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 1wbz_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 TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.790 174.900 -0.183 0.000 0.946 1 G CA 0.000 45.045 45.100 -0.092 0.000 0.502 2 P HA 0.424 nan 4.420 nan 0.000 0.274 2 P C -1.091 175.918 177.300 -0.486 0.000 1.256 2 P CA 0.117 63.106 63.100 -0.185 0.000 0.795 2 P CB 1.002 32.647 31.700 -0.091 0.000 1.038 3 H N -1.692 117.391 119.070 0.022 0.000 3.008 3 H HA 0.469 5.025 4.556 0.000 0.000 0.354 3 H C -0.519 174.845 175.328 0.059 0.000 1.252 3 H CA -0.508 55.561 56.048 0.034 0.000 1.117 3 H CB 2.065 31.838 29.762 0.018 0.000 1.857 3 H HN 0.542 nan 8.280 nan 0.000 0.547 4 S N 1.003 116.831 115.700 0.214 0.000 2.564 4 S HA 0.567 5.037 4.470 0.000 0.000 0.274 4 S C -1.509 173.212 174.600 0.202 0.000 1.124 4 S CA -0.877 57.441 58.200 0.197 0.000 0.869 4 S CB 2.436 65.764 63.200 0.213 0.000 1.105 4 S HN 0.381 nan 8.310 nan 0.000 0.472 5 L N 1.719 123.071 121.223 0.214 0.000 2.376 5 L HA 0.754 5.094 4.340 0.000 0.000 0.275 5 L C -0.883 176.153 176.870 0.277 0.000 0.987 5 L CA -0.269 54.709 54.840 0.230 0.000 0.828 5 L CB 1.451 43.681 42.059 0.285 0.000 1.249 5 L HN 0.921 nan 8.230 nan 0.000 0.409 6 R N 4.061 124.715 120.500 0.256 0.000 2.673 6 R HA 0.579 4.919 4.340 0.000 0.000 0.281 6 R C -1.792 174.650 176.300 0.237 0.000 0.991 6 R CA -0.640 55.700 56.100 0.401 0.000 0.896 6 R CB 2.140 32.795 30.300 0.591 0.000 1.201 6 R HN 0.481 nan 8.270 nan 0.000 0.457 7 Y N 1.606 122.260 120.300 0.589 0.000 2.341 7 Y HA 0.432 4.983 4.550 0.000 0.000 0.338 7 Y C -0.687 175.527 175.900 0.524 0.000 0.965 7 Y CA -0.713 57.707 58.100 0.532 0.000 1.108 7 Y CB 1.249 39.916 38.460 0.345 0.000 1.180 7 Y HN 0.385 nan 8.280 nan 0.000 0.458 8 F N 3.079 123.240 119.950 0.353 0.000 2.385 8 F HA 0.539 5.066 4.527 0.000 0.000 0.360 8 F C -0.271 175.595 175.800 0.111 0.000 1.122 8 F CA -1.278 56.854 58.000 0.220 0.000 1.090 8 F CB 0.973 40.124 39.000 0.251 0.000 1.150 8 F HN 0.078 nan 8.300 nan 0.000 0.472 9 V N 2.879 122.868 119.914 0.126 0.000 2.513 9 V HA 0.609 4.729 4.120 0.000 0.000 0.299 9 V C -0.223 175.800 176.094 -0.119 0.000 1.035 9 V CA -0.557 61.685 62.300 -0.097 0.000 0.889 9 V CB 2.177 33.907 31.823 -0.155 0.000 0.988 9 V HN 0.742 nan 8.190 nan 0.000 0.440 10 T N 3.706 118.116 114.554 -0.239 0.000 2.841 10 T HA 0.738 5.089 4.350 0.000 0.000 0.285 10 T C -0.377 174.195 174.700 -0.214 0.000 0.991 10 T CA -0.375 61.643 62.100 -0.137 0.000 0.966 10 T CB 1.662 70.494 68.868 -0.059 0.000 0.962 10 T HN 0.918 nan 8.240 nan 0.000 0.438 11 A N 2.773 125.578 122.820 -0.024 0.000 2.330 11 A HA 0.795 5.115 4.320 0.000 0.000 0.313 11 A C -0.757 176.917 177.584 0.149 0.000 1.124 11 A CA -0.664 51.440 52.037 0.111 0.000 0.774 11 A CB 0.939 20.138 19.000 0.332 0.000 1.198 11 A HN 0.683 nan 8.150 nan 0.000 0.465 12 V N 2.813 122.798 119.914 0.117 0.000 2.443 12 V HA 0.462 4.582 4.120 0.000 0.000 0.293 12 V C 0.433 176.586 176.094 0.099 0.000 1.021 12 V CA -0.491 61.864 62.300 0.090 0.000 0.848 12 V CB 1.481 33.328 31.823 0.041 0.000 0.998 12 V HN 1.054 nan 8.190 nan 0.000 0.424 13 S N 4.991 120.758 115.700 0.112 0.000 2.584 13 S HA 0.608 5.078 4.470 0.000 0.000 0.273 13 S C 0.010 174.644 174.600 0.056 0.000 1.311 13 S CA -0.720 57.542 58.200 0.103 0.000 1.034 13 S CB 0.876 64.162 63.200 0.144 0.000 0.939 13 S HN 0.737 nan 8.310 nan 0.000 0.513 14 R N 1.389 121.918 120.500 0.048 0.000 2.653 14 R HA 0.292 4.632 4.340 0.000 0.000 0.269 14 R C -3.089 173.227 176.300 0.026 0.000 1.603 14 R CA -1.474 54.640 56.100 0.024 0.000 1.671 14 R CB 0.798 31.110 30.300 0.020 0.000 1.300 14 R HN 0.457 nan 8.270 nan 0.000 0.668 15 P HA 0.009 nan 4.420 nan 0.000 0.263 15 P C 0.935 178.247 177.300 0.019 0.000 1.195 15 P CA 1.010 64.129 63.100 0.031 0.000 0.762 15 P CB 0.890 32.613 31.700 0.038 0.000 0.799 16 G N 2.611 111.422 108.800 0.019 0.000 2.212 16 G HA2 -0.286 3.674 3.960 0.000 0.000 0.266 16 G HA3 -0.286 3.674 3.960 0.000 0.000 0.266 16 G C 0.515 175.420 174.900 0.009 0.000 0.978 16 G CA 0.273 45.381 45.100 0.013 0.000 0.632 16 G HN 0.513 nan 8.290 nan 0.000 0.537 17 L N 0.065 121.294 121.223 0.010 0.000 2.766 17 L HA 0.587 4.927 4.340 0.000 0.000 0.242 17 L C 1.317 178.193 176.870 0.010 0.000 1.136 17 L CA 0.366 55.210 54.840 0.006 0.000 0.933 17 L CB 0.317 42.377 42.059 0.002 0.000 1.241 17 L HN 0.989 nan 8.230 nan 0.000 0.522 18 G N -0.245 108.564 108.800 0.016 0.000 2.334 18 G HA2 -0.061 3.899 3.960 0.000 0.000 0.315 18 G HA3 -0.061 3.899 3.960 0.000 0.000 0.315 18 G C -1.231 173.687 174.900 0.030 0.000 1.284 18 G CA -0.941 44.171 45.100 0.019 0.000 0.985 18 G HN -0.123 nan 8.290 nan 0.000 0.504 19 E N 0.686 120.906 120.200 0.035 0.000 2.392 19 E HA 0.391 4.741 4.350 0.000 0.000 0.259 19 E C -2.036 174.602 176.600 0.063 0.000 1.108 19 E CA -1.182 55.247 56.400 0.049 0.000 0.916 19 E CB 0.263 29.993 29.700 0.050 0.000 0.989 19 E HN 0.218 nan 8.360 nan 0.000 0.432 20 P HA -0.006 nan 4.420 nan 0.000 0.265 20 P C -0.208 177.163 177.300 0.119 0.000 1.187 20 P CA 0.384 63.549 63.100 0.108 0.000 0.766 20 P CB 0.432 32.217 31.700 0.142 0.000 0.820 21 R N 2.968 123.530 120.500 0.104 0.000 2.254 21 R HA 0.294 4.634 4.340 0.000 0.000 0.318 21 R C -1.208 175.179 176.300 0.145 0.000 1.031 21 R CA -0.529 55.630 56.100 0.098 0.000 0.905 21 R CB 0.163 30.486 30.300 0.038 0.000 1.050 21 R HN 0.462 nan 8.270 nan 0.000 0.456 22 Y N 5.128 125.461 120.300 0.056 0.000 2.335 22 Y HA 0.382 4.932 4.550 0.000 0.000 0.338 22 Y C -0.911 175.048 175.900 0.097 0.000 0.977 22 Y CA -0.765 57.368 58.100 0.056 0.000 1.114 22 Y CB 1.385 39.901 38.460 0.095 0.000 1.182 22 