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 2wbj_1_F DATA FIRST_RESID 3 DATA SEQUENCE TRPRFLWQPK REcHFFNGTE RVRFLDRYFY NQEESVRFDS DVGEFRAVTE DATA SEQUENCE LGRPDAEYWN SQKDILEQAR AAVDTYcRHN YGVVESFTVQ RRVQPKVTVY DATA SEQUENCE PSKTQPLQHH NLLVcSVSGF YPGSIEVRWF LNGQEEKAGM VSTGLIQNGD DATA SEQUENCE WTFQTLVMLE TVPRSGEVYT cQVEHPSVTS PLTVEWRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.689 174.700 -0.019 0.000 1.109 3 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 3 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 4 R N 2.797 123.288 120.500 -0.014 0.000 2.623 4 R HA 0.268 4.616 4.340 0.012 0.000 0.271 4 R C -2.384 173.881 176.300 -0.058 0.000 1.043 4 R CA -0.995 55.097 56.100 -0.014 0.000 1.083 4 R CB 0.072 30.378 30.300 0.009 0.000 0.974 4 R HN 0.261 nan 8.270 nan 0.000 0.436 5 P HA 0.066 nan 4.420 nan 0.000 0.268 5 P C -0.848 176.195 177.300 -0.427 0.000 1.205 5 P CA 0.187 63.145 63.100 -0.236 0.000 0.771 5 P CB 0.731 32.318 31.700 -0.189 0.000 0.858 6 R N 1.946 122.087 120.500 -0.599 0.000 2.778 6 R HA 0.658 5.005 4.340 0.012 0.000 0.277 6 R C -0.570 175.240 176.300 -0.817 0.000 0.977 6 R CA -0.630 55.164 56.100 -0.511 0.000 0.950 6 R CB 0.991 31.164 30.300 -0.212 0.000 1.165 6 R HN 0.422 nan 8.270 nan 0.000 0.474 7 F N 1.223 121.204 119.950 0.052 0.000 2.561 7 F HA 0.496 5.030 4.527 0.012 0.000 0.313 7 F C -0.409 175.455 175.800 0.107 0.000 1.126 7 F CA -0.993 57.050 58.000 0.073 0.000 0.918 7 F CB 1.726 40.827 39.000 0.167 0.000 1.199 7 F HN 0.189 nan 8.300 nan 0.000 0.444 8 L N 3.651 125.017 121.223 0.239 0.000 2.388 8 L HA 0.632 4.979 4.340 0.012 0.000 0.264 8 L C -1.994 175.125 176.870 0.415 0.000 0.998 8 L CA -0.676 54.307 54.840 0.238 0.000 0.817 8 L CB 2.520 44.636 42.059 0.094 0.000 1.338 8 L HN 0.787 nan 8.230 nan 0.000 0.414 9 W N 6.209 127.633 121.300 0.206 0.000 2.802 9 W HA 0.437 5.105 4.660 0.012 0.000 0.331 9 W C -1.731 174.937 176.519 0.250 0.000 1.021 9 W CA -0.483 57.029 57.345 0.277 0.000 1.259 9 W CB 1.825 31.456 29.460 0.286 0.000 1.323 9 W HN 0.582 nan 8.180 nan 0.000 0.432 10 Q N 6.740 126.413 119.800 -0.211 0.000 2.413 10 Q HA 0.278 4.625 4.340 0.012 0.000 0.258 10 Q C -2.238 173.583 176.000 -0.299 0.000 1.037 10 Q CA -1.799 53.912 55.803 -0.153 0.000 0.764 10 Q CB 2.302 31.020 28.738 -0.033 0.000 1.217 10 Q HN 0.065 nan 8.270 nan 0.000 0.490 11 P HA 0.137 nan 4.420 nan 0.000 0.281 11 P C -1.101 176.107 177.300 -0.154 0.000 1.252 11 P CA -0.309 62.622 63.100 -0.282 0.000 0.778 11 P CB 0.815 32.491 31.700 -0.040 0.000 0.895 12 K N 3.327 123.619 120.400 -0.180 0.000 2.413 12 K HA 0.464 4.792 4.320 0.012 0.000 0.257 12 K C -0.449 176.069 176.600 -0.137 0.000 0.946 12 K CA -0.696 55.548 56.287 -0.071 0.000 0.823 12 K CB 1.664 34.194 32.500 0.051 0.000 1.109 12 K HN 0.172 nan 8.250 nan 0.000 0.427 13 R N 2.628 123.096 120.500 -0.053 0.000 2.247 13 R HA 0.137 4.485 4.340 0.012 0.000 0.329 13 R C -0.747 175.617 176.300 0.105 0.000 1.014 13 R CA -0.453 55.640 56.100 -0.012 0.000 0.907 13 R CB 0.721 31.080 30.300 0.099 0.000 1.146 13 R HN 0.596 nan 8.270 nan 0.000 0.499 14 E N 1.721 121.913 120.200 -0.014 0.000 2.195 14 E HA 0.500 4.858 4.350 0.012 0.000 0.271 14 E C -0.794 175.838 176.600 0.054 0.000 0.923 14 E CA -0.958 55.443 56.400 0.002 0.000 0.790 14 E CB 1.717 31.385 29.700 -0.053 0.000 1.155 14 E HN 0.303 nan 8.360 nan 0.000 0.402 15 c N 2.637 121.205 118.600 -0.053 0.000 2.345 15 c HA 0.383 4.960 4.570 0.012 0.000 0.323 15 c C -0.374 173.357 174.090 -0.597 0.000 1.276 15 c CA -0.698 55.495 56.329 -0.227 0.000 1.543 15 c CB -0.133 42.180 42.510 -0.329 0.000 2.211 15 c HN 0.712 nan 8.230 nan 0.000 0.493 16 H N 2.270 121.067 119.070 -0.455 0.000 2.551 16 H HA 0.370 4.931 4.556 0.009 0.000 0.321 16 H C -1.005 173.828 175.328 -0.825 0.000 1.028 16 H CA -0.067 55.671 56.048 -0.517 0.000 1.215 16 H CB 0.964 30.553 29.762 -0.287 0.000 1.414 16 H HN 0.516 nan 8.280 nan 0.000 0.480 17 F N 3.330 123.018 119.950 -0.436 0.000 2.420 17 F HA 0.332 4.859 4.527 -0.001 0.000 0.342 17 F C -0.155 175.299 175.800 -0.578 0.000 1.113 17 F CA -0.569 57.220 58.000 -0.352 0.000 1.059 17 F CB 0.780 39.716 39.000 -0.107 0.000 1.128 17 F HN 0.325 nan 8.300 nan 0.000 0.475 18 F N 1.139 121.200 119.950 0.186 0.000 2.551 18 F HA 0.310 4.838 4.527 0.002 0.000 0.316 18 F C 0.455 176.295 175.800 0.068 0.000 1.089 18 F CA -1.541 56.523 58.000 0.107 0.000 0.915 18 F CB 1.424 40.462 39.000 0.064 0.000 1.186 18 F HN 0.523 nan 8.300 nan 0.000 0.456 19 N N 2.056 120.889 118.700 0.221 0.000 2.699 19 N HA -0.170 4.577 4.740 0.012 0.000 0.256 19 N C 0.410 175.957 175.510 0.062 0.000 0.993 19 N CA 1.358 54.479 53.050 0.119 0.000 0.759 19 N CB -0.772 37.776 38.487 0.103 0.000 0.906 19 N HN 1.276 nan 8.380 nan 0.000 0.541 20 G N -0.426 108.396 108.800 0.036 0.000 2.652 20 G HA2 -0.347 3.620 3.960 0.012 0.000 0.278 20 G HA3 -0.347 3.620 3.960 0.012 0.000 0.278 20 G C 0.619 175.388 174.900 -0.219 0.000 1.263 20 G CA 1.210 46.262 45.100 -0.080 0.000 0.966 20 G HN 1.507 nan 8.290 nan 0.000 0.544 21 T N -2.003 112.417 114.554 -0.223 0.000 3.145 21 T HA 0.556 4.913 4.350 0.012 0.000 0.281 21 T C 1.268 175.974 174.700 0.010 0.000 1.003 21 T CA 1.147 63.158 62.100 -0.148 0.000 0.901 21 T CB 1.407 70.084 68.868 -0.318 0.000 1.112 21 T HN 0.508 nan 8.240 nan 0.000 0.535 22 E N 2.151 122.369 120.200 0.030 0.000 2.085 22 E HA -0.025 4.332 4.350 0.012 0.000 0.194 22 E C 1.028 177.678 176.600 0.084 0.000 0.994 22 E CA 0.993 57.422 56.400 0.049 0.000 0.801 22 E CB 0.171 29.899 29.700 0.046 0.000 0.743 22 E HN 0.528 nan 8.360 nan 0.000 0.453 23 R N -0.406 120.187 120.500 0.155 0.000 2.561 23 R HA 0.474 4.822 4.340 0.012 0.000 0.297 23 R C -1.736 174.766 176.300 0.337 0.000 0.969 23 R CA -0.578 55.638 56.100 0.193 0.000 0.879 23 R CB 1.607 31.982 30.300 0.125 0.000 1.178 23 R HN -0.051 nan 8.270 nan 0.000 0.445 24 V N 4.191 124.247 119.914 0.238 0.000 2.709 24 V HA 0.536 4.663 4.120 0.012 0.000 0.308 24 V C -0.649 175.562 176.094 0.195 0.000 1.062 24 V CA -0.937 61.466 62.300 0.172 0.000 0.901 24 V CB 1.947 33.790 31.823 0.033 0.000 1.003 24 V HN 0.746 nan 8.190 nan 0.000 0.425 25 R N 3.248 123.887 120.500 0.231 0.000 2.439 25 R HA 0.593 4.940 4.340 0.012 0.000 0.310 25 R C -1.888 174.551 176.300 0.231 0.000 0.955 25 R CA -0.494 55.739 56.100 0.221 0.000 0.853 25 R CB 1.374 31.825 30.300 0.250 0.000 1.171 25 R HN 0.639 nan 8.270 nan 0.000 0.449 26 F N 6.387 126.383 119.950 0.076 0.000 2.444 26 F HA 0.466 5.001 