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 1ogt_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 4.121 3.960 0.268 0.000 0.244 1 G C 0.000 174.667 174.900 -0.388 0.000 0.946 1 G CA 0.000 44.969 45.100 -0.218 0.000 0.502 2 S N 0.573 116.053 115.700 -0.367 0.000 2.617 2 S HA 0.726 5.357 4.470 0.268 0.000 0.269 2 S C -0.706 173.549 174.600 -0.575 0.000 1.292 2 S CA -0.334 57.666 58.200 -0.333 0.000 1.010 2 S CB 0.661 63.774 63.200 -0.144 0.000 0.944 2 S HN 0.527 nan 8.310 nan 0.000 0.536 3 H N -0.023 119.061 119.070 0.023 0.000 2.985 3 H HA 0.598 5.314 4.556 0.267 0.000 0.360 3 H C -0.705 174.656 175.328 0.054 0.000 1.221 3 H CA -0.697 55.371 56.048 0.034 0.000 1.121 3 H CB 1.825 31.599 29.762 0.020 0.000 1.854 3 H HN 0.696 nan 8.280 nan 0.000 0.551 4 S N 0.904 116.728 115.700 0.207 0.000 2.569 4 S HA 0.688 5.318 4.470 0.268 0.000 0.280 4 S C -0.582 174.112 174.600 0.157 0.000 1.111 4 S CA -0.922 57.371 58.200 0.156 0.000 0.887 4 S CB 2.773 66.037 63.200 0.106 0.000 1.095 4 S HN 0.596 nan 8.310 nan 0.000 0.476 5 M N 2.111 121.795 119.600 0.140 0.000 2.393 5 M HA 0.650 5.290 4.480 0.268 0.000 0.299 5 M C -1.650 174.657 176.300 0.012 0.000 1.103 5 M CA -0.391 54.983 55.300 0.123 0.000 0.910 5 M CB 1.637 34.346 32.600 0.181 0.000 1.659 5 M HN 0.771 nan 8.290 nan 0.000 0.445 6 R N 3.327 123.753 120.500 -0.123 0.000 2.604 6 R HA 0.431 4.932 4.340 0.268 0.000 0.281 6 R C -2.156 173.738 176.300 -0.676 0.000 1.020 6 R CA -0.576 55.277 56.100 -0.412 0.000 0.899 6 R CB 1.837 31.813 30.300 -0.539 0.000 1.205 6 R HN 0.701 nan 8.270 nan 0.000 0.450 7 Y N 1.902 121.826 120.300 -0.627 0.000 2.335 7 Y HA 0.487 5.190 4.550 0.255 0.000 0.338 7 Y C -0.162 175.203 175.900 -0.892 0.000 0.977 7 Y CA -0.574 57.120 58.100 -0.677 0.000 1.114 7 Y CB 1.292 39.300 38.460 -0.753 0.000 1.182 7 Y HN 0.359 nan 8.280 nan 0.000 0.463 8 F N 2.209 121.961 119.950 -0.330 0.000 2.480 8 F HA 0.587 5.258 4.527 0.241 0.000 0.329 8 F C -0.462 175.061 175.800 -0.462 0.000 1.091 8 F CA -0.889 56.966 58.000 -0.241 0.000 0.972 8 F CB 1.399 40.359 39.000 -0.066 0.000 1.150 8 F HN 0.473 nan 8.300 nan 0.000 0.467 9 H N -0.629 118.575 119.070 0.223 0.000 2.865 9 H HA 0.615 5.319 4.556 0.247 0.000 0.362 9 H C -1.113 174.293 175.328 0.130 0.000 1.114 9 H CA -1.058 55.063 56.048 0.122 0.000 1.208 9 H CB 1.936 31.855 29.762 0.261 0.000 1.727 9 H HN 0.448 nan 8.280 nan 0.000 0.534 10 T N 2.026 116.662 114.554 0.136 0.000 2.881 10 T HA 0.496 5.007 4.350 0.268 0.000 0.291 10 T C -0.461 174.358 174.700 0.199 0.000 0.990 10 T CA -0.793 61.398 62.100 0.150 0.000 0.976 10 T CB 1.209 70.120 68.868 0.072 0.000 0.970 10 T HN 0.519 nan 8.240 nan 0.000 0.438 11 S N 2.019 117.887 115.700 0.280 0.000 2.472 11 S HA 0.708 5.339 4.470 0.268 0.000 0.303 11 S C -0.473 174.237 174.600 0.184 0.000 1.099 11 S CA -0.692 57.682 58.200 0.290 0.000 1.077 11 S CB 1.303 64.689 63.200 0.309 0.000 1.031 11 S HN 0.527 nan 8.310 nan 0.000 0.487 12 V N 3.360 123.363 119.914 0.149 0.000 2.409 12 V HA 0.415 4.696 4.120 0.268 0.000 0.290 12 V C 0.234 176.386 176.094 0.097 0.000 1.017 12 V CA -0.894 61.467 62.300 0.102 0.000 0.841 12 V CB 1.533 33.394 31.823 0.063 0.000 1.003 12 V HN 0.977 nan 8.190 nan 0.000 0.426 13 S N 4.906 120.668 115.700 0.104 0.000 2.593 13 S HA 0.610 5.241 4.470 0.268 0.000 0.269 13 S C 0.126 174.763 174.600 0.061 0.000 1.334 13 S CA -0.676 57.581 58.200 0.094 0.000 1.015 13 S CB 0.670 63.946 63.200 0.127 0.000 0.912 13 S HN 0.921 nan 8.310 nan 0.000 0.541 14 R N -0.471 120.061 120.500 0.053 0.000 2.837 14 R HA 0.365 4.866 4.340 0.268 0.000 0.245 14 R C -3.447 172.873 176.300 0.032 0.000 1.712 14 R CA -1.558 54.561 56.100 0.033 0.000 1.539 14 R CB -0.093 30.224 30.300 0.027 0.000 1.490 14 R HN 0.340 nan 8.270 nan 0.000 0.667 15 P HA 0.043 nan 4.420 nan 0.000 0.264 15 P C 0.923 178.237 177.300 0.023 0.000 1.193 15 P CA 1.519 64.640 63.100 0.035 0.000 0.763 15 P CB 0.923 32.648 31.700 0.042 0.000 0.810 16 G N 3.000 111.813 108.800 0.021 0.000 2.179 16 G HA2 -0.295 3.826 3.960 0.268 0.000 0.260 16 G HA3 -0.295 3.826 3.960 0.268 0.000 0.260 16 G C 0.557 175.465 174.900 0.014 0.000 0.977 16 G CA -0.245 44.864 45.100 0.015 0.000 0.641 16 G HN 0.585 nan 8.290 nan 0.000 0.533 17 R N -0.117 120.393 120.500 0.017 0.000 2.698 17 R HA 0.485 4.986 4.340 0.268 0.000 0.422 17 R C 1.141 177.453 176.300 0.020 0.000 1.073 17 R CA 0.332 56.441 56.100 0.016 0.000 1.054 17 R CB 0.583 30.891 30.300 0.014 0.000 1.373 17 R HN 1.450 nan 8.270 nan 0.000 0.593 18 G N 1.446 110.258 108.800 0.021 0.000 2.642 18 G HA2 -0.289 3.832 3.960 0.268 0.000 0.231 18 G HA3 -0.289 3.832 3.960 0.268 0.000 0.231 18 G C -0.449 174.469 174.900 0.031 0.000 1.338 18 G CA -0.629 44.485 45.100 0.023 0.000 0.883 18 G HN 0.339 nan 8.290 nan 0.000 0.570 19 E N 1.460 121.681 120.200 0.035 0.000 2.392 19 E HA 0.350 4.861 4.350 0.268 0.000 0.259 19 E C -2.066 174.571 176.600 0.060 0.000 1.108 19 E CA -1.029 55.397 56.400 0.042 0.000 0.916 19 E CB 0.279 30.004 29.700 0.041 0.000 0.989 19 E HN 0.300 nan 8.360 nan 0.000 0.432 20 P HA -0.022 nan 4.420 nan 0.000 0.267 20 P C -0.683 176.696 177.300 0.132 0.000 1.200 20 P CA 0.084 63.244 63.100 0.100 0.000 0.772 20 P CB 0.455 32.223 31.700 0.112 0.000 0.855 21 R N 2.616 123.192 120.500 0.127 0.000 2.401 21 R HA 0.343 4.843 4.340 0.268 0.000 0.299 21 R C -1.198 175.244 176.300 0.237 0.000 1.064 21 R CA 0.128 56.315 56.100 0.144 0.000 1.000 21 R CB -0.456 29.894 30.300 0.084 0.000 0.973 21 R HN 0.346 nan 8.270 nan 0.000 0.438 22 F N 6.321 126.338 119.950 0.112 0.000 2.493 22 F HA 0.555 5.173 4.527 0.151 0.000 0.329 22 F C -1.262 174.656 175.800 0.197 0.000 1.126 22 F CA -1.060 57.036 58.000 0.161 0.000 0.937 22 F CB 0.971 40.089 39.000 0.196 0.000 1.146 22 F HN 0.400 nan 8.300 nan 0.000 0.442 23 I N 5.134 125.394 120.570 -0.517 0.000 2.499 23 I HA 0.377 4.708 4.170 0.268 0.000 0.288 23 I C -0.658 175.123 176.117 -0.559 0.000 1.048 23 I CA -0.596 60.464 61.300 -0.399 0.000 1.062 23 I CB 2.402 40.309 38.000 -0.156 0.000 1.238 23 I HN 0.585 nan 8.210 nan 0.000 0.426 24 T N 6.096 120.417 114.554 -0.388 0.000 2.893 24 T HA 0.769 5.279 4.350 0.268 0.000 0.293 24 T C -1.101 173.556 174.700 -0.071 0.000 1.027 24 T CA -0.498 61.459 62.100 -0.239 0.000 0.988 24 T CB 1.408 70.170 68.868 -0.176 0.000 1.043 24 T HN 0.437 nan 8.240 nan 0.000 0.461 25 V N 1.553 121.452 119.914 -0.025 0.000 2.962 25 V HA 1.043 5.323 4.120 0.268 0.000 0.313 25 V C 0.166 176.292 176.094 0.054 0.000 1.099 25 V CA -0.780 61.520 62.300 -0.001 0.000 0.971 25 V CB 1.656 33.494 31.823 0.026 0.000 1.028 25 V HN 1.108 nan 8.190 nan 0.000 0.430 26 G N 1.393 110.097 108.800 -0.160 0.000 2.416 26 G HA2 0.713 4.834 3.960 0.268 0.000 0.329 26 G HA3 0.713 4.834 3.960 0.268 0.000 0.329 26 G C -1.895 172.896 174.900 -0.181 0.000 1.173 26 G CA -0.685 44.238 45.100 -0.294 0.000 0.929 26 G HN 0.706 nan 8.290 nan 0.000 0.475 27 Y N 0.077 120.501 120.300 0.207 0.000 2.499 27 Y HA 0.517 5.222 4.550 0.259 0.000 0.347 27 Y C -0.106 176.048 175.900 0.423 0.000 0.987 27 Y CA -0.851 57.506 58.100 0.428 0.000 1.044 27 Y CB 2.960 41.623 38.460 0.337 0.000 1.245 27 Y HN 0.363 nan 8.280 nan 0.000 0.461 28 V N 3.957 124.182 119.914 0.517 0.000 2.417 28 V HA 0.267 4.548 4.120 0.268 0.000 0.291 28 V C -0.206 176.091 176.094 0.340 0.000 1.024 28 V CA -0.778 61.687 62.300 0.275 0.000 0.861 28 V CB 1.002 32.841 31.823 0.028 0.000 0.985 28 V HN 0.979 nan 8.190 nan 0.000 0.436 29 D N 3.302 123.871 120.400 0.280 0.000 3.574 29 D HA -0.242 4.559 4.640 0.268 0.000 0.153 29 D C 0.454 176.944 176.300 0.317 0.000 0.965 29 D CA 1.781 55.941 54.000 0.267 0.000 1.047 29 D CB -0.272 40.712 40.800 0.307 0.000 0.492 29 D HN 0.726 nan 8.370 nan 0.000 0.492 30 D N 0.642 121.253 120.400 0.352 0.000 2.460 30 D HA 0.143 4.943 4.640 0.268 0.000 0.229 30 D C -0.288 176.455 176.300 0.738 0.000 1.170 30 D CA 0.395 54.654 54.000 0.432 0.000 0.827 30 D CB 0.066 40.979 40.800 0.188 0.000 0.973 30 D HN 0.043 nan 8.370 nan 0.000 0.496 31 T N 1.458 116.434 114.554 0.703 0.000 2.772 31 T HA 0.256 4.767 4.350 0.268 0.000 0.288 31 T C 0.080 175.007 174.700 0.377 0.000 0.994 31 T CA -0.647 61.779 62.100 0.542 0.000 0.951 31 T CB 1.646 70.805 68.868 0.484 0.000 0.933 31 T HN -0.011 nan 8.240 nan 0.000 0.447 32 L N 5.143 126.377 121.223 0.019 0.000 2.499 32 L HA 0.323 4.824 4.340 0.268 0.000 0.273 32 L C 0.367 177.193 176.870 -0.074 0.000 1.195 32 L CA 0.480 55.047 54.840 -0.454 0.000 0.882 32 L CB -0.152 41.635 42.059 -0.454 0.000 1.133 32 L HN 0.745 nan 8.230 nan 0.000 0.483 33 F N 4.837 124.621 119.950 -0.276 0.000 2.819 33 F HA 0.500 5.190 4.527 0.273 0.000 0.325 33 F C -0.297 175.392 175.800 -0.185 0.000 1.041 33 F CA 0.030 57.844 58.000 -0.310 0.000 1.184 33 F CB -0.228 38.499 39.000 -0.456 0.000 1.019 33 F HN 0.220 nan 8.300 nan 0.000 0.590 34 V N 0.733 120.264 119.914 -0.637 0.000 3.049 34 V HA 0.917 5.198 4.120 0.268 0.000 0.309 34 V C -1.098 174.870 176.094 -0.211 0.000 1.148 34 V CA -1.076 61.025 62.300 -0.331 0.000 0.990 34 V CB 1.921 33.572 31.823 -0.286 0.000 1.039 34 V HN 0.601 nan 8.190 nan 0.000 0.430 35 R N 2.150 122.615 120.500 -0.060 0.000 2.707 35 R HA 0.882 5.383 4.340 0.268 0.000 0.272 35 R C -1.869 174.504 176.300 0.121 0.000 1.011 35 R CA -0.641 55.452 56.100 -0.013 0.000 0.893 35 R CB 1.712 31.971 30.300 -0.067 0.000 1.233 35 R HN 1.064 nan 8.270 nan 0.000 0.464 36 F N 1.240 121.162 119.950 -0.047 0.000 2.588 36 F HA 0.509 5.196 4.527 0.267 0.000 0.314 