Y HN 0.628 nan 8.280 nan 0.000 0.463 23 M N 6.016 125.306 119.600 -0.516 0.000 2.393 23 M HA 0.416 4.897 4.480 0.000 0.000 0.299 23 M C -1.876 174.158 176.300 -0.443 0.000 1.103 23 M CA -0.353 54.764 55.300 -0.304 0.000 0.910 23 M CB 1.677 34.172 32.600 -0.175 0.000 1.659 23 M HN 0.797 nan 8.290 nan 0.000 0.445 24 E N 3.775 123.878 120.200 -0.161 0.000 2.263 24 E HA 0.627 4.977 4.350 0.000 0.000 0.268 24 E C -2.088 174.508 176.600 -0.006 0.000 0.884 24 E CA -0.730 55.636 56.400 -0.056 0.000 0.766 24 E CB 2.046 31.794 29.700 0.080 0.000 1.196 24 E HN 0.567 nan 8.360 nan 0.000 0.416 25 V N 3.019 122.984 119.914 0.085 0.000 2.577 25 V HA 0.650 4.770 4.120 0.000 0.000 0.303 25 V C 0.302 176.414 176.094 0.030 0.000 1.042 25 V CA -0.660 61.606 62.300 -0.056 0.000 0.872 25 V CB 1.776 33.531 31.823 -0.114 0.000 0.998 25 V HN 0.735 nan 8.190 nan 0.000 0.423 26 G N 2.980 111.653 108.800 -0.211 0.000 2.388 26 G HA2 0.674 4.634 3.960 0.000 0.000 0.330 26 G HA3 0.674 4.634 3.960 0.000 0.000 0.330 26 G C -1.673 173.088 174.900 -0.232 0.000 1.142 26 G CA -0.336 44.608 45.100 -0.260 0.000 0.908 26 G HN 0.498 nan 8.290 nan 0.000 0.473 27 Y N 0.663 121.093 120.300 0.216 0.000 2.406 27 Y HA 0.448 4.998 4.550 0.000 0.000 0.340 27 Y C -0.065 175.941 175.900 0.176 0.000 0.975 27 Y CA -0.886 57.374 58.100 0.268 0.000 1.056 27 Y CB 2.610 41.106 38.460 0.060 0.000 1.210 27 Y HN 0.348 nan 8.280 nan 0.000 0.448 28 V N 4.319 124.349 119.914 0.194 0.000 2.394 28 V HA 0.307 4.428 4.120 0.000 0.000 0.282 28 V C -0.157 176.055 176.094 0.197 0.000 1.031 28 V CA -0.507 61.829 62.300 0.060 0.000 0.881 28 V CB 0.980 32.729 31.823 -0.123 0.000 0.982 28 V HN 0.968 nan 8.190 nan 0.000 0.451 29 D N 3.039 123.555 120.400 0.193 0.000 3.845 29 D HA -0.226 4.414 4.640 0.000 0.000 0.144 29 D C 0.408 176.807 176.300 0.164 0.000 0.889 29 D CA 1.721 55.827 54.000 0.177 0.000 1.096 29 D CB -0.413 40.501 40.800 0.190 0.000 0.515 29 D HN 0.756 nan 8.370 nan 0.000 0.525 30 D N 0.519 121.008 120.400 0.150 0.000 2.891 30 D HA 0.223 4.863 4.640 0.000 0.000 0.312 30 D C -0.619 175.833 176.300 0.254 0.000 1.354 30 D CA 0.189 54.259 54.000 0.116 0.000 0.838 30 D CB 0.398 41.191 40.800 -0.011 0.000 1.117 30 D HN 0.009 nan 8.370 nan 0.000 0.473 31 T N 0.755 115.531 114.554 0.369 0.000 2.791 31 T HA 0.134 4.484 4.350 0.000 0.000 0.288 31 T C 0.100 175.027 174.700 0.378 0.000 0.999 31 T CA -0.568 61.770 62.100 0.397 0.000 0.952 31 T CB 2.373 71.468 68.868 0.378 0.000 0.938 31 T HN 0.059 nan 8.240 nan 0.000 0.444 32 E N 2.718 123.037 120.200 0.198 0.000 2.480 32 E HA 0.068 4.418 4.350 0.000 0.000 0.258 32 E C -0.010 176.581 176.600 -0.014 0.000 0.984 32 E CA 0.059 56.314 56.400 -0.242 0.000 0.930 32 E CB 0.257 29.755 29.700 -0.336 0.000 0.936 32 E HN 0.694 nan 8.360 nan 0.000 0.466 33 F N 3.904 123.690 119.950 -0.275 0.000 2.834 33 F HA 0.251 4.778 4.527 0.000 0.000 0.332 33 F C -0.668 174.982 175.800 -0.249 0.000 1.056 33 F CA -0.150 57.669 58.000 -0.302 0.000 1.178 33 F CB 0.218 39.044 39.000 -0.291 0.000 1.037 33 F HN 0.157 nan 8.300 nan 0.000 0.580 34 V N -0.464 118.936 119.914 -0.857 0.000 3.188 34 V HA 0.771 4.891 4.120 0.000 0.000 0.305 34 V C -1.088 174.699 176.094 -0.511 0.000 1.232 34 V CA -1.224 60.715 62.300 -0.603 0.000 1.043 34 V CB 1.901 33.416 31.823 -0.513 0.000 1.068 34 V HN 0.459 nan 8.190 nan 0.000 0.439 35 R N 1.408 121.607 120.500 -0.501 0.000 2.561 35 R HA 0.666 5.006 4.340 0.000 0.000 0.266 35 R C -2.583 173.443 176.300 -0.456 0.000 1.091 35 R CA -0.501 55.343 56.100 -0.426 0.000 0.927 35 R CB 2.215 32.331 30.300 -0.307 0.000 1.240 35 R HN 0.943 nan 8.270 nan 0.000 0.449 36 F N 3.178 122.819 119.950 -0.514 0.000 2.529 36 F HA 0.492 5.019 4.527 0.000 0.000 0.320 36 F C -1.351 174.357 175.800 -0.154 0.000 1.118 36 F CA -0.517 57.302 58.000 -0.302 0.000 0.915 36 F CB 1.907 40.806 39.000 -0.168 0.000 1.161 36 F HN 0.500 nan 8.300 nan 0.000 0.445 37 D N 2.807 122.764 120.400 -0.738 0.000 2.620 37 D HA 0.165 4.805 4.640 0.000 0.000 0.252 37 D C 0.395 176.271 176.300 -0.708 0.000 1.207 37 D CA -0.170 53.530 54.000 -0.501 0.000 0.884 37 D CB 2.023 42.639 40.800 -0.307 0.000 1.262 37 D HN 0.519 nan 8.370 nan 0.000 0.552 38 S N 2.294 117.773 115.700 -0.370 0.000 2.547 38 S HA -0.119 4.352 4.470 0.000 0.000 0.235 38 S C 0.964 175.490 174.600 -0.124 0.000 0.980 38 S CA 0.603 58.702 58.200 -0.169 0.000 0.941 38 S CB 0.092 63.408 63.200 0.193 0.000 0.763 38 S HN 0.348 nan 8.310 nan 0.000 0.532 39 D N 1.821 122.138 120.400 -0.139 0.000 2.348 39 D HA 0.411 5.051 4.640 0.000 0.000 0.211 39 D C 0.901 177.135 176.300 -0.109 0.000 0.998 39 D CA 0.521 54.465 54.000 -0.094 0.000 0.873 39 D CB 0.111 40.866 40.800 -0.075 0.000 0.925 39 D HN 0.617 nan 8.370 nan 0.000 0.524 40 A N 0.331 123.055 122.820 -0.161 0.000 2.366 40 A HA 0.197 4.517 4.320 0.000 0.000 0.249 40 A C 0.673 178.195 177.584 -0.103 0.000 1.084 40 A CA -0.165 51.791 52.037 -0.135 0.000 0.794 40 A CB 0.551 19.447 19.000 -0.173 0.000 1.034 40 A HN -0.035 nan 8.150 nan 0.000 0.491 41 E N 0.584 120.741 120.200 -0.071 0.000 2.250 41 E HA 0.079 4.429 4.350 0.000 0.000 0.269 41 E C -0.140 176.435 176.600 -0.041 0.000 1.018 41 E CA -0.491 55.881 56.400 -0.045 0.000 0.873 41 E CB 0.685 30.368 29.700 -0.028 0.000 1.134 41 E HN 0.821 nan 8.360 nan 0.000 0.403 42 N N 2.293 120.983 118.700 -0.016 0.000 2.678 42 N HA -0.132 4.608 4.740 0.000 0.000 0.268 42 N C -2.236 173.268 175.510 -0.011 0.000 1.010 42 N CA -0.415 52.636 53.050 0.003 0.000 0.784 42 N CB -0.238 38.251 38.487 0.003 0.000 0.905 42 N HN 0.173 nan 8.380 nan 0.000 0.552 43 P HA 0.096 nan 4.420 nan 0.000 0.268 43 P C -0.402 176.930 177.300 0.054 0.000 