4.527 0.013 0.000 0.342 26 F C -1.576 174.290 175.800 0.111 0.000 1.121 26 F CA -0.930 57.137 58.000 0.112 0.000 0.997 26 F CB 0.976 40.066 39.000 0.151 0.000 1.130 26 F HN 0.256 nan 8.300 nan 0.000 0.454 27 L N 5.392 126.261 121.223 -0.589 0.000 2.341 27 L HA 0.357 4.704 4.340 0.012 0.000 0.278 27 L C -0.932 175.422 176.870 -0.861 0.000 1.005 27 L CA -0.578 53.924 54.840 -0.563 0.000 0.818 27 L CB 1.419 43.354 42.059 -0.207 0.000 1.259 27 L HN 0.575 nan 8.230 nan 0.000 0.418 28 D N 3.815 123.856 120.400 -0.597 0.000 2.414 28 D HA 0.402 5.049 4.640 0.012 0.000 0.232 28 D C -0.478 175.672 176.300 -0.251 0.000 1.070 28 D CA -0.318 53.453 54.000 -0.381 0.000 0.839 28 D CB 0.969 41.712 40.800 -0.095 0.000 1.079 28 D HN 0.377 nan 8.370 nan 0.000 0.521 29 R N 3.362 123.623 120.500 -0.398 0.000 2.599 29 R HA 0.470 4.817 4.340 0.012 0.000 0.295 29 R C -0.940 174.961 176.300 -0.666 0.000 0.963 29 R CA -0.863 55.008 56.100 -0.381 0.000 0.883 29 R CB 1.775 31.948 30.300 -0.213 0.000 1.171 29 R HN 0.368 nan 8.270 nan 0.000 0.450 30 Y N 1.423 121.460 120.300 -0.438 0.000 2.391 30 Y HA 0.435 4.992 4.550 0.012 0.000 0.341 30 Y C -0.648 174.785 175.900 -0.779 0.000 0.965 30 Y CA -0.759 57.023 58.100 -0.530 0.000 1.067 30 Y CB 1.768 40.109 38.460 -0.197 0.000 1.199 30 Y HN 0.429 nan 8.280 nan 0.000 0.450 31 F N 3.246 122.959 119.950 -0.395 0.000 2.500 31 F HA 0.266 4.799 4.527 0.011 0.000 0.349 31 F C -0.830 174.960 175.800 -0.017 0.000 1.127 31 F CA -1.090 56.824 58.000 -0.143 0.000 0.998 31 F CB 0.867 39.793 39.000 -0.122 0.000 1.237 31 F HN 0.400 nan 8.300 nan 0.000 0.439 32 Y N 6.013 126.478 120.300 0.275 0.000 2.350 32 Y HA 0.325 4.882 4.550 0.012 0.000 0.340 32 Y C 0.808 176.894 175.900 0.309 0.000 1.006 32 Y CA -0.611 57.756 58.100 0.445 0.000 1.166 32 Y CB 0.047 38.812 38.460 0.507 0.000 1.168 32 Y HN 0.775 nan 8.280 nan 0.000 0.502 33 N N 2.533 121.025 118.700 -0.347 0.000 1.194 33 N HA -0.400 4.347 4.740 0.012 0.000 0.131 33 N C 0.928 176.427 175.510 -0.017 0.000 0.688 33 N CA 1.763 54.678 53.050 -0.224 0.000 0.927 33 N CB -0.690 37.598 38.487 -0.332 0.000 1.224 33 N HN 0.851 nan 8.380 nan 0.000 0.529 34 Q N 1.428 121.229 119.800 0.002 0.000 2.376 34 Q HA 0.132 4.479 4.340 0.012 0.000 0.206 34 Q C -0.173 175.926 176.000 0.166 0.000 0.921 34 Q CA 0.195 56.022 55.803 0.040 0.000 0.911 34 Q CB 0.251 28.989 28.738 0.000 0.000 1.032 34 Q HN 0.421 nan 8.270 nan 0.000 0.510 35 E N 1.716 122.030 120.200 0.190 0.000 2.290 35 E HA 0.019 4.376 4.350 0.012 0.000 0.277 35 E C -0.824 175.958 176.600 0.302 0.000 1.035 35 E CA -0.110 56.430 56.400 0.234 0.000 0.873 35 E CB 0.712 30.520 29.700 0.179 0.000 1.029 35 E HN 0.092 nan 8.360 nan 0.000 0.419 36 E N 2.064 122.430 120.200 0.278 0.000 2.437 36 E HA -0.050 4.307 4.350 0.012 0.000 0.263 36 E C 0.050 176.638 176.600 -0.020 0.000 1.030 36 E CA 0.557 56.874 56.400 -0.137 0.000 0.934 36 E CB 0.605 30.175 29.700 -0.217 0.000 0.943 36 E HN 0.602 nan 8.360 nan 0.000 0.444 37 S N 2.667 118.339 115.700 -0.047 0.000 3.056 37 S HA 0.176 4.653 4.470 0.012 0.000 0.255 37 S C 0.098 174.751 174.600 0.089 0.000 1.079 37 S CA -0.218 58.031 58.200 0.082 0.000 0.810 37 S CB 0.869 64.183 63.200 0.190 0.000 0.810 37 S HN 0.344 nan 8.310 nan 0.000 0.477 38 V N 3.010 123.005 119.914 0.135 0.000 2.971 38 V HA 0.792 4.919 4.120 0.012 0.000 0.309 38 V C -1.888 174.399 176.094 0.323 0.000 1.130 38 V CA -0.900 61.547 62.300 0.245 0.000 0.964 38 V CB 2.177 34.180 31.823 0.300 0.000 1.029 38 V HN 0.750 nan 8.190 nan 0.000 0.427 39 R N 4.825 125.517 120.500 0.319 0.000 2.651 39 R HA 0.465 4.812 4.340 0.012 0.000 0.278 39 R C -2.356 174.078 176.300 0.223 0.000 1.010 39 R CA -0.589 55.656 56.100 0.242 0.000 0.896 39 R CB 1.917 32.226 30.300 0.015 0.000 1.211 39 R HN 0.645 nan 8.270 nan 0.000 0.456 40 F N 2.652 122.530 119.950 -0.120 0.000 2.408 40 F HA 0.358 4.890 4.527 0.007 0.000 0.344 40 F C -0.667 174.948 175.800 -0.309 0.000 1.112 40 F CA -0.263 57.438 58.000 -0.500 0.000 1.096 40 F CB 1.380 39.778 39.000 -1.002 0.000 1.129 40 F HN 0.577 nan 8.300 nan 0.000 0.486 41 D N 3.395 123.197 120.400 -0.997 0.000 2.549 41 D HA 0.110 4.757 4.640 0.012 0.000 0.251 41 D C 0.719 176.507 176.300 -0.854 0.000 1.153 41 D CA -0.059 53.541 54.000 -0.666 0.000 0.861 41 D CB 2.000 42.569 40.800 -0.385 0.000 1.207 41 D HN 0.618 nan 8.370 nan 0.000 0.543 42 S N 2.767 118.215 115.700 -0.420 0.000 2.419 42 S HA -0.187 4.290 4.470 0.012 0.000 0.235 42 S C 1.063 175.574 174.600 -0.148 0.000 1.019 42 S CA 1.010 59.126 58.200 -0.140 0.000 0.982 42 S CB 0.073 63.394 63.200 0.201 0.000 0.789 42 S HN 0.399 nan 8.310 nan 0.000 0.490 43 D N 0.397 120.698 120.400 -0.166 0.000 2.347 43 D HA 0.154 4.801 4.640 0.012 0.000 0.215 43 D C 1.713 177.921 176.300 -0.152 0.000 0.976 43 D CA 0.347 54.271 54.000 -0.127 0.000 0.884 43 D CB 0.338 41.071 40.800 -0.112 0.000 0.915 43 D HN 0.394 nan 8.370 nan 0.000 0.526 44 V N -0.966 118.801 119.914 -0.244 0.000 2.581 44 V HA 0.258 4.385 4.120 0.012 0.000 0.240 44 V C 1.951 177.933 176.094 -0.187 0.000 1.054 44 V CA 1.215 63.389 62.300 -0.210 0.000 1.076 44 V CB 0.364 32.043 31.823 -0.240 0.000 0.748 44 V HN 0.318 nan 8.190 nan 0.000 0.474 45 G N 0.738 109.347 108.800 -0.318 0.000 2.259 45 G HA2 -0.178 3.789 3.960 0.012 0.000 0.217 45 G HA3 -0.178 3.789 3.960 0.012 0.000 0.217 45 G C 0.188 175.156 174.900 0.113 0.000 1.001 45 G CA 0.294 45.341 45.100 -0.088 0.000 0.627 45 G HN 0.656 nan 8.290 nan 0.000 0.501 46 E N -0.553 119.652 120.200 0.009 0.000 2.450 46 E HA 0.734 5.092 4.350 0.012 0.000 0.272 46 E C -0.977 175.723 176.600 0.166 0.000 0.967 46 E CA -1.404 55.156 56.400 0.267 0.000 0.818 46 E CB 0.862 30.719 29.700 0.263 0.000 1.401 46 E HN 0.049 nan 8.360 nan 0.000 0.450 47 F N 0.783 120.964 119.950 0.386 0.000 2.443 47 F HA 0.342 4.878 4.527 0.015 0.000 0.353 47 F C 0.745 176.657 175.800 0.186 0.000 1.101 47 F CA -0.248 57.959 58.000 0.345 0.000 1.226 47 F CB 0.763 40.022 39.000 0.433 0.000 1.140 47 F HN 0.066 nan 8.300 nan 0.000 0.557 48 R N 1.922 122.599 120.500 0.295 0.000 2.599 48 R HA 0.622 4.969 4.340 0.012 0.000 0.295 48 R C -0.691 175.716 176.300 0.179 0.000 0.963 48 R CA -1.130 55.076 56.100 0.178 0.000 0.883 48 R CB 1.744 32.091 30.300 0.078 0.000 1.171 48 R HN 0.697 nan 8.270 nan 0.000 0.450 49 A N 1.755 124.652 122.820 0.129 0.000 2.440 49 A HA 0.237 4.564 4.320 0.012 0.000 0.251 49 A C 1.155 178.780 177.584 0.069 0.000 1.089 49 A CA -0.220 51.873 52.037 0.093 0.000 0.779 49 