36 F C -1.790 173.987 175.800 -0.038 0.000 1.134 36 F CA -0.661 57.340 58.000 0.000 0.000 0.961 36 F CB 2.378 41.428 39.000 0.083 0.000 1.239 36 F HN 0.735 nan 8.300 nan 0.000 0.448 37 D N 2.708 122.846 120.400 -0.437 0.000 2.696 37 D HA 0.213 5.014 4.640 0.268 0.000 0.251 37 D C 0.525 176.572 176.300 -0.421 0.000 1.188 37 D CA -0.023 53.816 54.000 -0.269 0.000 0.876 37 D CB 2.246 42.938 40.800 -0.179 0.000 1.334 37 D HN 0.531 nan 8.370 nan 0.000 0.540 38 S N 2.441 118.094 115.700 -0.078 0.000 2.442 38 S HA -0.142 4.489 4.470 0.268 0.000 0.236 38 S C 0.850 175.428 174.600 -0.035 0.000 1.007 38 S CA 0.794 59.018 58.200 0.039 0.000 0.965 38 S CB 0.101 63.479 63.200 0.296 0.000 0.773 38 S HN 0.390 nan 8.310 nan 0.000 0.504 39 D N 1.862 122.231 120.400 -0.051 0.000 2.339 39 D HA 0.425 5.226 4.640 0.268 0.000 0.217 39 D C 0.496 176.751 176.300 -0.075 0.000 1.050 39 D CA 0.316 54.291 54.000 -0.040 0.000 0.856 39 D CB 0.286 41.074 40.800 -0.020 0.000 0.922 39 D HN 0.573 nan 8.370 nan 0.000 0.518 40 A N 0.761 123.502 122.820 -0.132 0.000 2.409 40 A HA 0.570 5.050 4.320 0.268 0.000 0.262 40 A C 0.539 178.055 177.584 -0.113 0.000 1.113 40 A CA -0.399 51.558 52.037 -0.135 0.000 0.790 40 A CB 0.320 19.205 19.000 -0.192 0.000 1.046 40 A HN 0.158 nan 8.150 nan 0.000 0.496 41 A N 2.702 125.475 122.820 -0.079 0.000 2.545 41 A HA 0.457 4.938 4.320 0.268 0.000 0.253 41 A C 1.102 178.650 177.584 -0.059 0.000 1.074 41 A CA 0.992 52.995 52.037 -0.056 0.000 0.760 41 A CB -0.636 18.338 19.000 -0.043 0.000 1.005 41 A HN 2.412 nan 8.150 nan 0.000 0.506 42 S N 1.687 117.361 115.700 -0.042 0.000 3.929 42 S HA -0.084 4.546 4.470 0.268 0.000 0.351 42 S C -1.757 172.822 174.600 -0.035 0.000 1.021 42 S CA 0.072 58.258 58.200 -0.024 0.000 1.049 42 S CB -1.383 61.805 63.200 -0.020 0.000 0.872 42 S HN 0.839 nan 8.310 nan 0.000 0.479 43 P HA 0.346 nan 4.420 nan 0.000 0.268 43 P C -0.149 177.139 177.300 -0.020 0.000 1.205 43 P CA 0.154 63.130 63.100 -0.207 0.000 0.771 43 P CB 0.443 31.847 31.700 -0.493 0.000 0.858 44 R N 1.272 121.754 120.500 -0.029 0.000 2.771 44 R HA 0.329 4.830 4.340 0.268 0.000 0.274 44 R C -0.127 176.339 176.300 0.277 0.000 0.987 44 R CA -1.003 55.211 56.100 0.190 0.000 0.908 44 R CB 1.687 32.036 30.300 0.082 0.000 1.213 44 R HN 0.557 nan 8.270 nan 0.000 0.468 45 E N 1.917 122.397 120.200 0.468 0.000 2.384 45 E HA 0.026 4.536 4.350 0.268 0.000 0.266 45 E C -0.830 175.887 176.600 0.196 0.000 1.012 45 E CA 0.290 56.936 56.400 0.410 0.000 0.901 45 E CB 0.723 30.678 29.700 0.425 0.000 0.967 45 E HN 0.326 nan 8.360 nan 0.000 0.435 46 E N 5.060 125.289 120.200 0.049 0.000 2.256 46 E HA 0.352 4.863 4.350 0.268 0.000 0.267 46 E C -2.356 174.128 176.600 -0.194 0.000 0.892 46 E CA -2.338 53.937 56.400 -0.208 0.000 0.775 46 E CB 1.847 31.443 29.700 -0.175 0.000 1.207 46 E HN 0.451 nan 8.360 nan 0.000 0.420 47 P HA 0.124 nan 4.420 nan 0.000 0.275 47 P C -0.198 177.002 177.300 -0.166 0.000 1.228 47 P CA -0.290 62.709 63.100 -0.169 0.000 0.786 47 P CB 1.013 32.566 31.700 -0.245 0.000 0.927 48 R N 0.484 120.890 120.500 -0.157 0.000 2.549 48 R HA 0.493 4.993 4.340 0.268 0.000 0.361 48 R C 0.000 176.179 176.300 -0.201 0.000 0.969 48 R CA -0.240 55.759 56.100 -0.168 0.000 1.158 48 R CB 0.780 30.984 30.300 -0.161 0.000 1.456 48 R HN 0.579 nan 8.270 nan 0.000 0.540 49 A N 1.069 123.699 122.820 -0.318 0.000 2.475 49 A HA 0.612 5.092 4.320 0.268 0.000 0.301 49 A C -2.137 175.151 177.584 -0.494 0.000 1.059 49 A CA -1.207 50.550 52.037 -0.467 0.000 0.710 49 A CB 1.877 20.362 19.000 -0.859 0.000 1.288 49 A HN -0.184 nan 8.150 nan 0.000 0.408 50 P HA -0.129 nan 4.420 nan 0.000 0.218 50 P C 1.232 178.483 177.300 -0.083 0.000 1.149 50 P CA 1.449 64.468 63.100 -0.135 0.000 0.817 50 P CB -0.156 31.537 31.700 -0.013 0.000 0.785 51 W N -0.918 120.398 121.300 0.027 0.000 2.800 51 W HA 0.142 4.961 4.660 0.265 0.000 0.249 51 W C 1.228 177.769 176.519 0.038 0.000 1.294 51 W CA -0.240 57.118 57.345 0.022 0.000 1.402 51 W CB -1.246 28.212 29.460 -0.004 0.000 1.126 51 W HN -0.127 nan 8.180 nan 0.000 0.652 52 I N 1.518 121.979 120.570 -0.182 0.000 3.603 52 I HA -0.022 4.309 4.170 0.268 0.000 0.297 52 I C 2.143 178.360 176.117 0.166 0.000 1.269 52 I CA 0.837 62.121 61.300 -0.026 0.000 1.361 52 I CB -0.207 37.709 38.000 -0.140 0.000 1.063 52 I HN -0.149 nan 8.210 nan 0.000 0.448 53 E N 0.329 120.596 120.200 0.112 0.000 2.204 53 E HA -0.280 4.230 4.350 0.268 0.000 0.195 53 E C 1.820 178.545 176.600 0.208 0.000 0.990 53 E CA 1.232 57.729 56.400 0.161 0.000 0.821 53 E CB -0.144 29.575 29.700 0.032 0.000 0.750 53 E HN 0.693 nan 8.360 nan 0.000 0.477 54 Q N 1.023 120.917 119.800 0.156 0.000 2.437 54 Q HA -0.047 4.454 4.340 0.268 0.000 0.210 54 Q C 0.114 176.192 176.000 0.131 0.000 0.972 54 Q CA 0.549 56.433 55.803 0.136 0.000 0.903 54 Q CB 0.003 28.809 28.738 0.114 0.000 0.967 54 Q HN 0.052 nan 8.270 nan 0.000 0.486 55 E N 1.866 122.120 120.200 0.089 0.000 2.392 55 E HA 0.168 4.679 4.350 0.268 0.000 0.264 55 E C 0.290 176.975 176.600 0.141 0.000 1.024 55 E CA 0.516 56.865 56.400 -0.085 0.000 0.903 55 E CB 0.732 29.928 29.700 -0.840 0.000 0.963 55 E HN 0.364 nan 8.360 nan 0.000 0.432 56 G N 2.679 111.561 108.800 0.137 0.000 2.621 56 G HA2 0.164 4.284 3.960 0.268 0.000 0.271 56 G HA3 0.164 4.284 3.960 0.268 0.000 0.271 56 G C -1.597 173.492 174.900 0.316 0.000 1.236 56 G CA -0.948 44.285 45.100 0.221 0.000 0.958 56 G HN 0.283 nan 8.290 nan 0.000 0.512 57 P HA -0.066 nan 4.420 nan 0.000 0.216 57 P C 1.435 178.893 177.300 0.263 0.000 1.150 57 P CA 1.259 64.554 63.100 0.325 0.000 0.837 57 P CB 0.201 32.022 31.700 0.202 0.000 0.786 58 E N -1.708 118.603 120.200 0.185 0.000 2.153 58 E HA -0.225 4.286 4.350 0.268 0.000 0.194 58 E C 1.986 178.642 176.600 0.095 0.000 0.988 58 E CA 0.844 57.321 56.400 0.129 0.000 0.811 58 E CB -0.670 29.097 29.700 0.112 0.000 0.746 58 E HN 0.326 nan 8.360 nan 0.000 0.466 59 Y N 0.123 120.382 120.300 -0.068 0.000 2.097 59 Y HA -0.276 4.437 4.550 0.271 0.000 0.282 59 Y C 1.711 177.420 175.900 -0.318 0.000 1.152 59 Y CA 1.823 59.763 58.100 -0.267 0.000 1.136 59 Y CB -0.337 37.861 38.460 -0.437 0.000 0.975 59 Y HN 0.049 nan 8.280 nan 0.000 0.498 60 W N 0.673 122.130 121.300 0.262 0.000 2.388 60 W HA -0.147 4.671 4.660 0.263 0.000 0.294 60 W C 2.128 178.672 176.519 0.042 0.000 1.212 60 W CA 0.885 58.319 57.345 0.148 0.000 1.271 60 W CB -0.384 29.179 29.460 0.171 0.000 1.126 60 W HN 0.068 nan 8.180 nan 0.000 0.535 61 D N -0.106 120.420 120.400 0.209 0.000 2.097 61 D HA -0.175 4.626 4.640 0.268 0.000 0.195 61 D C 2.037 178.346 176.300 0.016 0.000 0.989 61 D CA 1.342 55.410 54.000 0.113 0.000 0.827 61 D CB -0.556 40.300 40.800 0.094 0.000 0.966 61 D HN 0.116 nan 8.370 nan 0.000 0.456 62 R N 0.726 121.188 120.500 -0.062 0.000 2.073 62 R HA -0.118 4.383 4.340 0.268 0.000 0.234 62 R C 1.927 178.111 176.300 -0.194 0.000 1.134 62 R CA 1.101 57.118 56.100 -0.138 0.000 0.952 62 R CB 0.119 30.304 30.300 -0.191 0.000 0.850 62 R HN 0.064 nan 8.270 nan 0.000 0.433 63 E N -0.212 119.827 120.200 -0.268 0.000 2.085 63 E HA -0.156 4.355 4.350 0.268 0.000 0.194 63 E C 1.936 178.462 176.600 -0.124 0.000 0.994 63 E CA 1.836 58.082 56.400 -0.257 0.000 0.801 63 E CB -0.262 29.262 29.700 -0.293 0.000 0.743 63 E HN 0.398 nan 8.360 nan 0.000 0.453 64 T N 1.276 115.825 114.554 -0.009 0.000 2.777 64 T HA -0.170 4.340 4.350 0.268 0.000 0.266 64 T C 1.939 176.594 174.700 -0.076 0.000 1.040 64 T CA 1.359 63.478 62.100 0.032 0.000 1.141 64 T CB -0.145 68.826 68.868 0.171 0.000 0.868 64 T HN 0.212 nan 8.240 nan 0.000 0.444 65 Q N 0.214 119.975 119.800 -0.066 0.000 2.096 65 Q HA -0.091 4.410 4.340 0.268 0.000 0.204 65 Q C 2.253 178.163 176.000 -0.150 0.000 0.982 65 Q CA 1.380 57.130 55.803 -0.088 0.000 0.850 65 Q CB -0.273 28.423 28.738 -0.069 0.000 0.901 65 Q HN 0.529 nan 8.270 nan 0.000 0.422 66 I N -0.297 120.167 120.570 -0.177 0.000 2.252 66 I HA -0.340 3.991 4.170 0.268 0.000 0.245 66 I C 2.436 178.409 176.117 -0.239 0.000 1.102 66 I CA 0.664 61.844 61.300 -0.200 0.000 1.385 66 I CB -0.231 37.643 38.000 -0.211 0.000 1.064 66 I HN 0.389 nan 8.210 nan 0.000 0.414 67 C N 0.858 119.970 119.300 -0.314 0.000 2.432 67 C HA -0.164 4.456 4.460 0.268 0.000 0.277 67 C C 2.747 177.386 174.990 -0.585 0.000 1.249 67 C CA 0.929 59.660 59.018 -0.477 0.000 1.725 67 C CB -0.941 26.175 27.740 -1.040 0.000 2.028 67 C HN 0.422 nan 8.230 nan 0.000 0.477 68 K N 0.989 121.106 120.400 -0.471 0.000 2.097 68 K HA -0.091 4.389 4.320 0.268 0.000 0.206 68 K C 2.217 178.659 176.600 -0.263 0.000 1.049 68 K CA 1.523 57.650 56.287 -0.267 0.000 0.933 68 K CB -0.291 32.161 32.500 -0.081 0.000 0.717 68 K HN 0.496 nan 8.250 nan 0.000 0.442 69 A N 1.755 124.431 122.820 -0.239 0.000 1.898 69 A HA -0.196 4.285 4.320 0.268 0.000 0.216 69 A C 2.048 179.476 177.584 -0.260 0.000 1.181 69 A CA 1.676 53.590 52.037 -0.205 0.000 0.620 69 A CB -0.298 18.602 19.000 -0.165 0.000 0.819 69 A HN 0.115 nan 8.150 nan 0.000 0.442 70 K N 0.543 120.745 120.400 -0.329 0.000 2.026 70 K HA -0.019 4.461 4.320 0.268 0.000 0.208 70 K C 1.969 178.216 176.600 -0.588 0.000 1.048 70 K CA 1.845 57.908 56.287 -0.373 0.000 0.929 70 K CB -0.703 31.632 32.500 -0.275 0.000 0.713 70 K HN 0.299 nan 8.250 nan 0.000 0.439 71 A N 0.628 122.870 122.820 -0.965 0.000 1.883 71 A HA -0.205 4.275 4.320 0.268 0.000 0.217 71 A C 2.121 179.482 177.584 -0.372 0.000 1.186 71 A CA 1.739 53.221 52.037 -0.925 0.000 0.624 71 A CB -0.621 17.934 19.000 -0.741 0.000 0.822 71 