1.205 43 P CA 0.493 63.514 63.100 -0.133 0.000 0.771 43 P CB 0.797 32.318 31.700 -0.298 0.000 0.858 44 R N 1.774 122.283 120.500 0.016 0.000 2.673 44 R HA 0.373 4.713 4.340 0.000 0.000 0.281 44 R C -1.094 175.390 176.300 0.307 0.000 0.991 44 R CA -0.828 55.393 56.100 0.202 0.000 0.896 44 R CB 1.085 31.423 30.300 0.063 0.000 1.201 44 R HN 0.342 nan 8.270 nan 0.000 0.457 45 Y N 2.296 122.813 120.300 0.361 0.000 2.526 45 Y HA 0.105 4.656 4.550 0.000 0.000 0.330 45 Y C -0.121 175.874 175.900 0.158 0.000 1.156 45 Y CA 1.111 59.415 58.100 0.340 0.000 1.419 45 Y CB 0.761 39.408 38.460 0.311 0.000 1.250 45 Y HN 0.394 nan 8.280 nan 0.000 0.540 46 E N 6.950 127.125 120.200 -0.042 0.000 2.293 46 E HA 0.291 4.641 4.350 0.000 0.000 0.270 46 E C -2.796 173.601 176.600 -0.339 0.000 0.879 46 E CA -2.205 53.994 56.400 -0.335 0.000 0.756 46 E CB 1.976 31.506 29.700 -0.284 0.000 1.208 46 E HN 0.342 nan 8.360 nan 0.000 0.428 47 P HA 0.211 nan 4.420 nan 0.000 0.275 47 P C 0.072 177.219 177.300 -0.255 0.000 1.227 47 P CA -0.332 62.622 63.100 -0.244 0.000 0.781 47 P CB 1.059 32.605 31.700 -0.257 0.000 0.906 48 R N 0.893 121.243 120.500 -0.250 0.000 2.509 48 R HA 0.432 4.772 4.340 0.000 0.000 0.297 48 R C 0.234 176.391 176.300 -0.238 0.000 0.951 48 R CA -0.221 55.737 56.100 -0.236 0.000 1.103 48 R CB 0.616 30.770 30.300 -0.242 0.000 1.283 48 R HN 0.507 nan 8.270 nan 0.000 0.534 49 A N 0.582 123.185 122.820 -0.361 0.000 2.356 49 A HA 0.511 4.831 4.320 0.000 0.000 0.310 49 A C 0.699 178.018 177.584 -0.441 0.000 1.075 49 A CA -0.603 51.136 52.037 -0.496 0.000 0.746 49 A CB 1.832 20.183 19.000 -1.081 0.000 1.221 49 A HN -0.017 nan 8.150 nan 0.000 0.443 50 R N 1.629 122.005 120.500 -0.207 0.000 2.117 50 R HA -0.155 4.186 4.340 0.000 0.000 0.243 50 R C 1.800 178.121 176.300 0.035 0.000 1.143 50 R CA 2.884 58.949 56.100 -0.059 0.000 0.968 50 R CB -0.223 30.091 30.300 0.025 0.000 0.863 50 R HN 0.951 nan 8.270 nan 0.000 0.444 51 W N -1.861 119.494 121.300 0.092 0.000 2.468 51 W HA -0.131 4.530 4.660 0.000 0.000 0.262 51 W C 0.741 177.350 176.519 0.150 0.000 1.241 51 W CA 0.273 57.680 57.345 0.104 0.000 1.232 51 W CB -0.555 28.958 29.460 0.088 0.000 1.124 51 W HN 0.038 nan 8.180 nan 0.000 0.597 52 M N 1.570 121.134 119.600 -0.060 0.000 2.492 52 M HA -0.054 4.426 4.480 0.000 0.000 0.262 52 M C 1.516 178.018 176.300 0.338 0.000 1.090 52 M CA 1.052 56.424 55.300 0.121 0.000 1.110 52 M CB -0.937 31.663 32.600 -0.000 0.000 1.407 52 M HN 0.148 nan 8.290 nan 0.000 0.470 53 E N -0.108 120.231 120.200 0.232 0.000 2.472 53 E HA -0.170 4.180 4.350 0.000 0.000 0.200 53 E C 1.520 178.276 176.600 0.260 0.000 1.046 53 E CA 0.375 56.921 56.400 0.244 0.000 0.871 53 E CB -0.137 29.622 29.700 0.098 0.000 0.806 53 E HN 0.606 nan 8.360 nan 0.000 0.533 54 Q N 0.342 120.291 119.800 0.248 0.000 2.437 54 Q HA -0.132 4.208 4.340 0.000 0.000 0.210 54 Q C 1.569 177.679 176.000 0.183 0.000 0.972 54 Q CA 0.600 56.526 55.803 0.205 0.000 0.903 54 Q CB 0.213 29.075 28.738 0.207 0.000 0.967 54 Q HN 0.196 nan 8.270 nan 0.000 0.486 55 E N -0.253 120.072 120.200 0.208 0.000 2.086 55 E HA 0.063 4.413 4.350 0.000 0.000 0.190 55 E C 0.809 177.473 176.600 0.106 0.000 0.975 55 E CA 0.975 57.385 56.400 0.017 0.000 0.813 55 E CB 0.256 29.672 29.700 -0.474 0.000 0.768 55 E HN 0.325 nan 8.360 nan 0.000 0.457 56 G N 0.926 109.920 108.800 0.325 0.000 2.675 56 G HA2 -0.142 3.819 3.960 0.000 0.000 0.686 56 G HA3 -0.142 3.819 3.960 0.000 0.000 0.686 56 G C -2.283 172.855 174.900 0.396 0.000 1.215 56 G CA -0.370 44.921 45.100 0.319 0.000 0.777 56 G HN -0.095 nan 8.290 nan 0.000 0.638 57 P HA -0.050 nan 4.420 nan 0.000 0.218 57 P C 1.463 178.926 177.300 0.271 0.000 1.146 57 P CA 1.822 65.128 63.100 0.343 0.000 0.813 57 P CB 0.136 31.960 31.700 0.207 0.000 0.778 58 E N -1.870 118.449 120.200 0.198 0.000 2.076 58 E HA -0.172 4.179 4.350 0.000 0.000 0.190 58 E C 1.919 178.579 176.600 0.100 0.000 0.979 58 E CA 0.802 57.282 56.400 0.134 0.000 0.807 58 E CB -1.346 28.423 29.700 0.116 0.000 0.761 58 E HN 0.313 nan 8.360 nan 0.000 0.454 59 Y N -0.041 120.227 120.300 -0.054 0.000 2.097 59 Y HA -0.275 4.275 4.550 0.000 0.000 0.282 59 Y C 1.637 177.388 175.900 -0.249 0.000 1.152 59 Y CA 1.811 59.777 58.100 -0.223 0.000 1.136 59 Y CB -0.459 37.737 38.460 -0.440 0.000 0.975 59 Y HN 0.070 nan 8.280 nan 0.000 0.498 60 W N 0.286 121.660 121.300 0.125 0.000 2.402 60 W HA -0.102 4.558 4.660 0.000 0.000 0.286 60 W C 2.428 178.926 176.519 -0.034 0.000 1.221 60 W CA 1.047 58.422 57.345 0.051 0.000 1.257 60 W CB -0.269 29.294 29.460 0.171 0.000 1.120 60 W HN 0.153 nan 8.180 nan 0.000 0.551 61 E N 0.985 121.292 120.200 0.178 0.000 2.072 61 E HA -0.167 4.183 4.350 0.000 0.000 0.190 61 E C 2.168 178.751 176.600 -0.028 0.000 0.982 61 E CA 1.256 57.709 56.400 0.089 0.000 0.803 61 E CB -0.277 29.477 29.700 0.089 0.000 0.755 61 E HN 0.082 nan 8.360 nan 0.000 0.453 62 R N 0.059 120.494 120.500 -0.109 0.000 2.092 62 R HA -0.103 4.237 4.340 0.000 0.000 0.231 62 R C 1.713 177.816 176.300 -0.330 0.000 1.119 62 R CA 1.388 57.376 56.100 -0.187 0.000 0.970 62 R CB 0.005 30.196 30.300 -0.181 0.000 0.864 62 R HN 0.141 nan 8.270 nan 0.000 0.440 63 E N -0.271 119.627 120.200 -0.504 0.000 2.107 63 E HA -0.091 4.259 4.350 0.000 0.000 0.191 63 E C 1.922 178.212 176.600 -0.517 0.000 0.982 63 E CA 1.426 57.357 56.400 -0.782 0.000 0.809 63 E CB -0.297 28.622 29.700 -1.302 0.000 0.756 63 E HN 0.328 nan 8.360 nan 0.000 0.459 64 T N 2.327 116.792 114.554 -0.147 0.000 2.684 64 T HA -0.220 4.130 4.350 0.000 0.000 0.267 64 T C 1.888 176.528 174.700 -0.100 0.000 1.036 64 T CA 1.822 63.941 62.100 0.032 0.000 1.148 64 T CB -0.240 68.728 68.868 0.166 