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 1t0m_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRWEPPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 1 G C 0.000 174.702 174.900 -0.330 0.000 0.946 1 G CA 0.000 44.987 45.100 -0.189 0.000 0.502 2 P HA 0.455 nan 4.420 nan 0.000 0.276 2 P C -1.182 175.867 177.300 -0.417 0.000 1.244 2 P CA 0.017 62.971 63.100 -0.243 0.000 0.801 2 P CB 1.326 32.968 31.700 -0.097 0.000 1.006 3 H N -0.898 118.190 119.070 0.030 0.000 2.949 3 H HA 0.556 5.104 4.556 -0.014 0.000 0.356 3 H C -0.262 175.104 175.328 0.064 0.000 1.212 3 H CA -0.429 55.641 56.048 0.036 0.000 1.136 3 H CB 2.189 31.964 29.762 0.022 0.000 1.869 3 H HN 0.547 nan 8.280 nan 0.000 0.556 4 S N 0.969 116.803 115.700 0.224 0.000 2.541 4 S HA 0.523 4.985 4.470 -0.014 0.000 0.271 4 S C -1.662 173.039 174.600 0.168 0.000 1.133 4 S CA -0.876 57.433 58.200 0.182 0.000 0.876 4 S CB 2.230 65.520 63.200 0.149 0.000 1.105 4 S HN 0.357 nan 8.310 nan 0.000 0.470 5 L N 1.877 123.220 121.223 0.199 0.000 2.406 5 L HA 0.715 5.047 4.340 -0.014 0.000 0.270 5 L C -0.853 176.162 176.870 0.241 0.000 0.982 5 L CA -0.216 54.752 54.840 0.214 0.000 0.843 5 L CB 1.213 43.462 42.059 0.316 0.000 1.225 5 L HN 0.911 nan 8.230 nan 0.000 0.412 6 R N 4.165 124.774 120.500 0.182 0.000 2.673 6 R HA 0.511 4.842 4.340 -0.014 0.000 0.281 6 R C -1.760 174.659 176.300 0.199 0.000 0.991 6 R CA -0.788 55.462 56.100 0.249 0.000 0.896 6 R CB 2.284 32.731 30.300 0.246 0.000 1.201 6 R HN 0.468 nan 8.270 nan 0.000 0.457 7 Y N 1.296 121.869 120.300 0.455 0.000 2.352 7 Y HA 0.420 4.961 4.550 -0.015 0.000 0.339 7 Y C -0.475 175.663 175.900 0.397 0.000 0.992 7 Y CA -0.632 57.736 58.100 0.447 0.000 1.100 7 Y CB 1.269 39.903 38.460 0.289 0.000 1.192 7 Y HN 0.371 nan 8.280 nan 0.000 0.458 8 F N 2.962 123.085 119.950 0.288 0.000 2.361 8 F HA 0.521 5.039 4.527 -0.015 0.000 0.364 8 F C -0.326 175.513 175.800 0.065 0.000 1.117 8 F CA -1.227 56.870 58.000 0.162 0.000 1.071 8 F CB 0.945 40.062 39.000 0.195 0.000 1.188 8 F HN 0.080 nan 8.300 nan 0.000 0.464 9 V N 2.822 122.778 119.914 0.069 0.000 2.513 9 V HA 0.654 4.766 4.120 -0.014 0.000 0.299 9 V C -0.161 175.830 176.094 -0.172 0.000 1.035 9 V CA -0.533 61.681 62.300 -0.144 0.000 0.889 9 V CB 2.088 33.782 31.823 -0.214 0.000 0.988 9 V HN 0.746 nan 8.190 nan 0.000 0.440 10 T N 3.284 117.655 114.554 -0.305 0.000 2.921 10 T HA 0.749 5.091 4.350 -0.014 0.000 0.297 10 T C -0.554 174.028 174.700 -0.198 0.000 1.013 10 T CA -0.409 61.591 62.100 -0.167 0.000 0.990 10 T CB 1.721 70.538 68.868 -0.085 0.000 1.023 10 T HN 0.964 nan 8.240 nan 0.000 0.447 11 A N 2.649 125.476 122.820 0.011 0.000 2.357 11 A HA 0.757 5.069 4.320 -0.014 0.000 0.295 11 A C -0.944 176.736 177.584 0.160 0.000 1.121 11 A CA -0.627 51.505 52.037 0.158 0.000 0.742 11 A CB 0.989 20.200 19.000 0.350 0.000 1.181 11 A HN 0.671 nan 8.150 nan 0.000 0.454 12 V N 2.875 122.862 119.914 0.121 0.000 2.444 12 V HA 0.495 4.607 4.120 -0.014 0.000 0.294 12 V C 0.552 176.702 176.094 0.094 0.000 1.022 12 V CA -0.445 61.910 62.300 0.092 0.000 0.850 12 V CB 1.597 33.444 31.823 0.040 0.000 0.992 12 V HN 1.061 nan 8.190 nan 0.000 0.426 13 S N 4.983 120.747 115.700 0.107 0.000 2.592 13 S HA 0.590 5.052 4.470 -0.014 0.000 0.271 13 S C 0.047 174.677 174.600 0.049 0.000 1.326 13 S CA -0.684 57.573 58.200 0.095 0.000 1.024 13 S CB 0.853 64.134 63.200 0.135 0.000 0.921 13 S HN 0.735 nan 8.310 nan 0.000 0.527 14 R N 1.007 121.532 120.500 0.042 0.000 2.638 14 R HA 0.290 4.622 4.340 -0.014 0.000 0.261 14 R C -2.909 173.404 176.300 0.021 0.000 1.515 14 R CA -1.473 54.638 56.100 0.019 0.000 1.623 14 R CB 0.872 31.180 30.300 0.014 0.000 1.347 14 R HN 0.553 nan 8.270 nan 0.000 0.705 15 P HA -0.117 nan 4.420 nan 0.000 0.260 15 P C 0.906 178.216 177.300 0.016 0.000 1.172 15 P CA 1.558 64.675 63.100 0.028 0.000 0.760 15 P CB 0.891 32.613 31.700 0.037 0.000 0.773 16 G N 2.918 111.727 108.800 0.016 0.000 2.267 16 G HA2 -0.299 3.653 3.960 -0.014 0.000 0.257 16 G HA3 -0.299 3.653 3.960 -0.014 0.000 0.257 16 G C 0.682 175.586 174.900 0.007 0.000 0.998 16 G CA 0.301 45.407 45.100 0.010 0.000 0.620 16 G HN 0.510 nan 8.290 nan 0.000 0.529 17 L N 0.600 121.827 121.223 0.007 0.000 2.640 17 L HA 0.556 4.888 4.340 -0.014 0.000 0.230 17 L C 1.400 178.273 176.870 0.005 0.000 1.123 17 L CA 0.568 55.410 54.840 0.003 0.000 0.900 17 L CB 0.197 42.256 42.059 -0.001 0.000 1.146 17 L HN 1.032 nan 8.230 nan 0.000 0.484 18 G N -0.293 108.514 108.800 0.011 0.000 2.334 18 G HA2 -0.065 3.887 3.960 -0.014 0.000 0.315 18 G HA3 -0.065 3.887 3.960 -0.014 0.000 0.315 18 G C -1.219 173.694 174.900 0.022 0.000 1.284 18 G CA -0.936 44.172 45.100 0.013 0.000 0.985 18 G HN -0.130 nan 8.290 nan 0.000 0.504 19 E N 0.650 120.865 120.200 0.025 0.000 2.392 19 E HA 0.392 4.734 4.350 -0.014 0.000 0.259 19 E C -2.026 174.604 176.600 0.050 0.000 1.108 19 E CA -1.171 55.252 56.400 0.038 0.000 0.916 19 E CB 0.228 29.951 29.700 0.038 0.000 0.989 19 E HN 0.217 nan 8.360 nan 0.000 0.432 20 P HA 0.021 nan 4.420 nan 0.000 0.267 20 P C -0.195 177.166 177.300 0.102 0.000 1.200 20 P CA 0.253 63.408 63.100 0.093 0.000 0.772 20 P CB 0.467 32.243 31.700 0.125 0.000 0.855 21 R N 2.917 123.470 120.500 0.088 0.000 2.265 21 R HA 0.293 4.625 4.340 -0.014 0.000 0.314 21 R C -1.276 175.099 176.300 0.126 0.000 1.053 21 R CA -0.414 55.731 56.100 0.074 0.000 0.931 21 R CB 0.108 30.420 30.300 0.020 0.000 1.024 21 R HN 0.476 nan 8.270 nan 0.000 0.457 22 Y N 5.272 125.575 120.300 0.006 0.000 2.409 22 Y HA 0.457 4.997 4.550 -0.016 0.000 0.343 22 Y C -1.020 174.892 175.900 0.019 0.000 0.973 22 Y CA -0.766 57.342 58.100 0.012 0.000 1.064 22 Y CB 1.570 40.073 38.460 0.073 0.000 1.207 22 Y HN 0.506 nan 8.280 nan 0.000 0.452 23 M N 5.033 124.235 119.600 -0.664 0.000 2.433 23 M HA 0.384 4.855 4.480 -0.014 0.000 0.290 23 M C -1.555 174.414 176.300 -0.552 0.000 1.173 23 M CA -0.647 54.392 55.300 -0.435 0.000 0.905 23 M CB 2.797 35.251 32.600 -0.244 0.000 1.692 23 M HN 0.606 nan 8.290 nan 0.000 0.462 24 E N 2.102 122.156 120.200 -0.244 0.000 2.216 24 E HA 0.570 4.911 4.350 -0.014 0.000 0.260 24 E C -1.571 174.996 176.600 -0.055 0.000 0.880 24 E CA -0.574 55.763 56.400 -0.105 0.000 0.765 24 E CB 2.814 32.538 29.700 0.039 0.000 1.174 24 E HN 0.373 nan 8.360 nan 0.000 0.417 25 V N 2.354 122.306 119.914 0.062 0.000 2.444 25 V HA 0.545 4.657 4.120 -0.014 0.000 0.294 25 V C 0.374 176.483 176.094 0.024 0.000 1.022 25 V CA -0.811 61.456 62.300 -0.055 0.000 0.850 25 V CB 1.774 33.553 31.823 -0.072 0.000 0.992 25 V HN 0.724 nan 8.190 nan 0.000 0.426 26 G N 3.240 111.912 108.800 -0.214 0.000 2.371 26 G HA2 0.651 4.603 3.960 -0.014 0.000 0.326 26 G HA3 0.651 4.603 3.960 -0.014 0.000 0.326 26 G C -1.611 173.177 174.900 -0.186 0.000 1.127 26 G CA -0.284 44.623 45.100 -0.322 0.000 0.885 26 G HN 0.496 nan 8.290 nan 0.000 0.477 27 Y N 0.359 120.752 120.300 0.154 0.000 2.406 27 Y HA 0.476 5.017 4.550 -0.014 0.000 0.340 27 Y C -0.204 175.745 175.900 0.083 0.000 0.975 27 Y CA -0.881 57.336 58.100 0.194 0.000 1.056 27 Y CB 2.777 41.248 38.460 0.017 0.000 1.210 27 Y HN 0.344 nan 8.280 nan 0.000 0.448 28 V N 3.610 123.596 119.914 0.120 0.000 2.378 28 V HA 0.253 4.364 4.120 -0.014 0.000 0.288 28 V C -0.612 175.552 176.094 0.116 0.000 1.016 28 V CA -1.030 61.244 62.300 -0.043 0.000 0.840 28 V CB 1.224 32.875 31.823 -0.287 0.000 0.994 28 V HN 0.918 nan 8.190 nan 0.000 0.431 29 D N 3.841 124.322 120.400 0.136 0.000 2.689 29 D HA -0.179 4.453 4.640 -0.014 0.000 0.237 29 D C 0.538 176.930 176.300 0.153 0.000 1.148 29 D CA 1.241 55.333 54.000 0.153 0.000 0.656 29 D CB -0.654 40.254 40.800 0.179 0.000 1.050 29 D HN 0.945 nan 8.370 nan 0.000 0.426 30 D N -2.176 118.314 120.400 0.149 0.000 3.059 30 D HA -0.175 4.457 4.640 -0.014 0.000 0.220 30 D C -0.188 176.293 176.300 0.302 0.000 1.169 30 D CA 1.524 55.594 54.000 0.116 0.000 0.902 30 D CB -1.478 39.331 40.800 0.014 0.000 1.116 30 D HN 0.336 nan 8.370 nan 0.000 0.417 31 T N 0.813 115.592 114.554 0.375 0.000 2.786 31 T HA 0.275 4.616 4.350 -0.014 0.000 0.283 31 T C 0.089 174.966 174.700 0.296 0.000 0.992 31 T CA -0.565 61.757 62.100 0.370 0.000 0.954 31 T CB 2.448 71.528 68.868 0.352 0.000 0.934 31 T HN 0.052 nan 8.240 nan 0.000 0.440 32 E N 2.488 122.739 120.200 0.084 0.000 2.417 32 E HA 0.098 4.440 4.350 -0.014 0.000 0.261 32 E C -0.012 176.580 176.600 -0.012 0.000 1.000 32 E CA -0.015 56.213 56.400 -0.287 0.000 0.919 32 E CB 0.272 29.733 29.700 -0.398 0.000 0.955 32 E HN 0.679 nan 8.360 nan 0.000 0.455 33 F N 3.778 123.560 119.950 -0.280 0.000 2.784 33 F HA 0.254 4.774 4.527 -0.012 0.000 0.323 33 F C -0.560 175.089 175.800 -0.252 0.000 1.085 33 F CA -0.370 57.447 58.000 -0.305 0.000 1.196 33 F CB 0.168 38.970 39.000 -0.329 0.000 1.053 33 F HN 0.114 nan 8.300 nan 0.000 0.578 34 V N -0.686 118.776 119.914 -0.754 0.000 3.120 34 V HA 0.728 4.840 4.120 -0.014 0.000 0.303 34 V C -1.071 174.766 176.094 -0.428 0.000 1.238 34 V CA -1.210 60.784 62.300 -0.510 0.000 1.008 34 V CB 1.917 33.471 31.823 -0.449 0.000 1.064 34 V HN 0.469 nan 8.190 nan 0.000 0.434 35 R N 2.048 122.308 120.500 -0.399 0.000 2.604 35 R HA 0.677 5.009 4.340 -0.014 0.000 0.270 35 R C -2.604 173.397 176.300 -0.498 0.000 1.052 35 R CA -0.551 55.297 56.100 -0.420 0.000 0.902 35 R CB 2.374 32.488 30.300 -0.309 0.000 1.233 35 R HN 0.943 nan 8.270 nan 0.000 0.455 36 F N 3.584 123.150 119.950 -0.640 0.000 2.493 36 F HA 0.451 4.973 4.527 -0.009 0.000 0.329 36 F C -1.324 174.317 175.800 -0.265 0.000 1.126 36 F CA -0.613 57.095 58.000 -0.487 0.000 0.937 36 F CB 1.751 40.452 39.000 -0.499 