A HN 0.431 nan 8.150 nan 0.000 0.444 72 Q N -0.626 119.012 119.800 -0.270 0.000 2.119 72 Q HA -0.095 4.405 4.340 0.268 0.000 0.201 72 Q C 2.231 178.153 176.000 -0.129 0.000 0.972 72 Q CA 1.895 57.606 55.803 -0.152 0.000 0.847 72 Q CB -1.067 27.599 28.738 -0.120 0.000 0.903 72 Q HN 0.686 nan 8.270 nan 0.000 0.433 73 T N 1.723 116.187 114.554 -0.150 0.000 2.684 73 T HA -0.142 4.369 4.350 0.268 0.000 0.267 73 T C 1.221 175.870 174.700 -0.085 0.000 1.036 73 T CA 1.587 63.623 62.100 -0.106 0.000 1.148 73 T CB -0.242 68.562 68.868 -0.106 0.000 0.863 73 T HN 0.204 nan 8.240 nan 0.000 0.436 74 D N 0.478 120.819 120.400 -0.099 0.000 2.117 74 D HA -0.058 4.742 4.640 0.268 0.000 0.197 74 D C 2.210 178.491 176.300 -0.033 0.000 0.987 74 D CA 0.799 54.774 54.000 -0.042 0.000 0.829 74 D CB -0.279 40.516 40.800 -0.008 0.000 0.961 74 D HN 0.288 nan 8.370 nan 0.000 0.460 75 R N 0.713 121.184 120.500 -0.048 0.000 2.083 75 R HA -0.180 4.321 4.340 0.268 0.000 0.237 75 R C 2.100 178.376 176.300 -0.040 0.000 1.137 75 R CA 1.746 57.831 56.100 -0.027 0.000 0.951 75 R CB -0.111 30.170 30.300 -0.031 0.000 0.851 75 R HN 0.182 nan 8.270 nan 0.000 0.434 76 E N -0.065 120.100 120.200 -0.058 0.000 2.072 76 E HA -0.190 4.321 4.350 0.268 0.000 0.191 76 E C 1.287 177.825 176.600 -0.104 0.000 0.985 76 E CA 1.678 58.036 56.400 -0.070 0.000 0.801 76 E CB 0.020 29.680 29.700 -0.066 0.000 0.750 76 E HN 0.349 nan 8.360 nan 0.000 0.452 77 D N 0.385 120.722 120.400 -0.105 0.000 2.178 77 D HA -0.141 4.659 4.640 0.268 0.000 0.201 77 D C 2.026 178.198 176.300 -0.214 0.000 0.980 77 D CA 0.664 54.565 54.000 -0.165 0.000 0.842 77 D CB -0.121 40.607 40.800 -0.120 0.000 0.948 77 D HN 0.263 nan 8.370 nan 0.000 0.472 78 L N 0.413 121.566 121.223 -0.117 0.000 2.083 78 L HA -0.141 4.360 4.340 0.268 0.000 0.209 78 L C 2.578 179.373 176.870 -0.124 0.000 1.083 78 L CA 1.138 55.931 54.840 -0.078 0.000 0.752 78 L CB -0.155 41.926 42.059 0.037 0.000 0.899 78 L HN -0.045 nan 8.230 nan 0.000 0.433 79 R N -0.863 119.569 120.500 -0.114 0.000 2.073 79 R HA -0.124 4.377 4.340 0.268 0.000 0.234 79 R C 2.257 178.437 176.300 -0.199 0.000 1.134 79 R CA 1.845 57.875 56.100 -0.116 0.000 0.952 79 R CB -0.824 29.427 30.300 -0.082 0.000 0.850 79 R HN 0.324 nan 8.270 nan 0.000 0.433 80 T N 1.942 116.324 114.554 -0.287 0.000 2.720 80 T HA -0.128 4.383 4.350 0.268 0.000 0.268 80 T C 1.909 176.191 174.700 -0.697 0.000 1.037 80 T CA 1.241 63.049 62.100 -0.487 0.000 1.144 80 T CB -0.183 68.345 68.868 -0.566 0.000 0.864 80 T HN 0.130 nan 8.240 nan 0.000 0.444 81 L N 0.314 121.163 121.223 -0.623 0.000 2.141 81 L HA 0.022 4.522 4.340 0.268 0.000 0.209 81 L C 2.394 179.106 176.870 -0.264 0.000 1.094 81 L CA 0.780 55.248 54.840 -0.620 0.000 0.763 81 L CB -0.599 40.880 42.059 -0.967 0.000 0.908 81 L HN 0.247 nan 8.230 nan 0.000 0.437 82 L N -0.644 120.460 121.223 -0.199 0.000 2.079 82 L HA -0.223 4.278 4.340 0.268 0.000 0.210 82 L C 2.848 179.703 176.870 -0.026 0.000 1.081 82 L CA 1.334 56.128 54.840 -0.076 0.000 0.752 82 L CB -0.568 41.450 42.059 -0.068 0.000 0.896 82 L HN 0.251 nan 8.230 nan 0.000 0.433 83 R N -1.003 119.450 120.500 -0.079 0.000 2.066 83 R HA -0.162 4.339 4.340 0.268 0.000 0.232 83 R C 2.349 178.695 176.300 0.077 0.000 1.131 83 R CA 1.342 57.438 56.100 -0.006 0.000 0.955 83 R CB -0.526 29.767 30.300 -0.012 0.000 0.851 83 R HN 0.240 nan 8.270 nan 0.000 0.432 84 Y N -0.473 119.718 120.300 -0.182 0.000 2.256 84 Y HA -0.182 4.530 4.550 0.270 0.000 0.288 84 Y C 1.467 177.138 175.900 -0.381 0.000 1.155 84 Y CA 0.676 58.581 58.100 -0.326 0.000 1.203 84 Y CB -0.465 37.694 38.460 -0.502 0.000 0.980 84 Y HN 0.105 nan 8.280 nan 0.000 0.530 85 Y N -0.135 120.238 120.300 0.122 0.000 2.507 85 Y HA 0.184 4.890 4.550 0.259 0.000 0.254 85 Y C 0.361 176.302 175.900 0.069 0.000 1.171 85 Y CA -0.841 57.319 58.100 0.099 0.000 1.238 85 Y CB -0.468 38.072 38.460 0.133 0.000 1.148 85 Y HN 0.069 nan 8.280 nan 0.000 0.525 86 N N 1.327 120.117 118.700 0.150 0.000 2.725 86 N HA -0.232 4.669 4.740 0.268 0.000 0.251 86 N C -0.593 174.981 175.510 0.107 0.000 1.031 86 N CA 0.779 53.890 53.050 0.102 0.000 0.720 86 N CB -1.260 37.278 38.487 0.085 0.000 0.930 86 N HN 0.547 nan 8.380 nan 0.000 0.543 87 Q N -0.041 119.824 119.800 0.108 0.000 2.205 87 Q HA 0.489 4.990 4.340 0.268 0.000 0.249 87 Q C 0.598 176.644 176.000 0.076 0.000 0.948 87 Q CA -0.638 55.225 55.803 0.100 0.000 0.895 87 Q CB 1.329 30.119 28.738 0.086 0.000 1.249 87 Q HN 0.377 nan 8.270 nan 0.000 0.458 88 S N 0.282 116.038 115.700 0.094 0.000 2.632 88 S HA 0.095 4.726 4.470 0.268 0.000 0.267 88 S C 0.336 174.991 174.600 0.092 0.000 1.276 88 S CA -0.414 57.834 58.200 0.078 0.000 0.998 88 S CB 0.900 64.143 63.200 0.072 0.000 0.953 88 S HN 0.634 nan 8.310 nan 0.000 0.547 89 E N 0.782 121.023 120.200 0.068 0.000 2.502 89 E HA 0.227 4.737 4.350 0.268 0.000 0.194 89 E C 1.691 178.340 176.600 0.082 0.000 1.062 89 E CA 0.560 57.002 56.400 0.070 0.000 0.867 89 E CB -0.228 29.497 29.700 0.043 0.000 0.888 89 E HN 0.728 nan 8.360 nan 0.000 0.510 90 A N 0.568 123.436 122.820 0.081 0.000 2.016 90 A HA 0.186 4.667 4.320 0.268 0.000 0.217 90 A C 1.430 179.043 177.584 0.049 0.000 1.162 90 A CA 0.906 52.977 52.037 0.057 0.000 0.662 90 A CB -0.087 18.938 19.000 0.041 0.000 0.812 90 A HN 0.256 nan 8.150 nan 0.000 0.450 91 G N -1.015 107.829 108.800 0.074 0.000 2.461 91 G HA2 0.436 4.556 3.960 0.268 0.000 0.329 91 G HA3 0.436 4.556 3.960 0.268 0.000 0.329 91 G C -0.249 174.612 174.900 -0.065 0.000 1.170 91 G CA 0.187 45.266 45.100 -0.034 0.000 0.935 91 G HN 0.210 nan 8.290 nan 0.000 0.492 92 S N -0.240 115.352 115.700 -0.180 0.000 2.545 92 S HA 0.450 5.081 4.470 0.268 0.000 0.275 92 S C -0.316 174.036 174.600 -0.413 0.000 1.299 92 S CA -0.602 57.504 58.200 -0.157 0.000 1.048 92 S CB 0.051 63.190 63.200 -0.103 0.000 0.938 92 S HN 0.552 nan 8.310 nan 0.000 0.496 93 H N 1.750 120.812 119.070 -0.013 0.000 2.907 93 H HA 0.492 5.204 4.556 0.261 0.000 0.361 93 H C -0.702 174.612 175.328 -0.023 0.000 1.194 93 H CA -0.674 55.332 56.048 -0.070 0.000 1.152 93 H CB 1.923 31.677 29.762 -0.015 0.000 1.867 93 H HN 0.522 nan 8.280 nan 0.000 0.561 94 T N 2.080 116.662 114.554 0.048 0.000 2.848 94 T HA 0.437 4.948 4.350 0.268 0.000 0.285 94 T C -0.140 174.661 174.700 0.168 0.000 0.995 94 T CA -0.674 61.472 62.100 0.078 0.000 0.970 94 T CB 1.308 70.182 68.868 0.010 0.000 0.976 94 T HN 0.195 nan 8.240 nan 0.000 0.441 95 L N 3.013 124.358 121.223 0.204 0.000 2.341 95 L HA 0.548 5.049 4.340 0.268 0.000 0.278 95 L C -0.253 176.739 176.870 0.205 0.000 1.005 95 L CA -0.711 54.260 54.840 0.218 0.000 0.818 95 L CB 1.906 44.073 42.059 0.180 0.000 1.259 95 L HN 0.531 nan 8.230 nan 0.000 0.418 96 Q N 3.288 123.212 119.800 0.207 0.000 2.377 96 Q HA 0.453 4.954 4.340 0.268 0.000 0.271 96 Q C -1.122 175.026 176.000 0.247 0.000 1.077 96 Q CA -0.745 55.194 55.803 0.227 0.000 0.820 96 Q CB 3.135 31.991 28.738 0.196 0.000 1.347 96 Q HN 0.469 nan 8.270 nan 0.000 0.444 97 N N 2.340 121.217 118.700 0.295 0.000 2.260 97 N HA 0.546 5.447 4.740 0.268 0.000 0.293 97 N C -1.744 173.984 175.510 0.362 0.000 1.058 97 N CA -0.477 52.737 53.050 0.273 0.000 0.824 97 N CB 1.671 40.257 38.487 0.165 0.000 1.551 97 N HN 0.565 nan 8.380 nan 0.000 0.475 98 M N 2.120 121.846 119.600 0.211 0.000 2.464 98 M HA 0.582 5.223 4.480 0.268 0.000 0.308 98 M C -1.572 174.795 176.300 0.111 0.000 1.127 98 M CA -0.558 54.780 55.300 0.063 0.000 0.913 98 M CB 1.333 33.911 32.600 -0.037 0.000 1.689 98 M HN 0.394 nan 8.290 nan 0.000 0.445 99 Y N -0.417 119.911 120.300 0.048 0.000 2.655 99 Y HA 1.042 5.729 4.550 0.229 0.000 0.336 99 Y C -0.254 175.774 175.900 0.214 0.000 1.154 99 Y CA -0.552 57.649 58.100 0.168 0.000 1.055 99 Y CB 1.052 39.652 38.460 0.234 0.000 1.295 99 Y HN 1.367 nan 8.280 nan 0.000 0.465 100 G N -0.661 108.450 108.800 0.519 0.000 2.350 100 G HA2 0.440 4.561 3.960 0.268 0.000 0.276 100 G HA3 0.440 4.561 3.960 0.268 0.000 0.276 100 G C -1.583 173.595 174.900 0.464 0.000 1.313 100 G CA -0.416 44.938 45.100 0.423 0.000 0.903 100 G HN 1.756 nan 8.290 nan 0.000 0.490 101 c N -1.167 117.642 118.600 0.349 0.000 3.086 101 c HA 0.872 5.603 4.570 0.268 0.000 0.311 101 c C -1.539 172.710 174.090 0.266 0.000 1.260 101 c CA -1.200 55.315 56.329 0.310 0.000 1.426 101 c CB 1.637 44.259 42.510 0.188 0.000 1.826 101 c HN 0.768 nan 8.230 nan 0.000 0.474 102 D N 1.206 121.756 120.400 0.249 0.000 2.256 102 D HA 0.666 5.466 4.640 0.268 0.000 0.246 102 D C -0.129 176.237 176.300 0.112 0.000 1.042 102 D CA -0.063 54.049 54.000 0.185 0.000 0.841 102 D CB 2.119 43.044 40.800 0.207 0.000 1.223 102 D HN 0.973 nan 8.370 nan 0.000 0.470 103 V N -1.114 118.856 119.914 0.095 0.000 2.864 103 V HA 0.971 5.251 4.120 0.268 0.000 0.314 103 V C 0.540 176.654 176.094 0.032 0.000 1.073 103 V CA -0.799 61.537 62.300 0.060 0.000 0.956 103 V CB 1.601 33.464 31.823 0.067 0.000 1.023 103 V HN 0.475 nan 8.190 nan 0.000 0.435 104 G N 1.316 110.123 108.800 0.011 0.000 2.563 104 G HA2 0.551 4.672 3.960 0.268 0.000 0.283 104 G HA3 0.551 4.672 3.960 0.268 0.000 0.283 104 G C -1.429 173.464 174.900 -0.013 0.000 1.309 104 G CA -0.910 44.182 45.100 -0.014 0.000 1.022 104 G HN 0.667 nan 8.290 nan 0.000 0.501 105 P HA -0.085 nan 4.420 nan 0.000 0.219 105 P C 0.858 178.162 177.300 0.007 0.000 1.146 105 P CA 1.446 64.536 63.100 -0.017 0.000 0.808 105 P CB 0.096 31.779 31.700 -0.028 0.000 0.779 106 D N -1.633 118.768 120.400 -0.000 0.000 2.340 106 D HA 0.080 4.881 4.640 0.268 0.000 