0.000 0.863 64 T HN 0.295 nan 8.240 nan 0.000 0.436 65 Q N 1.492 121.229 119.800 -0.106 0.000 2.096 65 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 65 Q C 2.255 178.150 176.000 -0.176 0.000 0.982 65 Q CA 1.922 57.660 55.803 -0.108 0.000 0.850 65 Q CB -0.302 28.386 28.738 -0.085 0.000 0.901 65 Q HN 0.503 nan 8.270 nan 0.000 0.422 66 K N -0.031 120.224 120.400 -0.242 0.000 2.097 66 K HA -0.062 4.258 4.320 0.000 0.000 0.205 66 K C 2.032 178.445 176.600 -0.312 0.000 1.050 66 K CA 1.115 57.243 56.287 -0.265 0.000 0.938 66 K CB -0.216 32.097 32.500 -0.312 0.000 0.718 66 K HN 0.289 nan 8.250 nan 0.000 0.442 67 A N 1.290 123.859 122.820 -0.419 0.000 1.897 67 A HA -0.106 4.215 4.320 0.000 0.000 0.215 67 A C 1.817 179.000 177.584 -0.668 0.000 1.181 67 A CA 1.402 53.076 52.037 -0.605 0.000 0.620 67 A CB -0.271 18.115 19.000 -1.025 0.000 0.821 67 A HN 0.300 nan 8.150 nan 0.000 0.443 68 K N -0.498 119.632 120.400 -0.450 0.000 2.148 68 K HA -0.060 4.260 4.320 0.000 0.000 0.204 68 K C 2.058 178.538 176.600 -0.200 0.000 1.050 68 K CA 0.941 57.100 56.287 -0.214 0.000 0.942 68 K CB -0.357 32.111 32.500 -0.052 0.000 0.724 68 K HN 0.456 nan 8.250 nan 0.000 0.446 69 G N 1.702 110.382 108.800 -0.200 0.000 2.418 69 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 69 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 69 G C 1.333 176.136 174.900 -0.162 0.000 1.158 69 G CA 0.658 45.667 45.100 -0.151 0.000 0.771 69 G HN 0.200 nan 8.290 nan 0.000 0.545 70 N N 0.541 119.095 118.700 -0.244 0.000 2.120 70 N HA -0.100 4.640 4.740 0.000 0.000 0.188 70 N C 2.069 177.374 175.510 -0.341 0.000 1.024 70 N CA 1.193 54.128 53.050 -0.192 0.000 0.852 70 N CB -0.343 38.013 38.487 -0.218 0.000 1.003 70 N HN 0.579 nan 8.380 nan 0.000 0.424 71 E N 0.888 120.625 120.200 -0.771 0.000 2.070 71 E HA -0.295 4.055 4.350 0.000 0.000 0.197 71 E C 1.874 178.417 176.600 -0.095 0.000 1.004 71 E CA 1.460 57.525 56.400 -0.559 0.000 0.805 71 E CB 0.061 29.582 29.700 -0.298 0.000 0.744 71 E HN 0.171 nan 8.360 nan 0.000 0.451 72 Q N 0.598 120.351 119.800 -0.078 0.000 2.046 72 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 72 Q C 2.116 178.122 176.000 0.011 0.000 0.975 72 Q CA 2.460 58.254 55.803 -0.015 0.000 0.836 72 Q CB -0.428 28.291 28.738 -0.031 0.000 0.896 72 Q HN 0.187 nan 8.270 nan 0.000 0.428 73 S N -0.079 115.625 115.700 0.006 0.000 2.365 73 S HA -0.141 4.329 4.470 0.000 0.000 0.225 73 S C 1.635 176.226 174.600 -0.015 0.000 1.039 73 S CA 1.491 59.682 58.200 -0.015 0.000 1.033 73 S CB -0.596 62.585 63.200 -0.032 0.000 0.887 73 S HN 0.424 nan 8.310 nan 0.000 0.447 74 F N 1.770 121.718 119.950 -0.004 0.000 2.234 74 F HA 0.004 4.531 4.527 0.000 0.000 0.299 74 F C 2.525 178.363 175.800 0.063 0.000 1.087 74 F CA 1.009 59.057 58.000 0.079 0.000 1.340 74 F CB -0.353 38.768 39.000 0.202 0.000 1.031 74 F HN 0.091 nan 8.300 nan 0.000 0.500 75 R N 0.492 121.107 120.500 0.193 0.000 2.083 75 R HA -0.164 4.176 4.340 0.000 0.000 0.237 75 R C 1.969 178.296 176.300 0.046 0.000 1.137 75 R CA 2.063 58.231 56.100 0.114 0.000 0.951 75 R CB -0.748 29.600 30.300 0.081 0.000 0.851 75 R HN 0.191 nan 8.270 nan 0.000 0.434 76 V N 1.840 121.758 119.914 0.007 0.000 2.358 76 V HA -0.217 3.903 4.120 0.000 0.000 0.246 76 V C 1.845 177.886 176.094 -0.088 0.000 1.047 76 V CA 2.103 64.379 62.300 -0.041 0.000 1.035 76 V CB -0.563 31.229 31.823 -0.050 0.000 0.658 76 V HN 0.381 nan 8.190 nan 0.000 0.452 77 D N 0.234 120.568 120.400 -0.111 0.000 2.123 77 D HA -0.167 4.473 4.640 0.000 0.000 0.196 77 D C 2.153 178.347 176.300 -0.176 0.000 0.992 77 D CA 1.306 55.195 54.000 -0.185 0.000 0.833 77 D CB -0.319 40.328 40.800 -0.256 0.000 0.954 77 D HN 0.334 nan 8.370 nan 0.000 0.455 78 L N 0.487 121.681 121.223 -0.048 0.000 2.012 78 L HA -0.190 4.150 4.340 0.000 0.000 0.210 78 L C 2.673 179.501 176.870 -0.070 0.000 1.073 78 L CA 1.316 56.155 54.840 -0.002 0.000 0.748 78 L CB -0.232 41.897 42.059 0.117 0.000 0.891 78 L HN -0.023 nan 8.230 nan 0.000 0.431 79 R N -0.839 119.620 120.500 -0.069 0.000 2.073 79 R HA -0.138 4.202 4.340 0.000 0.000 0.234 79 R C 2.254 178.446 176.300 -0.179 0.000 1.134 79 R CA 1.905 57.954 56.100 -0.086 0.000 0.952 79 R CB -0.850 29.415 30.300 -0.058 0.000 0.850 79 R HN 0.360 nan 8.270 nan 0.000 0.433 80 T N 1.885 116.277 114.554 -0.269 0.000 2.699 80 T HA -0.141 4.209 4.350 0.000 0.000 0.268 80 T C 1.902 176.177 174.700 -0.708 0.000 1.036 80 T CA 1.233 63.048 62.100 -0.476 0.000 1.147 80 T CB -0.186 68.370 68.868 -0.520 0.000 0.862 80 T HN 0.139 nan 8.240 nan 0.000 0.446 81 L N 0.030 120.896 121.223 -0.594 0.000 2.141 81 L HA -0.033 4.307 4.340 0.000 0.000 0.209 81 L C 2.278 179.012 176.870 -0.227 0.000 1.094 81 L CA 0.369 54.869 54.840 -0.566 0.000 0.763 81 L CB -0.482 41.050 42.059 -0.879 0.000 0.908 81 L HN 0.181 nan 8.230 nan 0.000 0.437 82 L N 0.086 121.199 121.223 -0.184 0.000 2.013 82 L HA -0.168 4.172 4.340 0.000 0.000 0.212 82 L C 2.585 179.439 176.870 -0.026 0.000 1.073 82 L CA 2.196 56.992 54.840 -0.074 0.000 0.753 82 L CB -1.746 40.279 42.059 -0.056 0.000 0.890 82 L HN 0.240 nan 8.230 nan 0.000 0.432 83 G N -1.796 106.952 108.800 -0.087 0.000 2.459 83 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 83 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 83 G C 1.478 176.411 174.900 0.055 0.000 1.183 83 G CA 0.820 45.901 45.100 -0.032 0.000 0.776 83 G HN 0.302 nan 8.290 nan 0.000 0.552 84 Y N -0.131 120.081 120.300 -0.147 0.000 2.193 84 Y HA -0.093 4.457 4.550 0.000 0.000 0.285 84 Y C 2.210 177.899 175.900 -0.352 0.000 1.166 84 Y CA 0.398 58.322 58.100 -0.293 0.000 1.181 84 Y CB -0.906 37.282 38.460 -0.453 0.000 0.976 84 Y HN 0.347 nan 