A CB 0.448 19.483 19.000 0.058 0.000 1.022 49 A HN 0.669 nan 8.150 nan 0.000 0.492 50 V N 0.754 120.705 119.914 0.061 0.000 3.570 50 V HA 0.261 4.388 4.120 0.012 0.000 0.257 50 V C 0.633 176.755 176.094 0.047 0.000 1.272 50 V CA 1.556 63.882 62.300 0.044 0.000 1.079 50 V CB -0.507 31.332 31.823 0.027 0.000 0.829 50 V HN 1.131 nan 8.190 nan 0.000 0.454 51 T N -3.837 110.751 114.554 0.055 0.000 2.916 51 T HA 0.491 4.849 4.350 0.012 0.000 0.292 51 T C 0.449 175.175 174.700 0.044 0.000 1.064 51 T CA -0.308 61.826 62.100 0.057 0.000 1.011 51 T CB 1.973 70.889 68.868 0.081 0.000 1.152 51 T HN 0.020 nan 8.240 nan 0.000 0.510 52 E N -0.195 120.026 120.200 0.036 0.000 2.338 52 E HA -0.020 4.338 4.350 0.012 0.000 0.197 52 E C 1.744 178.345 176.600 0.001 0.000 1.007 52 E CA 0.409 56.819 56.400 0.016 0.000 0.849 52 E CB -0.235 29.472 29.700 0.012 0.000 0.774 52 E HN 0.609 nan 8.360 nan 0.000 0.506 53 L N -0.080 121.153 121.223 0.017 0.000 2.012 53 L HA -0.118 4.229 4.340 0.012 0.000 0.210 53 L C 2.138 178.990 176.870 -0.030 0.000 1.073 53 L CA 1.986 56.822 54.840 -0.008 0.000 0.748 53 L CB -0.475 41.607 42.059 0.038 0.000 0.891 53 L HN 0.151 nan 8.230 nan 0.000 0.431 54 G N -2.094 106.712 108.800 0.011 0.000 2.920 54 G HA2 -0.171 3.797 3.960 0.012 0.000 0.208 54 G HA3 -0.171 3.797 3.960 0.012 0.000 0.208 54 G C 1.552 176.423 174.900 -0.049 0.000 1.159 54 G CA 0.306 45.406 45.100 -0.000 0.000 0.784 54 G HN 0.191 nan 8.290 nan 0.000 0.535 55 R N 1.449 121.924 120.500 -0.042 0.000 2.082 55 R HA -0.062 4.285 4.340 0.012 0.000 0.234 55 R C 0.111 176.357 176.300 -0.090 0.000 1.136 55 R CA 1.917 57.992 56.100 -0.042 0.000 0.935 55 R CB -0.917 29.366 30.300 -0.028 0.000 0.842 55 R HN 0.307 nan 8.270 nan 0.000 0.430 56 P HA -0.064 nan 4.420 nan 0.000 0.220 56 P C 0.092 177.236 177.300 -0.260 0.000 1.148 56 P CA 1.316 64.316 63.100 -0.167 0.000 0.803 56 P CB 0.052 31.640 31.700 -0.187 0.000 0.782 57 D N 0.285 120.457 120.400 -0.380 0.000 2.097 57 D HA -0.076 4.571 4.640 0.012 0.000 0.197 57 D C 2.245 178.119 176.300 -0.710 0.000 0.984 57 D CA 1.610 55.156 54.000 -0.757 0.000 0.826 57 D CB -0.879 39.396 40.800 -0.874 0.000 0.973 57 D HN 0.053 nan 8.370 nan 0.000 0.460 58 A N 0.858 123.511 122.820 -0.280 0.000 1.877 58 A HA -0.219 4.108 4.320 0.012 0.000 0.216 58 A C 2.038 179.624 177.584 0.002 0.000 1.186 58 A CA 1.589 53.622 52.037 -0.007 0.000 0.620 58 A CB -0.630 18.443 19.000 0.121 0.000 0.822 58 A HN 0.192 nan 8.150 nan 0.000 0.443 59 E N -1.801 118.381 120.200 -0.030 0.000 2.110 59 E HA -0.220 4.137 4.350 0.012 0.000 0.193 59 E C 1.870 178.479 176.600 0.014 0.000 0.988 59 E CA 1.635 58.040 56.400 0.008 0.000 0.804 59 E CB -0.282 29.415 29.700 -0.004 0.000 0.745 59 E HN 0.858 nan 8.360 nan 0.000 0.458 60 Y N -0.419 119.768 120.300 -0.188 0.000 2.269 60 Y HA -0.136 4.422 4.550 0.014 0.000 0.294 60 Y C 1.688 177.547 175.900 -0.069 0.000 1.120 60 Y CA 0.924 58.919 58.100 -0.174 0.000 1.159 60 Y CB -0.198 38.088 38.460 -0.291 0.000 1.024 60 Y HN 0.039 nan 8.280 nan 0.000 0.532 61 W N 1.188 122.201 121.300 -0.479 0.000 2.402 61 W HA -0.114 4.555 4.660 0.015 0.000 0.286 61 W C 1.798 178.101 176.519 -0.359 0.000 1.221 61 W CA 1.054 58.008 57.345 -0.652 0.000 1.257 61 W CB -1.212 27.666 29.460 -0.969 0.000 1.120 61 W HN 0.206 nan 8.180 nan 0.000 0.551 62 N N 0.063 118.804 118.700 0.069 0.000 2.381 62 N HA -0.127 4.620 4.740 0.012 0.000 0.182 62 N C 1.687 177.239 175.510 0.069 0.000 1.025 62 N CA 1.631 54.779 53.050 0.163 0.000 0.888 62 N CB -0.577 38.032 38.487 0.202 0.000 0.965 62 N HN 0.078 nan 8.380 nan 0.000 0.438 63 S N -0.625 115.069 115.700 -0.010 0.000 2.631 63 S HA 0.114 4.591 4.470 0.012 0.000 0.217 63 S C 0.314 174.886 174.600 -0.048 0.000 0.958 63 S CA -0.199 57.991 58.200 -0.016 0.000 0.920 63 S CB 0.103 63.298 63.200 -0.007 0.000 0.776 63 S HN 0.082 nan 8.310 nan 0.000 0.517 64 Q N 1.915 121.668 119.800 -0.077 0.000 2.394 64 Q HA 0.252 4.599 4.340 0.012 0.000 0.259 64 Q C 0.562 176.543 176.000 -0.031 0.000 1.021 64 Q CA -0.424 55.330 55.803 -0.081 0.000 0.805 64 Q CB 1.705 30.346 28.738 -0.161 0.000 1.226 64 Q HN 0.619 nan 8.270 nan 0.000 0.476 65 K N 2.035 122.426 120.400 -0.014 0.000 2.059 65 K HA -0.265 4.062 4.320 0.012 0.000 0.212 65 K C 1.019 177.613 176.600 -0.010 0.000 1.050 65 K CA 2.229 58.517 56.287 0.000 0.000 0.927 65 K CB -0.079 32.422 32.500 0.002 0.000 0.714 65 K HN 0.557 nan 8.250 nan 0.000 0.447 66 D N 1.503 121.887 120.400 -0.026 0.000 2.123 66 D HA -0.162 4.486 4.640 0.012 0.000 0.200 66 D C 2.192 178.458 176.300 -0.057 0.000 0.976 66 D CA 1.011 54.990 54.000 -0.036 0.000 0.831 66 D CB -0.329 40.450 40.800 -0.035 0.000 0.974 66 D HN 0.388 nan 8.370 nan 0.000 0.469 67 I N 0.154 120.679 120.570 -0.074 0.000 2.226 67 I HA -0.246 3.931 4.170 0.012 0.000 0.245 67 I C 2.561 178.635 176.117 -0.070 0.000 1.100 67 I CA 0.533 61.768 61.300 -0.109 0.000 1.374 67 I CB -0.164 37.727 38.000 -0.182 0.000 1.057 67 I HN -0.003 nan 8.210 nan 0.000 0.413 68 L N 0.601 121.821 121.223 -0.006 0.000 2.056 68 L HA -0.192 4.156 4.340 0.012 0.000 0.207 68 L C 2.411 179.258 176.870 -0.038 0.000 1.078 68 L CA 1.841 56.699 54.840 0.029 0.000 0.749 68 L CB -0.641 41.478 42.059 0.101 0.000 0.901 68 L HN 0.198 nan 8.230 nan 0.000 0.433 69 E N -1.235 118.947 120.200 -0.030 0.000 2.077 69 E HA -0.274 4.083 4.350 0.012 0.000 0.193 69 E C 2.149 178.704 176.600 -0.075 0.000 0.989 69 E CA 1.325 57.705 56.400 -0.034 0.000 0.800 69 E CB -0.063 29.623 29.700 -0.024 0.000 0.746 69 E HN 0.596 nan 8.360 nan 0.000 0.452 70 Q N 0.075 119.813 119.800 -0.104 0.000 2.050 70 Q HA -0.153 4.194 4.340 0.012 0.000 0.202 70 Q C 2.232 178.102 176.000 -0.216 0.000 0.980 70 Q CA 1.435 57.154 55.803 -0.139 0.000 0.840 70 Q CB -0.173 28.484 28.738 -0.136 0.000 0.898 70 Q HN 0.235 nan 8.270 nan 0.000 0.424 71 A N 1.069 123.706 122.820 -0.306 0.000 1.908 71 A HA -0.211 4.117 4.320 0.012 0.000 0.218 71 A C 1.962 179.315 177.584 -0.384 0.000 1.181 71 A CA 1.477 53.186 52.037 -0.546 0.000 0.627 71 A CB -0.422 17.877 19.000 -1.169 0.000 0.818 71 A HN 0.209 nan 8.150 nan 0.000 0.445 72 R N -0.735 119.654 120.500 -0.185 0.000 2.189 72 R HA 0.007 4.354 4.340 0.012 0.000 0.223 72 R C 2.179 178.485 176.300 0.010 0.000 1.092 72 R CA 0.939 57.080 56.100 0.068 0.000 0.989 72 R CB -0.282 30.074 30.300 0.094 0.000 0.876 72 R HN 0.527 nan 8.270 nan 0.000 0.457 73 A N 0.558 123.333 122.820 -0.075 0.000 2.021 73 A HA 0.116 4.444 4.320 0.012 0.000 0.216 73 A C 2.231 