0.220 106 D C 1.475 177.775 176.300 0.001 0.000 1.039 106 D CA 0.640 54.639 54.000 -0.001 0.000 0.866 106 D CB -0.909 39.886 40.800 -0.007 0.000 0.913 106 D HN 0.253 nan 8.370 nan 0.000 0.523 107 G N 0.283 109.090 108.800 0.012 0.000 2.176 107 G HA2 -0.314 3.807 3.960 0.268 0.000 0.253 107 G HA3 -0.314 3.807 3.960 0.268 0.000 0.253 107 G C 0.241 175.142 174.900 0.001 0.000 0.979 107 G CA -0.083 45.023 45.100 0.011 0.000 0.641 107 G HN 0.449 nan 8.290 nan 0.000 0.530 108 R N -0.433 120.066 120.500 -0.001 0.000 2.490 108 R HA 0.511 5.012 4.340 0.268 0.000 0.278 108 R C 0.525 176.826 176.300 0.002 0.000 1.069 108 R CA -0.869 55.228 56.100 -0.005 0.000 1.080 108 R CB 0.918 31.213 30.300 -0.010 0.000 1.030 108 R HN 0.234 nan 8.270 nan 0.000 0.491 109 L N 3.336 124.557 121.223 -0.002 0.000 2.628 109 L HA -0.086 4.415 4.340 0.268 0.000 0.274 109 L C 0.472 177.341 176.870 -0.002 0.000 1.209 109 L CA 0.932 55.773 54.840 0.003 0.000 0.930 109 L CB 0.242 42.296 42.059 -0.008 0.000 1.183 109 L HN 0.680 nan 8.230 nan 0.000 0.492 110 L N 4.084 125.312 121.223 0.009 0.000 2.286 110 L HA 0.301 4.802 4.340 0.268 0.000 0.203 110 L C 0.851 177.704 176.870 -0.027 0.000 1.068 110 L CA 0.088 54.928 54.840 -0.001 0.000 0.811 110 L CB -0.035 42.035 42.059 0.018 0.000 0.989 110 L HN 0.589 nan 8.230 nan 0.000 0.467 111 R N -0.446 120.032 120.500 -0.037 0.000 2.604 111 R HA 0.438 4.938 4.340 0.268 0.000 0.261 111 R C -1.335 174.856 176.300 -0.182 0.000 1.080 111 R CA -0.160 55.840 56.100 -0.167 0.000 0.917 111 R CB 1.958 32.102 30.300 -0.260 0.000 1.252 111 R HN 0.057 nan 8.270 nan 0.000 0.456 112 G N 1.745 110.392 108.800 -0.255 0.000 2.454 112 G HA2 0.697 4.818 3.960 0.268 0.000 0.329 112 G HA3 0.697 4.818 3.960 0.268 0.000 0.329 112 G C -1.576 173.136 174.900 -0.313 0.000 1.177 112 G CA -0.223 44.806 45.100 -0.119 0.000 0.951 112 G HN 0.368 nan 8.290 nan 0.000 0.485 113 Y N -0.386 120.023 120.300 0.183 0.000 2.524 113 Y HA 0.566 5.275 4.550 0.265 0.000 0.347 113 Y C -0.299 175.798 175.900 0.329 0.000 1.005 113 Y CA -0.979 57.244 58.100 0.205 0.000 1.025 113 Y CB 2.831 41.389 38.460 0.163 0.000 1.275 113 Y HN 0.634 nan 8.280 nan 0.000 0.460 114 H N 3.369 122.664 119.070 0.375 0.000 3.240 114 H HA 0.275 5.010 4.556 0.298 0.000 0.329 114 H C -1.928 173.643 175.328 0.404 0.000 1.024 114 H CA -0.582 55.700 56.048 0.390 0.000 1.487 114 H CB 1.599 31.543 29.762 0.304 0.000 1.909 114 H HN 0.932 nan 8.280 nan 0.000 0.465 115 Q N 4.198 124.143 119.800 0.243 0.000 2.340 115 Q HA 0.461 4.962 4.340 0.268 0.000 0.276 115 Q C -1.688 174.472 176.000 0.267 0.000 1.048 115 Q CA -1.105 54.902 55.803 0.341 0.000 0.832 115 Q CB 3.037 31.963 28.738 0.313 0.000 1.373 115 Q HN 0.420 nan 8.270 nan 0.000 0.409 116 D N 0.591 121.205 120.400 0.355 0.000 2.457 116 D HA 0.732 5.532 4.640 0.268 0.000 0.240 116 D C -1.214 175.294 176.300 0.346 0.000 1.041 116 D CA -0.438 53.765 54.000 0.340 0.000 0.861 116 D CB 2.293 43.342 40.800 0.416 0.000 1.394 116 D HN 0.700 nan 8.370 nan 0.000 0.473 117 A N 1.410 124.408 122.820 0.296 0.000 2.449 117 A HA 0.507 4.988 4.320 0.268 0.000 0.302 117 A C -1.892 175.861 177.584 0.283 0.000 1.048 117 A CA -0.661 51.550 52.037 0.290 0.000 0.708 117 A CB 1.593 20.722 19.000 0.215 0.000 1.274 117 A HN 0.477 nan 8.150 nan 0.000 0.410 118 Y N 1.437 121.809 120.300 0.120 0.000 2.364 118 Y HA 0.446 5.141 4.550 0.242 0.000 0.340 118 Y C -0.043 175.880 175.900 0.039 0.000 0.975 118 Y CA -0.765 57.355 58.100 0.032 0.000 1.089 118 Y CB 1.161 39.598 38.460 -0.038 0.000 1.192 118 Y HN 0.889 nan 8.280 nan 0.000 0.454 119 D N 4.363 124.543 120.400 -0.366 0.000 2.737 119 D HA -0.191 4.610 4.640 0.268 0.000 0.233 119 D C 1.131 177.358 176.300 -0.123 0.000 1.155 119 D CA 1.940 55.741 54.000 -0.331 0.000 0.667 119 D CB -1.176 39.311 40.800 -0.522 0.000 1.060 119 D HN 1.240 nan 8.370 nan 0.000 0.427 120 G N -0.395 108.388 108.800 -0.028 0.000 2.159 120 G HA2 -0.347 3.773 3.960 0.268 0.000 0.256 120 G HA3 -0.347 3.773 3.960 0.268 0.000 0.256 120 G C 0.194 175.119 174.900 0.043 0.000 0.977 120 G CA 0.874 45.981 45.100 0.012 0.000 0.652 120 G HN 0.743 nan 8.290 nan 0.000 0.531 121 K N 0.055 120.497 120.400 0.070 0.000 2.318 121 K HA 0.622 5.102 4.320 0.268 0.000 0.249 121 K C -1.092 175.614 176.600 0.177 0.000 0.942 121 K CA -1.145 55.204 56.287 0.103 0.000 0.808 121 K CB 1.885 34.431 32.500 0.077 0.000 1.189 121 K HN -0.114 nan 8.250 nan 0.000 0.428 122 D N 1.523 122.024 120.400 0.168 0.000 2.571 122 D HA -0.084 4.716 4.640 0.268 0.000 0.231 122 D C -0.180 176.282 176.300 0.270 0.000 1.133 122 D CA 0.562 54.685 54.000 0.205 0.000 0.862 122 D CB 0.280 41.173 40.800 0.155 0.000 1.179 122 D HN 0.605 nan 8.370 nan 0.000 0.474 123 Y N 2.588 122.993 120.300 0.174 0.000 2.808 123 Y HA 0.397 5.115 4.550 0.280 0.000 0.244 123 Y C 0.088 176.063 175.900 0.125 0.000 1.033 123 Y CA -0.012 58.190 58.100 0.169 0.000 1.415 123 Y CB 0.621 39.194 38.460 0.188 0.000 1.420 123 Y HN 0.416 nan 8.280 nan 0.000 0.484 124 I N 0.966 121.638 120.570 0.170 0.000 2.752 124 I HA 0.668 4.999 4.170 0.268 0.000 0.295 124 I C -1.816 174.529 176.117 0.380 0.000 1.219 124 I CA -1.022 60.345 61.300 0.112 0.000 1.030 124 I CB 1.996 39.911 38.000 -0.143 0.000 1.259 124 I HN 0.217 nan 8.210 nan 0.000 0.423 125 A N 6.572 129.656 122.820 0.440 0.000 2.393 125 A HA 0.652 5.133 4.320 0.268 0.000 0.306 125 A C -1.491 176.430 177.584 0.562 0.000 1.050 125 A CA -0.551 51.782 52.037 0.493 0.000 0.724 125 A CB 1.605 20.795 19.000 0.317 0.000 1.248 125 A HN 0.650 nan 8.150 nan 0.000 0.424 126 L N 2.378 123.875 121.223 0.458 0.000 2.410 126 L HA 0.222 4.723 4.340 0.268 0.000 0.273 126 L C 0.149 176.994 176.870 -0.043 0.000 1.152 126 L CA 0.120 54.897 54.840 -0.105 0.000 0.855 126 L CB -0.051 41.892 42.059 -0.194 0.000 1.129 126 L HN 0.718 nan 8.230 nan 0.000 0.463 127 N N 3.097 121.706 118.700 -0.151 0.000 2.354 127 N HA -0.013 4.887 4.740 0.268 0.000 0.246 127 N C 0.728 176.171 175.510 -0.112 0.000 1.285 127 N CA -0.120 52.881 53.050 -0.081 0.000 0.925 127 N CB 0.432 38.871 38.487 -0.079 0.000 1.174 127 N HN 0.715 nan 8.380 nan 0.000 0.478 128 E N 0.187 120.334 120.200 -0.089 0.000 2.204 128 E HA -0.212 4.298 4.350 0.268 0.000 0.195 128 E C 0.335 176.864 176.600 -0.118 0.000 0.990 128 E CA 1.092 57.420 56.400 -0.120 0.000 0.821 128 E CB 0.046 29.689 29.700 -0.096 0.000 0.750 128 E HN 0.560 nan 8.360 nan 0.000 0.477 129 D N 0.481 120.817 120.400 -0.107 0.000 2.351 129 D HA -0.212 4.589 4.640 0.268 0.000 0.216 129 D C 1.068 177.292 176.300 -0.127 0.000 0.968 129 D CA 0.601 54.538 54.000 -0.104 0.000 0.899 129 D CB -0.501 40.244 40.800 -0.090 0.000 0.907 129 D HN 0.402 nan 8.370 nan 0.000 0.514 130 L N -0.914 120.210 121.223 -0.165 0.000 3.839 130 L HA -0.260 4.241 4.340 0.268 0.000 0.416 130 L C 0.467 177.202 176.870 -0.226 0.000 1.195 130 L CA 0.614 55.340 54.840 -0.191 0.000 0.946 130 L CB -2.460 39.528 42.059 -0.118 0.000 1.891 130 L HN 0.106 nan 8.230 nan 0.000 0.963 131 S N -2.627 112.916 115.700 -0.261 0.000 2.648 131 S HA 0.163 4.794 4.470 0.268 0.000 0.270 131 S C 0.476 174.907 174.600 -0.281 0.000 1.082 131 S CA 0.334 58.402 58.200 -0.220 0.000 1.116 131 S CB 1.118 64.245 63.200 -0.121 0.000 1.040 131 S HN 0.631 nan 8.310 nan 0.000 0.572 132 S N -0.156 115.330 115.700 -0.356 0.000 2.704 132 S HA 0.816 5.447 4.470 0.268 0.000 0.296 132 S C -1.829 172.500 174.600 -0.451 0.000 1.138 132 S CA -0.873 57.149 58.200 -0.298 0.000 0.875 132 S CB 1.234 64.382 63.200 -0.085 0.000 1.151 132 S HN 0.372 nan 8.310 nan 0.000 0.500 133 W N -0.036 121.300 121.300 0.060 0.000 2.781 133 W HA 0.604 5.419 4.660 0.258 0.000 0.345 133 W C -0.618 175.927 176.519 0.044 0.000 1.085 133 W CA -0.596 56.794 57.345 0.076 0.000 1.198 133 W CB 2.285 31.797 29.460 0.086 0.000 1.423 133 W HN 0.575 nan 8.180 nan 0.000 0.532 134 T N 2.502 117.245 114.554 0.316 0.000 2.809 134 T HA 0.596 5.107 4.350 0.268 0.000 0.296 134 T C -0.330 174.453 174.700 0.139 0.000 1.015 134 T CA -0.440 61.768 62.100 0.180 0.000 0.954 134 T CB 0.581 69.531 68.868 0.137 0.000 0.950 134 T HN 0.473 nan 8.240 nan 0.000 0.450 135 A N 2.227 125.074 122.820 0.045 0.000 2.290 135 A HA 0.748 5.229 4.320 0.268 0.000 0.310 135 A C 1.365 178.907 177.584 -0.071 0.000 1.202 135 A CA -0.551 51.432 52.037 -0.089 0.000 0.837 135 A CB 0.488 19.391 19.000 -0.163 0.000 1.139 135 A HN 0.936 nan 8.150 nan 0.000 0.509 136 A N 2.131 124.894 122.820 -0.094 0.000 2.014 136 A HA 0.308 4.789 4.320 0.268 0.000 0.218 136 A C 0.654 178.235 177.584 -0.005 0.000 1.163 136 A CA 1.751 53.781 52.037 -0.012 0.000 0.652 136 A CB -0.382 18.644 19.000 0.043 0.000 0.808 136 A HN 0.995 nan 8.150 nan 0.000 0.449 137 D N -5.099 115.269 120.400 -0.055 0.000 2.779 137 D HA 0.195 4.996 4.640 0.268 0.000 0.331 137 D C 0.534 176.776 176.300 -0.096 0.000 1.331 137 D CA 0.278 54.267 54.000 -0.019 0.000 0.866 137 D CB -0.212 40.646 40.800 0.097 0.000 1.409 137 D HN -0.030 nan 8.370 nan 0.000 0.486 138 T N -3.114 111.391 114.554 -0.082 0.000 2.995 138 T HA 0.107 4.617 4.350 0.268 0.000 0.269 138 T C 1.837 176.385 174.700 -0.254 0.000 1.091 138 T CA 1.263 63.275 62.100 -0.146 0.000 1.128 138 T CB -0.540 68.261 68.868 -0.113 0.000 0.891 138 T HN 0.586 nan 8.240 nan 0.000 0.492 139 A N 2.036 124.688 122.820 -0.281 0.000 1.855 139 A HA 0.384 4.865 4.320 0.268 0.000 0.215 139 A C 2.825 180.173 177.584 -0.393 0.000 1.191 139 A CA 1.644 53.419 52.037 -0.437 0.000 0.613 139 A CB -1.425 17.214 19.000 -0.601 0.000 