0.000 1.146 36 F HN 0.444 nan 8.300 nan 0.000 0.442 37 D N 3.339 123.220 120.400 -0.864 0.000 2.505 37 D HA 0.138 4.770 4.640 -0.014 0.000 0.250 37 D C 0.556 176.399 176.300 -0.761 0.000 1.164 37 D CA -0.032 53.610 54.000 -0.597 0.000 0.870 37 D CB 2.018 42.599 40.800 -0.365 0.000 1.160 37 D HN 0.591 nan 8.370 nan 0.000 0.549 38 S N 2.484 117.878 115.700 -0.510 0.000 2.507 38 S HA -0.154 4.307 4.470 -0.014 0.000 0.235 38 S C 0.830 175.335 174.600 -0.158 0.000 0.988 38 S CA 0.243 58.284 58.200 -0.265 0.000 0.944 38 S CB -0.012 63.267 63.200 0.132 0.000 0.762 38 S HN 0.363 nan 8.310 nan 0.000 0.526 39 D N 2.144 122.446 120.400 -0.163 0.000 2.671 39 D HA 0.600 5.232 4.640 -0.014 0.000 0.228 39 D C -0.161 176.069 176.300 -0.118 0.000 1.102 39 D CA 0.306 54.241 54.000 -0.107 0.000 1.044 39 D CB -0.319 40.426 40.800 -0.092 0.000 1.113 39 D HN 0.570 nan 8.370 nan 0.000 0.480 40 A N 1.364 124.118 122.820 -0.110 0.000 2.610 40 A HA 0.439 4.751 4.320 -0.014 0.000 0.291 40 A C 0.816 178.365 177.584 -0.060 0.000 1.086 40 A CA -0.692 51.288 52.037 -0.095 0.000 0.677 40 A CB 0.835 19.755 19.000 -0.132 0.000 1.278 40 A HN 0.152 nan 8.150 nan 0.000 0.414 41 E N 0.741 120.913 120.200 -0.046 0.000 2.058 41 E HA -0.122 4.220 4.350 -0.014 0.000 0.194 41 E C 0.577 177.168 176.600 -0.015 0.000 0.997 41 E CA 2.145 58.530 56.400 -0.026 0.000 0.801 41 E CB -0.077 29.608 29.700 -0.025 0.000 0.746 41 E HN 0.505 nan 8.360 nan 0.000 0.450 42 N N 0.762 119.450 118.700 -0.020 0.000 2.750 42 N HA 0.200 4.932 4.740 -0.014 0.000 0.253 42 N C -2.774 172.734 175.510 -0.004 0.000 1.408 42 N CA -2.168 50.884 53.050 0.003 0.000 0.780 42 N CB 0.765 39.255 38.487 0.006 0.000 1.191 42 N HN -0.086 nan 8.380 nan 0.000 0.511 43 P HA 0.120 nan 4.420 nan 0.000 0.265 43 P C -0.714 176.646 177.300 0.101 0.000 1.193 43 P CA 0.143 63.186 63.100 -0.095 0.000 0.765 43 P CB 0.783 32.349 31.700 -0.223 0.000 0.823 44 R N 2.001 122.531 120.500 0.049 0.000 2.698 44 R HA 0.315 4.647 4.340 -0.014 0.000 0.275 44 R C -0.623 175.852 176.300 0.292 0.000 1.001 44 R CA -1.009 55.231 56.100 0.234 0.000 0.896 44 R CB 1.009 31.367 30.300 0.098 0.000 1.218 44 R HN 0.448 nan 8.270 nan 0.000 0.462 45 Y N 1.525 122.029 120.300 0.339 0.000 2.497 45 Y HA 0.046 4.589 4.550 -0.011 0.000 0.334 45 Y C 0.493 176.462 175.900 0.115 0.000 1.199 45 Y CA 1.186 59.481 58.100 0.324 0.000 1.425 45 Y CB 0.762 39.424 38.460 0.336 0.000 1.291 45 Y HN 0.381 nan 8.280 nan 0.000 0.562 46 E N 5.458 125.658 120.200 0.000 0.000 2.393 46 E HA 0.370 4.712 4.350 -0.014 0.000 0.273 46 E C -2.827 173.617 176.600 -0.260 0.000 0.918 46 E CA -2.535 53.675 56.400 -0.317 0.000 0.773 46 E CB 1.917 31.444 29.700 -0.288 0.000 1.275 46 E HN 0.305 nan 8.360 nan 0.000 0.451 47 P HA 0.201 nan 4.420 nan 0.000 0.279 47 P C -0.124 177.047 177.300 -0.215 0.000 1.239 47 P CA -0.434 62.560 63.100 -0.176 0.000 0.789 47 P CB 0.732 32.315 31.700 -0.195 0.000 0.933 48 R N 1.165 121.533 120.500 -0.221 0.000 2.509 48 R HA 0.489 4.821 4.340 -0.014 0.000 0.297 48 R C -0.118 176.068 176.300 -0.191 0.000 0.951 48 R CA -0.141 55.836 56.100 -0.205 0.000 1.103 48 R CB 0.518 30.685 30.300 -0.221 0.000 1.283 48 R HN 0.456 nan 8.270 nan 0.000 0.534 49 A N 0.858 123.507 122.820 -0.284 0.000 2.381 49 A HA 0.451 4.763 4.320 -0.014 0.000 0.299 49 A C 0.738 178.090 177.584 -0.386 0.000 1.049 49 A CA -0.633 51.185 52.037 -0.365 0.000 0.715 49 A CB 1.887 20.477 19.000 -0.682 0.000 1.222 49 A HN 0.005 nan 8.150 nan 0.000 0.428 50 R N 2.264 122.673 120.500 -0.153 0.000 2.154 50 R HA -0.165 4.167 4.340 -0.014 0.000 0.248 50 R C 1.578 177.899 176.300 0.035 0.000 1.155 50 R CA 2.974 59.051 56.100 -0.039 0.000 0.979 50 R CB -0.322 30.002 30.300 0.041 0.000 0.869 50 R HN 0.942 nan 8.270 nan 0.000 0.452 51 W N -1.721 119.633 121.300 0.090 0.000 2.699 51 W HA -0.012 4.641 4.660 -0.012 0.000 0.249 51 W C 0.730 177.340 176.519 0.151 0.000 1.280 51 W CA -0.007 57.399 57.345 0.101 0.000 1.345 51 W CB -0.562 28.946 29.460 0.080 0.000 1.128 51 W HN 0.039 nan 8.180 nan 0.000 0.642 52 M N 1.467 120.955 119.600 -0.187 0.000 2.506 52 M HA -0.012 4.460 4.480 -0.014 0.000 0.260 52 M C 1.596 178.063 176.300 0.280 0.000 1.104 52 M CA 0.865 56.163 55.300 -0.003 0.000 1.112 52 M CB -0.804 31.718 32.600 -0.130 0.000 1.401 52 M HN 0.120 nan 8.290 nan 0.000 0.473 53 E N -0.003 120.313 120.200 0.192 0.000 2.401 53 E HA -0.209 4.133 4.350 -0.014 0.000 0.199 53 E C 1.697 178.453 176.600 0.260 0.000 1.023 53 E CA 0.659 57.191 56.400 0.221 0.000 0.859 53 E CB -0.081 29.674 29.700 0.091 0.000 0.780 53 E HN 0.628 nan 8.360 nan 0.000 0.523 54 Q N 0.647 120.591 119.800 0.240 0.000 2.119 54 Q HA -0.078 4.254 4.340 -0.014 0.000 0.201 54 Q C 0.397 176.510 176.000 0.188 0.000 0.972 54 Q CA 0.564 56.486 55.803 0.198 0.000 0.847 54 Q CB 0.130 28.983 28.738 0.192 0.000 0.903 54 Q HN 0.173 nan 8.270 nan 0.000 0.433 55 E N 1.089 121.397 120.200 0.179 0.000 2.452 55 E HA 0.038 4.380 4.350 -0.014 0.000 0.261 55 E C 0.160 176.889 176.600 0.215 0.000 0.987 55 E CA 0.323 56.739 56.400 0.027 0.000 0.926 55 E CB 0.425 29.847 29.700 -0.463 0.000 0.934 55 E HN 0.230 nan 8.360 nan 0.000 0.452 56 G N 3.396 112.290 108.800 0.156 0.000 2.599 56 G HA2 0.137 4.089 3.960 -0.014 0.000 0.264 56 G HA3 0.137 4.089 3.960 -0.014 0.000 0.264 56 G C -1.260 173.828 174.900 0.313 0.000 1.200 56 G CA -0.909 44.325 45.100 0.223 0.000 0.896 56 G HN 0.320 nan 8.290 nan 0.000 0.536 57 P HA -0.155 nan 4.420 nan 0.000 0.217 57 P C 1.093 178.540 177.300 0.245 0.000 1.148 57 P CA 1.376 64.668 63.100 0.319 0.000 0.828 57 P CB 0.282 32.103 31.700 0.203 0.000 0.783 58 E N -1.330 118.975 120.200 0.175 0.000 2.150 58 E HA -0.196 4.146 4.350 -0.014 0.000 0.193 58 E C 2.176 178.833 176.600 0.095 0.000 0.985 58 E CA 0.746 57.219 56.400 0.123 0.000 0.814 58 E CB -0.605 29.160 29.700 0.107 0.000 0.752 58 E HN 0.305 nan 8.360 nan 0.000 0.466 59 Y N 0.291 120.562 120.300 -0.048 0.000 2.114 59 Y HA -0.255 4.287 4.550 -0.014 0.000 0.284 59 Y C 1.704 177.435 175.900 -0.283 0.000 1.143 59 Y CA 1.722 59.697 58.100 -0.208 0.000 1.135 59 Y CB -0.564 37.669 38.460 -0.378 0.000 0.980 59 Y HN 0.033 nan 8.280 nan 0.000 0.499 60 W N 0.573 121.913 121.300 0.068 0.000 2.342 60 W HA -0.159 4.494 4.660 -0.012 0.000 0.297 60 W C 2.453 178.916 176.519 -0.094 0.000 1.213 60 W CA 1.249 58.573 57.345 -0.035 0.000 1.251 60 W CB -0.393 29.137 29.460 0.117 0.000 1.136 60 W HN 0.163 nan 8.180 nan 0.000 0.526 61 E N 0.984 121.267 120.200 0.137 0.000 2.047 61 E HA -0.199 4.142 4.350 -0.014 0.000 0.191 61 E C 2.491 179.062 176.600 -0.049 0.000 0.987 61 E CA 2.583 59.023 56.400 0.067 0.000 0.799 61 E CB -0.434 29.310 29.700 0.073 0.000 0.752 61 E HN 0.127 nan 8.360 nan 0.000 0.449 62 R N 1.190 121.612 120.500 -0.130 0.000 2.081 62 R HA -0.057 4.274 4.340 -0.014 0.000 0.235 62 R C 2.147 178.249 176.300 -0.330 0.000 1.131 62 R CA 1.720 57.705 56.100 -0.192 0.000 0.960 62 R CB -1.338 nan 30.300 nan 0.000 0.856 62 R HN 0.217 nan 8.270 nan 0.000 0.436 63 E N 0.249 120.126 120.200 -0.538 0.000 2.106 63 E HA -0.091 4.251 4.350 -0.014 0.000 0.192 63 E C 2.137 178.441 176.600 -0.493 0.000 0.984 63 E CA 1.865 57.781 56.400 -0.807 0.000 0.806 63 E CB -0.571 28.322 29.700 -1.345 0.000 0.750 63 E HN 0.598 nan 8.360 nan 0.000 0.458 64 T N 1.278 115.742 114.554 -0.151 0.000 2.708 64 T HA -0.180 4.161 4.350 -0.014 0.000 0.266 64 T C 1.944 176.596 174.700 -0.080 0.000 1.037 64 T CA 1.622 63.754 62.100 0.055 0.000 1.146 64 T CB -0.144 68.832 68.868 0.180 0.000 0.865 64 T HN 0.051 nan 8.240 nan 0.000 0.435 65 Q N 1.282 121.027 119.800 -0.092 0.000 2.084 65 Q HA -0.040 4.292 4.340 -0.014 0.000 0.202 65 Q C 2.151 178.060 176.000 -0.152 0.000 0.978 65 Q CA 1.665 57.413 55.803 -0.092 0.000 0.844 65 Q CB -0.189 28.508 28.738 -0.068 0.000 0.898 65 Q HN 0.481 nan 8.270 nan 0.000 0.426 66 K N -0.902 119.375 120.400 -0.206 0.000 2.097 66 K HA -0.097 4.215 4.320 -0.014 0.000 0.206 66 K C 1.850 178.301 176.600 -0.248 0.000 1.049 66 K CA 1.188 57.345 56.287 -0.217 0.000 0.933 66 K CB -0.286 32.056 32.500 -0.263 0.000 0.717 66 K HN 0.241 nan 8.250 nan 0.000 0.442 67 A N 1.515 124.127 122.820 -0.346 0.000 1.902 67 A HA -0.162 4.150 4.320 -0.014 0.000 0.217 67 A C 1.859 179.096 177.584 -0.579 0.000 1.181 67 A CA 1.637 53.368 52.037 -0.509 0.000 0.623 67 A CB -0.356 18.060 19.000 -0.974 0.000 0.818 67 A HN 0.309 nan 8.150 nan 0.000 0.443 68 K N -0.751 119.380 120.400 -0.447 0.000 2.148 68 K HA -0.076 4.236 4.320 -0.014 0.000 0.204 68 K C 2.084 178.577 176.600 -0.178 0.000 1.050 68 K CA 0.952 57.120 56.287 -0.198 0.000 0.942 68 K CB -0.342 32.138 32.500 -0.033 0.000 0.724 68 K HN 0.475 nan 8.250 nan 0.000 0.446 69 G N 1.702 110.400 108.800 -0.169 0.000 2.404 69 G HA2 -0.238 3.713 3.960 -0.014 0.000 0.215 69 G HA3 -0.238 3.713 3.960 -0.014 0.000 0.215 69 G C 1.373 176.196 174.900 -0.129 0.000 1.174 69 G CA 0.502 45.530 45.100 -0.121 0.000 0.780 69 G HN 0.181 nan 8.290 nan 0.000 0.537 70 N N 0.567 119.171 118.700 -0.159 0.000 2.084 70 N HA -0.103 4.629 4.740 -0.014 0.000 0.190 70 N C 2.049 177.384 175.510 -0.290 0.000 1.030 70 N CA 1.278 54.286 53.050 -0.071 0.000 0.849 70 N CB -0.402 38.099 38.487 0.023 0.000 1.012 70 N HN 0.602 nan 8.380 nan 0.000 0.423 71 E N 0.601 120.296 120.200 -0.842 0.000 2.049 71 E HA -0.225 4.117 4.350 -0.014 0.000 0.198 71 E C 1.463 177.881 176.600 -0.304 0.000 1.007 71 E CA 1.150 56.909 56.400 -1.069 0.000 0.809 71 E CB 0.122 29.463 29.700 -0.599 0.000 0.749 71 E HN 0.262 nan 8.360 nan 0.000 0.450 72 Q N 0.110 119.811 119.800 -0.166 0.000 2.167 72 Q HA -0.092 4.240 4.340 -0.014 