179.747 177.584 -0.113 0.000 1.163 73 A CA 0.912 52.906 52.037 -0.071 0.000 0.676 73 A CB -0.230 18.726 19.000 -0.073 0.000 0.818 73 A HN 0.321 nan 8.150 nan 0.000 0.453 74 A N -0.378 122.288 122.820 -0.257 0.000 1.986 74 A HA -0.097 4.230 4.320 0.012 0.000 0.220 74 A C 2.197 179.637 177.584 -0.239 0.000 1.171 74 A CA 1.741 53.528 52.037 -0.417 0.000 0.640 74 A CB -0.987 17.314 19.000 -1.166 0.000 0.811 74 A HN 0.535 nan 8.150 nan 0.000 0.451 75 V N 0.019 119.845 119.914 -0.147 0.000 2.392 75 V HA -0.254 3.874 4.120 0.012 0.000 0.249 75 V C 1.982 178.104 176.094 0.047 0.000 1.059 75 V CA 2.753 65.058 62.300 0.008 0.000 1.051 75 V CB -0.457 31.413 31.823 0.079 0.000 0.658 75 V HN 0.583 nan 8.190 nan 0.000 0.455 76 D N -1.696 118.724 120.400 0.032 0.000 2.269 76 D HA -0.021 4.627 4.640 0.012 0.000 0.220 76 D C 2.105 178.446 176.300 0.070 0.000 0.962 76 D CA 1.546 55.580 54.000 0.055 0.000 0.884 76 D CB -0.086 40.737 40.800 0.038 0.000 1.023 76 D HN 0.359 nan 8.370 nan 0.000 0.484 77 T N -1.061 113.514 114.554 0.036 0.000 3.100 77 T HA -0.041 4.316 4.350 0.012 0.000 0.253 77 T C 0.942 175.690 174.700 0.081 0.000 1.118 77 T CA 0.463 62.581 62.100 0.029 0.000 1.058 77 T CB 0.271 69.125 68.868 -0.025 0.000 0.953 77 T HN 0.159 nan 8.240 nan 0.000 0.515 78 Y N -1.475 118.805 120.300 -0.032 0.000 3.012 78 Y HA 0.208 4.765 4.550 0.011 0.000 0.236 78 Y C 2.179 178.166 175.900 0.144 0.000 1.017 78 Y CA -0.170 57.934 58.100 0.007 0.000 1.364 78 Y CB -0.218 38.167 38.460 -0.126 0.000 1.491 78 Y HN 0.150 nan 8.280 nan 0.000 0.435 79 c N 1.912 120.503 118.600 -0.015 0.000 2.442 79 c HA -0.075 4.502 4.570 0.012 0.000 0.279 79 c C 2.629 176.908 174.090 0.316 0.000 1.237 79 c CA 1.716 58.083 56.329 0.062 0.000 1.722 79 c CB -1.191 41.353 42.510 0.057 0.000 2.056 79 c HN 0.535 nan 8.230 nan 0.000 0.469 80 R N -0.554 120.104 120.500 0.264 0.000 2.096 80 R HA -0.142 4.206 4.340 0.012 0.000 0.235 80 R C 2.120 178.513 176.300 0.155 0.000 1.127 80 R CA 1.712 57.944 56.100 0.221 0.000 0.968 80 R CB -0.548 29.835 30.300 0.138 0.000 0.861 80 R HN 0.724 nan 8.270 nan 0.000 0.440 81 H N 1.008 120.115 119.070 0.061 0.000 2.251 81 H HA -0.142 4.419 4.556 0.008 0.000 0.294 81 H C 1.798 177.136 175.328 0.017 0.000 1.078 81 H CA 2.343 58.412 56.048 0.035 0.000 1.246 81 H CB -0.187 29.596 29.762 0.034 0.000 1.358 81 H HN 0.070 nan 8.280 nan 0.000 0.488 82 N N -0.516 118.198 118.700 0.023 0.000 2.094 82 N HA -0.215 4.532 4.740 0.012 0.000 0.191 82 N C 1.778 177.216 175.510 -0.120 0.000 1.023 82 N CA 1.463 54.469 53.050 -0.073 0.000 0.857 82 N CB -0.857 37.559 38.487 -0.119 0.000 1.013 82 N HN 0.457 nan 8.380 nan 0.000 0.426 83 Y N 1.016 121.185 120.300 -0.218 0.000 2.081 83 Y HA -0.199 4.370 4.550 0.032 0.000 0.280 83 Y C 2.387 178.086 175.900 -0.334 0.000 1.163 83 Y CA 2.191 60.039 58.100 -0.420 0.000 1.135 83 Y CB -0.804 37.246 38.460 -0.684 0.000 0.970 83 Y HN 0.094 nan 8.280 nan 0.000 0.498 84 G N -1.221 107.569 108.800 -0.017 0.000 2.448 84 G HA2 -0.193 3.775 3.960 0.012 0.000 0.219 84 G HA3 -0.193 3.775 3.960 0.012 0.000 0.219 84 G C 1.607 176.407 174.900 -0.166 0.000 1.127 84 G CA 1.205 46.267 45.100 -0.064 0.000 0.766 84 G HN 0.388 nan 8.290 nan 0.000 0.552 85 V N 0.843 120.622 119.914 -0.225 0.000 2.323 85 V HA -0.123 4.005 4.120 0.012 0.000 0.244 85 V C 2.966 178.953 176.094 -0.178 0.000 1.041 85 V CA 1.774 63.966 62.300 -0.180 0.000 1.025 85 V CB -0.054 31.654 31.823 -0.191 0.000 0.656 85 V HN 0.391 nan 8.190 nan 0.000 0.451 86 V N -2.172 117.526 119.914 -0.359 0.000 3.506 86 V HA 0.075 4.202 4.120 0.012 0.000 0.263 86 V C 2.051 177.535 176.094 -1.018 0.000 1.203 86 V CA 1.263 63.092 62.300 -0.785 0.000 1.133 86 V CB -0.200 31.263 31.823 -0.600 0.000 0.802 86 V HN 0.582 nan 8.190 nan 0.000 0.459 87 E N 1.637 121.429 120.200 -0.680 0.000 2.070 87 E HA -0.321 4.037 4.350 0.012 0.000 0.197 87 E C 2.298 178.621 176.600 -0.462 0.000 1.004 87 E CA 2.065 58.081 56.400 -0.641 0.000 0.805 87 E CB -0.267 29.165 29.700 -0.447 0.000 0.744 87 E HN 0.729 nan 8.360 nan 0.000 0.451 88 S N 0.094 115.601 115.700 -0.322 0.000 2.390 88 S HA -0.239 4.238 4.470 0.012 0.000 0.234 88 S C 1.611 176.147 174.600 -0.108 0.000 1.063 88 S CA 2.212 60.334 58.200 -0.131 0.000 1.108 88 S CB -0.625 62.598 63.200 0.038 0.000 0.975 88 S HN 0.481 nan 8.310 nan 0.000 0.442 89 F N 0.404 120.258 119.950 -0.160 0.000 2.661 89 F HA 0.490 5.026 4.527 0.016 0.000 0.306 89 F C 1.544 177.206 175.800 -0.230 0.000 1.094 89 F CA 0.292 58.173 58.000 -0.198 0.000 1.254 89 F CB -0.342 38.511 39.000 -0.246 0.000 1.040 89 F HN 0.320 nan 8.300 nan 0.000 0.562 90 T N -3.497 110.816 114.554 -0.402 0.000 3.272 90 T HA 0.122 4.479 4.350 0.012 0.000 0.247 90 T C 1.531 176.235 174.700 0.005 0.000 0.990 90 T CA 0.868 62.883 62.100 -0.142 0.000 1.213 90 T CB -0.745 68.004 68.868 -0.198 0.000 1.124 90 T HN -0.010 nan 8.240 nan 0.000 0.401 91 V N 2.003 121.812 119.914 -0.175 0.000 2.515 91 V HA -0.022 4.106 4.120 0.012 0.000 0.250 91 V C 2.310 178.397 176.094 -0.012 0.000 1.058 91 V CA 1.739 63.974 62.300 -0.108 0.000 1.064 91 V CB -0.851 30.805 31.823 -0.280 0.000 0.675 91 V HN 0.483 nan 8.190 nan 0.000 0.461 92 Q N -0.821 118.956 119.800 -0.038 0.000 2.247 92 Q HA 0.175 4.523 4.340 0.012 0.000 0.204 92 Q C 1.001 177.039 176.000 0.063 0.000 0.872 92 Q CA -0.191 55.618 55.803 0.010 0.000 0.951 92 Q CB 0.319 29.044 28.738 -0.021 0.000 1.099 92 Q HN 0.511 nan 8.270 nan 0.000 0.501 93 R N 1.116 121.679 120.500 0.106 0.000 2.449 93 R HA 0.204 4.552 4.340 0.012 0.000 0.296 93 R C -0.839 175.625 176.300 0.273 0.000 1.047 93 R CA 0.362 56.550 56.100 0.145 0.000 1.018 93 R CB 0.407 30.757 30.300 0.083 0.000 0.962 93 R HN -0.086 nan 8.270 nan 0.000 0.428 94 R N 3.118 123.750 120.500 0.220 0.000 2.510 94 R HA 0.339 4.686 4.340 0.012 0.000 0.294 94 R C -1.658 174.788 176.300 0.245 0.000 1.056 94 R CA -0.534 55.727 56.100 0.269 0.000 0.918 94 R CB 2.322 32.733 30.300 0.185 0.000 1.187 94 R HN 0.352 nan 8.270 nan 0.000 0.437 95 V N 3.289 123.399 119.914 0.327 0.000 2.483 95 V HA 0.321 4.449 4.120 0.012 0.000 0.297 95 V C -0.085 176.135 176.094 0.210 0.000 1.027 95 V CA -0.973 61.469 62.300 0.237 0.000 0.855 95 V CB 1.793 33.750 31.823 0.224 0.000 0.995 95 V HN 0.674 nan 8.190 nan 0.000 0.424 96 Q N 5.932 125.812 119.800 0.134 0.000 2.300 96 Q HA 0.196 4.543 4.340 0.012 0.000 0.280 96 Q C -2.147 173.889 176.000 0.061 0.000 1.033 96 Q CA -1.210 54.637 55.803 0.073 0.000 0.903 96 Q CB 1.036 29.810 