0.829 139 A HN 0.718 nan 8.150 nan 0.000 0.442 140 A N -0.746 121.799 122.820 -0.457 0.000 2.019 140 A HA -0.188 4.293 4.320 0.268 0.000 0.219 140 A C 2.039 179.312 177.584 -0.517 0.000 1.164 140 A CA 1.587 53.132 52.037 -0.820 0.000 0.644 140 A CB -0.544 17.802 19.000 -1.091 0.000 0.805 140 A HN 0.676 nan 8.150 nan 0.000 0.449 141 Q N -0.579 119.000 119.800 -0.367 0.000 2.226 141 Q HA -0.126 4.375 4.340 0.268 0.000 0.204 141 Q C 1.796 177.607 176.000 -0.315 0.000 0.975 141 Q CA 1.087 56.718 55.803 -0.286 0.000 0.866 141 Q CB -0.235 28.381 28.738 -0.203 0.000 0.915 141 Q HN 0.610 nan 8.270 nan 0.000 0.440 142 I N 0.347 120.680 120.570 -0.396 0.000 2.202 142 I HA -0.213 4.117 4.170 0.268 0.000 0.242 142 I C 2.122 178.025 176.117 -0.357 0.000 1.091 142 I CA 1.473 62.526 61.300 -0.412 0.000 1.368 142 I CB -1.499 36.084 38.000 -0.696 0.000 1.058 142 I HN 0.186 nan 8.210 nan 0.000 0.410 143 T N 0.554 114.873 114.554 -0.391 0.000 2.684 143 T HA -0.277 4.233 4.350 0.268 0.000 0.267 143 T C 1.873 176.108 174.700 -0.776 0.000 1.036 143 T CA 1.771 63.520 62.100 -0.586 0.000 1.148 143 T CB -0.288 68.189 68.868 -0.652 0.000 0.863 143 T HN 0.393 nan 8.240 nan 0.000 0.436 144 Q N 0.702 120.128 119.800 -0.622 0.000 2.061 144 Q HA -0.170 4.331 4.340 0.268 0.000 0.204 144 Q C 2.446 178.282 176.000 -0.274 0.000 0.984 144 Q CA 1.462 56.957 55.803 -0.512 0.000 0.846 144 Q CB -0.041 28.515 28.738 -0.303 0.000 0.902 144 Q HN 0.468 nan 8.270 nan 0.000 0.421 145 R N 0.073 120.449 120.500 -0.208 0.000 2.081 145 R HA -0.110 4.391 4.340 0.268 0.000 0.235 145 R C 2.421 178.686 176.300 -0.059 0.000 1.131 145 R CA 1.691 57.728 56.100 -0.105 0.000 0.960 145 R CB -0.113 30.122 30.300 -0.108 0.000 0.856 145 R HN 0.200 nan 8.270 nan 0.000 0.436 146 K N -0.562 119.784 120.400 -0.090 0.000 2.057 146 K HA -0.150 4.330 4.320 0.268 0.000 0.206 146 K C 1.799 178.508 176.600 0.180 0.000 1.050 146 K CA 1.159 57.462 56.287 0.026 0.000 0.935 146 K CB -0.058 32.458 32.500 0.026 0.000 0.715 146 K HN 0.233 nan 8.250 nan 0.000 0.439 147 W N 1.880 123.071 121.300 -0.182 0.000 2.436 147 W HA -0.023 4.774 4.660 0.229 0.000 0.284 147 W C 1.763 178.256 176.519 -0.043 0.000 1.225 147 W CA 0.359 57.586 57.345 -0.197 0.000 1.271 147 W CB -0.608 28.535 29.460 -0.528 0.000 1.114 147 W HN 0.203 nan 8.180 nan 0.000 0.559 148 E N 0.053 120.365 120.200 0.187 0.000 2.072 148 E HA -0.135 4.376 4.350 0.268 0.000 0.191 148 E C 2.351 179.027 176.600 0.128 0.000 0.985 148 E CA 1.493 58.011 56.400 0.195 0.000 0.801 148 E CB -0.435 29.355 29.700 0.150 0.000 0.750 148 E HN 0.101 nan 8.360 nan 0.000 0.452 149 A N 1.135 124.009 122.820 0.090 0.000 1.972 149 A HA -0.066 4.415 4.320 0.268 0.000 0.219 149 A C 2.204 179.823 177.584 0.059 0.000 1.169 149 A CA 1.621 53.694 52.037 0.061 0.000 0.635 149 A CB -0.323 18.702 19.000 0.042 0.000 0.810 149 A HN 0.268 nan 8.150 nan 0.000 0.446 150 A N -1.919 120.945 122.820 0.073 0.000 2.308 150 A HA 0.378 4.859 4.320 0.268 0.000 0.217 150 A C 1.022 178.624 177.584 0.030 0.000 1.216 150 A CA 0.232 52.293 52.037 0.039 0.000 0.864 150 A CB -0.220 18.795 19.000 0.025 0.000 0.902 150 A HN 0.427 nan 8.150 nan 0.000 0.499 151 R N -1.313 119.230 120.500 0.072 0.000 3.422 151 R HA -0.160 4.341 4.340 0.268 0.000 0.267 151 R C 0.670 176.999 176.300 0.049 0.000 1.074 151 R CA 0.479 56.622 56.100 0.072 0.000 0.718 151 R CB -2.355 27.967 30.300 0.037 0.000 1.157 151 R HN 0.346 nan 8.270 nan 0.000 0.440 152 V N -0.441 119.514 119.914 0.069 0.000 2.358 152 V HA -0.291 3.990 4.120 0.268 0.000 0.246 152 V C 2.621 178.755 176.094 0.067 0.000 1.047 152 V CA 2.332 64.612 62.300 -0.032 0.000 1.035 152 V CB -0.431 31.233 31.823 -0.265 0.000 0.658 152 V HN 0.680 nan 8.190 nan 0.000 0.452 153 A N -0.124 122.838 122.820 0.237 0.000 1.908 153 A HA -0.276 4.205 4.320 0.268 0.000 0.218 153 A C 2.139 179.689 177.584 -0.057 0.000 1.181 153 A CA 2.106 54.141 52.037 -0.004 0.000 0.627 153 A CB -0.482 18.412 19.000 -0.177 0.000 0.818 153 A HN 0.603 nan 8.150 nan 0.000 0.445 154 E N -0.375 119.817 120.200 -0.013 0.000 2.150 154 E HA -0.181 4.330 4.350 0.268 0.000 0.193 154 E C 2.275 178.860 176.600 -0.025 0.000 0.985 154 E CA 1.350 57.736 56.400 -0.023 0.000 0.814 154 E CB -0.144 29.552 29.700 -0.006 0.000 0.752 154 E HN 0.758 nan 8.360 nan 0.000 0.466 155 Q N 0.067 119.845 119.800 -0.036 0.000 2.079 155 Q HA -0.091 4.409 4.340 0.268 0.000 0.200 155 Q C 2.246 178.226 176.000 -0.035 0.000 0.974 155 Q CA 0.895 56.672 55.803 -0.045 0.000 0.840 155 Q CB -0.027 28.661 28.738 -0.083 0.000 0.898 155 Q HN 0.300 nan 8.270 nan 0.000 0.430 156 L N 0.327 121.509 121.223 -0.068 0.000 2.056 156 L HA -0.171 4.330 4.340 0.268 0.000 0.207 156 L C 2.695 179.591 176.870 0.043 0.000 1.078 156 L CA 1.093 55.910 54.840 -0.037 0.000 0.749 156 L CB -0.404 41.579 42.059 -0.126 0.000 0.901 156 L HN 0.198 nan 8.230 nan 0.000 0.433 157 R N 0.463 120.956 120.500 -0.012 0.000 2.103 157 R HA -0.233 4.267 4.340 0.268 0.000 0.242 157 R C 2.271 178.582 176.300 0.019 0.000 1.142 157 R CA 1.702 57.797 56.100 -0.008 0.000 0.960 157 R CB -0.278 29.997 30.300 -0.041 0.000 0.858 157 R HN 0.356 nan 8.270 nan 0.000 0.439 158 A N -0.040 122.796 122.820 0.027 0.000 1.933 158 A HA -0.219 4.261 4.320 0.268 0.000 0.218 158 A C 2.009 179.633 177.584 0.066 0.000 1.175 158 A CA 1.389 53.447 52.037 0.035 0.000 0.628 158 A CB -0.826 18.194 19.000 0.032 0.000 0.814 158 A HN 0.662 nan 8.150 nan 0.000 0.444 159 Y N 0.354 120.654 120.300 -0.000 0.000 2.163 159 Y HA -0.087 4.629 4.550 0.277 0.000 0.288 159 Y C 1.894 177.841 175.900 0.078 0.000 1.136 159 Y CA 1.813 59.931 58.100 0.031 0.000 1.147 159 Y CB -0.315 38.139 38.460 -0.010 0.000 0.987 159 Y HN 0.186 nan 8.280 nan 0.000 0.509 160 L N 0.623 121.850 121.223 0.006 0.000 2.093 160 L HA -0.169 4.331 4.340 0.268 0.000 0.208 160 L C 2.515 179.343 176.870 -0.070 0.000 1.085 160 L CA 1.881 56.707 54.840 -0.023 0.000 0.755 160 L CB -0.652 41.485 42.059 0.129 0.000 0.904 160 L HN 0.425 nan 8.230 nan 0.000 0.435 161 E N -0.156 120.015 120.200 -0.047 0.000 2.371 161 E HA -0.029 4.482 4.350 0.268 0.000 0.194 161 E C 1.634 178.203 176.600 -0.051 0.000 1.012 161 E CA 0.839 57.215 56.400 -0.040 0.000 0.860 161 E CB 0.117 29.801 29.700 -0.026 0.000 0.811 161 E HN 0.368 nan 8.360 nan 0.000 0.502 162 G N 1.344 110.099 108.800 -0.075 0.000 2.583 162 G HA2 -0.025 4.096 3.960 0.268 0.000 0.214 162 G HA3 -0.025 4.096 3.960 0.268 0.000 0.214 162 G C 1.141 176.006 174.900 -0.059 0.000 2.072 162 G CA 0.079 45.151 45.100 -0.048 0.000 0.745 162 G HN 0.115 nan 8.290 nan 0.000 0.762 163 E N -0.453 119.712 120.200 -0.057 0.000 2.085 163 E HA -0.185 4.326 4.350 0.268 0.000 0.194 163 E C 2.463 179.071 176.600 0.013 0.000 0.994 163 E CA 1.160 57.617 56.400 0.096 0.000 0.801 163 E CB -0.271 29.538 29.700 0.180 0.000 0.743 163 E HN 0.325 nan 8.360 nan 0.000 0.453 164 c N 0.461 118.811 118.600 -0.416 0.000 2.413 164 c HA -0.134 4.597 4.570 0.268 0.000 0.276 164 c C 2.749 176.851 174.090 0.019 0.000 1.236 164 c CA 0.822 57.033 56.329 -0.196 0.000 1.735 164 c CB -0.800 41.550 42.510 -0.266 0.000 2.031 164 c HN 0.205 nan 8.230 nan 0.000 0.474 165 V N 0.525 120.422 119.914 -0.027 0.000 2.358 165 V HA -0.183 4.097 4.120 0.268 0.000 0.246 165 V C 2.365 178.439 176.094 -0.034 0.000 1.047 165 V CA 2.437 64.731 62.300 -0.009 0.000 1.035 165 V CB -0.773 31.037 31.823 -0.022 0.000 0.658 165 V HN 0.596 nan 8.190 nan 0.000 0.452 166 E N -1.161 119.011 120.200 -0.047 0.000 2.072 166 E HA -0.223 4.288 4.350 0.268 0.000 0.191 166 E C 2.012 178.448 176.600 -0.272 0.000 0.985 166 E CA 1.685 57.994 56.400 -0.150 0.000 0.801 166 E CB -0.203 29.398 29.700 -0.165 0.000 0.750 166 E HN 0.706 nan 8.360 nan 0.000 0.452 167 W N 0.465 121.642 121.300 -0.205 0.000 2.418 167 W HA -0.051 4.775 4.660 0.275 0.000 0.292 167 W C 2.071 178.187 176.519 -0.672 0.000 1.213 167 W CA 0.105 57.193 57.345 -0.428 0.000 1.283 167 W CB -0.437 28.869 29.460 -0.256 0.000 1.119 167 W HN 0.114 nan 8.180 nan 0.000 0.542 168 L N 1.270 122.429 121.223 -0.108 0.000 2.013 168 L HA -0.196 4.305 4.340 0.268 0.000 0.212 168 L C 2.267 179.043 176.870 -0.156 0.000 1.073 168 L CA 1.938 56.740 54.840 -0.063 0.000 0.753 168 L CB -0.891 41.200 42.059 0.052 0.000 0.890 168 L HN -0.045 nan 8.230 nan 0.000 0.432 169 R N -0.908 119.495 120.500 -0.161 0.000 2.081 169 R HA -0.181 4.320 4.340 0.268 0.000 0.235 169 R C 2.455 178.628 176.300 -0.211 0.000 1.131 169 R CA 1.634 57.638 56.100 -0.161 0.000 0.960 169 R CB -0.457 29.761 30.300 -0.135 0.000 0.856 169 R HN 0.398 nan 8.270 nan 0.000 0.436 170 R N 0.109 120.429 120.500 -0.300 0.000 2.083 170 R HA -0.203 4.298 4.340 0.268 0.000 0.237 170 R C 1.860 178.076 176.300 -0.141 0.000 1.137 170 R CA 1.763 57.694 56.100 -0.281 0.000 0.951 170 R CB -0.266 29.768 30.300 -0.443 0.000 0.851 170 R HN 0.202 nan 8.270 nan 0.000 0.434 171 Y N 0.827 121.041 120.300 -0.144 0.000 2.181 171 Y HA -0.150 4.559 4.550 0.265 0.000 0.288 171 Y C 2.196 177.738 175.900 -0.597 0.000 1.146 171 Y CA 0.805 58.705 58.100 -0.335 0.000 1.164 171 Y CB -0.740 37.489 38.460 -0.385 0.000 0.982 171 Y HN 0.066 nan 8.280 nan 0.000 0.515 172 L N -0.339 120.691 121.223 -0.323 0.000 2.083 172 L HA -0.215 4.285 4.340 0.268 0.000 0.209 172 L C 2.486 179.173 176.870 -0.304 0.000 1.083 172 L CA 1.802 56.400 54.840 -0.403 0.000 0.752 172 L CB -0.394 41.442 42.059 -0.372 0.000 0.899 172 L HN 0.142 nan 8.230 nan 0.000 0.433 173 E N 0.486 120.561 120.200 -0.208 0.000 2.046 173 E HA -0.167 4.343 4.350 0.268 0.000 0.190 173 E C 1.920 178.448 176.600 -0.120 0.000 0.982 173 E CA 1.279 57.595 56.400 -0.141 0.000 0.800 173 E CB -0.057 29.579 29.700 -0.106 0.000 0.756 173 E HN 0.280 nan 8.360 nan 0.000 0.449 174 N N -0.054 118.589 118.700 -0.095 0.000 2.223 174 N HA -0.066 4.835 4.740 0.268 0.000 0.185 174 N C 1.301 176.785 175.510 -0.043 0.000 1.016 174 N CA 1.418 54.464 53.050 -0.008 0.000 0.863 174 N CB -0.436 38.123 38.487 0.121 0.000 0.983 174 N HN 0.290 nan 8.380 nan 0.000 0.429 175 G N 0.815 109.414 108.800 -0.335 0.000 3.448 175 G HA2 -0.021 4.100 3.960 0.268 0.000 0.261 175 G HA3 -0.021 4.100 3.960 0.268 0.000 0.261 175 G C 1.183 175.877 174.900 -0.344 0.000 1.173 175 G CA -0.240 44.518 45.100 -0.570 0.000 0.835 175 G HN 0.394 nan 8.290 nan 0.000 0.534 176 K N 0.479 120.759 120.400 -0.201 0.000 2.280 176 K HA -0.084 4.396 4.320 0.268 0.000 0.202 176 K C 1.702 178.257 176.600 -0.075 0.000 1.047 176 K CA 1.335 57.538 56.287 -0.139 0.000 0.942 176 K CB -0.070 32.374 32.500 -0.093 0.000 0.739 176 K HN 0.386 nan 8.250 nan 0.000 0.457 177 E N 1.282 121.456 120.200 -0.044 0.000 2.110 177 E HA -0.185 4.325 4.350 0.268 0.000 0.193 177 E C 1.350 177.944 176.600 -0.010 0.000 0.988 177 E CA 2.039 58.434 56.400 -0.008 0.000 0.804 177 E CB 0.113 29.824 29.700 0.019 0.000 0.745 177 E HN 0.641 nan 8.360 nan 0.000 0.458 178 T N -2.002 112.532 114.554 -0.032 0.000 3.085 178 T HA 0.128 4.639 4.350 0.268 0.000 0.241 178 T C 2.035 176.688 174.700 -0.077 0.000 0.988 178 T CA -0.059 62.010 62.100 -0.051 0.000 1.117 178 T CB -0.491 68.370 68.868 -0.011 0.000 0.978 178 T HN 0.071 nan 8.240 nan 0.000 0.454 179 L N 0.882 122.031 121.223 -0.124 0.000 2.191 179 L HA 0.047 4.547 4.340 0.268 0.000 0.212 179 L C 2.218 179.097 176.870 0.014 0.000 1.103 179 L CA 1.255 56.038 54.840 -0.095 0.000 0.769 179 L CB -0.598 41.255 42.059 -0.343 0.000 0.908 179 L HN 0.347 nan 8.230 nan 0.000 0.438 180 Q N -0.198 119.594 119.800 -0.014 0.000 2.201 180 Q HA 0.177 4.678 4.340 0.268 0.000 0.236 180 Q C 0.071 176.130 176.000 0.098 0.000 0.857 180 Q CA -0.095 55.747 55.803 0.065 0.000 1.025 180 Q CB 0.637 29.380 28.738 0.008 0.000 1.124 180 Q HN 0.236 nan 8.270 nan 0.000 0.473 181 R N 0.725 121.297 120.500 0.121 0.000 2.480 181 R HA 0.611 5.111 4.340 0.268 0.000 0.306 181 R C -1.424 175.027 176.300 0.251 0.000 0.958 181 R CA -0.289 55.895 56.100 0.140 0.000 0.861 181 R CB 1.351 31.701 30.300 0.084 0.000 1.171 181 R HN 0.094 nan 8.270 nan 0.000 0.445 182 A N 3.914 126.887 122.820 0.254 0.000 2.274 182 A HA 0.327 4.807 4.320 0.268 0.000 0.309 182 A C -0.977 176.797 177.584 0.318 0.000 1.226 182 A CA -0.681 51.565 52.037 0.350 0.000 0.853 182 A CB 0.739 19.901 19.000 0.270 0.000 1.146 182 A HN 0.712 nan 8.150 nan 0.000 0.518 183 D N 4.612 125.241 120.400 0.382 0.000 2.329 183 D HA 0.383 5.183 4.640 0.268 0.000 0.232 183 D C -2.442 173.989 176.300 0.218 0.000 1.088 183 D CA -0.999 53.157 54.000 0.261 0.000 0.835 183 D CB 1.626 42.566 40.800 0.233 0.000 1.078 183 D HN 0.319 nan 8.370 nan 0.000 0.495 184 P HA 0.174 nan 4.420 nan 0.000 0.272 184 P C -2.596 174.698 177.300 -0.012 0.000 1.230 184 P CA -1.309 61.809 63.100 0.030 0.000 0.788 184 P CB 0.022 31.772 31.700 0.084 0.000 0.949 185 P HA 0.158 nan 4.420 nan 0.000 0.271 185 P C -0.542 176.814 177.300 0.093 0.000 1.216 185 P CA 0.047 63.183 63.100 0.060 0.000 0.776 185 P CB 0.574 32.211 31.700 -0.105 0.000 0.881 186 K N 1.538 122.030 120.400 0.153 0.000 2.276 186 K HA 0.390 4.871 4.320 0.268 0.000 0.285 186 K C 0.522 177.243 176.600 0.203 0.000 1.062 186 K CA -0.290 56.077 56.287 0.134 0.000 0.918 186 K CB 0.497 33.059 32.500 0.104 0.000 1.055 186 K HN 0.494 nan 8.250 nan 0.000 0.477 187 T N 0.271 114.938 114.554 0.187 0.000 2.887 187 T HA 0.523 5.033 4.350 0.268 0.000 0.288 187 T C -0.614 174.290 174.700 0.340 0.000 1.021 187 T CA -0.934 61.319 62.100 0.254 0.000 1.000 187 T CB 1.454 70.401 68.868 0.132 0.000 1.034 187 T HN 0.808 nan 8.240 nan 0.000 0.467 188 H N -0.834 118.354 119.070 0.196 0.000 3.003 188 H HA 0.601 5.318 4.556 0.268 0.000 0.327 188 H C -2.198 173.327 175.328 0.328 0.000 1.353 188 H CA -1.016 55.148 56.048 0.195 0.000 1.142 188 H CB 0.889 30.723 29.762 0.120 0.000 1.864 188 H HN 0.582 nan 8.280 nan 0.000 0.529 189 V N 2.072 122.124 119.914 0.231 0.000 2.495 189 V HA 0.477 4.758 4.120 0.268 0.000 0.298 189 V C 0.405 176.681 176.094 0.303 0.000 1.031 189 V CA -0.151 62.318 62.300 0.283 0.000 0.871 189 V CB 1.429 33.492 31.823 0.400 0.000 0.988 189 V HN 1.055 nan 8.190 nan 0.000 0.432 190 T N 0.440 115.127 114.554 0.222 0.000 2.950 190 T HA 0.557 5.068 4.350 0.268 0.000 0.288 190 T C -0.701 173.804 174.700 -0.326 0.000 1.035 190 T CA -0.649 61.486 62.100 0.057 0.000 1.028 190 T CB 1.923 70.884 68.868 0.155 0.000 1.109 190 T HN 0.742 nan 8.240 nan 0.000 0.514 191 H N 0.865 119.465 119.070 -0.784 0.000 2.609 191 H HA 0.296 5.013 4.556 0.268 0.000 0.344 191 H C -1.151 173.611 175.328 -0.943 0.000 1.040 191 H CA -0.635 54.807 56.048 -1.011 0.000 1.216 191 H CB 0.972 29.853 29.762 -1.467 0.000 1.529 191 H HN 0.745 nan 8.280 nan 0.000 0.519 192 H N 5.551 124.221 119.070 -0.667 0.000 2.953 192 H HA 0.213 4.930 4.556 0.268 0.000 0.290 192 H C -2.632 172.395 175.328 -0.503 0.000 1.113 192 H CA -1.866 53.918 56.048 -0.439 0.000 1.454 192 H CB 1.341 30.933 29.762 -0.284 0.000 1.525 192 H HN 0.475 nan 8.280 nan 0.000 0.505 193 P HA 0.007 nan 4.420 nan 0.000 0.262 193 P C 0.744 177.952 177.300 -0.155 0.000 1.182 193 P CA 0.424 63.362 63.100 -0.270 0.000 0.761 193 P CB 1.080 32.696 31.700 -0.140 0.000 0.795 194 I N 0.604 121.093 120.570 -0.135 0.000 3.172 194 I HA 0.015 4.346 4.170 0.268 0.000 0.278 194 I C 1.113 177.205 176.117 -0.041 0.000 1.174 194 I CA 0.773 62.024 61.300 -0.082 0.000 1.445 194 I CB 0.166 38.116 38.000 -0.083 0.000 1.175 194 I HN 0.420 nan 8.210 nan 0.000 0.447 195 S N -1.544 114.139 115.700 -0.029 0.000 2.727 195 S HA 0.272 4.903 4.470 0.268 0.000 0.278 195 S C -0.164 174.416 174.600 -0.033 0.000 1.186 195 S CA -0.687 57.516 58.200 0.004 0.000 0.836 195 S CB 1.183 64.439 63.200 0.094 0.000 1.186 195 S HN -0.072 nan 8.310 nan 0.000 0.499 196 D N 0.273 120.615 120.400 -0.098 0.000 2.263 196 D HA -0.020 4.781 4.640 0.268 0.000 0.208 196 D C 1.377 177.533 176.300 -0.239 0.000 0.971 196 D CA 1.313 55.192 54.000 -0.201 0.000 0.867 196 D CB -0.255 40.363 40.800 -0.304 0.000 0.929 196 D HN 0.582 nan 8.370 nan 0.000 0.492 197 H N -0.088 118.975 119.070 -0.011 0.000 2.497 197 H HA 0.150 4.866 4.556 0.268 0.000 0.282 197 H C 0.787 176.101 175.328 -0.023 0.000 1.003 197 H CA 0.679 56.720 56.048 -0.011 0.000 1.307 197 H CB 0.984 30.737 29.762 -0.014 0.000 1.437 197 H HN 0.376 nan 8.280 nan 0.000 0.544 198 E N -0.123 120.115 120.200 0.064 0.000 2.437 198 E HA 0.684 5.194 4.350 0.268 0.000 0.280 198 E C -1.665 174.872 176.600 -0.105 0.000 1.044 198 E CA -1.227 55.162 56.400 -0.019 0.000 0.826 198 E CB 2.133 31.818 29.700 -0.025 0.000 1.358 198 E HN 0.038 nan 8.360 nan 0.000 0.459 199 A N 0.624 123.327 122.820 -0.194 0.000 2.594 199 A HA 0.610 5.091 4.320 0.268 0.000 0.295 199 A C -0.957 176.398 177.584 -0.381 0.000 1.071 199 A CA -0.682 51.142 52.037 -0.355 0.000 0.685 199 A CB 2.017 20.663 19.000 -0.590 0.000 1.285 199 A HN 0.442 nan 8.150 nan 0.000 0.405 200 T N 2.108 116.437 114.554 -0.377 0.000 2.817 200 T HA 0.507 5.018 4.350 0.268 0.000 0.293 200 T C -0.175 174.287 174.700 -0.396 0.000 0.964 200 T CA 0.168 62.071 62.100 -0.328 0.000 1.085 200 T CB -0.031 68.716 68.868 -0.202 0.000 0.921 200 T HN 0.398 nan 8.240 nan 0.000 0.502 201 L N 3.934 124.887 121.223 -0.451 0.000 2.282 201 L HA 0.572 5.073 4.340 0.268 0.000 0.288 201 L C 0.463 177.243 176.870 -0.150 0.000 1.033 201 L CA -0.682 53.932 54.840 -0.377 0.000 0.807 201 L CB 1.170 42.867 42.059 -0.604 0.000 1.209 201 L HN 0.424 nan 8.230 nan 0.000 0.423 202 R N 2.810 123.342 120.500 0.053 0.000 2.439 202 R HA 0.428 4.929 4.340 0.268 0.000 0.310 202 R C -1.355 175.032 176.300 0.145 0.000 0.955 202 R CA -0.440 55.670 56.100 0.016 0.000 0.853 202 R CB 1.628 31.731 30.300 -0.328 0.000 1.171 202 R HN 0.700 nan 8.270 nan 0.000 0.449 203 c N 6.598 125.329 118.600 0.220 0.000 2.273 203 c HA 0.558 5.289 4.570 0.268 0.000 0.328 203 c C -1.013 173.076 174.090 -0.001 0.000 1.275 203 c CA -0.608 55.769 56.329 0.080 0.000 1.704 203 c CB -0.573 41.810 42.510 -0.212 0.000 2.326 203 c HN 0.883 nan 8.230 nan 0.000 0.517 204 W N 4.197 125.505 121.300 0.014 0.000 2.551 204 W HA 0.633 5.454 4.660 0.267 0.000 0.330 204 W C -0.062 176.553 176.519 0.161 0.000 1.063 204 W CA -0.418 56.999 57.345 0.119 0.000 1.222 204 W CB 1.487 30.948 29.460 0.001 0.000 1.349 204 W HN 0.889 nan 8.180 nan 0.000 0.536 205 A N 4.205 127.315 122.820 0.483 0.000 2.353 205 A HA 0.867 5.348 4.320 0.268 0.000 0.299 205 A C -1.488 176.468 177.584 0.620 0.000 1.089 205 A CA -0.590 51.689 52.037 0.404 0.000 0.736 205 A CB 0.589 19.663 19.000 0.125 0.000 1.195 205 A HN 0.678 nan 8.150 nan 0.000 0.447 206 L N 1.332 122.862 121.223 0.510 0.000 2.370 206 L HA 0.738 5.239 4.340 0.268 0.000 0.266 206 L C 1.130 178.173 176.870 0.288 0.000 1.002 206 L CA -0.229 54.839 54.840 0.381 0.000 0.818 206 L CB 2.182 44.407 42.059 0.276 0.000 1.325 206 L HN 1.291 nan 8.230 nan 0.000 0.418 207 G N 1.635 110.501 108.800 0.110 0.000 2.160 207 G HA2 -0.292 3.828 3.960 0.268 0.000 0.251 207 G HA3 -0.292 3.828 3.960 0.268 0.000 0.251 207 G C -0.271 174.701 174.900 0.120 0.000 1.008 207 G CA 0.504 