8.280 nan 0.000 0.520 85 Y N -0.490 119.871 120.300 0.101 0.000 2.485 85 Y HA 0.146 4.696 4.550 0.000 0.000 0.260 85 Y C 0.853 176.784 175.900 0.052 0.000 1.173 85 Y CA -0.289 57.858 58.100 0.080 0.000 1.252 85 Y CB -0.349 38.173 38.460 0.104 0.000 1.123 85 Y HN 0.088 nan 8.280 nan 0.000 0.524 86 N N 1.673 120.453 118.700 0.134 0.000 2.696 86 N HA -0.246 4.494 4.740 0.000 0.000 0.256 86 N C -0.936 174.636 175.510 0.103 0.000 1.031 86 N CA 0.553 53.657 53.050 0.091 0.000 0.730 86 N CB -0.849 37.680 38.487 0.071 0.000 0.894 86 N HN 0.506 nan 8.380 nan 0.000 0.544 87 Q N -0.063 119.795 119.800 0.097 0.000 2.306 87 Q HA 0.493 4.833 4.340 0.000 0.000 0.265 87 Q C 0.081 176.129 176.000 0.080 0.000 1.022 87 Q CA -0.659 55.199 55.803 0.091 0.000 0.853 87 Q CB 1.452 30.208 28.738 0.031 0.000 1.327 87 Q HN 0.517 nan 8.270 nan 0.000 0.449 88 S N 0.898 116.662 115.700 0.106 0.000 2.603 88 S HA 0.175 4.645 4.470 0.000 0.000 0.268 88 S C 0.475 175.138 174.600 0.105 0.000 1.317 88 S CA -0.421 57.832 58.200 0.088 0.000 1.012 88 S CB 0.984 64.231 63.200 0.078 0.000 0.926 88 S HN 0.633 nan 8.310 nan 0.000 0.539 89 K N 1.111 121.556 120.400 0.075 0.000 2.525 89 K HA 0.128 4.448 4.320 0.000 0.000 0.192 89 K C 1.754 178.401 176.600 0.078 0.000 1.029 89 K CA 0.597 56.929 56.287 0.074 0.000 1.029 89 K CB -0.409 32.120 32.500 0.047 0.000 0.814 89 K HN 0.824 nan 8.250 nan 0.000 0.503 90 G N 0.283 109.128 108.800 0.074 0.000 2.603 90 G HA2 0.011 3.971 3.960 0.000 0.000 0.214 90 G HA3 0.011 3.971 3.960 0.000 0.000 0.214 90 G C 0.588 175.512 174.900 0.040 0.000 1.140 90 G CA 0.036 45.167 45.100 0.051 0.000 0.800 90 G HN 0.298 nan 8.290 nan 0.000 0.533 91 G N -0.203 108.635 108.800 0.063 0.000 2.451 91 G HA2 0.416 4.376 3.960 0.000 0.000 0.303 91 G HA3 0.416 4.376 3.960 0.000 0.000 0.303 91 G C -0.360 174.475 174.900 -0.108 0.000 1.166 91 G CA -0.097 44.976 45.100 -0.044 0.000 0.884 91 G HN 0.158 nan 8.290 nan 0.000 0.514 92 S N -0.003 115.552 115.700 -0.242 0.000 2.545 92 S HA 0.469 4.939 4.470 0.000 0.000 0.275 92 S C -0.391 173.900 174.600 -0.514 0.000 1.299 92 S CA -0.628 57.443 58.200 -0.216 0.000 1.048 92 S CB 0.073 63.190 63.200 -0.139 0.000 0.938 92 S HN 0.564 nan 8.310 nan 0.000 0.496 93 H N 1.700 120.760 119.070 -0.016 0.000 2.946 93 H HA 0.459 5.015 4.556 0.000 0.000 0.365 93 H C -0.786 174.524 175.328 -0.030 0.000 1.197 93 H CA -0.637 55.360 56.048 -0.085 0.000 1.131 93 H CB 1.921 31.664 29.762 -0.032 0.000 1.849 93 H HN 0.491 nan 8.280 nan 0.000 0.555 94 T N 2.298 116.862 114.554 0.017 0.000 2.848 94 T HA 0.469 4.819 4.350 0.000 0.000 0.285 94 T C 0.280 175.087 174.700 0.179 0.000 0.995 94 T CA -0.575 61.569 62.100 0.072 0.000 0.970 94 T CB 1.057 69.925 68.868 0.001 0.000 0.976 94 T HN 0.276 nan 8.240 nan 0.000 0.441 95 I N 2.890 123.626 120.570 0.277 0.000 2.412 95 I HA 0.459 4.629 4.170 0.000 0.000 0.296 95 I C -0.014 176.269 176.117 0.276 0.000 0.987 95 I CA -0.735 60.775 61.300 0.351 0.000 1.180 95 I CB 1.772 40.049 38.000 0.462 0.000 1.340 95 I HN 0.421 nan 8.210 nan 0.000 0.455 96 Q N 4.471 124.423 119.800 0.253 0.000 2.397 96 Q HA 0.747 5.087 4.340 0.000 0.000 0.275 96 Q C -1.554 174.535 176.000 0.147 0.000 1.090 96 Q CA -0.817 55.082 55.803 0.160 0.000 0.809 96 Q CB 3.534 32.329 28.738 0.095 0.000 1.362 96 Q HN 0.407 nan 8.270 nan 0.000 0.431 97 V N 2.500 122.437 119.914 0.039 0.000 2.686 97 V HA 0.554 4.674 4.120 0.000 0.000 0.306 97 V C -0.833 175.151 176.094 -0.184 0.000 1.065 97 V CA -0.646 61.584 62.300 -0.116 0.000 0.894 97 V CB 1.886 33.663 31.823 -0.076 0.000 1.004 97 V HN 0.663 nan 8.190 nan 0.000 0.424 98 I N 3.146 123.560 120.570 -0.261 0.000 2.389 98 I HA 0.612 4.782 4.170 0.000 0.000 0.288 98 I C -0.163 175.944 176.117 -0.016 0.000 0.999 98 I CA -0.132 60.966 61.300 -0.336 0.000 1.129 98 I CB 1.950 39.595 38.000 -0.592 0.000 1.288 98 I HN 0.659 nan 8.210 nan 0.000 0.444 99 S N 4.396 120.199 115.700 0.171 0.000 2.557 99 S HA 0.953 5.423 4.470 0.000 0.000 0.291 99 S C -0.514 174.366 174.600 0.467 0.000 1.116 99 S CA -0.227 58.163 58.200 0.316 0.000 0.992 99 S CB 1.647 64.997 63.200 0.249 0.000 1.028 99 S HN 0.993 nan 8.310 nan 0.000 0.484 100 G N 1.427 110.432 108.800 0.341 0.000 2.315 100 G HA2 0.451 4.412 3.960 0.000 0.000 0.294 100 G HA3 0.451 4.412 3.960 0.000 0.000 0.294 100 G C -1.083 173.563 174.900 -0.424 0.000 1.300 100 G CA 0.021 45.236 45.100 0.192 0.000 0.843 100 G HN 1.681 nan 8.290 nan 0.000 0.527 101 c N -1.200 117.285 118.600 -0.192 0.000 2.609 101 c HA 0.892 5.462 4.570 0.000 0.000 0.313 101 c C -0.513 173.551 174.090 -0.043 0.000 1.175 101 c CA -1.101 55.093 56.329 -0.225 0.000 1.434 101 c CB 1.104 43.559 42.510 -0.092 0.000 2.005 101 c HN 0.869 nan 8.230 nan 0.000 0.471 102 E N 1.134 121.314 120.200 -0.034 0.000 2.166 102 E HA 0.646 4.996 4.350 0.000 0.000 0.275 102 E C -0.161 176.461 176.600 0.037 0.000 0.941 102 E CA -0.439 56.004 56.400 0.071 0.000 0.784 102 E CB 1.945 31.720 29.700 0.125 0.000 1.115 102 E HN 0.839 nan 8.360 nan 0.000 0.399 103 V N 0.359 120.308 119.914 0.059 0.000 2.960 103 V HA 0.906 5.026 4.120 0.000 0.000 0.315 103 V C 0.409 176.534 176.094 0.052 0.000 1.087 103 V CA -0.657 61.670 62.300 0.045 0.000 0.982 103 V CB 1.625 33.476 31.823 0.048 0.000 1.039 103 V HN 0.640 nan 8.190 nan 0.000 0.437 104 G N 0.910 109.731 108.800 0.036 0.000 2.525 104 G HA2 0.425 4.385 3.960 0.000 0.000 0.287 104 G HA3 0.425 4.385 3.960 0.000 0.000 0.287 104 G C 0.722 175.654 174.900 0.053 0.000 1.350 104 G CA 0.070 45.188 45.100 0.029 0.000 1.039 104 G HN 1.036 nan 8.290 nan 0.000 0.513 105 S N 0.182 115.905 115.700 0.038 0.000 2.442 105 S HA -0.112 4.358 4.470 0.000 0.000 0.236 105 