28.738 0.061 0.000 1.195 96 Q HN 0.490 nan 8.270 nan 0.000 0.386 97 P HA 0.071 nan 4.420 nan 0.000 0.274 97 P C -1.218 176.109 177.300 0.045 0.000 1.237 97 P CA -0.126 63.013 63.100 0.066 0.000 0.793 97 P CB 0.803 32.440 31.700 -0.105 0.000 0.977 98 K N 0.695 121.141 120.400 0.078 0.000 2.235 98 K HA 0.448 4.775 4.320 0.012 0.000 0.266 98 K C -0.826 175.801 176.600 0.045 0.000 0.980 98 K CA -0.831 55.488 56.287 0.054 0.000 0.849 98 K CB 1.402 33.940 32.500 0.063 0.000 1.098 98 K HN 0.147 nan 8.250 nan 0.000 0.445 99 V N 2.869 122.795 119.914 0.020 0.000 2.313 99 V HA 0.272 4.399 4.120 0.012 0.000 0.278 99 V C -0.373 175.735 176.094 0.023 0.000 1.017 99 V CA -0.819 61.479 62.300 -0.003 0.000 0.823 99 V CB 0.995 32.790 31.823 -0.047 0.000 1.010 99 V HN 0.761 nan 8.190 nan 0.000 0.443 100 T N 3.866 118.447 114.554 0.044 0.000 2.859 100 T HA 0.673 5.031 4.350 0.012 0.000 0.281 100 T C -0.318 174.407 174.700 0.041 0.000 1.005 100 T CA -0.551 61.605 62.100 0.092 0.000 1.025 100 T CB 2.199 71.174 68.868 0.178 0.000 0.977 100 T HN 0.313 nan 8.240 nan 0.000 0.458 101 V N 4.125 124.084 119.914 0.076 0.000 2.487 101 V HA 0.627 4.754 4.120 0.012 0.000 0.298 101 V C -1.301 174.794 176.094 0.003 0.000 1.028 101 V CA -0.861 61.435 62.300 -0.008 0.000 0.860 101 V CB 0.865 32.748 31.823 0.100 0.000 0.991 101 V HN 0.923 nan 8.190 nan 0.000 0.427 102 Y N 4.758 124.967 120.300 -0.153 0.000 2.534 102 Y HA 0.846 5.404 4.550 0.012 0.000 0.345 102 Y C -2.986 172.645 175.900 -0.448 0.000 1.031 102 Y CA -3.457 54.483 58.100 -0.266 0.000 1.022 102 Y CB 1.616 40.003 38.460 -0.121 0.000 1.292 102 Y HN 0.412 nan 8.280 nan 0.000 0.459 103 P HA 0.265 nan 4.420 nan 0.000 0.272 103 P C -0.509 176.691 177.300 -0.165 0.000 1.223 103 P CA 0.101 62.889 63.100 -0.520 0.000 0.784 103 P CB 2.044 33.302 31.700 -0.736 0.000 0.923 104 S N 0.274 115.935 115.700 -0.063 0.000 2.819 104 S HA 0.599 5.076 4.470 0.012 0.000 0.299 104 S C -1.115 173.570 174.600 0.142 0.000 1.192 104 S CA -0.667 57.604 58.200 0.117 0.000 0.847 104 S CB 1.279 64.547 63.200 0.113 0.000 1.224 104 S HN 0.350 nan 8.310 nan 0.000 0.537 105 K N -0.269 120.197 120.400 0.110 0.000 2.395 105 K HA 0.546 4.873 4.320 0.012 0.000 0.245 105 K C 0.310 176.928 176.600 0.030 0.000 1.017 105 K CA -0.541 55.783 56.287 0.061 0.000 0.852 105 K CB 1.566 34.093 32.500 0.045 0.000 1.311 105 K HN 0.563 nan 8.250 nan 0.000 0.452 106 T N -0.806 113.756 114.554 0.014 0.000 3.087 106 T HA 0.111 4.469 4.350 0.012 0.000 0.237 106 T C 0.065 174.769 174.700 0.007 0.000 0.990 106 T CA 0.597 62.701 62.100 0.007 0.000 1.160 106 T CB 0.208 69.074 68.868 -0.003 0.000 0.923 106 T HN 0.368 nan 8.240 nan 0.000 0.442 107 Q N 1.623 121.425 119.800 0.004 0.000 2.237 107 Q HA 0.490 4.837 4.340 0.012 0.000 0.219 107 Q C -2.608 173.392 176.000 0.000 0.000 0.999 107 Q CA -2.056 53.748 55.803 0.002 0.000 0.959 107 Q CB 0.304 29.042 28.738 -0.000 0.000 1.173 107 Q HN 0.250 nan 8.270 nan 0.000 0.527 108 P HA 0.022 nan 4.420 nan 0.000 0.264 108 P C -1.136 176.153 177.300 -0.018 0.000 1.193 108 P CA 0.371 63.464 63.100 -0.013 0.000 0.763 108 P CB 0.416 32.108 31.700 -0.013 0.000 0.810 109 L N 2.423 123.627 121.223 -0.033 0.000 2.479 109 L HA 0.235 4.582 4.340 0.012 0.000 0.255 109 L C 1.292 178.116 176.870 -0.077 0.000 1.026 109 L CA -0.492 54.328 54.840 -0.033 0.000 0.842 109 L CB 1.693 43.745 42.059 -0.011 0.000 1.444 109 L HN 0.337 nan 8.230 nan 0.000 0.409 110 Q N 0.049 119.808 119.800 -0.069 0.000 2.398 110 Q HA 0.025 4.373 4.340 0.012 0.000 0.204 110 Q C -0.465 175.330 176.000 -0.342 0.000 0.932 110 Q CA 1.002 56.705 55.803 -0.166 0.000 0.916 110 Q CB 0.332 28.998 28.738 -0.120 0.000 1.024 110 Q HN 0.697 nan 8.270 nan 0.000 0.504 111 H N -0.769 118.239 119.070 -0.103 0.000 2.834 111 H HA 0.436 4.999 4.556 0.012 0.000 0.369 111 H C -1.223 174.030 175.328 -0.125 0.000 1.174 111 H CA -0.800 55.183 56.048 -0.107 0.000 1.165 111 H CB 1.278 31.029 29.762 -0.018 0.000 1.820 111 H HN 0.146 nan 8.280 nan 0.000 0.558 112 H N 0.186 119.354 119.070 0.163 0.000 2.767 112 H HA 0.039 4.602 4.556 0.012 0.000 0.316 112 H C 0.699 176.039 175.328 0.020 0.000 1.059 112 H CA 0.133 56.220 56.048 0.066 0.000 1.461 112 H CB 1.002 30.799 29.762 0.059 0.000 1.475 112 H HN 0.614 nan 8.280 nan 0.000 0.531 113 N N 3.119 121.883 118.700 0.106 0.000 2.319 113 N HA 0.052 4.799 4.740 0.012 0.000 0.189 113 N C -0.232 175.240 175.510 -0.063 0.000 1.042 113 N CA 0.075 53.136 53.050 0.018 0.000 0.879 113 N CB 0.482 38.975 38.487 0.010 0.000 1.052 113 N HN 0.499 nan 8.380 nan 0.000 0.446 114 L N -0.515 120.648 121.223 -0.101 0.000 2.319 114 L HA 0.580 4.927 4.340 0.012 0.000 0.267 114 L C -1.156 175.517 176.870 -0.329 0.000 1.011 114 L CA -0.960 53.756 54.840 -0.207 0.000 0.818 114 L CB 1.683 43.650 42.059 -0.154 0.000 1.316 114 L HN -0.028 nan 8.230 nan 0.000 0.432 115 L N 2.414 123.341 121.223 -0.493 0.000 2.322 115 L HA 0.613 4.960 4.340 0.012 0.000 0.279 115 L C -0.740 175.891 176.870 -0.399 0.000 1.036 115 L CA -0.894 53.573 54.840 -0.621 0.000 0.807 115 L CB 2.096 43.575 42.059 -0.966 0.000 1.226 115 L HN 0.468 nan 8.230 nan 0.000 0.433 116 V N 1.825 121.520 119.914 -0.366 0.000 2.448 116 V HA 0.233 4.360 4.120 0.012 0.000 0.295 116 V C -0.345 175.641 176.094 -0.181 0.000 1.025 116 V CA -0.695 61.428 62.300 -0.296 0.000 0.859 116 V CB 1.795 33.231 31.823 -0.644 0.000 0.988 116 V HN 0.845 nan 8.190 nan 0.000 0.431 117 c N 4.810 123.469 118.600 0.098 0.000 2.255 117 c HA 0.655 5.232 4.570 0.012 0.000 0.326 117 c C 0.741 174.761 174.090 -0.117 0.000 1.258 117 c CA -0.130 56.144 56.329 -0.091 0.000 1.676 117 c CB -0.048 42.246 42.510 -0.361 0.000 2.314 117 c HN 0.963 nan 8.230 nan 0.000 0.509 118 S N 4.876 120.512 115.700 -0.107 0.000 2.433 118 S HA 0.712 5.189 4.470 0.012 0.000 0.310 118 S C -0.852 173.763 174.600 0.025 0.000 1.097 118 S CA -0.440 57.758 58.200 -0.005 0.000 1.103 118 S CB 0.743 63.996 63.200 0.089 0.000 0.992 118 S HN 0.704 nan 8.310 nan 0.000 0.469 119 V N 5.337 125.287 119.914 0.060 0.000 2.376 119 V HA 0.665 4.792 4.120 0.012 0.000 0.287 119 V C -0.101 176.174 176.094 0.302 0.000 1.015 119 V CA -0.568 61.784 62.300 0.087 0.000 0.834 119 V CB 1.173 32.956 31.823 -0.066 0.000 1.001 119 V HN 0.959 nan 8.190 nan 0.000 0.428 120 S N 2.708 118.578 115.700 0.284 0.000 2.570 120 S HA 0.811 5.289 4.470 0.012 0.000 0.286 120 S C 0.461 175.199 174.600 0.229 0.000 1.099 120 S CA 0.079 58.429 58.200 0.251 0.000 0.913 120 S CB 2.013 65.291 