45.642 45.100 0.064 0.000 0.724 207 G HN 0.552 nan 8.290 nan 0.000 0.514 208 F N -1.263 118.748 119.950 0.102 0.000 2.399 208 F HA 0.859 5.547 4.527 0.267 0.000 0.328 208 F C -0.190 175.804 175.800 0.324 0.000 1.084 208 F CA -2.560 55.469 58.000 0.049 0.000 1.053 208 F CB 1.175 40.006 39.000 -0.282 0.000 1.209 208 F HN 0.181 nan 8.300 nan 0.000 0.502 209 Y N 3.150 123.719 120.300 0.449 0.000 2.442 209 Y HA 0.479 5.189 4.550 0.266 0.000 0.330 209 Y C -2.928 173.291 175.900 0.531 0.000 1.100 209 Y CA -2.338 56.056 58.100 0.490 0.000 1.034 209 Y CB 2.346 40.997 38.460 0.319 0.000 1.285 209 Y HN 0.522 nan 8.280 nan 0.000 0.440 210 P HA 0.227 nan 4.420 nan 0.000 0.297 210 P C -0.139 177.136 177.300 -0.042 0.000 1.303 210 P CA 0.340 63.026 63.100 -0.688 0.000 0.753 210 P CB 0.997 32.337 31.700 -0.600 0.000 1.281 211 A N -1.115 121.460 122.820 -0.407 0.000 2.014 211 A HA -0.089 4.391 4.320 0.268 0.000 0.218 211 A C 1.141 178.720 177.584 -0.008 0.000 1.163 211 A CA 0.997 52.749 52.037 -0.475 0.000 0.652 211 A CB -1.114 17.156 19.000 -1.218 0.000 0.808 211 A HN 0.579 nan 8.150 nan 0.000 0.449 212 E N -0.006 120.136 120.200 -0.096 0.000 2.417 212 E HA 0.389 4.899 4.350 0.268 0.000 0.261 212 E C -0.564 176.006 176.600 -0.050 0.000 1.000 212 E CA 0.460 56.805 56.400 -0.092 0.000 0.919 212 E CB 0.018 29.630 29.700 -0.147 0.000 0.955 212 E HN 0.411 nan 8.360 nan 0.000 0.455 213 I N 2.837 123.372 120.570 -0.060 0.000 2.882 213 I HA 0.349 4.679 4.170 0.268 0.000 0.298 213 I C -1.438 174.623 176.117 -0.093 0.000 1.462 213 I CA -0.333 60.906 61.300 -0.102 0.000 1.000 213 I CB 2.066 39.880 38.000 -0.310 0.000 1.340 213 I HN 0.666 nan 8.210 nan 0.000 0.462 214 T N 4.906 119.407 114.554 -0.088 0.000 2.812 214 T HA 0.685 5.195 4.350 0.268 0.000 0.282 214 T C -0.924 173.734 174.700 -0.070 0.000 0.990 214 T CA -0.682 61.378 62.100 -0.066 0.000 0.960 214 T CB 1.420 70.258 68.868 -0.049 0.000 0.948 214 T HN 0.402 nan 8.240 nan 0.000 0.438 215 L N 3.599 124.784 121.223 -0.063 0.000 2.356 215 L HA 0.737 5.238 4.340 0.268 0.000 0.277 215 L C 0.094 176.933 176.870 -0.051 0.000 0.996 215 L CA -0.719 54.075 54.840 -0.075 0.000 0.822 215 L CB 2.223 44.239 42.059 -0.072 0.000 1.256 215 L HN 1.062 nan 8.230 nan 0.000 0.413 216 T N -2.129 112.387 114.554 -0.064 0.000 2.903 216 T HA 0.550 5.061 4.350 0.268 0.000 0.299 216 T C -1.301 173.386 174.700 -0.021 0.000 1.093 216 T CA -0.745 61.354 62.100 -0.002 0.000 1.002 216 T CB 1.498 70.367 68.868 0.003 0.000 1.127 216 T HN 0.367 nan 8.240 nan 0.000 0.488 217 W N 0.964 122.338 121.300 0.124 0.000 2.520 217 W HA 0.601 5.421 4.660 0.267 0.000 0.323 217 W C 0.231 176.831 176.519 0.134 0.000 1.062 217 W CA -0.576 56.880 57.345 0.184 0.000 1.215 217 W CB 1.813 31.386 29.460 0.188 0.000 1.340 217 W HN 0.662 nan 8.180 nan 0.000 0.516 218 Q N 2.225 122.299 119.800 0.456 0.000 2.348 218 Q HA 0.540 5.041 4.340 0.268 0.000 0.271 218 Q C -0.705 175.400 176.000 0.174 0.000 1.067 218 Q CA -1.286 54.652 55.803 0.225 0.000 0.839 218 Q CB 2.800 31.590 28.738 0.087 0.000 1.354 218 Q HN 0.349 nan 8.270 nan 0.000 0.447 219 R N 1.623 122.094 120.500 -0.047 0.000 2.409 219 R HA 0.140 4.641 4.340 0.268 0.000 0.313 219 R C -1.053 175.147 176.300 -0.167 0.000 0.953 219 R CA -0.168 55.730 56.100 -0.336 0.000 0.849 219 R CB 0.664 30.621 30.300 -0.572 0.000 1.171 219 R HN 0.687 nan 8.270 nan 0.000 0.458 220 D N 3.564 123.889 120.400 -0.125 0.000 2.751 220 D HA -0.198 4.603 4.640 0.268 0.000 0.233 220 D C 0.680 176.969 176.300 -0.018 0.000 1.149 220 D CA 1.788 55.757 54.000 -0.052 0.000 0.682 220 D CB -1.057 39.706 40.800 -0.060 0.000 1.068 220 D HN 1.086 nan 8.370 nan 0.000 0.429 221 G N -0.277 108.527 108.800 0.006 0.000 2.159 221 G HA2 -0.334 3.787 3.960 0.268 0.000 0.256 221 G HA3 -0.334 3.787 3.960 0.268 0.000 0.256 221 G C 0.022 174.908 174.900 -0.023 0.000 0.977 221 G CA 0.555 45.659 45.100 0.007 0.000 0.652 221 G HN 0.569 nan 8.290 nan 0.000 0.531 222 E N 1.241 121.427 120.200 -0.024 0.000 2.133 222 E HA 0.517 5.028 4.350 0.268 0.000 0.274 222 E C -0.229 176.368 176.600 -0.006 0.000 0.930 222 E CA -0.804 55.583 56.400 -0.022 0.000 0.770 222 E CB 0.564 30.252 29.700 -0.020 0.000 1.104 222 E HN 0.144 nan 8.360 nan 0.000 0.403 223 D N 3.461 123.854 120.400 -0.012 0.000 2.525 223 D HA -0.025 4.775 4.640 0.268 0.000 0.235 223 D C -0.056 176.277 176.300 0.055 0.000 1.137 223 D CA 0.602 54.611 54.000 0.016 0.000 0.868 223 D CB 0.669 41.466 40.800 -0.004 0.000 1.180 223 D HN 0.367 nan 8.370 nan 0.000 0.465 224 Q N 1.597 121.464 119.800 0.112 0.000 2.341 224 Q HA 0.095 4.596 4.340 0.268 0.000 0.325 224 Q C 0.796 176.864 176.000 0.112 0.000 0.920 224 Q CA -0.064 55.813 55.803 0.124 0.000 1.065 224 Q CB 0.375 29.232 28.738 0.197 0.000 1.218 224 Q HN 0.398 nan 8.270 nan 0.000 0.434 225 T N 0.519 115.120 114.554 0.079 0.000 2.867 225 T HA -0.171 4.340 4.350 0.268 0.000 0.268 225 T C 1.700 176.432 174.700 0.053 0.000 1.057 225 T CA 1.353 63.495 62.100 0.069 0.000 1.136 225 T CB 0.222 69.116 68.868 0.043 0.000 0.874 225 T HN 0.290 nan 8.240 nan 0.000 0.466 226 Q N 1.485 121.310 119.800 0.042 0.000 2.291 226 Q HA -0.101 4.399 4.340 0.268 0.000 0.205 226 Q C 0.922 176.942 176.000 0.032 0.000 0.970 226 Q CA 1.494 57.315 55.803 0.030 0.000 0.876 226 Q CB -0.182 28.569 28.738 0.022 0.000 0.935 226 Q HN 0.288 nan 8.270 nan 0.000 0.455 227 D N -0.865 119.562 120.400 0.045 0.000 2.369 227 D HA 0.107 4.908 4.640 0.268 0.000 0.211 227 D C -0.576 175.748 176.300 0.040 0.000 1.077 227 D CA 0.252 54.273 54.000 0.036 0.000 0.842 227 D CB 0.528 41.352 40.800 0.040 0.000 0.947 227 D HN 0.050 nan 8.370 nan 0.000 0.509 228 T N 0.829 115.428 114.554 0.075 0.000 2.767 228 T HA 0.167 4.678 4.350 0.268 0.000 0.288 228 T C -0.006 174.750 174.700 0.093 0.000 0.963 228 T CA -0.498 61.671 62.100 0.116 0.000 1.019 228 T CB 1.724 70.710 68.868 0.196 0.000 0.923 228 T HN -0.024 nan 8.240 nan 0.000 0.468 229 E N 3.265 123.531 120.200 0.111 0.000 2.194 229 E HA 0.334 4.845 4.350 0.268 0.000 0.284 229 E C -1.151 175.496 176.600 0.079 0.000 1.035 229 E CA -0.677 55.780 56.400 0.095 0.000 0.836 229 E CB 0.442 30.233 29.700 0.151 0.000 1.070 229 E HN 0.295 nan 8.360 nan 0.000 0.401 230 L N 6.960 128.151 121.223 -0.052 0.000 2.342 230 L HA 0.273 4.774 4.340 0.268 0.000 0.276 230 L C -0.761 175.925 176.870 -0.307 0.000 0.997 230 L CA -0.854 53.903 54.840 -0.138 0.000 0.838 230 L CB 1.411 43.437 42.059 -0.055 0.000 1.224 230 L HN 0.430 nan 8.230 nan 0.000 0.416 231 V N 1.644 121.187 119.914 -0.619 0.000 2.881 231 V HA 0.412 4.692 4.120 0.268 0.000 0.303 231 V C 0.471 176.359 176.094 -0.343 0.000 1.070 231 V CA -0.773 61.159 62.300 -0.614 0.000 1.074 231 V CB 0.964 32.173 31.823 -1.023 0.000 1.012 231 V HN 0.910 nan 8.190 nan 0.000 0.482 232 E N 1.744 121.805 120.200 -0.231 0.000 2.442 232 E HA 0.067 4.577 4.350 0.268 0.000 0.262 232 E C -0.054 176.490 176.600 -0.093 0.000 1.004 232 E CA -0.216 56.106 56.400 -0.130 0.000 0.928 232 E CB 0.492 30.137 29.700 -0.092 0.000 0.937 232 E HN 0.899 nan 8.360 nan 0.000 0.446 233 T N 5.289 119.827 114.554 -0.027 0.000 2.908 233 T HA 0.069 4.579 4.350 0.268 0.000 0.301 233 T C 0.050 174.806 174.700 0.094 0.000 1.019 233 T CA 0.207 62.348 62.100 0.068 0.000 1.152 233 T CB 0.107 69.024 68.868 0.081 0.000 0.966 233 T HN 0.452 nan 8.240 nan 0.000 0.540 234 R N 3.149 123.742 120.500 0.156 0.000 2.744 234 R HA 0.580 5.081 4.340 0.268 0.000 0.279 234 R C -3.278 173.128 176.300 0.176 0.000 0.977 234 R CA -2.470 53.715 56.100 0.142 0.000 0.906 234 R CB 1.528 31.871 30.300 0.072 0.000 1.197 234 R HN 0.272 nan 8.270 nan 0.000 0.463 235 P HA 0.109 nan 4.420 nan 0.000 0.280 235 P C -0.059 177.152 177.300 -0.147 0.000 1.244 235 P CA -0.229 62.781 63.100 -0.150 0.000 0.784 235 P CB 1.744 33.385 31.700 -0.098 0.000 0.913 236 A N 3.151 125.825 122.820 -0.242 0.000 2.067 236 A HA 0.291 4.771 4.320 0.268 0.000 0.217 236 A C 1.648 179.164 177.584 -0.114 0.000 1.156 236 A CA 1.308 53.263 52.037 -0.136 0.000 0.683 236 A CB -1.216 17.700 19.000 -0.141 0.000 0.808 236 A HN 0.698 nan 8.150 nan 0.000 0.455 237 G N -0.175 108.533 108.800 -0.154 0.000 2.179 237 G HA2 -0.219 3.902 3.960 0.268 0.000 0.220 237 G HA3 -0.219 3.902 3.960 0.268 0.000 0.220 237 G C 0.062 174.900 174.900 -0.102 0.000 0.990 237 G CA 0.707 45.743 45.100 -0.106 0.000 0.646 237 G HN 0.930 nan 8.290 nan 0.000 0.517 238 D N -0.656 119.667 120.400 -0.127 0.000 2.720 238 D HA 0.321 5.122 4.640 0.268 0.000 0.285 238 D C 1.112 177.346 176.300 -0.109 0.000 1.359 238 D CA 0.363 54.304 54.000 -0.098 0.000 0.818 238 D CB -0.315 40.440 40.800 -0.075 0.000 1.108 238 D HN 1.066 nan 8.370 nan 0.000 0.474 239 R N -1.021 119.395 120.500 -0.141 0.000 3.621 239 R HA -0.235 4.266 4.340 0.268 0.000 0.410 239 R C -0.515 175.673 176.300 -0.188 0.000 0.541 239 R CA 1.871 57.901 56.100 -0.118 0.000 1.518 239 R CB -2.800 27.444 30.300 -0.094 0.000 2.022 239 R HN 0.360 nan 8.270 nan 0.000 0.356 240 T N -1.525 112.866 114.554 -0.272 0.000 2.897 240 T HA 0.721 5.232 4.350 0.268 0.000 0.278 240 T C 0.043 174.297 174.700 -0.744 0.000 0.981 240 T CA -0.509 61.423 62.100 -0.280 0.000 0.973 240 T CB 1.077 69.875 68.868 -0.116 0.000 1.092 240 T HN 0.201 nan 8.240 nan 0.000 0.543 241 F N -0.390 119.288 119.950 -0.455 0.000 2.611 241 F HA 0.613 5.299 4.527 0.265 0.000 0.324 241 F C 0.379 175.649 175.800 -0.882 0.000 1.061 241 F CA -1.028 56.584 58.000 -0.647 0.000 0.954 241 F CB 2.332 40.917 39.000 -0.692 0.000 1.301 241 F HN 0.568 