0.000 0.202 72 Q C 2.238 178.225 176.000 -0.021 0.000 0.970 72 Q CA 1.129 56.897 55.803 -0.059 0.000 0.855 72 Q CB -0.337 28.372 28.738 -0.047 0.000 0.911 72 Q HN 0.179 nan 8.270 nan 0.000 0.438 73 S N -0.326 115.366 115.700 -0.013 0.000 2.368 73 S HA -0.048 4.414 4.470 -0.014 0.000 0.224 73 S C 1.686 176.281 174.600 -0.008 0.000 1.029 73 S CA 0.593 58.783 58.200 -0.016 0.000 0.988 73 S CB -0.155 63.032 63.200 -0.021 0.000 0.838 73 S HN 0.311 nan 8.310 nan 0.000 0.462 74 F N 1.782 121.696 119.950 -0.059 0.000 2.234 74 F HA 0.079 4.599 4.527 -0.013 0.000 0.299 74 F C 2.518 178.329 175.800 0.018 0.000 1.087 74 F CA 1.143 59.160 58.000 0.028 0.000 1.340 74 F CB -0.208 38.862 39.000 0.117 0.000 1.031 74 F HN 0.151 nan 8.300 nan 0.000 0.500 75 R N 0.411 121.006 120.500 0.158 0.000 2.091 75 R HA -0.155 4.177 4.340 -0.014 0.000 0.238 75 R C 1.984 178.308 176.300 0.039 0.000 1.136 75 R CA 1.788 57.944 56.100 0.095 0.000 0.959 75 R CB -0.516 29.815 30.300 0.052 0.000 0.856 75 R HN 0.182 nan 8.270 nan 0.000 0.437 76 V N 1.570 121.484 119.914 -0.000 0.000 2.358 76 V HA -0.204 3.908 4.120 -0.014 0.000 0.246 76 V C 1.738 177.777 176.094 -0.093 0.000 1.047 76 V CA 1.973 64.245 62.300 -0.047 0.000 1.035 76 V CB -0.488 31.299 31.823 -0.059 0.000 0.658 76 V HN 0.356 nan 8.190 nan 0.000 0.452 77 D N 0.283 120.616 120.400 -0.112 0.000 2.149 77 D HA -0.155 4.477 4.640 -0.014 0.000 0.198 77 D C 2.153 178.349 176.300 -0.174 0.000 0.990 77 D CA 1.203 55.088 54.000 -0.192 0.000 0.839 77 D CB -0.224 40.427 40.800 -0.248 0.000 0.948 77 D HN 0.344 nan 8.370 nan 0.000 0.460 78 L N 0.434 121.633 121.223 -0.040 0.000 2.042 78 L HA -0.164 4.168 4.340 -0.014 0.000 0.210 78 L C 2.695 179.527 176.870 -0.063 0.000 1.076 78 L CA 1.170 56.015 54.840 0.008 0.000 0.749 78 L CB -0.203 41.925 42.059 0.115 0.000 0.893 78 L HN -0.039 nan 8.230 nan 0.000 0.432 79 R N -0.816 119.641 120.500 -0.072 0.000 2.075 79 R HA -0.114 4.218 4.340 -0.014 0.000 0.232 79 R C 2.272 178.461 176.300 -0.184 0.000 1.126 79 R CA 1.836 57.883 56.100 -0.089 0.000 0.963 79 R CB -0.658 29.604 30.300 -0.064 0.000 0.858 79 R HN 0.352 nan 8.270 nan 0.000 0.435 80 T N 1.992 116.380 114.554 -0.276 0.000 2.720 80 T HA -0.127 4.214 4.350 -0.014 0.000 0.268 80 T C 1.896 176.168 174.700 -0.713 0.000 1.037 80 T CA 1.148 62.953 62.100 -0.492 0.000 1.144 80 T CB -0.164 68.366 68.868 -0.564 0.000 0.864 80 T HN 0.158 nan 8.240 nan 0.000 0.444 81 L N 0.286 121.162 121.223 -0.578 0.000 2.141 81 L HA 0.012 4.344 4.340 -0.014 0.000 0.209 81 L C 2.468 179.246 176.870 -0.154 0.000 1.094 81 L CA 0.848 55.399 54.840 -0.482 0.000 0.763 81 L CB -0.608 41.017 42.059 -0.723 0.000 0.908 81 L HN 0.272 nan 8.230 nan 0.000 0.437 82 L N -0.329 120.806 121.223 -0.146 0.000 2.079 82 L HA -0.161 4.171 4.340 -0.014 0.000 0.210 82 L C 2.618 179.486 176.870 -0.004 0.000 1.081 82 L CA 1.389 56.198 54.840 -0.051 0.000 0.752 82 L CB -0.994 41.038 42.059 -0.044 0.000 0.896 82 L HN 0.323 nan 8.230 nan 0.000 0.433 83 G N -1.158 107.596 108.800 -0.077 0.000 2.404 83 G HA2 -0.261 3.690 3.960 -0.014 0.000 0.215 83 G HA3 -0.261 3.690 3.960 -0.014 0.000 0.215 83 G C 1.305 176.248 174.900 0.073 0.000 1.174 83 G CA 0.283 45.367 45.100 -0.027 0.000 0.780 83 G HN 0.184 nan 8.290 nan 0.000 0.537 84 Y N -0.025 120.204 120.300 -0.118 0.000 2.207 84 Y HA -0.050 4.492 4.550 -0.012 0.000 0.287 84 Y C 2.186 177.912 175.900 -0.290 0.000 1.156 84 Y CA 0.172 58.125 58.100 -0.245 0.000 1.182 84 Y CB -0.832 37.395 38.460 -0.388 0.000 0.979 84 Y HN 0.324 nan 8.280 nan 0.000 0.521 85 Y N -0.367 120.000 120.300 0.112 0.000 2.457 85 Y HA 0.128 4.670 4.550 -0.012 0.000 0.263 85 Y C 0.959 176.894 175.900 0.058 0.000 1.164 85 Y CA -0.058 58.094 58.100 0.087 0.000 1.274 85 Y CB -0.459 38.068 38.460 0.111 0.000 1.097 85 Y HN 0.171 nan 8.280 nan 0.000 0.523 86 N N 1.747 120.540 118.700 0.155 0.000 2.714 86 N HA -0.231 4.501 4.740 -0.014 0.000 0.253 86 N C -0.872 174.704 175.510 0.110 0.000 1.024 86 N CA -0.037 53.075 53.050 0.103 0.000 0.726 86 N CB -0.534 38.002 38.487 0.083 0.000 0.908 86 N HN 0.515 nan 8.380 nan 0.000 0.542 87 Q N 0.124 119.986 119.800 0.104 0.000 2.248 87 Q HA 0.422 4.754 4.340 -0.014 0.000 0.263 87 Q C -0.058 175.991 176.000 0.081 0.000 1.007 87 Q CA -0.697 55.162 55.803 0.093 0.000 0.877 87 Q CB 1.762 30.528 28.738 0.046 0.000 1.315 87 Q HN 0.287 nan 8.270 nan 0.000 0.454 88 S N 0.056 115.819 115.700 0.105 0.000 2.593 88 S HA 0.067 4.529 4.470 -0.014 0.000 0.269 88 S C 0.496 175.160 174.600 0.107 0.000 1.334 88 S CA -0.175 58.080 58.200 0.092 0.000 1.015 88 S CB 0.533 63.783 63.200 0.084 0.000 0.912 88 S HN 0.550 nan 8.310 nan 0.000 0.541 89 K N 2.276 122.722 120.400 0.076 0.000 2.487 89 K HA 0.105 4.417 4.320 -0.014 0.000 0.192 89 K C 1.560 178.207 176.600 0.077 0.000 1.027 89 K CA 0.537 56.869 56.287 0.075 0.000 1.054 89 K CB -0.085 32.444 32.500 0.047 0.000 0.824 89 K HN 0.738 nan 8.250 nan 0.000 0.510 90 G N 0.584 109.428 108.800 0.073 0.000 2.887 90 G HA2 0.049 4.001 3.960 -0.014 0.000 0.211 90 G HA3 0.049 4.001 3.960 -0.014 0.000 0.211 90 G C 0.524 175.444 174.900 0.034 0.000 1.152 90 G CA -0.140 44.989 45.100 0.048 0.000 0.769 90 G HN 0.255 nan 8.290 nan 0.000 0.541 91 G N -0.008 108.825 108.800 0.055 0.000 2.425 91 G HA2 0.415 4.367 3.960 -0.014 0.000 0.302 91 G HA3 0.415 4.367 3.960 -0.014 0.000 0.302 91 G C -0.288 174.518 174.900 -0.155 0.000 1.159 91 G CA -0.078 44.986 45.100 -0.060 0.000 0.865 91 G HN 0.175 nan 8.290 nan 0.000 0.515 92 S N 0.131 115.668 115.700 -0.271 0.000 2.537 92 S HA 0.474 4.936 4.470 -0.014 0.000 0.275 92 S C -0.426 173.854 174.600 -0.533 0.000 1.272 92 S CA -0.637 57.421 58.200 -0.236 0.000 1.050 92 S CB 0.180 63.294 63.200 -0.142 0.000 0.961 92 S HN 0.570 nan 8.310 nan 0.000 0.496 93 H N 1.771 120.830 119.070 -0.019 0.000 2.895 93 H HA 0.460 5.009 4.556 -0.012 0.000 0.373 93 H C -0.770 174.546 175.328 -0.020 0.000 1.174 93 H CA -0.569 55.431 56.048 -0.080 0.000 1.144 93 H CB 1.982 31.738 29.762 -0.009 0.000 1.793 93 H HN 0.540 nan 8.280 nan 0.000 0.551 94 T N 2.582 117.152 114.554 0.027 0.000 2.861 94 T HA 0.505 4.847 4.350 -0.014 0.000 0.287 94 T C 0.269 175.082 174.700 0.189 0.000 1.003 94 T CA -0.578 61.574 62.100 0.087 0.000 0.977 94 T CB 1.238 70.117 68.868 0.019 0.000 0.996 94 T HN 0.295 nan 8.240 nan 0.000 0.448 95 I N 2.768 123.501 120.570 0.271 0.000 2.433 95 I HA 0.421 4.583 4.170 -0.014 0.000 0.292 95 I C -0.223 176.052 176.117 0.264 0.000 1.001 95 I CA -0.713 60.799 61.300 0.353 0.000 1.119 95 I CB 1.948 40.225 38.000 0.462 0.000 1.289 95 I HN 0.436 nan 8.210 nan 0.000 0.438 96 Q N 4.703 124.642 119.800 0.231 0.000 2.394 96 Q HA 0.771 5.103 4.340 -0.014 0.000 0.273 96 Q C -1.524 174.509 176.000 0.055 0.000 1.089 96 Q CA -0.835 55.040 55.803 0.120 0.000 0.812 96 Q CB 3.617 32.409 28.738 0.092 0.000 1.353 96 Q HN 0.381 nan 8.270 nan 0.000 0.438 97 V N 2.142 122.018 119.914 -0.064 0.000 2.888 97 V HA 0.556 4.668 4.120 -0.014 0.000 0.309 97 V C -0.894 175.065 176.094 -0.224 0.000 1.114 97 V CA -0.674 61.492 62.300 -0.222 0.000 0.940 97 V CB 2.143 33.763 31.823 -0.337 0.000 1.021 97 V HN 0.670 nan 8.190 nan 0.000 0.426 98 I N 2.802 123.225 120.570 -0.244 0.000 2.410 98 I HA 0.562 4.724 4.170 -0.014 0.000 0.286 98 I C -0.377 175.703 176.117 -0.062 0.000 1.009 98 I CA -0.113 60.958 61.300 -0.383 0.000 1.111 98 I CB 1.890 39.559 38.000 -0.551 0.000 1.262 98 I HN 0.641 nan 8.210 nan 0.000 0.443 99 S N 4.397 120.137 115.700 0.067 0.000 2.647 99 S HA 0.930 5.392 4.470 -0.014 0.000 0.300 99 S C -0.467 174.369 174.600 0.394 0.000 1.129 99 S CA -0.270 58.079 58.200 0.248 0.000 1.029 99 S CB 1.505 64.833 63.200 0.213 0.000 1.007 99 S HN 0.961 nan 8.310 nan 0.000 0.484 100 G N 1.637 110.709 108.800 0.453 0.000 2.321 100 G HA2 0.481 4.432 3.960 -0.014 0.000 0.296 100 G HA3 0.481 4.432 3.960 -0.014 0.000 0.296 100 G C -1.096 174.083 174.900 0.466 0.000 1.287 100 G CA 0.056 45.443 45.100 0.478 0.000 0.846 100 G HN 1.590 nan 8.290 nan 0.000 0.508 101 c N -0.685 118.140 118.600 0.375 0.000 2.698 101 c HA 0.919 5.481 4.570 -0.014 0.000 0.309 101 c C -0.567 173.691 174.090 0.280 0.000 1.186 101 c CA -0.996 55.518 56.329 0.308 0.000 1.474 101 c CB 0.872 43.494 42.510 0.187 0.000 2.020 101 c HN 1.116 nan 8.230 nan 0.000 0.474 102 E N 1.735 122.100 120.200 0.276 0.000 2.185 102 E HA 0.629 4.971 4.350 -0.014 0.000 0.261 102 E C -0.503 176.182 176.600 0.142 0.000 0.879 102 E CA -0.649 55.883 56.400 0.219 0.000 0.756 102 E CB 1.724 31.584 29.700 0.268 0.000 1.152 102 E HN 1.081 nan 8.360 nan 0.000 0.416 103 V N 0.824 120.810 119.914 0.119 0.000 2.732 103 V HA 0.867 4.979 4.120 -0.014 0.000 0.310 103 V C 0.558 176.682 176.094 0.049 0.000 1.053 103 V CA -0.144 62.203 62.300 0.079 0.000 0.957 103 V CB 1.394 33.265 31.823 0.081 0.000 1.018 103 V HN 0.744 nan 8.190 nan 0.000 0.452 104 G N 1.685 110.500 108.800 0.025 0.000 2.557 104 G HA2 0.401 4.353 3.960 -0.014 0.000 0.292 104 G HA3 0.401 4.353 3.960 -0.014 0.000 0.292 104 G C 0.778 175.674 174.900 -0.007 0.000 1.237 104 G CA 0.068 45.166 45.100 -0.002 0.000 0.978 104 G HN 1.030 nan 8.290 nan 0.000 0.498 105 S N 0.302 115.985 115.700 -0.028 0.000 2.400 105 S HA -0.151 4.311 4.470 -0.014 0.000 0.232 105 S C 1.768 176.368 174.600 0.000 0.000 1.025 105 S CA 1.644 59.831 58.200 -0.022 0.000 0.993 105 S CB -0.199 62.982 63.200 -0.032 0.000 0.808 105 S HN 0.804 nan 8.310 nan 0.000 0.478 106 D N 0.537 120.935 120.400 -0.002 0.000 2.349 106 D HA 0.183 4.815 4.640 -0.014 0.000 0.224 106 D C 1.251 177.554 176.300 0.004 0.000 1.029 106 D CA 0.691 54.691 54.000 -0.000 