63.200 0.130 0.000 1.085 120 S HN 2.275 nan 8.310 nan 0.000 0.480 121 G N 1.240 110.070 108.800 0.051 0.000 2.182 121 G HA2 -0.153 3.815 3.960 0.012 0.000 0.248 121 G HA3 -0.153 3.815 3.960 0.012 0.000 0.248 121 G C -0.347 174.607 174.900 0.090 0.000 1.042 121 G CA 0.355 45.468 45.100 0.022 0.000 0.775 121 G HN 1.608 nan 8.290 nan 0.000 0.501 122 F N -1.543 118.466 119.950 0.097 0.000 2.470 122 F HA 0.894 5.428 4.527 0.011 0.000 0.329 122 F C -0.326 175.676 175.800 0.337 0.000 1.072 122 F CA -2.708 55.332 58.000 0.067 0.000 0.989 122 F CB 1.350 40.215 39.000 -0.225 0.000 1.193 122 F HN 0.110 nan 8.300 nan 0.000 0.481 123 Y N 2.264 122.822 120.300 0.429 0.000 2.482 123 Y HA 0.541 5.098 4.550 0.011 0.000 0.334 123 Y C -2.884 173.353 175.900 0.562 0.000 1.091 123 Y CA -2.303 56.105 58.100 0.513 0.000 1.027 123 Y CB 2.595 41.272 38.460 0.362 0.000 1.306 123 Y HN 0.460 nan 8.280 nan 0.000 0.446 124 P HA 0.289 nan 4.420 nan 0.000 0.312 124 P C 0.480 177.715 177.300 -0.107 0.000 1.308 124 P CA 0.161 62.979 63.100 -0.470 0.000 0.743 124 P CB 0.884 32.343 31.700 -0.402 0.000 1.364 125 G N -0.621 107.820 108.800 -0.598 0.000 2.408 125 G HA2 -0.126 3.841 3.960 0.012 0.000 0.217 125 G HA3 -0.126 3.841 3.960 0.012 0.000 0.217 125 G C 0.334 175.086 174.900 -0.246 0.000 1.150 125 G CA 0.568 45.141 45.100 -0.879 0.000 0.776 125 G HN 0.651 nan 8.290 nan 0.000 0.542 126 S N -0.134 115.445 115.700 -0.203 0.000 2.509 126 S HA 0.511 4.988 4.470 0.012 0.000 0.287 126 S C -0.404 174.144 174.600 -0.088 0.000 1.248 126 S CA -0.382 57.730 58.200 -0.146 0.000 1.089 126 S CB 1.128 64.232 63.200 -0.159 0.000 0.900 126 S HN 0.259 nan 8.310 nan 0.000 0.496 127 I N 1.201 121.725 120.570 -0.077 0.000 2.913 127 I HA 0.511 4.688 4.170 0.012 0.000 0.302 127 I C -1.500 174.558 176.117 -0.098 0.000 1.246 127 I CA -0.602 60.646 61.300 -0.086 0.000 1.010 127 I CB 2.488 40.336 38.000 -0.254 0.000 1.259 127 I HN 0.697 nan 8.210 nan 0.000 0.434 128 E N 4.522 124.664 120.200 -0.096 0.000 2.325 128 E HA 0.473 4.830 4.350 0.012 0.000 0.248 128 E C -1.807 174.737 176.600 -0.093 0.000 0.912 128 E CA -0.351 56.003 56.400 -0.076 0.000 0.782 128 E CB 1.527 31.200 29.700 -0.046 0.000 1.264 128 E HN 0.274 nan 8.360 nan 0.000 0.417 129 V N 5.712 125.560 119.914 -0.109 0.000 2.394 129 V HA 0.623 4.750 4.120 0.012 0.000 0.282 129 V C -0.136 175.885 176.094 -0.123 0.000 1.031 129 V CA -0.568 61.643 62.300 -0.148 0.000 0.881 129 V CB 1.151 32.865 31.823 -0.181 0.000 0.982 129 V HN 0.616 nan 8.190 nan 0.000 0.451 130 R N 2.712 123.134 120.500 -0.129 0.000 2.651 130 R HA 0.547 4.894 4.340 0.012 0.000 0.278 130 R C -1.866 174.390 176.300 -0.074 0.000 1.010 130 R CA -0.875 55.185 56.100 -0.068 0.000 0.896 130 R CB 1.636 31.950 30.300 0.023 0.000 1.211 130 R HN 0.539 nan 8.270 nan 0.000 0.456 131 W N 1.828 123.103 121.300 -0.042 0.000 2.438 131 W HA 0.514 5.181 4.660 0.013 0.000 0.324 131 W C -0.719 175.704 176.519 -0.161 0.000 1.119 131 W CA -0.373 56.986 57.345 0.023 0.000 1.221 131 W CB 1.322 30.787 29.460 0.008 0.000 1.253 131 W HN 0.363 nan 8.180 nan 0.000 0.555 132 F N 3.223 123.423 119.950 0.415 0.000 2.565 132 F HA 0.530 5.064 4.527 0.012 0.000 0.313 132 F C -0.761 175.136 175.800 0.162 0.000 1.091 132 F CA -1.124 57.004 58.000 0.214 0.000 0.915 132 F CB 1.561 40.635 39.000 0.123 0.000 1.208 132 F HN -0.042 nan 8.300 nan 0.000 0.453 133 L N 3.446 124.765 121.223 0.159 0.000 2.406 133 L HA 0.505 4.852 4.340 0.012 0.000 0.270 133 L C -0.385 176.473 176.870 -0.019 0.000 0.982 133 L CA -0.291 54.503 54.840 -0.077 0.000 0.843 133 L CB 1.111 42.984 42.059 -0.309 0.000 1.225 133 L HN 0.733 nan 8.230 nan 0.000 0.412 134 N N 3.887 122.582 118.700 -0.009 0.000 2.725 134 N HA -0.195 4.553 4.740 0.012 0.000 0.249 134 N C 0.918 176.463 175.510 0.058 0.000 1.103 134 N CA 1.177 54.234 53.050 0.011 0.000 0.707 134 N CB -1.100 37.374 38.487 -0.022 0.000 1.043 134 N HN 1.275 nan 8.380 nan 0.000 0.553 135 G N -2.038 106.840 108.800 0.129 0.000 2.217 135 G HA2 -0.340 3.627 3.960 0.012 0.000 0.246 135 G HA3 -0.340 3.627 3.960 0.012 0.000 0.246 135 G C -0.165 174.907 174.900 0.286 0.000 0.990 135 G CA 0.278 45.480 45.100 0.170 0.000 0.627 135 G HN 0.384 nan 8.290 nan 0.000 0.522 136 Q N 0.850 120.768 119.800 0.197 0.000 2.261 136 Q HA 0.365 4.712 4.340 0.012 0.000 0.252 136 Q C -0.046 175.957 176.000 0.006 0.000 0.915 136 Q CA -0.307 55.562 55.803 0.109 0.000 0.915 136 Q CB 1.547 30.302 28.738 0.028 0.000 1.204 136 Q HN 0.594 nan 8.270 nan 0.000 0.421 137 E N 2.390 122.475 120.200 -0.192 0.000 2.259 137 E HA 0.008 4.365 4.350 0.012 0.000 0.281 137 E C -0.646 175.802 176.600 -0.252 0.000 1.037 137 E CA -0.128 55.943 56.400 -0.549 0.000 0.854 137 E CB 0.667 29.994 29.700 -0.622 0.000 1.051 137 E HN 0.318 nan 8.360 nan 0.000 0.409 138 E N 4.662 124.745 120.200 -0.196 0.000 1.861 138 E HA -0.014 4.344 4.350 0.012 0.000 0.263 138 E C 0.325 176.888 176.600 -0.061 0.000 1.137 138 E CA -0.018 56.335 56.400 -0.078 0.000 0.944 138 E CB 1.098 30.786 29.700 -0.019 0.000 1.092 138 E HN 0.451 nan 8.360 nan 0.000 0.420 139 K N 2.227 122.586 120.400 -0.068 0.000 2.025 139 K HA -0.067 4.260 4.320 0.012 0.000 0.207 139 K C 0.557 177.143 176.600 -0.023 0.000 1.049 139 K CA 1.070 57.327 56.287 -0.049 0.000 0.933 139 K CB 0.252 32.724 32.500 -0.047 0.000 0.714 139 K HN 0.355 nan 8.250 nan 0.000 0.438 140 A N -1.298 121.507 122.820 -0.024 0.000 2.320 140 A HA 0.593 4.920 4.320 0.012 0.000 0.334 140 A C 0.409 177.979 177.584 -0.023 0.000 1.147 140 A CA -0.299 51.727 52.037 -0.018 0.000 0.820 140 A CB 1.202 20.192 19.000 -0.018 0.000 1.218 140 A HN 0.560 nan 8.150 nan 0.000 0.482 141 G N -0.107 108.680 108.800 -0.023 0.000 2.135 141 G HA2 -0.008 3.959 3.960 0.012 0.000 0.183 141 G HA3 -0.008 3.959 3.960 0.012 0.000 0.183 141 G C -0.176 174.695 174.900 -0.049 0.000 1.004 141 G CA 0.260 45.338 45.100 -0.036 0.000 0.677 141 G HN 1.794 nan 8.290 nan 0.000 0.512 142 M N -1.334 118.253 119.600 -0.021 0.000 2.501 142 M HA 0.897 5.384 4.480 0.012 0.000 0.293 142 M C -1.093 175.218 176.300 0.018 0.000 1.192 142 M CA -1.261 54.036 55.300 -0.004 0.000 0.886 142 M CB 2.652 35.286 32.600 0.055 0.000 1.710 142 M HN 0.349 nan 8.290 nan 0.000 0.457 143 V N 0.798 120.724 119.914 0.022 0.000 3.113 143 V HA 0.897 5.025 4.120 0.012 0.000 0.316 143 V C -1.068 175.052 176.094 0.042 0.000 1.125 143 V CA -0.170 62.144 62.300 0.023 0.000 1.026 143 V CB 2.562 34.389 31.823 0.007 0.000 1.080 143 V HN 1.061 nan 8.190 nan 