S C 1.702 176.322 174.600 0.034 0.000 1.007 105 S CA 1.500 59.731 58.200 0.052 0.000 0.965 105 S CB -0.139 63.077 63.200 0.027 0.000 0.773 105 S HN 0.776 nan 8.310 nan 0.000 0.504 106 D N 0.320 120.731 120.400 0.018 0.000 2.349 106 D HA 0.189 4.829 4.640 0.000 0.000 0.215 106 D C 1.317 177.615 176.300 -0.003 0.000 1.016 106 D CA 0.753 54.755 54.000 0.003 0.000 0.870 106 D CB -0.602 40.197 40.800 -0.002 0.000 0.917 106 D HN 0.385 nan 8.370 nan 0.000 0.524 107 G N 0.209 109.013 108.800 0.007 0.000 2.176 107 G HA2 -0.276 3.684 3.960 0.000 0.000 0.253 107 G HA3 -0.276 3.684 3.960 0.000 0.000 0.253 107 G C 0.216 175.108 174.900 -0.013 0.000 0.979 107 G CA -0.138 44.958 45.100 -0.006 0.000 0.641 107 G HN 0.407 nan 8.290 nan 0.000 0.530 108 R N -0.404 120.091 120.500 -0.008 0.000 2.457 108 R HA 0.550 4.890 4.340 0.000 0.000 0.284 108 R C 0.219 176.513 176.300 -0.010 0.000 1.024 108 R CA -0.959 55.132 56.100 -0.014 0.000 1.025 108 R CB 1.412 31.703 30.300 -0.014 0.000 1.063 108 R HN 0.237 nan 8.270 nan 0.000 0.493 109 L N 2.824 124.036 121.223 -0.019 0.000 2.513 109 L HA -0.029 4.311 4.340 0.000 0.000 0.272 109 L C 0.623 177.486 176.870 -0.012 0.000 1.187 109 L CA 0.828 55.654 54.840 -0.022 0.000 0.895 109 L CB 0.283 42.320 42.059 -0.037 0.000 1.147 109 L HN 0.664 nan 8.230 nan 0.000 0.483 110 L N 4.670 125.891 121.223 -0.003 0.000 2.286 110 L HA 0.269 4.609 4.340 0.000 0.000 0.203 110 L C 0.469 177.346 176.870 0.010 0.000 1.068 110 L CA 0.143 54.987 54.840 0.008 0.000 0.811 110 L CB -0.082 41.989 42.059 0.020 0.000 0.989 110 L HN 0.717 nan 8.230 nan 0.000 0.467 111 R N -0.871 119.632 120.500 0.005 0.000 2.629 111 R HA 0.607 4.947 4.340 0.000 0.000 0.266 111 R C -0.885 175.340 176.300 -0.126 0.000 1.051 111 R CA -0.721 55.377 56.100 -0.003 0.000 0.895 111 R CB 1.050 31.400 30.300 0.083 0.000 1.246 111 R HN -0.087 nan 8.270 nan 0.000 0.459 112 G N 1.436 110.143 108.800 -0.155 0.000 2.432 112 G HA2 0.700 4.661 3.960 0.000 0.000 0.331 112 G HA3 0.700 4.661 3.960 0.000 0.000 0.331 112 G C -1.424 173.334 174.900 -0.236 0.000 1.170 112 G CA -0.783 44.124 45.100 -0.321 0.000 0.943 112 G HN 0.545 nan 8.290 nan 0.000 0.483 113 Y N -1.373 118.982 120.300 0.090 0.000 2.571 113 Y HA 0.768 5.318 4.550 0.000 0.000 0.341 113 Y C -0.565 175.398 175.900 0.105 0.000 1.076 113 Y CA -1.759 56.388 58.100 0.079 0.000 1.029 113 Y CB 2.329 40.826 38.460 0.061 0.000 1.308 113 Y HN 0.515 nan 8.280 nan 0.000 0.461 114 Q N 1.570 121.553 119.800 0.305 0.000 2.759 114 Q HA 0.375 4.716 4.340 0.000 0.000 0.225 114 Q C -2.059 174.112 176.000 0.285 0.000 0.823 114 Q CA -0.281 55.674 55.803 0.253 0.000 0.828 114 Q CB 1.405 30.325 28.738 0.302 0.000 1.425 114 Q HN 0.793 nan 8.270 nan 0.000 0.449 115 Q N 2.387 122.247 119.800 0.099 0.000 2.333 115 Q HA 0.552 4.892 4.340 0.000 0.000 0.267 115 Q C -1.152 174.830 176.000 -0.030 0.000 1.012 115 Q CA -0.761 55.131 55.803 0.149 0.000 0.824 115 Q CB 2.034 30.814 28.738 0.071 0.000 1.290 115 Q HN 0.491 nan 8.270 nan 0.000 0.449 116 Y N 0.193 120.676 120.300 0.306 0.000 2.468 116 Y HA 0.769 5.319 4.550 0.000 0.000 0.342 116 Y C -0.139 175.935 175.900 0.290 0.000 1.021 116 Y CA -0.937 57.350 58.100 0.312 0.000 1.079 116 Y CB 2.034 40.734 38.460 0.400 0.000 1.226 116 Y HN 0.678 nan 8.280 nan 0.000 0.460 117 A N 1.750 124.806 122.820 0.393 0.000 2.498 117 A HA 0.734 5.054 4.320 0.000 0.000 0.298 117 A C -2.459 175.318 177.584 0.322 0.000 1.075 117 A CA -0.730 51.501 52.037 0.325 0.000 0.714 117 A CB 1.414 20.531 19.000 0.195 0.000 1.299 117 A HN 0.646 nan 8.150 nan 0.000 0.407 118 Y N 0.967 121.337 120.300 0.116 0.000 2.361 118 Y HA 0.444 4.994 4.550 0.000 0.000 0.337 118 Y C -0.315 175.588 175.900 0.006 0.000 0.965 118 Y CA -0.924 57.180 58.100 0.007 0.000 1.091 118 Y CB 1.315 39.698 38.460 -0.129 0.000 1.182 118 Y HN 0.882 nan 8.280 nan 0.000 0.450 119 D N 4.370 124.512 120.400 -0.430 0.000 2.737 119 D HA -0.192 4.448 4.640 0.000 0.000 0.233 119 D C 1.178 177.403 176.300 -0.126 0.000 1.155 119 D CA 2.069 55.867 54.000 -0.336 0.000 0.667 119 D CB -1.171 39.340 40.800 -0.481 0.000 1.060 119 D HN 1.294 nan 8.370 nan 0.000 0.427 120 G N -2.120 106.659 108.800 -0.035 0.000 2.157 120 G HA2 -0.326 3.634 3.960 0.000 0.000 0.248 120 G HA3 -0.326 3.634 3.960 0.000 0.000 0.248 120 G C 0.417 175.340 174.900 0.039 0.000 0.979 120 G CA 0.291 45.396 45.100 0.009 0.000 0.650 120 G HN 0.611 nan 8.290 nan 0.000 0.529 121 C N 1.150 120.490 119.300 0.067 0.000 2.507 121 C HA 0.605 5.065 4.460 0.000 0.000 0.319 121 C C 0.215 175.308 174.990 0.172 0.000 1.208 121 C CA -1.308 57.770 59.018 0.099 0.000 1.619 121 C CB 1.412 29.205 27.740 0.088 0.000 2.230 121 C HN 0.461 nan 8.230 nan 0.000 0.492 122 D N 0.625 121.119 120.400 0.157 0.000 2.548 122 D HA 0.006 4.646 4.640 0.000 0.000 0.231 122 D C -0.061 176.401 176.300 0.271 0.000 1.142 122 D CA 0.732 54.850 54.000 0.196 0.000 0.866 122 D CB 0.602 41.484 40.800 0.137 0.000 1.190 122 D HN 0.739 nan 8.370 nan 0.000 0.469 123 Y N 2.158 122.565 120.300 0.179 0.000 3.059 123 Y HA 0.396 4.946 4.550 0.000 0.000 0.212 123 Y C -0.056 175.908 175.900 0.107 0.000 0.947 123 Y CA -0.071 58.126 58.100 0.162 0.000 1.571 123 Y CB 0.611 39.191 38.460 0.201 0.000 1.432 123 Y HN 0.403 nan 8.280 nan 0.000 0.450 124 I N 1.042 121.734 120.570 0.203 0.000 2.722 124 I HA 0.683 4.853 4.170 0.000 0.000 0.295 124 I C -1.763 174.652 176.117 0.496 0.000 1.161 124 I CA -1.056 60.334 61.300 0.149 0.000 1.032 124 I CB 2.089 39.986 38.000 -0.172 0.000 1.244 124 I HN 0.254 nan 8.210 nan 0.000 0.421 125 A N 6.343 129.461 122.820 0.496 0.000 2.422 125 A HA 0.632 4.953 4.320 0.000 0.000 0.302 125 A C -1.584 176.311 177.584 