0.000 0.879 106 D CB -0.802 39.995 40.800 -0.004 0.000 0.906 106 D HN 0.407 nan 8.370 nan 0.000 0.528 107 G N 0.169 108.978 108.800 0.014 0.000 2.159 107 G HA2 -0.311 3.640 3.960 -0.014 0.000 0.256 107 G HA3 -0.311 3.640 3.960 -0.014 0.000 0.256 107 G C 0.216 175.123 174.900 0.012 0.000 0.977 107 G CA -0.052 45.058 45.100 0.016 0.000 0.652 107 G HN 0.454 nan 8.290 nan 0.000 0.531 108 R N -0.599 119.907 120.500 0.010 0.000 2.486 108 R HA 0.571 4.903 4.340 -0.014 0.000 0.286 108 R C 0.160 176.469 176.300 0.016 0.000 0.999 108 R CA -1.009 55.096 56.100 0.007 0.000 0.993 108 R CB 1.436 31.736 30.300 0.000 0.000 1.084 108 R HN 0.204 nan 8.270 nan 0.000 0.487 109 L N 2.986 124.218 121.223 0.015 0.000 2.513 109 L HA -0.013 4.319 4.340 -0.014 0.000 0.272 109 L C 0.636 177.515 176.870 0.015 0.000 1.187 109 L CA 0.771 55.626 54.840 0.024 0.000 0.895 109 L CB 0.335 42.405 42.059 0.017 0.000 1.147 109 L HN 0.673 nan 8.230 nan 0.000 0.483 110 L N 4.184 125.424 121.223 0.027 0.000 2.357 110 L HA 0.292 4.624 4.340 -0.014 0.000 0.211 110 L C 0.808 177.674 176.870 -0.008 0.000 1.075 110 L CA 0.109 54.957 54.840 0.014 0.000 0.830 110 L CB 0.038 42.116 42.059 0.030 0.000 0.996 110 L HN 0.674 nan 8.230 nan 0.000 0.467 111 R N -0.739 119.757 120.500 -0.006 0.000 2.579 111 R HA 0.445 4.777 4.340 -0.014 0.000 0.260 111 R C -1.182 175.036 176.300 -0.137 0.000 1.103 111 R CA -0.372 55.655 56.100 -0.122 0.000 0.942 111 R CB 1.604 31.789 30.300 -0.191 0.000 1.251 111 R HN -0.013 nan 8.270 nan 0.000 0.450 112 G N 2.149 110.815 108.800 -0.224 0.000 2.417 112 G HA2 0.591 4.543 3.960 -0.014 0.000 0.334 112 G HA3 0.591 4.543 3.960 -0.014 0.000 0.334 112 G C -1.709 173.040 174.900 -0.253 0.000 1.150 112 G CA -0.294 44.756 45.100 -0.083 0.000 0.923 112 G HN 0.380 nan 8.290 nan 0.000 0.485 113 Y N -0.403 119.979 120.300 0.136 0.000 2.406 113 Y HA 0.560 5.102 4.550 -0.013 0.000 0.340 113 Y C 0.076 176.081 175.900 0.174 0.000 0.975 113 Y CA -0.852 57.328 58.100 0.133 0.000 1.056 113 Y CB 3.020 41.543 38.460 0.106 0.000 1.210 113 Y HN 0.475 nan 8.280 nan 0.000 0.448 114 Q N 3.429 123.430 119.800 0.336 0.000 3.660 114 Q HA 0.261 4.593 4.340 -0.014 0.000 0.194 114 Q C -1.829 174.455 176.000 0.474 0.000 0.872 114 Q CA -0.516 55.513 55.803 0.378 0.000 0.756 114 Q CB 0.776 29.763 28.738 0.416 0.000 1.443 114 Q HN 0.723 nan 8.270 nan 0.000 0.460 115 Q N 1.116 121.130 119.800 0.357 0.000 2.353 115 Q HA 0.615 4.947 4.340 -0.014 0.000 0.268 115 Q C -1.076 175.120 176.000 0.327 0.000 1.045 115 Q CA -0.944 55.097 55.803 0.397 0.000 0.811 115 Q CB 1.928 30.834 28.738 0.280 0.000 1.305 115 Q HN 0.306 nan 8.270 nan 0.000 0.447 116 Y N 0.233 120.726 120.300 0.322 0.000 2.509 116 Y HA 0.795 5.337 4.550 -0.014 0.000 0.341 116 Y C -0.362 175.725 175.900 0.312 0.000 1.038 116 Y CA -0.722 57.570 58.100 0.321 0.000 1.089 116 Y CB 2.623 41.315 38.460 0.388 0.000 1.241 116 Y HN 0.894 nan 8.280 nan 0.000 0.468 117 A N 1.537 124.614 122.820 0.430 0.000 2.475 117 A HA 0.695 5.007 4.320 -0.014 0.000 0.301 117 A C -2.499 175.303 177.584 0.364 0.000 1.059 117 A CA -0.664 51.587 52.037 0.356 0.000 0.710 117 A CB 1.300 20.435 19.000 0.225 0.000 1.288 117 A HN 0.610 nan 8.150 nan 0.000 0.408 118 Y N 1.256 121.657 120.300 0.168 0.000 2.338 118 Y HA 0.445 4.987 4.550 -0.013 0.000 0.333 118 Y C -0.269 175.658 175.900 0.046 0.000 0.968 118 Y CA -1.013 57.124 58.100 0.061 0.000 1.123 118 Y CB 1.207 39.658 38.460 -0.013 0.000 1.165 118 Y HN 0.884 nan 8.280 nan 0.000 0.452 119 D N 4.498 124.678 120.400 -0.366 0.000 2.751 119 D HA -0.187 4.445 4.640 -0.014 0.000 0.233 119 D C 1.177 177.411 176.300 -0.109 0.000 1.149 119 D CA 2.000 55.810 54.000 -0.315 0.000 0.682 119 D CB -1.149 39.357 40.800 -0.491 0.000 1.068 119 D HN 1.284 nan 8.370 nan 0.000 0.429 120 G N -1.996 106.794 108.800 -0.016 0.000 2.179 120 G HA2 -0.339 3.612 3.960 -0.014 0.000 0.260 120 G HA3 -0.339 3.612 3.960 -0.014 0.000 0.260 120 G C 0.444 175.382 174.900 0.064 0.000 0.977 120 G CA 0.383 45.499 45.100 0.027 0.000 0.641 120 G HN 0.618 nan 8.290 nan 0.000 0.533 121 C N 1.023 120.381 119.300 0.096 0.000 2.507 121 C HA 0.609 5.061 4.460 -0.014 0.000 0.319 121 C C 0.163 175.279 174.990 0.210 0.000 1.208 121 C CA -1.311 57.787 59.018 0.134 0.000 1.619 121 C CB 1.452 29.266 27.740 0.124 0.000 2.230 121 C HN 0.454 nan 8.230 nan 0.000 0.492 122 D N 0.668 121.184 120.400 0.193 0.000 2.571 122 D HA -0.013 4.619 4.640 -0.014 0.000 0.231 122 D C -0.003 176.481 176.300 0.306 0.000 1.133 122 D CA 0.666 54.805 54.000 0.233 0.000 0.862 122 D CB 0.495 41.399 40.800 0.174 0.000 1.179 122 D HN 0.721 nan 8.370 nan 0.000 0.474 123 Y N 2.560 122.990 120.300 0.217 0.000 2.583 123 Y HA 0.393 4.936 4.550 -0.012 0.000 0.270 123 Y C 0.257 176.232 175.900 0.124 0.000 1.113 123 Y CA 0.138 58.354 58.100 0.193 0.000 1.307 123 Y CB 0.690 39.287 38.460 0.228 0.000 1.369 123 Y HN 0.438 nan 8.280 nan 0.000 0.506 124 I N 0.298 121.002 120.570 0.224 0.000 2.908 124 I HA 0.629 4.790 4.170 -0.014 0.000 0.300 124 I C -1.966 174.393 176.117 0.403 0.000 1.385 124 I CA -0.968 60.407 61.300 0.126 0.000 1.004 124 I CB 2.096 40.002 38.000 -0.156 0.000 1.309 124 I HN 0.160 nan 8.210 nan 0.000 0.449 125 A N 5.174 128.265 122.820 0.452 0.000 2.594 125 A HA 0.663 4.975 4.320 -0.014 0.000 0.295 125 A C -2.013 175.897 177.584 0.543 0.000 1.071 125 A CA -0.512 51.834 52.037 0.514 0.000 0.685 125 A CB 1.713 20.908 19.000 0.325 0.000 1.285 125 A HN 0.623 nan 8.150 nan 0.000 0.405 126 L N 1.592 123.054 121.223 0.398 0.000 2.331 126 L HA 0.345 4.676 4.340 -0.014 0.000 0.278 126 L C 0.247 177.071 176.870 -0.077 0.000 1.106 126 L CA 0.201 54.978 54.840 -0.104 0.000 0.824 126 L CB 0.074 41.972 42.059 -0.268 0.000 1.142 126 L HN 0.771 nan 8.230 nan 0.000 0.443 127 N N 3.189 121.798 118.700 -0.153 0.000 2.399 127 N HA 0.042 4.774 4.740 -0.014 0.000 0.250 127 N C 0.505 175.941 175.510 -0.122 0.000 1.272 127 N CA -0.557 52.437 53.050 -0.093 0.000 0.928 127 N CB 0.504 38.942 38.487 -0.082 0.000 1.158 127 N HN 0.623 nan 8.380 nan 0.000 0.463 128 E N 0.875 121.019 120.200 -0.094 0.000 2.273 128 E HA -0.218 4.124 4.350 -0.014 0.000 0.198 128 E C 0.760 177.300 176.600 -0.099 0.000 1.002 128 E CA 1.164 57.502 56.400 -0.104 0.000 0.828 128 E CB -0.242 29.411 29.700 -0.078 0.000 0.747 128 E HN 0.638 nan 8.360 nan 0.000 0.491 129 D N 0.021 120.363 120.400 -0.097 0.000 2.363 129 D HA -0.131 4.501 4.640 -0.014 0.000 0.220 129 D C 1.109 177.342 176.300 -0.112 0.000 0.994 129 D CA 0.066 54.012 54.000 -0.089 0.000 0.890 129 D CB -0.439 40.315 40.800 -0.078 0.000 0.906 129 D HN 0.137 nan 8.370 nan 0.000 0.530 130 L N -1.440 119.690 121.223 -0.154 0.000 4.001 130 L HA -0.312 4.020 4.340 -0.014 0.000 0.413 130 L C 0.958 177.704 176.870 -0.208 0.000 1.185 130 L CA 0.912 55.643 54.840 -0.182 0.000 0.963 130 L CB -1.568 40.427 42.059 -0.107 0.000 1.976 130 L HN 0.216 nan 8.230 nan 0.000 0.939 131 K N -1.389 118.872 120.400 -0.232 0.000 2.550 131 K HA 0.170 4.482 4.320 -0.014 0.000 0.205 131 K C 0.867 177.312 176.600 -0.259 0.000 1.429 131 K CA 0.899 57.070 56.287 -0.194 0.000 0.997 131 K CB 1.059 33.500 32.500 -0.099 0.000 1.328 131 K HN 0.458 nan 8.250 nan 0.000 0.546 132 T N -1.671 112.705 114.554 -0.297 0.000 2.940 132 T HA 0.568 4.910 4.350 -0.014 0.000 0.288 132 T C -1.154 173.324 174.700 -0.369 0.000 1.045 132 T CA -0.822 61.137 62.100 -0.237 0.000 1.018 132 T CB 1.247 70.080 68.868 -0.058 0.000 1.151 132 T HN 0.098 nan 8.240 nan 0.000 0.529 133 W N -0.053 121.293 121.300 0.077 0.000 2.689 133 W HA 0.580 5.232 4.660 -0.013 0.000 0.340 133 W C -0.404 176.139 176.519 0.041 0.000 1.060 133 W CA -0.805 56.594 57.345 0.090 0.000 1.218 133 W CB 2.000 31.535 29.460 0.125 0.000 1.410 133 W HN 0.573 nan 8.180 nan 0.000 0.528 134 T N 2.595 117.329 114.554 0.300 0.000 2.821 134 T HA 0.591 4.933 4.350 -0.014 0.000 0.307 134 T C -0.171 174.592 174.700 0.105 0.000 1.034 134 T CA -0.424 61.769 62.100 0.155 0.000 0.953 134 T CB 0.425 69.364 68.868 0.119 0.000 0.968 134 T HN 0.489 nan 8.240 nan 0.000 0.462 135 A N 2.274 125.101 122.820 0.011 0.000 2.309 135 A HA 0.735 5.046 4.320 -0.014 0.000 0.298 135 A C 1.295 178.825 177.584 -0.090 0.000 1.165 135 A CA -0.547 51.415 52.037 -0.125 0.000 0.821 135 A CB 0.454 19.329 19.000 -0.208 0.000 1.102 135 A HN 0.927 nan 8.150 nan 0.000 0.500 136 A N 1.848 124.604 122.820 -0.106 0.000 2.132 136 A HA 0.392 4.704 4.320 -0.014 0.000 0.213 136 A C 0.519 178.089 177.584 -0.023 0.000 1.154 136 A CA 1.366 53.390 52.037 -0.022 0.000 0.753 136 A CB -0.289 18.741 19.000 0.049 0.000 0.826 136 A HN 0.958 nan 8.150 nan 0.000 0.469 137 D N -4.263 116.082 120.400 -0.091 0.000 2.768 137 D HA 0.220 4.852 4.640 -0.014 0.000 0.327 137 D C 0.582 176.790 176.300 -0.153 0.000 1.302 137 D CA -0.654 53.310 54.000 -0.061 0.000 0.897 137 D CB -0.267 40.566 40.800 0.056 0.000 1.420 137 D HN -0.192 nan 8.370 nan 0.000 0.494 138 M N 0.070 119.589 119.600 -0.135 0.000 2.108 138 M HA -0.030 4.441 4.480 -0.014 0.000 0.261 138 M C 2.045 178.148 176.300 -0.327 0.000 1.066 138 M CA 2.149 57.330 55.300 -0.200 0.000 1.107 138 M CB -1.483 31.023 32.600 -0.157 0.000 1.356 138 M HN 0.683 nan 8.290 nan 0.000 0.406 139 A N 0.357 122.943 122.820 -0.390 0.000 1.858 139 A HA -0.005 4.307 4.320 -0.014 0.000 0.216 139 A C 2.438 179.718 177.584 -0.505 0.000 1.190 139 A CA 2.211 53.928 52.037 -0.534 0.000 0.617 139 A CB -1.028 17.501 19.000 -0.786 0.000 0.827 139 A HN 0.484 nan 8.150 nan 0.000 0.443 140 A N -0.340 122.112 122.820 -0.613 0.000 2.024 140 A HA -0.063 4.249 4.320 -0.014 0.000 0.220 140 A C 2.089 179.307 177.584 -0.610 0.000 1.164 140 A CA 1.476 52.919 52.037 -0.991 0.000 0.643 140 A CB -0.646 17.695 19.000 -1.098 0.000 0.806 140 A HN 0.500 nan 8.150 nan 0.000 0.451 141 L N -0.738 120.222 121.223 -0.439 0.000 2.191 141 L HA -0.170 4.162 4.340 -0.014 0.000 0.212 141 L C 2.305 178.976 176.870 -0.332 0.000 1.103 141 L CA 0.934 55.580 54.840 -0.324 0.000 0.769 141 L CB -0.476 41.435 42.059 -0.245 0.000 0.908 141 L HN 0.415 nan 8.230 nan 0.000 0.438 142 I N -0.853 119.442 120.570 -0.458 0.000 2.286 142 I HA -0.220 3.942 4.170 -0.014 0.000 0.245 142 I C 2.466 178.331 176.117 -0.421 0.000 1.104 142 I CA 1.280 62.301 61.300 -0.465 0.000 1.397 142 I CB -0.457 37.019 38.000 -0.874 0.000 1.072 142 I HN 0.177 nan 8.210 nan 0.000 0.417 143 T N 0.627 114.872 114.554 -0.515 0.000 2.746 143 T HA -0.219 4.123 4.350 -0.014 0.000 0.267 143 T C 1.917 176.119 174.700 -0.830 0.000 1.039 143 T CA 1.390 63.059 62.100 -0.718 0.000 1.142 143 T CB -0.172 68.184 68.868 -0.853 0.000 0.866 143 T HN 0.264 nan 8.240 nan 0.000 0.444 144 K N 0.366 120.398 120.400 -0.613 0.000 2.020 144 K HA -0.231 4.081 4.320 -0.014 0.000 0.212 144 K C 2.240 178.746 176.600 -0.155 0.000 1.050 144 K CA 1.770 57.814 56.287 -0.405 0.000 0.929 144 K CB -0.339 32.031 32.500 -0.217 0.000 0.714 144 K HN 0.564 nan 8.250 nan 0.000 0.443 145 H N 0.146 119.083 119.070 -0.221 0.000 2.319 145 H HA -0.177 4.371 4.556 -0.014 0.000 0.297 145 H C 2.227 177.504 175.328 -0.085 0.000 1.097 145 H CA 1.935 57.910 56.048 -0.123 0.000 1.285 145 H CB 0.158 29.836 29.762 -0.140 0.000 1.368 145 H HN 0.165 nan 8.280 nan 0.000 0.495 146 K N -0.047 120.234 120.400 -0.199 0.000 2.057 146 K HA -0.168 4.144 4.320 -0.014 0.000 0.207 146 K C 1.988 178.617 176.600 0.048 0.000 1.049 146 K CA 1.512 57.690 56.287 -0.181 0.000 0.931 146 K CB -0.119 32.267 32.500 -0.189 0.000 0.714 146 K HN 0.334 nan 8.250 nan 0.000 0.440 147 W N 1.843 123.014 121.300 -0.216 0.000 2.467 147 W HA -0.027 4.624 4.660 -0.015 0.000 0.275 147 W C 1.744 178.263 176.519 -0.001 0.000 1.239 147 W CA 0.560 57.785 57.345 -0.201 0.000 1.266 147 W CB -0.485 28.639 29.460 -0.560 0.000 1.112 147 W HN 0.267 nan 8.180 nan 0.000 0.576 148 E N -0.159 120.195 120.200 0.257 0.000 2.072 148 E HA -0.210 4.132 4.350 -0.014 0.000 0.191 148 E C 1.997 178.707 176.600 0.184 0.000 0.985 148 E CA 1.203 57.769 56.400 0.276 0.000 0.801 148 E CB -0.381 29.469 29.700 0.251 0.000 0.750 148 E HN 0.372 nan 8.360 nan 0.000 0.452 149 Q N 0.024 119.897 119.800 0.121 0.000 2.167 149 Q HA -0.071 4.261 4.340 -0.014 0.000 0.202 149 Q C 1.987 178.025 176.000 0.063 0.000 0.970 149 Q CA 1.166 57.009 55.803 0.067 0.000 0.855 149 Q CB -0.004 28.722 28.738 -0.019 0.000 0.911 149 Q HN 0.194 nan 8.270 nan 0.000 0.438 150 A N 0.019 122.887 122.820 0.079 0.000 2.169 150 A HA 0.263 4.575 4.320 -0.014 0.000 0.212 150 A C 1.427 179.052 177.584 0.068 0.000 1.153 150 A CA 0.734 52.807 52.037 0.061 0.000 0.756 150 A CB -0.199 18.835 19.000 0.056 0.000 0.813 150 A HN 0.428 nan 8.150 nan 0.000 0.471 151 G N 0.045 108.913 108.800 0.113 0.000 2.198 151 G HA2 -0.312 3.640 3.960 -0.014 0.000 0.257 151 G HA3 -0.312 3.640 3.960 -0.014 0.000 0.257 151 G C 0.547 175.518 174.900 0.119 0.000 1.042 151 G CA 0.959 46.129 45.100 0.117 0.000 0.791 151 G HN 0.570 nan 8.290 nan 0.000 0.502 152 E N 0.287 120.575 120.200 0.146 0.000 2.118 152 E HA 0.071 4.413 4.350 -0.014 0.000 0.195 152 E C 2.679 179.426 176.600 0.246 0.000 0.992 152 E CA 2.409 58.851 56.400 0.070 0.000 0.804 152 E CB -0.543 29.018 29.700 -0.232 0.000 0.741 152 E HN 1.044 nan 8.360 nan 0.000 0.458 153 A N 0.435 123.492 122.820 0.395 0.000 1.902 153 A HA -0.209 4.103 4.320 -0.014 0.000 0.217 153 A C 2.032 179.635 177.584 0.032 0.000 1.181 153 A CA 1.839 53.941 52.037 0.109 0.000 0.623 153 A CB -0.630 18.312 19.000 -0.096 0.000 0.818 153 A HN 0.302 nan 8.150 nan 0.000 0.443 154 E N -0.559 119.677 120.200 0.060 0.000 2.077 154 E HA -0.154 4.187 4.350 -0.014 0.000 0.193 154 E C 2.154 178.783 176.600 0.050 0.000 0.989 154 E CA 1.286 57.710 56.400 0.039 0.000 0.800 154 E CB -0.246 29.480 29.700 0.043 0.000 0.746 154 E HN 0.627 nan 8.360 nan 0.000 0.452 155 R N 0.267 120.800 120.500 0.056 0.000 2.096 155 R HA -0.104 4.228 4.340 -0.014 0.000 0.235 155 R C 2.006 178.358 176.300 0.087 0.000 1.127 155 R CA 1.053 57.185 56.100 0.053 0.000 0.968 155 R CB -0.189 30.119 30.300 0.013 0.000 0.861 155 R HN 0.185 nan 8.270 nan 0.000 0.440 156 L N 0.076 121.352 121.223 0.089 0.000 2.179 156 L HA -0.028 4.304 4.340 -0.014 0.000 0.208 156 L C 2.749 179.710 176.870 0.152 0.000 1.096 156 L CA 1.024 55.947 54.840 0.138 0.000 0.779 156 L CB -0.279 41.856 42.059 0.128 0.000 0.922 156 L HN 0.151 nan 8.230 nan 0.000 0.443 157 R N -0.130 120.413 120.500 0.072 0.000 2.096 157 R HA -0.183 4.149 4.340 -0.014 0.000 0.235 157 R C 2.243 178.587 176.300 0.074 0.000 1.127 157 R CA 1.337 57.465 56.100 0.048 0.000 0.968 157 R CB -0.200 30.102 30.300 0.004 0.000 0.861 157 R HN 0.370 nan 8.270 nan 0.000 0.440 158 A N 0.190 123.063 122.820 0.089 0.000 1.877 158 A HA -0.240 4.072 4.320 -0.014 0.000 0.216 158 A C 2.015 179.674 177.584 0.125 0.000 1.186 158 A CA 1.466 53.557 52.037 0.090 0.000 0.620 158 A CB -0.956 18.097 19.000 0.090 0.000 0.822 158 A HN 0.617 nan 8.150 nan 0.000 0.443 159 Y N 0.528 120.868 120.300 0.066 0.000 2.145 159 Y HA -0.149 4.393 4.550 -0.013 0.000 0.286 159 Y C 1.940 177.913 175.900 0.121 0.000 1.145 159 Y CA 1.934 60.094 58.100 0.100 0.000 1.148 159 Y CB -0.317 38.204 38.460 0.101 0.000 0.981 159 Y HN 0.203 nan 8.280 nan 0.000 0.507 160 L N 0.008 121.305 121.223 0.123 0.000 2.056 160 L HA -0.176 4.156 4.340 -0.014 0.000 0.207 160 L C 2.254 179.113 176.870 -0.019 0.000 1.078 160 L CA 1.784 56.649 54.840 0.042 0.000 0.749 160 L CB -0.484 41.667 42.059 0.154 0.000 0.901 160 L HN 0.278 nan 8.230 nan 0.000 0.433 161 E N -0.549 119.651 120.200 0.001 0.000 2.230 161 E HA -0.024 4.317 4.350 -0.014 0.000 0.192 161 E C 1.794 178.379 176.600 -0.025 0.000 0.987 161 E CA 0.669 57.065 56.400 -0.007 0.000 0.841 161 E CB 0.138 29.840 29.700 0.002 0.000 0.783 161 E HN 0.537 nan 8.360 nan 0.000 0.481 162 G N 0.503 109.281 108.800 -0.038 0.000 2.495 162 G HA2 -0.082 3.870 3.960 -0.014 0.000 0.219 162 G HA3 -0.082 3.870 3.960 -0.014 0.000 0.219 162 G C 1.398 176.253 174.900 -0.074 0.000 1.875 162 G CA 0.463 45.537 45.100 -0.043 0.000 0.757 162 G HN 0.032 nan 8.290 nan 0.000 0.682 163 T N 0.668 115.187 114.554 -0.058 0.000 2.624 163 T HA -0.319 4.023 4.350 -0.014 0.000 0.266 163 T C 2.290 176.978 174.700 -0.021 0.000 1.050 163 T CA 1.828 63.930 62.100 0.003 0.000 1.163 163 T CB -0.856 68.099 68.868 0.145 0.000 0.861 163 T HN 0.372 nan 8.240 nan 0.000 0.443 164 c N 1.090 119.442 118.600 -0.413 0.000 2.432 164 c HA -0.061 4.501 4.570 -0.014 0.000 0.277 164 c C 2.825 176.934 174.090 0.031 0.000 1.249 164 c CA 0.811 57.001 56.329 -0.231 0.000 1.725 164 c CB -1.298 40.968 42.510 -0.406 0.000 2.028 164 c HN 0.442 nan 8.230 nan 0.000 0.477 165 V N 0.604 120.503 119.914 -0.024 0.000 2.295 165 V HA -0.219 3.893 4.120 -0.014 0.000 0.246 165 V C 2.396 178.477 176.094 -0.022 0.000 1.049 165 V CA 2.463 64.767 62.300 0.007 0.000 1.024 165 V CB -0.890 30.926 31.823 -0.012 0.000 0.648 165 V HN 0.593 nan 8.190 nan 0.000 0.447 166 E N -1.106 119.047 120.200 -0.078 0.000 2.077 166 E HA -0.252 4.090 4.350 -0.014 0.000 0.193 166 E C 2.029 178.467 176.600 -0.270 0.000 0.989 166 E CA 1.844 58.129 56.400 -0.192 0.000 0.800 166 E CB -0.223 29.315 29.700 -0.270 0.000 0.746 166 E HN 0.718 nan 8.360 nan 0.000 0.452 167 W N 0.437 121.639 121.300 -0.163 0.000 2.388 167 W HA -0.125 4.528 4.660 -0.012 0.000 0.294 167 W C 2.141 178.382 176.519 -0.464 0.000 1.212 167 W CA 0.160 57.293 57.345 -0.354 0.000 1.271 167 W CB -0.297 29.070 29.460 -0.155 0.000 1.126 167 W HN 0.155 nan 8.180 nan 0.000 0.535 168 L N 1.198 122.481 121.223 0.099 0.000 2.042 168 L HA -0.168 4.164 4.340 -0.014 0.000 0.210 168 L C 2.248 179.112 176.870 -0.010 0.000 1.076 168 L CA 1.882 56.800 54.840 0.130 0.000 0.749 168 L CB -0.823 41.320 42.059 0.140 0.000 0.893 168 L HN -0.061 nan 8.230 nan 0.000 0.432 169 R N -0.757 119.700 120.500 -0.073 0.000 2.070 169 R HA -0.182 4.150 4.340 -0.014 0.000 0.233 169 R C 2.467 178.690 176.300 -0.129 0.000 1.137 169 R CA 1.753 57.792 56.100 -0.101 0.000 0.945 169 R CB -0.565 29.668 30.300 -0.112 0.000 0.845 169 R HN 0.368 nan 8.270 nan 0.000 0.430 170 R N 0.168 120.547 120.500 -0.201 0.000 2.096 170 R HA -0.209 4.123 4.340 -0.014 0.000 0.240 170 R C 1.944 178.221 176.300 -0.039 0.000 1.139 170 R CA 1.833 57.815 56.100 -0.197 0.000 0.952 170 R CB -0.277 29.808 30.300 -0.359 0.000 0.854 170 R HN 0.231 nan 8.270 nan 0.000 0.436 171 Y N 0.627 120.992 120.300 0.108 0.000 2.242 171 Y HA -0.123 4.419 4.550 -0.013 0.000 0.291 171 Y C 2.144 177.950 175.900 -0.157 0.000 1.137 171 Y CA 0.777 58.962 58.100 0.141 0.000 1.181 171 Y CB -0.499 38.050 38.460 0.148 0.000 0.989 171 Y HN 0.069 nan 8.280 nan 0.000 0.527 172 L N -0.572 120.601 121.223 -0.084 0.000 2.093 172 L HA -0.208 4.124 4.340 -0.014 0.000 0.208 172 L C 2.239 178.956 176.870 -0.255 0.000 1.085 172 L CA 1.163 55.831 54.840 -0.287 0.000 0.755 172 L CB -0.364 41.508 42.059 -0.311 0.000 0.904 172 L HN 0.030 nan 8.230 nan 0.000 0.435 173 K N 0.380 120.694 120.400 -0.143 0.000 2.103 173 K HA -0.139 4.173 4.320 -0.014 0.000 0.207 173 K C 1.682 178.221 176.600 -0.100 0.000 1.048 173 K CA 1.510 57.734 56.287 -0.105 0.000 0.930 173 K CB -0.328 32.133 32.500 -0.064 0.000 0.716 173 K HN 0.412 nan 8.250 nan 0.000 0.444 174 N N -1.508 117.151 118.700 -0.068 0.000 