0.000 0.444 144 S N 0.126 115.847 115.700 0.035 0.000 2.607 144 S HA 0.446 4.923 4.470 0.012 0.000 0.273 144 S C 0.595 175.217 174.600 0.036 0.000 1.148 144 S CA 0.213 58.438 58.200 0.041 0.000 0.833 144 S CB 1.980 65.204 63.200 0.039 0.000 1.130 144 S HN 1.127 nan 8.310 nan 0.000 0.470 145 T N 0.266 114.846 114.554 0.043 0.000 3.081 145 T HA 0.494 4.851 4.350 0.012 0.000 0.255 145 T C 1.261 175.988 174.700 0.045 0.000 1.113 145 T CA 0.880 63.007 62.100 0.044 0.000 1.082 145 T CB -0.819 68.082 68.868 0.055 0.000 0.939 145 T HN 1.819 nan 8.240 nan 0.000 0.506 146 G N 1.222 110.049 108.800 0.045 0.000 2.741 146 G HA2 -0.053 3.915 3.960 0.012 0.000 0.222 146 G HA3 -0.053 3.915 3.960 0.012 0.000 0.222 146 G C -0.850 174.092 174.900 0.069 0.000 1.364 146 G CA -0.443 44.683 45.100 0.044 0.000 0.866 146 G HN 0.606 nan 8.290 nan 0.000 0.555 147 L N 0.201 121.463 121.223 0.064 0.000 2.331 147 L HA 0.720 5.067 4.340 0.012 0.000 0.278 147 L C 0.434 177.380 176.870 0.127 0.000 1.106 147 L CA -0.170 54.730 54.840 0.101 0.000 0.824 147 L CB 0.847 42.918 42.059 0.020 0.000 1.142 147 L HN 0.464 nan 8.230 nan 0.000 0.443 148 I N 4.477 125.151 120.570 0.174 0.000 2.410 148 I HA 0.277 4.454 4.170 0.012 0.000 0.286 148 I C -0.199 176.012 176.117 0.157 0.000 1.009 148 I CA -0.576 60.804 61.300 0.133 0.000 1.111 148 I CB 1.416 39.462 38.000 0.077 0.000 1.262 148 I HN 0.508 nan 8.210 nan 0.000 0.443 149 Q N 5.083 124.949 119.800 0.109 0.000 2.297 149 Q HA 0.177 4.524 4.340 0.012 0.000 0.267 149 Q C 0.427 176.329 176.000 -0.164 0.000 1.006 149 Q CA -0.092 55.641 55.803 -0.117 0.000 0.896 149 Q CB 1.188 29.867 28.738 -0.099 0.000 1.186 149 Q HN 0.558 nan 8.270 nan 0.000 0.392 150 N N 1.313 119.856 118.700 -0.263 0.000 2.415 150 N HA -0.012 4.735 4.740 0.012 0.000 0.176 150 N C 0.948 176.366 175.510 -0.153 0.000 1.042 150 N CA 0.940 53.888 53.050 -0.170 0.000 0.902 150 N CB 0.626 39.017 38.487 -0.160 0.000 0.986 150 N HN 0.920 nan 8.380 nan 0.000 0.447 151 G N 1.830 110.499 108.800 -0.218 0.000 2.175 151 G HA2 -0.218 3.750 3.960 0.012 0.000 0.244 151 G HA3 -0.218 3.750 3.960 0.012 0.000 0.244 151 G C -0.016 174.815 174.900 -0.114 0.000 0.982 151 G CA 0.498 45.496 45.100 -0.170 0.000 0.641 151 G HN 0.518 nan 8.290 nan 0.000 0.527 152 D N -1.611 118.731 120.400 -0.097 0.000 2.623 152 D HA 0.271 4.919 4.640 0.012 0.000 0.252 152 D C 0.664 177.072 176.300 0.180 0.000 1.294 152 D CA -0.853 53.181 54.000 0.057 0.000 0.824 152 D CB -0.839 39.970 40.800 0.015 0.000 1.070 152 D HN 0.639 nan 8.370 nan 0.000 0.487 153 W N 0.700 121.871 121.300 -0.215 0.000 4.435 153 W HA -0.218 4.448 4.660 0.010 0.000 0.351 153 W C -0.067 176.347 176.519 -0.175 0.000 1.319 153 W CA 0.871 58.062 57.345 -0.257 0.000 0.791 153 W CB -2.716 26.528 29.460 -0.360 0.000 2.419 153 W HN 0.313 nan 8.180 nan 0.000 1.406 154 T N -2.847 111.626 114.554 -0.136 0.000 2.900 154 T HA 0.804 5.161 4.350 0.012 0.000 0.295 154 T C -0.472 173.893 174.700 -0.559 0.000 1.044 154 T CA -0.924 61.064 62.100 -0.186 0.000 0.995 154 T CB 2.007 70.809 68.868 -0.109 0.000 1.072 154 T HN -0.052 nan 8.240 nan 0.000 0.473 155 F N 1.111 120.747 119.950 -0.523 0.000 2.509 155 F HA 0.731 5.264 4.527 0.011 0.000 0.334 155 F C 0.520 175.781 175.800 -0.899 0.000 1.060 155 F CA -0.706 56.860 58.000 -0.723 0.000 0.997 155 F CB 1.911 40.425 39.000 -0.810 0.000 1.271 155 F HN 0.884 nan 8.300 nan 0.000 0.488 156 Q N -0.369 119.313 119.800 -0.196 0.000 2.435 156 Q HA 0.712 5.060 4.340 0.012 0.000 0.282 156 Q C -1.606 174.535 176.000 0.236 0.000 1.020 156 Q CA -0.928 54.918 55.803 0.070 0.000 0.820 156 Q CB 2.552 31.317 28.738 0.046 0.000 1.436 156 Q HN 0.647 nan 8.270 nan 0.000 0.395 157 T N 0.832 115.561 114.554 0.292 0.000 2.853 157 T HA 0.631 4.989 4.350 0.012 0.000 0.311 157 T C -2.025 172.749 174.700 0.123 0.000 1.307 157 T CA -0.543 61.672 62.100 0.192 0.000 1.019 157 T CB 1.348 70.334 68.868 0.198 0.000 1.264 157 T HN 0.532 nan 8.240 nan 0.000 0.497 158 L N 2.952 124.224 121.223 0.082 0.000 2.381 158 L HA 0.727 5.074 4.340 0.012 0.000 0.274 158 L C -0.697 176.200 176.870 0.046 0.000 0.988 158 L CA -0.823 54.046 54.840 0.049 0.000 0.824 158 L CB 2.194 44.282 42.059 0.048 0.000 1.263 158 L HN 0.393 nan 8.230 nan 0.000 0.410 159 V N 4.242 124.184 119.914 0.045 0.000 2.357 159 V HA 0.503 4.630 4.120 0.012 0.000 0.284 159 V C -0.064 176.184 176.094 0.257 0.000 1.018 159 V CA -0.358 62.008 62.300 0.110 0.000 0.841 159 V CB 1.508 33.369 31.823 0.062 0.000 0.991 159 V HN 0.698 nan 8.190 nan 0.000 0.437 160 M N 5.848 125.552 119.600 0.173 0.000 2.227 160 M HA 0.541 5.028 4.480 0.012 0.000 0.335 160 M C -0.907 175.373 176.300 -0.034 0.000 1.053 160 M CA -0.513 54.830 55.300 0.071 0.000 0.973 160 M CB 1.924 34.516 32.600 -0.014 0.000 1.623 160 M HN 0.486 nan 8.290 nan 0.000 0.434 161 L N 4.625 125.663 121.223 -0.310 0.000 2.272 161 L HA 0.384 4.731 4.340 0.012 0.000 0.289 161 L C -0.234 176.417 176.870 -0.364 0.000 1.032 161 L CA -0.022 54.523 54.840 -0.493 0.000 0.810 161 L CB 0.851 42.227 42.059 -1.138 0.000 1.205 161 L HN 0.663 nan 8.230 nan 0.000 0.422 162 E N 3.475 123.545 120.200 -0.217 0.000 1.936 162 E HA 0.346 4.704 4.350 0.012 0.000 0.267 162 E C -1.087 175.434 176.600 -0.132 0.000 1.076 162 E CA -0.459 55.846 56.400 -0.158 0.000 0.870 162 E CB -0.015 29.629 29.700 -0.093 0.000 1.093 162 E HN 0.584 nan 8.360 nan 0.000 0.411 163 T N -1.666 112.795 114.554 -0.154 0.000 2.971 163 T HA 0.257 4.615 4.350 0.012 0.000 0.304 163 T C -0.059 174.598 174.700 -0.072 0.000 1.038 163 T CA -0.874 61.184 62.100 -0.070 0.000 1.007 163 T CB 1.408 70.286 68.868 0.018 0.000 1.055 163 T HN 0.153 nan 8.240 nan 0.000 0.451 164 V N 3.998 123.901 119.914 -0.019 0.000 2.421 164 V HA 0.234 4.361 4.120 0.012 0.000 0.271 164 V C -1.973 174.154 176.094 0.055 0.000 1.031 164 V CA -1.167 61.135 62.300 0.004 0.000 1.032 164 V CB -0.426 31.402 31.823 0.009 0.000 1.009 164 V HN 0.762 nan 8.190 nan 0.000 0.477 165 P HA 0.215 nan 4.420 nan 0.000 0.264 165 P C 0.170 177.593 177.300 0.205 0.000 1.193 165 P CA -0.155 63.065 63.100 0.199 0.000 0.763 165 P CB 0.646 32.499 31.700 0.254 0.000 0.810 166 R N 0.952 121.599 120.500 0.244 0.000 2.745 166 R HA 0.452 4.799 4.340 0.012 0.000 0.251 166 R C 0.493 176.857 176.300 0.106 0.000 1.257 166 R CA -0.197 55.983 56.100 0.133 0.000 1.102 166 R CB -0.146 30.214 30.300 0.101 0.000 1.151 166 R HN 0.350 nan 8.270 nan 0.000 0.571 167 S N -1.008 114.728 115.700 0.059 0.000 2.498 167 S HA 0.546 