000 0.884 256 R HN 0.163 nan 8.270 nan 0.000 0.462 257 Y N 0.270 120.691 120.300 0.201 0.000 2.341 257 Y HA 0.221 4.768 4.550 -0.004 0.000 0.337 257 Y C 0.371 176.550 175.900 0.466 0.000 1.014 257 Y CA -0.839 57.456 58.100 0.324 0.000 1.111 257 Y CB 1.825 40.404 38.460 0.198 0.000 1.194 257 Y HN -0.133 nan 8.280 nan 0.000 0.462 258 T N -0.630 114.261 114.554 0.561 0.000 2.861 258 T HA 0.441 4.789 4.350 -0.004 0.000 0.287 258 T C -0.897 173.774 174.700 -0.049 0.000 1.003 258 T CA -0.837 61.394 62.100 0.218 0.000 0.977 258 T CB 1.112 70.008 68.868 0.048 0.000 0.996 258 T HN 0.763 nan 8.240 nan 0.000 0.448 259 c N 4.645 122.903 118.600 -0.571 0.000 2.295 259 c HA 0.529 5.096 4.570 -0.004 0.000 0.331 259 c C -0.194 173.548 174.090 -0.579 0.000 1.280 259 c CA -0.410 55.385 56.329 -0.890 0.000 1.746 259 c CB -0.983 40.758 42.510 -1.282 0.000 2.328 259 c HN 0.982 nan 8.230 nan 0.000 0.521 260 H N 4.571 123.464 119.070 -0.294 0.000 2.481 260 H HA 0.495 5.048 4.556 -0.004 0.000 0.333 260 H C -0.724 174.508 175.328 -0.159 0.000 1.066 260 H CA -0.301 55.649 56.048 -0.163 0.000 1.209 260 H CB 1.718 31.421 29.762 -0.099 0.000 1.445 260 H HN 0.515 nan 8.280 nan 0.000 0.488 261 V N 4.313 124.197 119.914 -0.051 0.000 2.409 261 V HA 0.222 4.339 4.120 -0.004 0.000 0.291 261 V C -0.215 175.859 176.094 -0.032 0.000 1.020 261 V CA -0.783 61.474 62.300 -0.072 0.000 0.848 261 V CB 1.849 33.611 31.823 -0.102 0.000 0.990 261 V HN 0.733 nan 8.190 nan 0.000 0.430 262 Q N 3.878 123.657 119.800 -0.036 0.000 2.333 262 Q HA 0.629 4.966 4.340 -0.004 0.000 0.267 262 Q C -1.031 174.974 176.000 0.009 0.000 1.012 262 Q CA -0.565 55.229 55.803 -0.014 0.000 0.824 262 Q CB 2.520 31.242 28.738 -0.026 0.000 1.290 262 Q HN 0.837 nan 8.270 nan 0.000 0.449 263 H N 1.107 120.121 119.070 -0.093 0.000 3.094 263 H HA 0.014 4.568 4.556 -0.004 0.000 0.346 263 H C -0.133 175.168 175.328 -0.045 0.000 1.238 263 H CA -0.132 55.857 56.048 -0.098 0.000 1.209 263 H CB 1.738 31.417 29.762 -0.138 0.000 1.911 263 H HN 0.932 nan 8.280 nan 0.000 0.540 264 E N 2.022 121.931 120.200 -0.486 0.000 2.268 264 E HA -0.048 4.299 4.350 -0.004 0.000 0.195 264 E C 1.332 177.913 176.600 -0.032 0.000 0.995 264 E CA 1.123 57.388 56.400 -0.225 0.000 0.836 264 E CB -0.102 29.448 29.700 -0.249 0.000 0.763 264 E HN 0.650 nan 8.360 nan 0.000 0.491 265 G N 1.271 110.166 108.800 0.159 0.000 2.598 265 G HA2 0.005 3.963 3.960 -0.004 0.000 0.215 265 G HA3 0.005 3.963 3.960 -0.004 0.000 0.215 265 G C 0.637 175.656 174.900 0.198 0.000 1.131 265 G CA -0.096 45.173 45.100 0.280 0.000 0.785 265 G HN 0.099 nan 8.290 nan 0.000 0.539 266 L N 0.790 122.117 121.223 0.173 0.000 2.305 266 L HA 0.245 4.583 4.340 -0.004 