0.517 0.000 1.041 125 A CA -0.526 51.820 52.037 0.515 0.000 0.708 125 A CB 1.637 20.812 19.000 0.291 0.000 1.257 125 A HN 0.621 nan 8.150 nan 0.000 0.414 126 L N 2.222 123.656 121.223 0.351 0.000 2.410 126 L HA 0.263 4.603 4.340 0.000 0.000 0.273 126 L C 0.031 176.853 176.870 -0.081 0.000 1.152 126 L CA 0.077 54.783 54.840 -0.224 0.000 0.855 126 L CB 0.042 41.881 42.059 -0.366 0.000 1.129 126 L HN 0.700 nan 8.230 nan 0.000 0.463 127 N N 3.392 121.997 118.700 -0.158 0.000 2.467 127 N HA 0.054 4.794 4.740 0.000 0.000 0.262 127 N C 0.839 176.317 175.510 -0.054 0.000 1.234 127 N CA -0.373 52.642 53.050 -0.057 0.000 0.952 127 N CB 0.595 39.051 38.487 -0.051 0.000 1.158 127 N HN 0.595 nan 8.380 nan 0.000 0.463 128 E N 0.560 120.756 120.200 -0.006 0.000 2.171 128 E HA -0.229 4.122 4.350 0.000 0.000 0.197 128 E C 0.763 177.350 176.600 -0.022 0.000 0.997 128 E CA 1.272 57.674 56.400 0.004 0.000 0.810 128 E CB -0.088 29.623 29.700 0.019 0.000 0.738 128 E HN 0.614 nan 8.360 nan 0.000 0.467 129 D N 0.667 121.046 120.400 -0.036 0.000 2.309 129 D HA -0.198 4.442 4.640 0.000 0.000 0.212 129 D C 1.152 177.412 176.300 -0.066 0.000 0.968 129 D CA 0.389 54.363 54.000 -0.043 0.000 0.882 129 D CB -0.454 40.323 40.800 -0.039 0.000 0.918 129 D HN 0.233 nan 8.370 nan 0.000 0.503 130 L N -1.698 119.464 121.223 -0.102 0.000 3.865 130 L HA -0.287 4.053 4.340 0.000 0.000 0.408 130 L C 0.958 177.731 176.870 -0.162 0.000 1.209 130 L CA 0.827 55.586 54.840 -0.135 0.000 0.940 130 L CB -1.761 40.252 42.059 -0.076 0.000 1.971 130 L HN 0.190 nan 8.230 nan 0.000 0.899 131 K N -1.464 118.821 120.400 -0.191 0.000 2.603 131 K HA 0.174 4.494 4.320 0.000 0.000 0.205 131 K C 0.788 177.270 176.600 -0.197 0.000 1.500 131 K CA 0.902 57.101 56.287 -0.145 0.000 1.059 131 K CB 1.021 33.483 32.500 -0.064 0.000 1.416 131 K HN 0.441 nan 8.250 nan 0.000 0.562 132 T N -1.640 112.770 114.554 -0.241 0.000 2.940 132 T HA 0.576 4.926 4.350 0.000 0.000 0.288 132 T C -1.120 173.389 174.700 -0.319 0.000 1.045 132 T CA -0.801 61.198 62.100 -0.168 0.000 1.018 132 T CB 1.308 70.160 68.868 -0.026 0.000 1.151 132 T HN 0.095 nan 8.240 nan 0.000 0.529 133 W N -0.005 121.335 121.300 0.067 0.000 2.761 133 W HA 0.558 5.218 4.660 0.000 0.000 0.340 133 W C -0.468 176.064 176.519 0.021 0.000 1.072 133 W CA -0.771 56.615 57.345 0.068 0.000 1.215 133 W CB 2.106 31.606 29.460 0.066 0.000 1.420 133 W HN 0.579 nan 8.180 nan 0.000 0.519 134 T N 2.714 117.434 114.554 0.277 0.000 2.770 134 T HA 0.595 4.945 4.350 0.000 0.000 0.297 134 T C -0.093 174.661 174.700 0.089 0.000 0.997 134 T CA -0.411 61.775 62.100 0.143 0.000 0.949 134 T CB 0.556 69.491 68.868 0.110 0.000 0.941 134 T HN 0.477 nan 8.240 nan 0.000 0.457 135 A N 2.292 125.097 122.820 -0.024 0.000 2.309 135 A HA 0.736 5.056 4.320 0.000 0.000 0.298 135 A C 1.238 178.747 177.584 -0.124 0.000 1.165 135 A CA -0.606 51.330 52.037 -0.169 0.000 0.821 135 A CB 0.500 19.331 19.000 -0.281 0.000 1.102 135 A HN 0.937 nan 8.150 nan 0.000 0.500 136 A N 1.828 124.561 122.820 -0.144 0.000 2.147 136 A HA 0.408 4.728 4.320 0.000 0.000 0.211 136 A C 0.485 178.044 177.584 -0.042 0.000 1.160 136 A CA 1.306 53.314 52.037 -0.048 0.000 0.781 136 A CB -0.233 18.779 19.000 0.021 0.000 0.842 136 A HN 0.936 nan 8.150 nan 0.000 0.475 137 D N -4.163 116.174 120.400 -0.106 0.000 2.759 137 D HA 0.282 4.922 4.640 0.000 0.000 0.321 137 D C 0.529 176.735 176.300 -0.158 0.000 1.267 137 D CA -0.662 53.298 54.000 -0.067 0.000 0.933 137 D CB -0.155 40.678 40.800 0.055 0.000 1.431 137 D HN -0.203 nan 8.370 nan 0.000 0.504 138 M N 0.118 119.635 119.600 -0.138 0.000 2.117 138 M HA 0.046 4.526 4.480 0.000 0.000 0.262 138 M C 2.079 178.183 176.300 -0.327 0.000 1.065 138 M CA 1.999 57.180 55.300 -0.199 0.000 1.114 138 M CB -1.621 30.885 32.600 -0.156 0.000 1.361 138 M HN 0.698 nan 8.290 nan 0.000 0.408 139 A N 0.397 122.992 122.820 -0.375 0.000 1.883 139 A HA -0.054 4.266 4.320 0.000 0.000 0.217 139 A C 2.434 179.704 177.584 -0.523 0.000 1.186 139 A CA 2.355 54.065 52.037 -0.546 0.000 0.624 139 A CB -1.051 17.558 19.000 -0.651 0.000 0.822 139 A HN 0.485 nan 8.150 nan 0.000 0.444 140 A N -0.532 121.940 122.820 -0.581 0.000 2.024 140 A HA -0.058 4.262 4.320 0.000 0.000 0.220 140 A C 2.137 179.306 177.584 -0.692 0.000 1.164 140 A CA 1.505 52.951 52.037 -0.985 0.000 0.643 140 A CB -0.581 17.755 19.000 -1.108 0.000 0.806 140 A HN 0.499 nan 8.150 nan 0.000 0.451 141 L N -0.709 120.199 121.223 -0.524 0.000 2.093 141 L HA -0.167 4.173 4.340 0.000 0.000 0.208 141 L C 2.405 178.955 176.870 -0.532 0.000 1.085 141 L CA 1.100 55.639 54.840 -0.501 0.000 0.755 141 L CB -0.461 41.417 42.059 -0.302 0.000 0.904 141 L HN 0.396 nan 8.230 nan 0.000 0.435 142 I N -0.622 119.654 120.570 -0.490 0.000 2.163 142 I HA -0.309 3.862 4.170 0.000 0.000 0.243 142 I C 2.471 178.316 176.117 -0.453 0.000 1.085 142 I CA 1.637 62.667 61.300 -0.450 0.000 1.347 142 I CB -0.594 36.967 38.000 -0.731 0.000 1.044 142 I HN 0.251 nan 8.210 nan 0.000 0.408 143 T N 0.363 114.569 114.554 -0.579 0.000 2.708 143 T HA -0.222 4.128 4.350 0.000 0.000 0.266 143 T C 1.917 176.040 174.700 -0.961 0.000 1.037 143 T CA 1.420 63.038 62.100 -0.803 0.000 1.146 143 T CB -0.208 68.115 68.868 -0.907 0.000 0.865 143 T HN 0.282 nan 8.240 nan 0.000 0.435 144 K N 0.274 120.170 120.400 -0.840 0.000 2.059 144 K HA -0.234 4.086 4.320 0.000 0.000 0.212 144 K C 2.083 178.406 176.600 -0.462 0.000 1.050 144 K CA 1.908 57.768 56.287 -0.712 0.000 0.927 144 K CB -0.200 31.916 32.500 -0.641 0.000 0.714 144 K HN 0.581 nan 8.250 nan 0.000 0.447 145 H N -0.533 118.406 119.070 -0.219 0.000 2.395 145 H HA -0.029 4.527 4.556 0.000 0.000 0.299 145 H C 2.094 