2.416 174 N HA -0.002 4.730 4.740 -0.014 0.000 0.177 174 N C 0.811 176.176 175.510 -0.242 0.000 1.036 174 N CA 0.800 53.857 53.050 0.011 0.000 0.901 174 N CB 0.441 39.108 38.487 0.300 0.000 0.976 174 N HN 0.193 nan 8.380 nan 0.000 0.444 175 G N -0.034 108.294 108.800 -0.787 0.000 4.552 175 G HA2 -0.007 3.945 3.960 -0.014 0.000 0.281 175 G HA3 -0.007 3.945 3.960 -0.014 0.000 0.281 175 G C 0.398 174.791 174.900 -0.845 0.000 1.037 175 G CA -0.338 43.930 45.100 -1.387 0.000 0.806 175 G HN 0.029 nan 8.290 nan 0.000 0.495 176 N N 1.732 120.141 118.700 -0.484 0.000 2.028 176 N HA -0.100 4.632 4.740 -0.014 0.000 0.194 176 N C 2.503 177.892 175.510 -0.202 0.000 1.050 176 N CA 2.224 55.083 53.050 -0.318 0.000 0.848 176 N CB -0.110 38.251 38.487 -0.209 0.000 1.038 176 N HN 0.199 nan 8.380 nan 0.000 0.423 177 A N -0.531 122.199 122.820 -0.150 0.000 1.940 177 A HA -0.176 4.136 4.320 -0.014 0.000 0.219 177 A C 2.298 179.845 177.584 -0.062 0.000 1.176 177 A CA 2.631 54.624 52.037 -0.073 0.000 0.631 177 A CB -1.654 17.316 19.000 -0.050 0.000 0.814 177 A HN 0.684 nan 8.150 nan 0.000 0.446 178 T N -0.805 113.672 114.554 -0.129 0.000 2.684 178 T HA -0.147 4.195 4.350 -0.014 0.000 0.267 178 T C 1.783 176.479 174.700 -0.006 0.000 1.036 178 T CA 1.571 63.627 62.100 -0.072 0.000 1.148 178 T CB -0.695 68.091 68.868 -0.136 0.000 0.863 178 T HN 0.336 nan 8.240 nan 0.000 0.436 179 L N 0.441 121.627 121.223 -0.062 0.000 2.141 179 L HA 0.122 4.454 4.340 -0.014 0.000 0.209 179 L C 2.589 179.538 176.870 0.132 0.000 1.094 179 L CA 0.839 55.715 54.840 0.061 0.000 0.763 179 L CB -0.687 41.361 42.059 -0.019 0.000 0.908 179 L HN 0.248 nan 8.230 nan 0.000 0.437 180 L N -0.197 121.073 121.223 0.078 0.000 2.551 180 L HA -0.064 4.267 4.340 -0.014 0.000 0.228 180 L C 1.548 178.500 176.870 0.137 0.000 1.153 180 L CA -0.005 54.895 54.840 0.100 0.000 0.851 180 L CB -0.610 41.485 42.059 0.060 0.000 0.959 180 L HN 0.271 nan 8.230 nan 0.000 0.451 181 R N 1.269 121.865 120.500 0.159 0.000 2.566 181 R HA -0.019 4.313 4.340 -0.014 0.000 0.273 181 R C -0.927 175.563 176.300 0.317 0.000 0.981 181 R CA 0.869 57.083 56.100 0.190 0.000 1.091 181 R CB 0.321 30.701 30.300 0.134 0.000 0.924 181 R HN -0.075 nan 8.270 nan 0.000 0.411 182 T N 4.159 118.878 114.554 0.276 0.000 3.109 182 T HA 0.194 4.536 4.350 -0.014 0.000 0.311 182 T C -1.600 173.282 174.700 0.303 0.000 1.011 182 T CA -0.797 61.507 62.100 0.338 0.000 1.026 182 T CB 1.409 70.419 68.868 0.237 0.000 1.047 182 T HN 0.530 nan 8.240 nan 0.000 0.448 183 D N 2.863 123.490 120.400 0.379 0.000 2.414 183 D HA 0.332 4.964 4.640 -0.014 0.000 0.232 183 D C 0.277 176.718 176.300 0.235 0.000 1.070 183 D CA -0.284 53.876 54.000 0.267 0.000 0.839 183 D CB 1.653 42.602 40.800 0.250 0.000 1.079 183 D HN 0.598 nan 8.370 nan 0.000 0.521 184 S N 2.687 118.491 115.700 0.173 0.000 2.576 184 S HA 0.400 4.862 4.470 -0.014 0.000 0.276 184 S C -2.252 172.370 174.600 0.037 0.000 1.339 184 S CA -1.094 57.163 58.200 0.096 0.000 1.039 184 S CB 1.255 64.530 63.200 0.126 0.000 0.902 184 S HN 0.239 nan 8.310 nan 0.000 0.516 185 P HA 0.281 nan 4.420 nan 0.000 0.274 185 P C -1.151 176.198 177.300 0.083 0.000 1.231 185 P CA -0.497 62.638 63.100 0.058 0.000 0.790 185 P CB 0.478 32.079 31.700 -0.164 0.000 0.951 186 K N 1.249 121.740 120.400 0.151 0.000 2.307 186 K HA 0.653 4.965 4.320 -0.014 0.000 0.263 186 K C -0.355 176.363 176.600 0.196 0.000 0.973 186 K CA -0.580 55.786 56.287 0.132 0.000 0.846 186 K CB 1.731 34.301 32.500 0.118 0.000 1.100 186 K HN 0.496 nan 8.250 nan 0.000 0.438 187 A N 2.904 125.823 122.820 0.164 0.000 2.330 187 A HA 0.733 5.045 4.320 -0.014 0.000 0.329 187 A C -1.086 176.673 177.584 0.291 0.000 1.135 187 A CA -0.533 51.632 52.037 0.212 0.000 0.817 187 A CB 0.825 19.870 19.000 0.076 0.000 1.269 187 A HN 0.923 nan 8.150 nan 0.000 0.469 188 H N -1.660 117.518 119.070 0.179 0.000 3.024 188 H HA 0.563 5.111 4.556 -0.014 0.000 0.324 188 H C -2.337 173.181 175.328 0.317 0.000 1.347 188 H CA -0.768 55.390 56.048 0.183 0.000 1.182 188 H CB 0.414 30.250 29.762 0.124 0.000 1.889 188 H HN 0.505 nan 8.280 nan 0.000 0.528 189 V N 2.219 122.313 119.914 0.301 0.000 2.459 189 V HA 0.442 4.554 4.120 -0.014 0.000 0.295 189 V C 0.566 176.956 176.094 0.494 0.000 1.029 189 V CA -0.217 62.316 62.300 0.389 0.000 0.874 189 V CB 1.484 33.616 31.823 0.514 0.000 0.985 189 V HN 1.007 nan 8.190 nan 0.000 0.438 190 T N 0.435 115.206 114.554 0.363 0.000 2.925 190 T HA 0.511 4.853 4.350 -0.014 0.000 0.285 190 T C -0.630 173.852 174.700 -0.363 0.000 1.021 190 T CA -0.618 61.572 62.100 0.149 0.000 1.042 190 T CB 1.725 70.753 68.868 0.266 0.000 1.037 190 T HN 0.712 nan 8.240 nan 0.000 0.481 191 H N 1.576 120.053 119.070 -0.988 0.000 2.505 191 H HA 0.380 4.928 4.556 -0.014 0.000 0.338 191 H C -0.974 173.708 175.328 -1.077 0.000 1.057 191 H CA -0.463 54.856 56.048 -1.215 0.000 1.202 191 H CB 0.874 29.471 29.762 -1.943 0.000 1.466 191 H HN 0.754 nan 8.280 nan 0.000 0.499 192 H N 2.351 121.168 119.070 -0.422 0.000 2.895 192 H HA 0.424 4.972 4.556 -0.013 0.000 0.373 192 H C -0.643 174.524 175.328 -0.268 0.000 1.174 192 H CA -0.728 55.185 56.048 -0.226 0.000 1.144 192 H CB 2.275 31.921 29.762 -0.194 0.000 1.793 192 H HN 0.685 nan 8.280 nan 0.000 0.551 193 S N 1.503 117.191 115.700 -0.020 0.000 2.580 193 S HA 0.467 4.929 4.470 -0.014 0.000 0.281 193 S C -1.282 173.307 174.600 -0.019 0.000 1.129 193 S CA -1.068 57.097 58.200 -0.059 0.000 0.862 193 S CB 2.796 65.951 63.200 -0.075 0.000 1.090 193 S HN 0.518 nan 8.310 nan 0.000 0.451 194 R N 1.002 121.482 120.500 -0.032 0.000 2.589 194 R HA 0.693 5.025 4.340 -0.014 0.000 0.293 194 R C -2.925 173.363 176.300 -0.019 0.000 0.963 194 R CA -2.192 53.897 56.100 -0.019 0.000 0.905 194 R CB 0.573 30.858 30.300 -0.025 0.000 1.144 194 R HN 0.513 nan 8.270 nan 0.000 0.459 195 P HA -0.125 nan 4.420 nan 0.000 0.140 195 P C -1.216 176.076 177.300 -0.014 0.000 0.817 195 P CA 1.085 64.181 63.100 -0.007 0.000 1.248 195 P CB -0.086 31.612 31.700 -0.003 0.000 1.542 196 E N 0.557 120.745 120.200 -0.019 0.000 2.456 196 E HA 0.142 4.484 4.350 -0.014 0.000 0.278 196 E C -0.214 176.370 176.600 -0.027 0.000 1.034 196 E CA -0.816 55.568 56.400 -0.026 0.000 0.846 196 E CB 0.574 30.252 29.700 -0.037 0.000 1.460 196 E HN 0.126 nan 8.360 nan 0.000 0.463 197 D N 0.307 120.688 120.400 -0.031 0.000 2.336 197 D HA 0.072 4.703 4.640 -0.014 0.000 0.228 197 D C -0.214 176.055 176.300 -0.051 0.000 1.120 197 D CA 0.097 54.078 54.000 -0.031 0.000 0.839 197 D CB 0.270 41.055 40.800 -0.025 0.000 0.932 197 D HN 0.000 nan 8.370 nan 0.000 0.509 198 K N 0.210 120.567 120.400 -0.071 0.000 2.400 198 K HA 0.605 4.917 4.320 -0.014 0.000 0.246 198 K C -0.327 176.182 176.600 -0.152 0.000 0.995 198 K CA -1.034 55.186 56.287 -0.112 0.000 0.840 198 K CB 2.868 35.301 32.500 -0.112 0.000 1.293 198 K HN 0.049 nan 8.250 nan 0.000 0.445 199 V N -2.387 117.385 119.914 -0.237 0.000 3.087 199 V HA 0.614 4.726 4.120 -0.014 0.000 0.306 199 V C -0.605 175.230 176.094 -0.432 0.000 1.187 199 V CA -0.704 61.379 62.300 -0.362 0.000 0.999 199 V CB 1.955 33.470 31.823 -0.514 0.000 1.049 199 V HN 0.638 nan 8.190 nan 0.000 0.431 200 T N 4.834 119.121 114.554 -0.445 0.000 2.767 200 T HA 0.688 5.030 4.350 -0.014 0.000 0.284 200 T C -0.395 174.023 174.700 -0.470 0.000 0.973 200 T CA -0.235 61.632 62.100 -0.388 0.000 0.996 200 T CB 0.901 69.633 68.868 -0.227 0.000 0.927 200 T HN 0.644 nan 8.240 nan 0.000 0.456 201 L N 3.708 124.630 121.223 -0.501 0.000 2.305 201 L HA 0.591 4.923 4.340 -0.014 0.000 0.284 201 L C 0.269 177.039 176.870 -0.165 0.000 1.013 201 L CA -0.788 53.804 54.840 -0.414 0.000 0.819 201 L CB 1.527 43.208 42.059 -0.630 0.000 1.227 201 L HN 0.409 nan 8.230 nan 0.000 0.417 202 R N 2.856 123.398 120.500 0.070 0.000 2.360 202 R HA 0.395 4.727 4.340 -0.014 0.000 0.318 202 R C -1.161 175.289 176.300 0.251 0.000 0.950 202 R CA -0.405 55.738 56.100 0.073 0.000 0.837 202 R CB 1.501 31.661 30.300 -0.234 0.000 1.165 202 R HN 0.687 nan 8.270 nan 0.000 0.458 203 c N 6.789 125.599 118.600 0.350 0.000 2.325 203 c HA 0.510 5.072 4.570 -0.014 0.000 0.347 203 c C -0.893 173.234 174.090 0.061 0.000 1.263 203 c CA -0.604 55.830 56.329 0.174 0.000 1.806 203 c CB -0.706 41.727 42.510 -0.129 0.000 2.405 203 c HN 0.862 nan 8.230 nan 0.000 0.537 204 W N 4.217 125.492 121.300 -0.041 0.000 2.551 204 W HA 0.612 5.263 4.660 -0.015 0.000 0.330 204 W C -0.033 176.544 176.519 0.097 0.000 1.063 204 W CA -0.480 56.892 57.345 0.044 0.000 1.222 204 W CB 1.285 30.663 29.460 -0.138 0.000 1.349 204 W HN 0.879 nan 8.180 nan 0.000 0.536 205 A N 4.406 127.494 122.820 0.446 0.000 2.332 205 A HA 0.855 5.167 4.320 -0.014 0.000 0.300 205 A C -1.301 176.652 177.584 0.615 0.000 1.153 205 A CA -0.560 51.695 52.037 0.364 0.000 0.764 205 A CB 0.463 19.522 19.000 0.098 0.000 1.174 205 A HN 0.693 nan 8.150 nan 0.000 0.467 206 L N 1.186 122.720 121.223 0.519 0.000 2.309 206 L HA 0.737 5.069 4.340 -0.014 0.000 0.261 206 L C 1.245 178.307 176.870 0.319 0.000 1.021 206 L CA -0.455 54.634 54.840 0.415 0.000 0.823 206 L CB 1.902 44.145 42.059 0.307 0.000 1.366 206 L HN 1.160 nan 8.230 nan 0.000 0.423 207 G N 1.446 110.325 108.800 0.132 0.000 2.321 207 G HA2 -0.304 3.648 3.960 -0.014 0.000 0.287 207 G HA3 -0.304 3.648 3.960 -0.014 0.000 0.287 207 G C -0.325 174.652 174.900 0.129 0.000 1.018 207 G CA 0.797 45.941 45.100 0.072 0.000 0.855 207 G HN 0.527 nan 8.290 nan 0.000 0.507 208 F N -1.864 118.150 119.950 0.106 0.000 2.483 208 F HA 0.886 5.406 4.527 -0.012 0.000 0.329 208 F C -0.259 175.717 175.800 0.294 0.000 1.064 208 F CA -2.664 