nan 8.300 nan 0.000 0.482 242 Q N 0.956 120.651 119.800 -0.175 0.000 2.421 242 Q HA 0.650 5.151 4.340 0.268 0.000 0.280 242 Q C -1.458 174.762 176.000 0.368 0.000 1.085 242 Q CA -1.311 54.598 55.803 0.176 0.000 0.807 242 Q CB 3.804 32.678 28.738 0.227 0.000 1.405 242 Q HN 0.528 nan 8.270 nan 0.000 0.419 243 K N 1.353 122.039 120.400 0.477 0.000 2.587 243 K HA 0.482 4.963 4.320 0.268 0.000 0.276 243 K C -1.991 174.743 176.600 0.224 0.000 0.956 243 K CA -0.605 55.827 56.287 0.241 0.000 0.857 243 K CB 1.944 34.592 32.500 0.246 0.000 1.431 243 K HN 0.760 nan 8.250 nan 0.000 0.420 244 W N 0.895 122.153 121.300 -0.071 0.000 3.083 244 W HA 0.821 5.643 4.660 0.270 0.000 0.333 244 W C -1.881 174.547 176.519 -0.152 0.000 1.217 244 W CA -1.111 56.084 57.345 -0.251 0.000 1.170 244 W CB 1.351 30.349 29.460 -0.770 0.000 1.437 244 W HN 0.672 nan 8.180 nan 0.000 0.557 245 A N 1.390 124.427 122.820 0.361 0.000 2.393 245 A HA 0.882 5.362 4.320 0.268 0.000 0.306 245 A C -1.325 176.629 177.584 0.616 0.000 1.050 245 A CA -0.563 51.717 52.037 0.404 0.000 0.724 245 A CB 1.337 20.480 19.000 0.238 0.000 1.248 245 A HN 1.270 nan 8.150 nan 0.000 0.424 246 A N 1.236 124.363 122.820 0.512 0.000 2.414 246 A HA 0.843 5.323 4.320 0.268 0.000 0.306 246 A C -0.498 177.066 177.584 -0.032 0.000 1.054 246 A CA -0.218 51.949 52.037 0.217 0.000 0.724 246 A CB 1.462 20.514 19.000 0.086 0.000 1.267 246 A HN 2.192 nan 8.150 nan 0.000 0.418 247 V N -0.391 119.278 119.914 -0.407 0.000 2.876 247 V HA 0.812 5.092 4.120 0.268 0.000 0.312 247 V C -0.536 175.285 176.094 -0.455 0.000 1.085 247 V CA -0.863 61.170 62.300 -0.445 0.000 0.945 247 V CB 1.301 32.732 31.823 -0.653 0.000 1.017 247 V HN 0.680 nan 8.190 nan 0.000 0.428 248 V N 4.312 124.041 119.914 -0.309 0.000 2.432 248 V HA 0.682 4.962 4.120 0.268 0.000 0.275 248 V C 0.221 176.124 176.094 -0.319 0.000 1.043 248 V CA 0.035 62.167 62.300 -0.281 0.000 0.925 248 V CB 1.335 33.061 31.823 -0.163 0.000 0.985 248 V HN 1.166 nan 8.190 nan 0.000 0.466 249 V N 3.834 123.527 119.914 -0.367 0.000 2.876 249 V HA 0.758 5.039 4.120 0.268 0.000 0.312 249 V C -2.908 173.095 176.094 -0.152 0.000 1.085 249 V CA -2.832 59.247 62.300 -0.369 0.000 0.945 249 V CB 2.187 33.533 31.823 -0.795 0.000 1.017 249 V HN 0.653 nan 8.190 nan 0.000 0.428 250 P HA 0.290 nan 4.420 nan 0.000 0.271 250 P C -0.152 177.174 177.300 0.042 0.000 1.216 250 P CA 0.222 63.339 63.100 0.028 0.000 0.776 250 P CB 0.566 32.307 31.700 0.069 0.000 0.881 251 S N 1.750 117.481 115.700 0.052 0.000 2.549 251 S HA 0.348 4.979 4.470 0.268 0.000 0.286 251 S C 1.581 176.230 174.600 0.082 0.000 1.314 251 S CA 0.930 59.170 58.200 0.067 0.000 1.062 251 S CB -0.381 62.848 63.200 0.050 0.000 0.865 251 S HN 0.918 nan 8.310 nan 0.000 0.498 252 G N 2.679 111.541 108.800 0.103 0.000 2.217 252 G HA2 -0.243 3.877 3.960 0.268 0.000 0.246 252 G HA3 -0.243 3.877 3.960 0.268 0.000 0.246 252 G C 0.318 175.290 174.900 0.121 0.000 0.990 252 G CA 0.212 45.373 45.100 0.103 0.000 0.627 252 G HN 0.686 nan 8.290 nan 0.000 0.522 253 E N 0.157 120.442 120.200 0.142 0.000 2.465 253 E HA 0.237 4.748 4.350 0.268 0.000 0.195 253 E C 1.583 178.354 176.600 0.285 0.000 1.028 253 E CA 0.085 56.599 56.400 0.190 0.000 0.899 253 E CB 0.169 29.996 29.700 0.213 0.000 1.032 253 E HN 0.565 nan 8.360 nan 0.000 0.468 254 E N 0.824 121.173 120.200 0.248 0.000 2.153 254 E HA -0.166 4.344 4.350 0.268 0.000 0.194 254 E C 1.624 178.448 176.600 0.373 0.000 0.988 254 E CA 0.865 57.443 56.400 0.296 0.000 0.811 254 E CB 0.118 30.046 29.700 0.380 0.000 0.746 254 E HN 0.094 nan 8.360 nan 0.000 0.466 255 Q N -0.006 119.959 119.800 0.275 0.000 2.472 255 Q HA 0.022 4.522 4.340 0.268 0.000 0.208 255 Q C 1.457 177.572 176.000 0.191 0.000 0.958 255 Q CA 0.517 56.450 55.803 0.216 0.000 0.932 255 Q CB 0.101 28.916 28.738 0.128 0.000 1.007 255 Q HN 0.306 nan 8.270 nan 0.000 0.508 256 R N -0.755 119.861 120.500 0.194 0.000 2.235 256 R HA -0.017 4.484 4.340 0.268 0.000 0.213 256 R C -0.029 176.253 176.300 -0.030 0.000 1.059 256 R CA 0.448 56.566 56.100 0.029 0.000 0.997 256 R CB 0.199 30.433 30.300 -0.110 0.000 0.884 256 R HN 0.139 nan 8.270 nan 0.000 0.462 257 Y N 0.470 120.881 120.300 0.185 0.000 2.330 257 Y HA 0.202 4.913 4.550 0.268 0.000 0.336 257 Y C 0.425 176.601 175.900 0.459 0.000 1.036 257 Y CA -0.697 57.579 58.100 0.293 0.000 1.125 257 Y CB 1.802 40.346 38.460 0.139 0.000 1.194 257 Y HN -0.120 nan 8.280 nan 0.000 0.469 258 T N -0.419 114.508 114.554 0.622 0.000 2.861 258 T HA 0.478 4.989 4.350 0.268 0.000 0.287 258 T C -0.851 173.978 174.700 0.216 0.000 1.003 258 T CA -0.856 61.469 62.100 0.375 0.000 0.977 258 T CB 1.129 70.127 68.868 0.216 0.000 0.996 258 T HN 0.757 nan 8.240 nan 0.000 0.448 259 c N 4.153 122.535 118.600 -0.363 0.000 2.341 259 c HA 0.619 5.350 4.570 0.268 0.000 0.338 259 c C -0.398 173.417 174.090 -0.458 0.000 1.257 259 c CA -0.343 55.554 56.329 -0.719 0.000 1.883 259 c CB -0.584 41.210 42.510 -1.193 0.000 2.334 259 c HN 1.013 nan 8.230 nan 0.000 0.524 260 H N 3.980 122.885 119.070 -0.275 0.000 2.529 260 H HA 0.547 5.264 4.556 0.268 0.000 0.348 260 H C -1.017 174.227 175.328 -0.140 0.000 1.079 260 H CA -0.452 55.509 56.048 -0.145 0.000 1.198 260 H CB 1.891 31.602 29.762 -0.084 0.000 1.521 260 H HN 0.509 nan 8.280 nan 0.000 0.514 261 V N 4.054 123.953 119.914 -0.025 0.000 2.443 261 V HA 0.201 4.481 4.120 0.268 0.000 0.293 261 V C -0.379 175.704 176.094 -0.018 0.000 1.021 261 V CA -0.802 61.468 62.300 -0.049 0.000 0.848 261 V CB 1.802 33.582 31.823 -0.071 0.000 0.998 261 V HN 0.730 nan 8.190 nan 0.000 0.424 262 Q N 4.157 123.944 119.800 -0.022 0.000 2.316 262 Q HA 0.642 5.143 4.340 0.268 0.000 0.264 262 Q C -0.993 175.014 176.000 0.011 0.000 0.987 262 Q CA -0.593 55.206 55.803 -0.007 0.000 0.852 262 Q CB 2.653 31.379 28.738 -0.020 0.000 1.287 262 Q HN 0.817 nan 8.270 nan 0.000 0.448 263 H N 1.308 120.328 119.070 -0.082 0.000 3.064 263 H HA 0.039 4.755 4.556 0.267 0.000 0.352 263 H C 0.041 175.350 175.328 -0.032 0.000 1.260 263 H CA -0.258 55.737 56.048 -0.088 0.000 1.160 263 H CB 1.783 31.466 29.762 -0.130 0.000 1.879 263 H HN 0.901 nan 8.280 nan 0.000 0.544 264 E N 1.630 121.540 120.200 -0.485 0.000 2.204 264 E HA -0.075 4.436 4.350 0.268 0.000 0.195 264 E C 1.459 178.078 176.600 0.032 0.000 0.990 264 E CA 1.043 57.327 56.400 -0.194 0.000 0.821 264 E CB -0.133 29.435 29.700 -0.220 0.000 0.750 264 E HN 0.683 nan 8.360 nan 0.000 0.477 265 G N 1.511 110.485 108.800 0.290 0.000 2.559 265 G HA2 -0.003 4.117 3.960 0.268 0.000 0.216 265 G HA3 -0.003 4.117 3.960 0.268 0.000 0.216 265 G C 0.722 175.739 174.900 0.196 0.000 1.126 265 G CA 0.032 45.321 45.100 0.314 0.000 0.778 265 G HN 0.066 nan 8.290 nan 0.000 0.543 266 L N 0.677 122.001 121.223 0.169 0.000 2.282 266 L HA 0.297 4.798 4.340 0.268 0.000 0.288 266 L C -1.144 175.761 176.870 0.058 0.000 1.033 266 L CA -1.953 52.944 54.840 0.095 0.000 0.807 266 L CB 1.898 44.004 42.059 0.080 0.000 1.209 266 L HN -0.105 nan 8.230 nan 0.000 0.423 267 P HA -0.124 nan 4.420 nan 0.000 0.213 267 P C -0.320 176.993 177.300 0.023 0.000 1.170 267 P CA 1.451 64.570 63.100 0.031 0.000 0.902 267 P CB 0.212 31.928 31.700 0.028 0.000 0.789 268 K N -1.232 119.182 120.400 0.022 0.000 2.385 268 K HA 0.461 4.942 4.320 0.268 0.000 0.248 268 K C -2.669 173.943 176.600 0.018 0.000 0.955 268 K CA -2.431 53.866 56.287 0.018 0.000 0.816 268 K CB 0.801 33.310 32.500 0.015 0.000 1.250 268 K HN -0.184 nan 8.250 nan 0.000 0.434 269 P HA -0.028 nan 4.420 nan 0.000 0.266 269 P C -0.627 176.675 177.300 0.004 0.000 1.186 269 P CA 0.263 63.375 63.100 0.019 0.000 0.767 269 P CB 0.386 32.108 31.700 0.037 0.000 0.820 270 L N 1.918 123.132 121.223 -0.016 0.000 2.357 270 L HA 0.413 4.914 4.340 0.268 0.000 0.273 270 L C 0.561 177.354 176.870 -0.127 0.000 1.080 270 L CA -0.154 54.656 54.840 -0.050 0.000 0.803 270 L CB 1.100 43.133 42.059 -0.043 0.000 1.174 270 L HN 0.291 nan 8.230 nan 0.000 0.443 271 T N 3.573 118.028 114.554 -0.166 0.000 2.812 271 T HA 0.690 5.201 4.350 0.268 0.000 0.282 271 T C -0.626 173.959 174.700 -0.191 0.000 0.990 271 T CA -0.442 61.466 62.100 -0.320 0.000 0.960 271 T CB 1.357 70.055 68.868 -0.283 0.000 0.948 271 T HN 0.116 nan 8.240 nan 0.000 0.438 272 L N 2.740 123.837 121.223 -0.209 0.000 2.354 272 L HA 0.703 5.204 4.340 0.268 0.000 0.264 272 L C 0.194 177.064 176.870 -0.000 0.000 1.008 272 L CA -0.770 54.023 54.840 -0.078 0.000 0.819 272 L CB 1.957 43.977 42.059 -0.064 0.000 1.339 272 L HN 0.413 nan 8.230 nan 0.000 0.420 273 R N -0.197 120.366 120.500 0.105 0.000 2.867 273 R HA 0.342 4.842 4.340 0.268 0.000 0.268 273 R C -1.588 174.898 176.300 0.310 0.000 1.014 273 R CA -0.914 55.328 56.100 0.237 0.000 0.946 273 R CB 1.782 32.190 30.300 0.180 0.000 1.208 273 R HN 0.585 nan 8.270 nan 0.000 0.477 274 W N 2.572 123.987 121.300 0.191 0.000 2.347 274 W HA -0.008 4.813 4.660 0.268 0.000 0.333 274 W C -0.567 175.987 176.519 0.059 0.000 1.383 274 W CA 0.227 57.644 57.345 0.120 0.000 1.283 274 W CB 0.370 29.878 29.460 0.080 0.000 1.253 274 W HN 0.420 nan 8.180 nan 0.000 0.563 275 E N 8.449 128.495 120.200 -0.257 0.000 2.256 275 E HA 0.189 4.700 4.350 0.268 0.000 0.243 275 E C -1.864 174.342 176.600 -0.657 0.000 0.925 275 E CA -1.771 54.402 56.400 -0.378 0.000 0.748 275 E CB 0.806 30.430 29.700 -0.126 0.000 1.206 275 E HN 0.193 nan 8.360 nan 0.000 0.428 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.582 63.100 -0.863 0.000 0.800 276 P CB 0.000 31.066 31.700 -1.056 0.000 0.726