5.023 4.470 0.012 0.000 0.324 167 S C 0.253 174.869 174.600 0.027 0.000 1.071 167 S CA 0.334 58.557 58.200 0.038 0.000 1.113 167 S CB 0.502 63.714 63.200 0.020 0.000 0.976 167 S HN 0.723 nan 8.310 nan 0.000 0.462 168 G N 3.737 112.552 108.800 0.024 0.000 3.753 168 G HA2 -0.033 3.934 3.960 0.012 0.000 0.196 168 G HA3 -0.033 3.934 3.960 0.012 0.000 0.196 168 G C 0.131 175.039 174.900 0.013 0.000 1.538 168 G CA 0.334 45.441 45.100 0.011 0.000 1.040 168 G HN 0.713 nan 8.290 nan 0.000 0.427 169 E N -1.362 118.858 120.200 0.034 0.000 2.917 169 E HA -0.266 4.091 4.350 0.012 0.000 0.286 169 E C 0.769 177.368 176.600 -0.001 0.000 1.372 169 E CA 1.413 57.862 56.400 0.083 0.000 1.598 169 E CB -1.697 28.070 29.700 0.111 0.000 1.937 169 E HN 1.742 nan 8.360 nan 0.000 0.554 170 V N -0.342 119.616 119.914 0.073 0.000 6.241 170 V HA -0.274 3.853 4.120 0.012 0.000 0.296 170 V C -0.283 175.864 176.094 0.088 0.000 0.558 170 V CA 1.509 63.857 62.300 0.080 0.000 0.647 170 V CB -2.214 29.626 31.823 0.029 0.000 0.380 170 V HN 0.416 nan 8.190 nan 0.000 0.685 171 Y N 0.575 121.028 120.300 0.255 0.000 2.316 171 Y HA 0.600 5.157 4.550 0.012 0.000 0.331 171 Y C 1.038 177.195 175.900 0.428 0.000 1.083 171 Y CA 0.230 58.548 58.100 0.364 0.000 1.206 171 Y CB 1.652 40.353 38.460 0.403 0.000 1.195 171 Y HN 0.441 nan 8.280 nan 0.000 0.497 172 T N 2.616 117.540 114.554 0.617 0.000 2.881 172 T HA 0.263 4.620 4.350 0.012 0.000 0.290 172 T C -1.219 173.649 174.700 0.280 0.000 1.000 172 T CA -0.623 61.710 62.100 0.388 0.000 0.978 172 T CB 1.025 70.012 68.868 0.199 0.000 0.997 172 T HN 0.694 nan 8.240 nan 0.000 0.443 173 c N 3.657 122.208 118.600 -0.083 0.000 2.295 173 c HA 0.586 5.163 4.570 0.012 0.000 0.331 173 c C 0.023 173.989 174.090 -0.207 0.000 1.280 173 c CA -0.292 55.763 56.329 -0.457 0.000 1.746 173 c CB -0.099 41.956 42.510 -0.758 0.000 2.328 173 c HN 0.929 nan 8.230 nan 0.000 0.521 174 Q N 4.510 124.228 119.800 -0.136 0.000 2.341 174 Q HA 0.604 4.952 4.340 0.012 0.000 0.268 174 Q C -1.632 174.310 176.000 -0.097 0.000 1.013 174 Q CA -0.342 55.410 55.803 -0.086 0.000 0.798 174 Q CB 1.568 30.286 28.738 -0.033 0.000 1.253 174 Q HN 0.669 nan 8.270 nan 0.000 0.457 175 V N 4.447 124.293 119.914 -0.113 0.000 2.350 175 V HA 0.302 4.430 4.120 0.012 0.000 0.285 175 V C -0.755 175.292 176.094 -0.079 0.000 1.014 175 V CA -0.690 61.535 62.300 -0.125 0.000 0.831 175 V CB 1.494 33.215 31.823 -0.170 0.000 1.000 175 V HN 0.788 nan 8.190 nan 0.000 0.433 176 E N 4.003 124.169 120.200 -0.057 0.000 2.231 176 E HA 0.630 4.987 4.350 0.012 0.000 0.277 176 E C -0.518 176.092 176.600 0.017 0.000 0.999 176 E CA -0.467 55.919 56.400 -0.023 0.000 0.827 176 E CB 1.531 31.216 29.700 -0.025 0.000 1.101 176 E HN 0.705 nan 8.360 nan 0.000 0.393 177 H N 1.952 120.968 119.070 -0.089 0.000 3.094 177 H HA 0.109 4.673 4.556 0.013 0.000 0.346 177 H C -2.224 173.083 175.328 -0.035 0.000 1.238 177 H CA -1.677 54.320 56.048 -0.084 0.000 1.209 177 H CB 2.001 31.697 29.762 -0.111 0.000 1.911 177 H HN 0.265 nan 8.280 nan 0.000 0.540 178 P HA -0.200 nan 4.420 nan 0.000 0.217 178 P C 1.364 178.661 177.300 -0.006 0.000 1.151 178 P CA 2.263 65.236 63.100 -0.212 0.000 0.849 178 P CB 0.152 31.664 31.700 -0.312 0.000 0.787 179 S N -2.001 113.818 115.700 0.197 0.000 2.453 179 S HA 0.000 4.477 4.470 0.012 0.000 0.231 179 S C 0.857 175.541 174.600 0.140 0.000 1.005 179 S CA 0.127 58.468 58.200 0.235 0.000 0.949 179 S CB -0.753 62.667 63.200 0.366 0.000 0.774 179 S HN 0.052 nan 8.310 nan 0.000 0.510 180 V N 2.415 122.401 119.914 0.120 0.000 2.628 180 V HA 0.476 4.603 4.120 0.012 0.000 0.306 180 V C 1.343 177.459 176.094 0.036 0.000 1.045 180 V CA -0.007 62.332 62.300 0.065 0.000 0.905 180 V CB 1.869 33.724 31.823 0.052 0.000 0.997 180 V HN 0.533 nan 8.190 nan 0.000 0.436 181 T N 1.534 116.102 114.554 0.023 0.000 3.023 181 T HA 0.090 4.448 4.350 0.012 0.000 0.266 181 T C 0.531 175.232 174.700 0.002 0.000 1.093 181 T CA 0.793 62.900 62.100 0.011 0.000 1.129 181 T CB -0.234 68.639 68.868 0.009 0.000 0.899 181 T HN 1.032 nan 8.240 nan 0.000 0.491 182 S N 0.538 116.238 115.700 0.000 0.000 2.540 182 S HA 0.661 5.138 4.470 0.012 0.000 0.275 182 S C -3.407 171.184 174.600 -0.016 0.000 1.123 182 S CA -1.713 56.481 58.200 -0.011 0.000 0.907 182 S CB 1.590 64.781 63.200 -0.016 0.000 1.081 182 S HN -0.004 nan 8.310 nan 0.000 0.476 183 P HA 0.237 nan 4.420 nan 0.000 0.266 183 P C -0.912 176.361 177.300 -0.045 0.000 1.195 183 P CA -0.241 62.838 63.100 -0.036 0.000 0.768 183 P CB 0.225 31.896 31.700 -0.049 0.000 0.838 184 L N 2.443 123.637 121.223 -0.048 0.000 2.331 184 L HA 0.362 4.710 4.340 0.012 0.000 0.278 184 L C 0.890 177.718 176.870 -0.070 0.000 1.106 184 L CA -0.094 54.716 54.840 -0.051 0.000 0.824 184 L CB 0.434 42.463 42.059 -0.050 0.000 1.142 184 L HN 0.426 nan 8.230 nan 0.000 0.443 185 T N 0.326 114.845 114.554 -0.060 0.000 2.829 185 T HA 0.722 5.080 4.350 0.012 0.000 0.280 185 T C -0.426 174.256 174.700 -0.030 0.000 0.999 185 T CA -0.825 61.237 62.100 -0.063 0.000 0.983 185 T CB 1.787 70.611 68.868 -0.073 0.000 0.968 185 T HN 0.329 nan 8.240 nan 0.000 0.446 186 V N -0.050 119.852 119.914 -0.021 0.000 2.588 186 V HA 0.658 4.785 4.120 0.012 0.000 0.304 186 V C -0.401 175.754 176.094 0.103 0.000 1.042 186 V CA -0.999 61.322 62.300 0.036 0.000 0.877 186 V CB 1.475 33.322 31.823 0.039 0.000 0.996 186 V HN 1.000 nan 8.190 nan 0.000 0.425 187 E N 2.682 122.966 120.200 0.139 0.000 2.231 187 E HA 0.465 4.823 4.350 0.012 0.000 0.277 187 E C -1.771 175.017 176.600 0.314 0.000 0.999 187 E CA -0.460 56.064 56.400 0.207 0.000 0.827 187 E CB 2.466 32.242 29.700 0.125 0.000 1.101 187 E HN 0.814 nan 8.360 nan 0.000 0.393 188 W N 3.838 125.253 121.300 0.192 0.000 2.830 188 W HA 0.292 4.959 4.660 0.012 0.000 0.335 188 W C -1.087 175.548 176.519 0.194 0.000 1.043 188 W CA -0.551 56.896 57.345 0.169 0.000 1.239 188 W CB 0.941 30.498 29.460 0.162 0.000 1.378 188 W HN 0.391 nan 8.180 nan 0.000 0.456 189 R N 5.024 125.230 120.500 -0.491 0.000 2.502 189 R HA 0.802 5.149 4.340 0.012 0.000 0.298 189 R C -0.273 175.508 176.300 -0.866 0.000 1.018 189 R CA -0.937 54.866 56.100 -0.495 0.000 0.899 189 R CB 1.156 31.364 30.300 -0.154 0.000 1.181 189 R HN 0.414 nan 8.270 nan 0.000 0.444 190 A N 0.000 122.216 122.820 -1.007 0.000 2.254 190 A HA 0.000 4.327 4.320 0.012 0.000 0.244 190 A CA 0.000 51.681 52.037 -0.593 0.000 0.836 190 A CB 0.000 18.823 19.000 -0.295 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486