55.358 58.000 0.037 0.000 0.986 208 F CB 1.367 40.193 39.000 -0.289 0.000 1.218 208 F HN 0.207 nan 8.300 nan 0.000 0.484 209 Y N 2.111 122.638 120.300 0.378 0.000 2.474 209 Y HA 0.424 4.965 4.550 -0.014 0.000 0.326 209 Y C -2.985 173.216 175.900 0.501 0.000 1.160 209 Y CA -2.199 56.162 58.100 0.435 0.000 1.056 209 Y CB 2.123 40.759 38.460 0.295 0.000 1.330 209 Y HN 0.541 nan 8.280 nan 0.000 0.447 210 P HA 0.162 nan 4.420 nan 0.000 0.275 210 P C 0.018 177.254 177.300 -0.106 0.000 1.270 210 P CA 0.649 63.261 63.100 -0.814 0.000 0.791 210 P CB 0.868 32.154 31.700 -0.691 0.000 1.089 211 A N -0.419 122.110 122.820 -0.485 0.000 1.972 211 A HA -0.112 4.200 4.320 -0.014 0.000 0.219 211 A C 0.753 178.318 177.584 -0.031 0.000 1.169 211 A CA 1.169 52.858 52.037 -0.580 0.000 0.635 211 A CB -1.276 16.949 19.000 -1.292 0.000 0.810 211 A HN 0.503 nan 8.150 nan 0.000 0.446 212 D N -0.067 120.283 120.400 -0.083 0.000 2.451 212 D HA 0.311 4.943 4.640 -0.014 0.000 0.254 212 D C -0.376 175.941 176.300 0.029 0.000 1.204 212 D CA 0.993 54.961 54.000 -0.052 0.000 0.896 212 D CB 0.682 41.411 40.800 -0.117 0.000 1.136 212 D HN 0.440 nan 8.370 nan 0.000 0.499 213 I N 0.624 121.196 120.570 0.004 0.000 2.984 213 I HA 0.193 4.355 4.170 -0.014 0.000 0.303 213 I C -1.332 174.768 176.117 -0.027 0.000 1.381 213 I CA -0.352 60.927 61.300 -0.036 0.000 0.988 213 I CB 2.427 40.235 38.000 -0.320 0.000 1.307 213 I HN 0.106 nan 8.210 nan 0.000 0.460 214 T N 5.927 120.494 114.554 0.022 0.000 2.921 214 T HA 0.594 4.936 4.350 -0.014 0.000 0.297 214 T C -1.023 173.756 174.700 0.132 0.000 1.013 214 T CA -0.451 61.694 62.100 0.074 0.000 0.990 214 T CB 1.508 70.425 68.868 0.081 0.000 1.023 214 T HN 0.292 nan 8.240 nan 0.000 0.447 215 L N 3.289 124.558 121.223 0.076 0.000 2.365 215 L HA 0.818 5.150 4.340 -0.014 0.000 0.273 215 L C 0.249 177.166 176.870 0.079 0.000 1.000 215 L CA -0.853 54.010 54.840 0.038 0.000 0.819 215 L CB 2.189 44.240 42.059 -0.013 0.000 1.284 215 L HN 0.818 nan 8.230 nan 0.000 0.418 216 T N -2.235 112.356 114.554 0.062 0.000 2.883 216 T HA 0.575 4.917 4.350 -0.014 0.000 0.301 216 T C -1.547 173.180 174.700 0.045 0.000 1.158 216 T CA -0.705 61.468 62.100 0.122 0.000 1.007 216 T CB 1.585 70.569 68.868 0.194 0.000 1.186 216 T HN 0.446 nan 8.240 nan 0.000 0.499 217 W N 0.888 122.297 121.300 0.182 0.000 2.656 217 W HA 0.601 5.253 4.660 -0.014 0.000 0.327 217 W C -0.123 176.524 176.519 0.213 0.000 1.041 217 W CA -0.577 56.898 57.345 0.217 0.000 1.229 217 W CB 2.205 31.777 29.460 0.186 0.000 1.397 217 W HN 0.668 nan 8.180 nan 0.000 0.479 218 Q N 2.808 122.939 119.800 0.552 0.000 2.353 218 Q HA 0.495 4.827 4.340 -0.014 0.000 0.268 218 Q C -1.408 174.765 176.000 0.288 0.000 1.045 218 Q CA -1.339 54.668 55.803 0.340 0.000 0.811 218 Q CB 2.742 31.616 28.738 0.225 0.000 1.305 218 Q HN 0.321 nan 8.270 nan 0.000 0.447 219 L N 4.185 125.483 121.223 0.125 0.000 2.301 219 L HA 0.384 4.716 4.340 -0.014 0.000 0.278 219 L C -1.128 175.725 176.870 -0.028 0.000 1.022 219 L CA -0.113 54.664 54.840 -0.106 0.000 0.854 219 L CB 0.407 42.367 42.059 -0.165 0.000 1.226 219 L HN 0.591 nan 8.230 nan 0.000 0.429 220 N N 4.503 123.199 118.700 -0.005 0.000 2.614 220 N HA -0.207 4.525 4.740 -0.014 0.000 0.276 220 N C 1.094 176.623 175.510 0.032 0.000 1.119 220 N CA 1.195 54.258 53.050 0.021 0.000 0.742 220 N CB -1.050 37.448 38.487 0.018 0.000 0.900 220 N HN 1.189 nan 8.380 nan 0.000 0.549 221 G N -0.450 108.379 108.800 0.049 0.000 2.257 221 G HA2 -0.378 3.574 3.960 -0.014 0.000 0.267 221 G HA3 -0.378 3.574 3.960 -0.014 0.000 0.267 221 G C -0.058 174.855 174.900 0.021 0.000 0.984 221 G CA 1.007 46.127 45.100 0.032 0.000 0.626 221 G HN 0.728 nan 8.290 nan 0.000 0.540 222 E N 0.808 121.029 120.200 0.036 0.000 2.179 222 E HA 0.473 4.815 4.350 -0.014 0.000 0.275 222 E C -0.235 176.406 176.600 0.067 0.000 0.945 222 E CA -0.622 55.800 56.400 0.038 0.000 0.792 222 E CB 0.762 30.484 29.700 0.036 0.000 1.125 222 E HN 0.435 nan 8.360 nan 0.000 0.397 223 E N 3.347 123.581 120.200 0.057 0.000 2.316 223 E HA 0.131 4.472 4.350 -0.014 0.000 0.275 223 E C -0.571 176.099 176.600 0.117 0.000 1.029 223 E CA -0.125 56.331 56.400 0.092 0.000 0.871 223 E CB 0.857 30.590 29.700 0.055 0.000 1.022 223 E HN 0.413 nan 8.360 nan 0.000 0.418 224 L N 5.673 127.004 121.223 0.180 0.000 2.352 224 L HA 0.258 4.590 4.340 -0.014 0.000 0.272 224 L C 0.677 177.634 176.870 0.145 0.000 1.109 224 L CA -0.009 54.930 54.840 0.164 0.000 0.952 224 L CB 0.078 42.265 42.059 0.214 0.000 1.314 224 L HN 0.602 nan 8.230 nan 0.000 0.427 225 I N 0.671 121.300 120.570 0.098 0.000 3.941 225 I HA -0.026 4.136 4.170 -0.014 0.000 0.321 225 I C 2.119 178.270 176.117 0.057 0.000 1.284 225 I CA 0.260 61.607 61.300 0.078 0.000 1.226 225 I CB 0.327 38.359 38.000 0.053 0.000 1.045 225 I HN 0.666 nan 8.210 nan 0.000 0.420 226 Q N 1.500 121.331 119.800 0.051 0.000 2.096 226 Q HA -0.149 4.183 4.340 -0.014 0.000 0.197 226 Q C 0.232 176.250 176.000 0.030 0.000 0.964 226 Q CA 1.552 57.376 55.803 0.035 0.000 0.838 226 Q CB 0.382 29.138 28.738 0.030 0.000 0.906 226 Q HN 0.384 nan 8.270 nan 0.000 0.444 227 D N -0.190 120.230 120.400 0.033 0.000 2.623 227 D HA 0.168 4.800 4.640 -0.014 0.000 0.252 227 D C -0.724 175.586 176.300 0.017 0.000 1.294 227 D CA -0.032 53.977 54.000 0.016 0.000 0.824 227 D CB 0.517 41.316 40.800 -0.001 0.000 1.070 227 D HN 0.214 nan 8.370 nan 0.000 0.487 228 M N 1.145 120.776 119.600 0.052 0.000 2.188 228 M HA 0.260 4.732 4.480 -0.014 0.000 0.357 228 M C -0.417 175.936 176.300 0.089 0.000 1.204 228 M CA -0.315 55.035 55.300 0.084 0.000 1.095 228 M CB 1.371 34.071 32.600 0.166 0.000 1.604 228 M HN -0.161 nan 8.290 nan 0.000 0.464 229 E N 5.812 126.080 120.200 0.114 0.000 2.231 229 E HA 0.654 4.996 4.350 -0.014 0.000 0.277 229 E C -1.579 175.124 176.600 0.171 0.000 0.999 229 E CA -0.706 55.774 56.400 0.132 0.000 0.827 229 E CB 1.230 31.035 29.700 0.175 0.000 1.101 229 E HN 0.755 nan 8.360 nan 0.000 0.393 230 L N 1.115 122.319 121.223 -0.031 0.000 2.469 230 L HA 0.709 5.041 4.340 -0.014 0.000 0.256 230 L C -0.869 175.683 176.870 -0.531 0.000 1.006 230 L CA -1.196 53.491 54.840 -0.256 0.000 0.832 230 L CB 1.368 43.366 42.059 -0.101 0.000 1.421 230 L HN 0.317 nan 8.230 nan 0.000 0.410 231 V N -1.912 117.475 119.914 -0.878 0.000 2.850 231 V HA 0.585 4.697 4.120 -0.014 0.000 0.315 231 V C 0.074 175.942 176.094 -0.377 0.000 1.064 231 V CA -0.666 61.210 62.300 -0.706 0.000 0.979 231 V CB 1.521 32.731 31.823 -1.021 0.000 1.039 231 V HN 0.813 nan 8.190 nan 0.000 0.452 232 E N 1.469 121.531 120.200 -0.230 0.000 2.392 232 E HA 0.178 4.520 4.350 -0.014 0.000 0.264 232 E C 0.273 176.827 176.600 -0.076 0.000 1.024 232 E CA 0.142 56.471 56.400 -0.117 0.000 0.903 232 E CB 0.753 30.411 29.700 -0.070 0.000 0.963 232 E HN 0.855 nan 8.360 nan 0.000 0.432 233 T N 3.981 118.531 114.554 -0.008 0.000 2.934 233 T HA 0.111 4.453 4.350 -0.014 0.000 0.306 233 T C 0.650 175.431 174.700 0.135 0.000 1.042 233 T CA 0.274 62.431 62.100 0.095 0.000 1.145 233 T CB 0.177 69.111 68.868 0.110 0.000 0.982 233 T HN 0.362 nan 8.240 nan 0.000 0.544 234 R N 3.052 123.675 120.500 0.205 0.000 2.744 234 R HA 0.561 4.893 4.340 -0.014 0.000 0.279 234 R C -3.306 173.118 176.300 0.206 0.000 0.977 234 R CA -2.463 53.756 56.100 0.198 0.000 0.906 234 R CB 1.548 31.906 30.300 0.097 0.000 1.197 234 R HN 0.280 nan 8.270 nan 0.000 0.463 235 P HA 0.086 nan 4.420 nan 0.000 0.280 235 P C 0.012 177.194 177.300 -0.196 0.000 1.244 235 P CA -0.125 62.789 63.100 -0.311 0.000 0.784 235 P CB 1.698 33.231 31.700 -0.279 0.000 0.913 236 A N 3.269 125.934 122.820 -0.258 0.000 2.067 236 A HA 0.251 4.563 4.320 -0.014 0.000 0.217 236 A C 1.668 179.180 177.584 -0.121 0.000 1.156 236 A CA 1.434 53.394 52.037 -0.129 0.000 0.683 236 A CB -1.231 17.696 19.000 -0.121 0.000 0.808 236 A HN 0.703 nan 8.150 nan 0.000 0.455 237 G N -0.259 108.434 108.800 -0.180 0.000 2.179 237 G HA2 -0.219 3.733 3.960 -0.014 0.000 0.220 237 G HA3 -0.219 3.733 3.960 -0.014 0.000 0.220 237 G C 0.161 174.983 174.900 -0.130 0.000 0.990 237 G CA 0.739 45.759 45.100 -0.134 0.000 0.646 237 G HN 0.865 nan 8.290 nan 0.000 0.517 238 D N -0.687 119.622 120.400 -0.151 0.000 2.538 238 D HA 0.466 5.098 4.640 -0.014 0.000 0.231 238 D C 1.591 177.801 176.300 -0.150 0.000 1.229 238 D CA 0.430 54.356 54.000 -0.124 0.000 0.828 238 D CB -0.205 40.540 40.800 -0.093 0.000 1.035 238 D HN 1.495 nan 8.370 nan 0.000 0.495 239 G N 0.035 108.708 108.800 -0.211 0.000 2.234 239 G HA2 -0.257 3.695 3.960 -0.014 0.000 0.235 239 G HA3 -0.257 3.695 3.960 -0.014 0.000 0.235 239 G C 0.527 175.278 174.900 -0.248 0.000 0.997 239 G CA 0.391 45.359 45.100 -0.220 0.000 0.623 239 G HN 0.850 nan 8.290 nan 0.000 0.514 240 T N -1.419 112.965 114.554 -0.284 0.000 2.937 240 T HA 0.813 5.155 4.350 -0.014 0.000 0.283 240 T C -0.143 174.200 174.700 -0.594 0.000 1.012 240 T CA -0.766 61.197 62.100 -0.227 0.000 0.997 240 T CB 2.208 71.010 68.868 -0.110 0.000 1.136 240 T HN 0.384 nan 8.240 nan 0.000 0.551 241 F N -0.274 119.394 119.950 -0.470 0.000 2.618 241 F HA 0.650 5.169 4.527 -0.013 0.000 0.332 241 F C 0.456 175.735 175.800 -0.868 0.000 1.061 241 F CA -0.951 56.659 58.000 -0.650 0.000 0.974 241 F CB 2.248 40.835 39.000 -0.689 0.000 1.310 241 F HN 0.585 nan 8.300 nan 0.000 0.491 242 Q N 0.734 120.454 119.800 -0.134 0.000 2.456 242 Q HA 0.656 4.988 4.340 -0.014 0.000 0.283 242 Q C -1.495 174.746 176.000 0.401 0.000 1.084 242 Q CA -1.320 54.616 55.803 0.222 0.000 0.801 242 Q CB 3.781 32.682 28.738 0.273 0.000 1.434 242 Q HN 0.520 nan 8.270 nan 0.000 0.419 243 K N 1.202 