0.000 0.281 266 L C -0.996 175.911 176.870 0.061 0.000 1.085 266 L CA -1.738 53.161 54.840 0.097 0.000 0.813 266 L CB 1.670 43.775 42.059 0.076 0.000 1.157 266 L HN -0.068 nan 8.230 nan 0.000 0.436 267 P HA -0.146 nan 4.420 nan 0.000 0.216 267 P C -0.233 177.082 177.300 0.025 0.000 1.153 267 P CA 1.329 64.450 63.100 0.034 0.000 0.858 267 P CB 0.190 31.909 31.700 0.031 0.000 0.789 268 K N -1.058 119.357 120.400 0.025 0.000 2.464 268 K HA 0.370 4.687 4.320 -0.004 0.000 0.253 268 K C -2.830 173.782 176.600 0.019 0.000 0.933 268 K CA -2.499 53.800 56.287 0.019 0.000 0.801 268 K CB 1.635 34.145 32.500 0.016 0.000 1.271 268 K HN -0.265 nan 8.250 nan 0.000 0.430 269 P HA -0.016 nan 4.420 nan 0.000 0.265 269 P C -0.756 176.551 177.300 0.011 0.000 1.187 269 P CA 0.149 63.260 63.100 0.018 0.000 0.766 269 P CB 0.458 32.174 31.700 0.027 0.000 0.820 270 L N 2.320 123.537 121.223 -0.010 0.000 2.343 270 L HA 0.393 4.730 4.340 -0.004 0.000 0.275 270 L C 0.743 177.547 176.870 -0.109 0.000 1.056 270 L CA -0.234 54.580 54.840 -0.043 0.000 0.804 270 L CB 1.121 43.151 42.059 -0.049 0.000 1.203 270 L HN 0.295 nan 8.230 nan 0.000 0.440 271 T N 4.076 118.542 114.554 -0.146 0.000 2.833 271 T HA 0.575 4.923 4.350 -0.004 0.000 0.297 271 T C -0.317 174.258 174.700 -0.208 0.000 1.015 271 T CA -0.407 61.507 62.100 -0.310 0.000 0.963 271 T CB 0.719 69.440 68.868 -0.246 0.000 0.955 271 T HN 0.258 nan 8.240 nan 0.000 0.449 272 L N 3.496 124.573 121.223 -0.244 0.000 2.334 272 L HA 0.721 5.058 4.340 -0.004 0.000 0.273 272 L C 0.272 177.115 176.870 -0.044 0.000 1.013 272 L CA -1.118 53.653 54.840 -0.115 0.000 0.816 272 L CB 1.914 43.916 42.059 -0.096 0.000 1.278 272 L HN 0.376 nan 8.230 nan 0.000 0.431 273 R N 0.312 120.856 120.500 0.072 0.000 2.837 273 R HA 0.318 4.656 4.340 -0.004 0.000 0.271 273 R C -1.520 174.946 176.300 0.277 0.000 0.993 273 R CA -0.777 55.446 56.100 0.206 0.000 0.931 273 R CB 2.188 32.578 30.300 0.151 0.000 1.206 273 R HN 0.513 nan 8.270 nan 0.000 0.474 274 W N 2.532 123.943 121.300 0.185 0.000 2.303 274 W HA 0.096 4.754 4.660 -0.004 0.000 0.318 274 W C -0.635 175.927 176.519 0.073 0.000 1.362 274 W CA -0.087 57.340 57.345 0.137 0.000 1.234 274 W CB 0.628 30.174 29.460 0.143 0.000 1.248 274 W HN 0.420 nan 8.180 nan 0.000 0.546 275 E N 8.412 128.323 120.200 -0.482 0.000 2.035 275 E HA 0.192 4.540 4.350 -0.004 0.000 0.271 275 E C -1.890 174.141 176.600 -0.949 0.000 0.953 275 E CA -1.765 54.294 56.400 -0.567 0.000 0.777 275 E CB 0.738 30.293 29.700 -0.242 0.000 1.104 275 E HN 0.205 nan 8.360 nan 0.000 0.408 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.507 63.100 -0.989 0.000 0.800 276 P CB 0.000 31.141 31.700 -0.931 0.000 0.726