121.884 120.400 0.470 0.000 2.622 243 K HA 0.419 4.730 4.320 -0.014 0.000 0.273 243 K C -2.099 174.604 176.600 0.172 0.000 0.957 243 K CA -0.572 55.842 56.287 0.210 0.000 0.861 243 K CB 1.750 34.392 32.500 0.236 0.000 1.405 243 K HN 0.772 nan 8.250 nan 0.000 0.406 244 W N 1.040 122.267 121.300 -0.122 0.000 3.118 244 W HA 0.821 5.473 4.660 -0.014 0.000 0.328 244 W C -1.945 174.469 176.519 -0.176 0.000 1.239 244 W CA -1.069 56.094 57.345 -0.304 0.000 1.176 244 W CB 1.414 30.321 29.460 -0.922 0.000 1.433 244 W HN 0.691 nan 8.180 nan 0.000 0.562 245 A N 2.142 125.227 122.820 0.442 0.000 2.422 245 A HA 0.764 5.076 4.320 -0.014 0.000 0.302 245 A C -0.781 177.187 177.584 0.641 0.000 1.041 245 A CA -0.488 51.837 52.037 0.480 0.000 0.708 245 A CB 1.682 20.865 19.000 0.305 0.000 1.257 245 A HN 0.908 nan 8.150 nan 0.000 0.414 246 S N 0.311 116.306 115.700 0.491 0.000 2.599 246 S HA 0.875 5.337 4.470 -0.014 0.000 0.287 246 S C -0.465 174.070 174.600 -0.108 0.000 1.105 246 S CA -0.143 58.147 58.200 0.149 0.000 0.899 246 S CB 1.337 64.498 63.200 -0.064 0.000 1.100 246 S HN 2.162 nan 8.310 nan 0.000 0.482 247 V N -1.178 118.444 119.914 -0.486 0.000 3.007 247 V HA 0.870 4.982 4.120 -0.014 0.000 0.311 247 V C -0.987 174.808 176.094 -0.498 0.000 1.120 247 V CA -0.876 61.129 62.300 -0.492 0.000 0.980 247 V CB 1.489 32.895 31.823 -0.694 0.000 1.033 247 V HN 0.825 nan 8.190 nan 0.000 0.429 248 V N 4.288 123.984 119.914 -0.362 0.000 2.407 248 V HA 0.720 4.832 4.120 -0.014 0.000 0.278 248 V C 0.248 176.106 176.094 -0.393 0.000 1.037 248 V CA 0.253 62.351 62.300 -0.338 0.000 0.900 248 V CB 1.326 33.023 31.823 -0.210 0.000 0.983 248 V HN 1.234 nan 8.190 nan 0.000 0.459 249 V N 3.823 123.462 119.914 -0.458 0.000 3.102 249 V HA 0.780 4.892 4.120 -0.014 0.000 0.312 249 V C -2.930 173.014 176.094 -0.250 0.000 1.135 249 V CA -3.017 59.008 62.300 -0.457 0.000 1.022 249 V CB 2.223 33.506 31.823 -0.900 0.000 1.056 249 V HN 0.628 nan 8.190 nan 0.000 0.436 250 P HA 0.259 nan 4.420 nan 0.000 0.271 250 P C -0.478 176.787 177.300 -0.060 0.000 1.216 250 P CA -0.206 62.847 63.100 -0.079 0.000 0.776 250 P CB 0.401 32.073 31.700 -0.048 0.000 0.881 251 L N 3.271 124.467 121.223 -0.045 0.000 2.540 251 L HA 0.264 4.596 4.340 -0.014 0.000 0.276 251 L C 1.368 178.258 176.870 0.033 0.000 1.212 251 L CA 1.905 56.744 54.840 -0.002 0.000 0.893 251 L CB -1.128 40.933 42.059 0.002 0.000 1.138 251 L HN 0.783 nan 8.230 nan 0.000 0.491 252 G N 3.226 112.078 108.800 0.087 0.000 2.195 252 G HA2 -0.244 3.708 3.960 -0.014 0.000 0.246 252 G HA3 -0.244 3.708 3.960 -0.014 0.000 0.246 252 G C 0.825 175.816 174.900 0.151 0.000 0.984 252 G CA 0.314 45.482 45.100 0.114 0.000 0.633 252 G HN 0.561 nan 8.290 nan 0.000 0.525 253 K N 0.292 120.771 120.400 0.131 0.000 2.414 253 K HA 0.316 4.628 4.320 -0.014 0.000 0.204 253 K C 1.584 178.454 176.600 0.449 0.000 1.026 253 K CA 0.371 56.761 56.287 0.172 0.000 1.108 253 K CB 0.536 32.995 32.500 -0.068 0.000 0.855 253 K HN 0.436 nan 8.250 nan 0.000 0.517 254 E N 0.949 121.365 120.200 0.360 0.000 2.147 254 E HA -0.187 4.155 4.350 -0.014 0.000 0.199 254 E C 1.366 178.283 176.600 0.529 0.000 1.005 254 E CA 1.197 57.836 56.400 0.397 0.000 0.810 254 E CB 0.079 30.037 29.700 0.430 0.000 0.736 254 E HN 0.124 nan 8.360 nan 0.000 0.460 255 Q N -0.744 119.346 119.800 0.484 0.000 2.515 255 Q HA -0.058 4.274 4.340 -0.014 0.000 0.212 255 Q C 0.672 176.813 176.000 0.235 0.000 0.970 255 Q CA 0.717 56.713 55.803 0.321 0.000 0.941 255 Q CB 0.073 28.909 28.738 0.164 0.000 0.998 255 Q HN 0.514 nan 8.270 nan 0.000 0.518 256 Y N -1.554 118.864 120.300 0.197 0.000 2.457 256 Y HA 0.094 4.636 4.550 -0.014 0.000 0.263 256 Y C -0.085 175.711 175.900 -0.173 0.000 1.164 256 Y CA -0.345 57.744 58.100 -0.020 0.000 1.274 256 Y CB 0.348 38.718 38.460 -0.150 0.000 1.097 256 Y HN -0.033 nan 8.280 nan 0.000 0.523 257 Y N -0.715 119.782 120.300 0.328 0.000 2.409 257 Y HA 0.571 5.113 4.550 -0.013 0.000 0.339 257 Y C 0.250 176.449 175.900 0.497 0.000 1.033 257 Y CA -1.317 57.009 58.100 0.377 0.000 1.094 257 Y CB 1.700 40.306 38.460 0.243 0.000 1.210 257 Y HN -0.310 nan 8.280 nan 0.000 0.456 258 T N 1.925 116.864 114.554 0.642 0.000 2.886 258 T HA 0.337 4.679 4.350 -0.014 0.000 0.292 258 T C -1.205 173.570 174.700 0.124 0.000 1.012 258 T CA -0.605 61.701 62.100 0.343 0.000 0.982 258 T CB 1.194 70.173 68.868 0.185 0.000 1.018 258 T HN 0.797 nan 8.240 nan 0.000 0.451 259 c N 4.545 122.874 118.600 -0.452 0.000 2.358 259 c HA 0.607 5.168 4.570 -0.014 0.000 0.342 259 c C -0.436 173.320 174.090 -0.557 0.000 1.234 259 c CA -0.400 55.408 56.329 -0.868 0.000 1.969 259 c CB -0.489 41.238 42.510 -1.305 0.000 2.346 259 c HN 0.912 nan 8.230 nan 0.000 0.525 260 H N 3.634 122.478 119.070 -0.377 0.000 2.538 260 H HA 0.542 5.090 4.556 -0.014 0.000 0.353 260 H C -0.954 174.101 175.328 -0.455 0.000 1.109 260 H CA -0.395 55.425 56.048 -0.380 0.000 1.192 260 H CB 2.007 31.592 29.762 -0.296 0.000 1.555 260 H HN 0.515 nan 8.280 nan 0.000 0.518 261 V N 4.460 124.100 119.914 -0.457 0.000 2.444 261 V HA 0.199 4.311 4.120 -0.014 0.000 0.294 261 V C -1.012 174.813 176.094 -0.448 0.000 1.022 261 V CA -0.789 61.301 62.300 -0.349 0.000 0.850 261 V CB 0.887 32.576 31.823 -0.223 0.000 0.992 261 V HN 0.597 nan 8.190 nan 0.000 0.426 262 Y N 3.769 124.047 120.300 -0.036 0.000 2.334 262 Y HA 0.722 5.264 4.550 -0.014 0.000 0.336 262 Y C -0.011 175.888 175.900 -0.001 0.000 0.960 262 Y CA -0.441 57.650 58.100 -0.016 0.000 1.164 262 Y CB 1.433 39.877 38.460 -0.026 0.000 1.155 262 Y HN 0.789 nan 8.280 nan 0.000 0.478 263 H N 1.389 120.471 119.070 0.019 0.000 2.996 263 H HA 0.182 4.729 4.556 -0.014 0.000 0.368 263 H C 0.462 175.796 175.328 0.010 0.000 1.185 263 H CA -0.868 55.162 56.048 -0.030 0.000 1.160 263 H CB 1.763 31.469 29.762 -0.093 0.000 1.820 263 H HN 0.690 nan 8.280 nan 0.000 0.547 264 Q N 2.053 121.554 119.800 -0.499 0.000 2.291 264 Q HA -0.031 4.301 4.340 -0.014 0.000 0.206 264 Q C 1.044 177.003 176.000 -0.069 0.000 0.976 264 Q CA 1.475 57.125 55.803 -0.254 0.000 0.875 264 Q CB 0.085 28.645 28.738 -0.297 0.000 0.927 264 Q HN 0.717 nan 8.270 nan 0.000 0.450 265 G N 1.099 109.963 108.800 0.107 0.000 2.880 265 G HA2 0.155 4.107 3.960 -0.014 0.000 0.209 265 G HA3 0.155 4.107 3.960 -0.014 0.000 0.209 265 G C 0.403 175.408 174.900 0.175 0.000 1.157 265 G CA -0.362 44.880 45.100 0.236 0.000 0.779 265 G HN 0.159 nan 8.290 nan 0.000 0.539 266 L N 1.789 123.105 121.223 0.155 0.000 2.290 266 L HA 0.236 4.568 4.340 -0.014 0.000 0.284 266 L C -0.678 176.228 176.870 0.060 0.000 1.078 266 L CA -1.677 53.219 54.840 0.093 0.000 0.815 266 L CB 1.754 43.857 42.059 0.074 0.000 1.162 266 L HN -0.013 nan 8.230 nan 0.000 0.435 267 P HA -0.146 nan 4.420 nan 0.000 0.219 267 P C -0.206 177.113 177.300 0.032 0.000 1.146 267 P CA 1.203 64.324 63.100 0.035 0.000 0.808 267 P CB 0.284 32.002 31.700 0.029 0.000 0.779 268 E N -1.315 118.902 120.200 0.028 0.000 2.392 268 E HA 0.524 4.866 4.350 -0.014 0.000 0.279 268 E C -3.254 173.347 176.600 0.001 0.000 0.964 268 E CA -2.761 53.654 56.400 0.024 0.000 0.777 268 E CB 0.848 30.558 29.700 0.016 0.000 1.249 268 E HN -0.236 nan 8.360 nan 0.000 0.449 269 P HA 0.019 nan 4.420 nan 0.000 0.267 269 P C -0.634 176.568 177.300 -0.164 0.000 1.200 269 P CA 0.045 63.060 63.100 -0.141 0.000 0.772 269 P CB 0.424 31.995 31.700 -0.215 0.000 0.855 270 L N 2.234 123.323 121.223 -0.223 0.000 2.371 270 L HA 0.350 4.682 4.340 -0.014 0.000 0.272 270 L C 0.530 177.223 176.870 -0.294 0.000 1.124 270 L CA 0.241 54.965 54.840 -0.194 0.000 0.816 270 L CB 0.720 42.685 42.059 -0.155 0.000 1.129 270 L HN 0.329 nan 8.230 nan 0.000 0.448 271 T N 4.269 118.663 114.554 -0.267 0.000 2.879 271 T HA 0.697 5.039 4.350 -0.014 0.000 0.290 271 T C -0.883 173.666 174.700 -0.252 0.000 0.993 271 T CA -0.462 61.399 62.100 -0.398 0.000 0.975 271 T CB 1.514 70.181 68.868 -0.335 0.000 0.981 271 T HN 0.303 nan 8.240 nan 0.000 0.439 272 L N 0.950 122.016 121.223 -0.261 0.000 2.600 272 L HA 0.866 5.198 4.340 -0.014 0.000 0.257 272 L C -0.724 176.124 176.870 -0.036 0.000 1.048 272 L CA -1.306 53.466 54.840 -0.114 0.000 0.869 272 L CB 1.329 43.350 42.059 -0.064 0.000 1.482 272 L HN 0.485 nan 8.230 nan 0.000 0.408 273 R N -0.583 119.967 120.500 0.084 0.000 2.817 273 R HA 0.427 4.759 4.340 -0.014 0.000 0.268 273 R C -1.636 174.855 176.300 0.318 0.000 1.027 273 R CA -0.686 55.562 56.100 0.248 0.000 0.928 273 R CB 1.988 32.418 30.300 0.216 0.000 1.228 273 R HN 0.875 nan 8.270 nan 0.000 0.469 274 W N 3.827 125.274 121.300 0.244 0.000 2.264 274 W HA 0.007 4.659 4.660 -0.014 0.000 0.331 274 W C -0.799 175.799 176.519 0.131 0.000 1.364 274 W CA 0.382 57.848 57.345 0.202 0.000 1.253 274 W CB 0.781 30.378 29.460 0.229 0.000 1.215 274 W HN 0.486 nan 8.180 nan 0.000 0.561 275 E N 7.698 127.461 120.200 -0.728 0.000 2.207 275 E HA 0.270 4.611 4.350 -0.014 0.000 0.250 275 E C -2.682 173.107 176.600 -1.352 0.000 0.890 275 E CA -2.441 53.475 56.400 -0.807 0.000 0.749 275 E CB 0.885 30.369 29.700 -0.359 0.000 1.193 275 E HN 0.249 nan 8.360 nan 0.000 0.423 276 P HA 0.126 nan 4.420 nan 0.000 0.266 276 P C -1.889 175.151 177.300 -0.433 0.000 1.215 276 P CA -0.730 61.868 63.100 -0.836 0.000 0.763 276 P CB -0.073 31.417 31.700 -0.349 0.000 0.806 277 P HA 0.024 nan 4.420 nan 0.000 0.267 277 P C -1.601 175.630 177.300 -0.115 0.000 1.195 277 P CA -0.480 62.524 63.100 -0.160 0.000 0.773 277 P CB -0.788 30.869 31.700 -0.073 0.000 0.837 278 P HA 0.000 nan 4.420 nan 0.000 0.216 278 P CA 0.000 63.060 63.100 -0.066 0.000 0.800 278 P CB 0.000 31.667 31.700 -0.056 0.000 0.726