177.382 175.328 -0.066 0.000 1.070 145 H CA 1.313 57.297 56.048 -0.107 0.000 1.356 145 H CB 0.137 29.836 29.762 -0.105 0.000 1.401 145 H HN 0.170 nan 8.280 nan 0.000 0.524 146 K N 0.284 120.671 120.400 -0.022 0.000 2.063 146 K HA -0.188 4.132 4.320 0.000 0.000 0.208 146 K C 1.365 178.080 176.600 0.190 0.000 1.048 146 K CA 1.483 57.795 56.287 0.041 0.000 0.928 146 K CB -0.021 32.467 32.500 -0.021 0.000 0.713 146 K HN 0.300 nan 8.250 nan 0.000 0.442 147 W N 1.550 122.729 121.300 -0.201 0.000 2.418 147 W HA -0.008 4.652 4.660 0.000 0.000 0.292 147 W C 1.911 178.414 176.519 -0.027 0.000 1.213 147 W CA 0.512 57.727 57.345 -0.217 0.000 1.283 147 W CB -0.733 28.363 29.460 -0.607 0.000 1.119 147 W HN 0.228 nan 8.180 nan 0.000 0.542 148 E N -0.144 120.194 120.200 0.229 0.000 2.038 148 E HA -0.250 4.100 4.350 0.000 0.000 0.195 148 E C 2.137 178.847 176.600 0.184 0.000 1.000 148 E CA 1.505 58.060 56.400 0.259 0.000 0.803 148 E CB -0.303 29.542 29.700 0.241 0.000 0.750 148 E HN 0.077 nan 8.360 nan 0.000 0.448 149 Q N -0.281 119.606 119.800 0.145 0.000 2.181 149 Q HA -0.104 4.236 4.340 0.000 0.000 0.205 149 Q C 1.818 177.874 176.000 0.093 0.000 0.980 149 Q CA 1.406 57.270 55.803 0.102 0.000 0.862 149 Q CB -0.220 28.565 28.738 0.078 0.000 0.905 149 Q HN 0.260 nan 8.270 nan 0.000 0.429 150 A N -0.536 122.349 122.820 0.109 0.000 2.251 150 A HA 0.376 4.696 4.320 0.000 0.000 0.209 150 A C 1.341 178.967 177.584 0.069 0.000 1.187 150 A CA 0.714 52.796 52.037 0.075 0.000 0.823 150 A CB -0.245 18.793 19.000 0.064 0.000 0.846 150 A HN 0.371 nan 8.150 nan 0.000 0.486 151 G N 0.151 109.016 108.800 0.109 0.000 2.225 151 G HA2 -0.354 3.606 3.960 0.000 0.000 0.267 151 G HA3 -0.354 3.606 3.960 0.000 0.000 0.267 151 G C 0.659 175.627 174.900 0.112 0.000 1.024 151 G CA 1.011 46.177 45.100 0.111 0.000 0.784 151 G HN 0.599 nan 8.290 nan 0.000 0.507 152 E N 0.328 120.607 120.200 0.132 0.000 2.085 152 E HA 0.064 4.414 4.350 0.000 0.000 0.194 152 E C 2.708 179.452 176.600 0.239 0.000 0.994 152 E CA 2.400 58.850 56.400 0.083 0.000 0.801 152 E CB -0.617 28.986 29.700 -0.161 0.000 0.743 152 E HN 0.995 nan 8.360 nan 0.000 0.453 153 A N 0.475 123.523 122.820 0.381 0.000 1.933 153 A HA -0.206 4.114 4.320 0.000 0.000 0.218 153 A C 2.056 179.673 177.584 0.055 0.000 1.175 153 A CA 1.714 53.834 52.037 0.139 0.000 0.628 153 A CB -0.598 18.390 19.000 -0.020 0.000 0.814 153 A HN 0.368 nan 8.150 nan 0.000 0.444 154 E N -0.662 119.585 120.200 0.077 0.000 2.058 154 E HA -0.207 4.143 4.350 0.000 0.000 0.194 154 E C 2.337 178.969 176.600 0.054 0.000 0.997 154 E CA 1.223 57.654 56.400 0.052 0.000 0.801 154 E CB -0.169 29.563 29.700 0.053 0.000 0.746 154 E HN 0.524 nan 8.360 nan 0.000 0.450 155 R N 0.216 120.752 120.500 0.061 0.000 2.080 155 R HA -0.175 4.166 4.340 0.000 0.000 0.236 155 R C 2.243 178.598 176.300 0.091 0.000 1.137 155 R CA 1.114 57.249 56.100 0.059 0.000 0.943 155 R CB -0.249 30.066 30.300 0.025 0.000 0.846 155 R HN 0.131 nan 8.270 nan 0.000 0.431 156 L N 0.914 122.191 121.223 0.090 0.000 2.042 156 L HA -0.178 4.162 4.340 0.000 0.000 0.210 156 L C 2.442 179.389 176.870 0.128 0.000 1.076 156 L CA 1.647 56.562 54.840 0.125 0.000 0.749 156 L CB -1.041 41.078 42.059 0.100 0.000 0.893 156 L HN 0.211 nan 8.230 nan 0.000 0.432 157 R N -0.751 119.785 120.500 0.060 0.000 2.083 157 R HA -0.185 4.155 4.340 0.000 0.000 0.237 157 R C 2.196 178.525 176.300 0.048 0.000 1.137 157 R CA 1.559 57.678 56.100 0.032 0.000 0.951 157 R CB -0.143 30.159 30.300 0.003 0.000 0.851 157 R HN 0.360 nan 8.270 nan 0.000 0.434 158 A N 0.150 123.009 122.820 0.065 0.000 1.883 158 A HA -0.254 4.066 4.320 0.000 0.000 0.217 158 A C 2.040 179.678 177.584 0.089 0.000 1.186 158 A CA 1.610 53.686 52.037 0.064 0.000 0.624 158 A CB -1.020 18.021 19.000 0.069 0.000 0.822 158 A HN 0.639 nan 8.150 nan 0.000 0.444 159 Y N 0.010 120.331 120.300 0.034 0.000 2.097 159 Y HA -0.196 4.354 4.550 0.000 0.000 0.282 159 Y C 1.979 177.916 175.900 0.062 0.000 1.152 159 Y CA 1.844 59.980 58.100 0.058 0.000 1.136 159 Y CB -0.345 38.152 38.460 0.061 0.000 0.975 159 Y HN 0.186 nan 8.280 nan 0.000 0.498 160 L N 0.960 122.205 121.223 0.037 0.000 2.017 160 L HA -0.197 4.143 4.340 0.000 0.000 0.208 160 L C 2.357 179.156 176.870 -0.119 0.000 1.073 160 L CA 1.933 56.731 54.840 -0.070 0.000 0.745 160 L CB -1.348 40.728 42.059 0.028 0.000 0.894 160 L HN 0.361 nan 8.230 nan 0.000 0.432 161 E N -1.442 118.719 120.200 -0.065 0.000 2.150 161 E HA -0.093 4.257 4.350 0.000 0.000 0.193 161 E C 1.818 178.373 176.600 -0.075 0.000 0.985 161 E CA 0.864 57.228 56.400 -0.060 0.000 0.814 161 E CB -0.051 29.629 29.700 -0.033 0.000 0.752 161 E HN 0.585 nan 8.360 nan 0.000 0.466 162 G N -0.063 108.683 108.800 -0.090 0.000 2.534 162 G HA2 -0.075 3.885 3.960 0.000 0.000 0.220 162 G HA3 -0.075 3.885 3.960 0.000 0.000 0.220 162 G C 1.394 176.221 174.900 -0.121 0.000 1.699 162 G CA 0.460 45.508 45.100 -0.086 0.000 0.769 162 G HN 0.054 nan 8.290 nan 0.000 0.632 163 T N 0.761 115.251 114.554 -0.108 0.000 2.592 163 T HA -0.318 4.032 4.350 0.000 0.000 0.267 163 T C 2.311 176.978 174.700 -0.054 0.000 1.060 163 T CA 1.892 63.970 62.100 -0.036 0.000 1.167 163 T CB -0.871 68.042 68.868 0.074 0.000 0.863 163 T HN 0.391 nan 8.240 nan 0.000 0.431 164 c N 1.095 119.401 118.600 -0.490 0.000 2.413 164 c HA -0.073 4.497 4.570 0.000 0.000 0.276 164 c C 2.816 176.879 174.090 -0.045 0.000 1.236 164 c CA 0.867 57.000 56.329 -0.327 0.000 1.735 164 c CB -1.308 40.878 42.510 -0.539 0.000 2.031 164 c HN 0.428 nan 8.230 nan 0.000 0.474 165 V N 0.695 120.547 119.914 -0.103 0.000 2.343 165 V HA -0.203 3.917 4.120 0.000 0.000 0.247 165 V C 2.410 178.459 176.094 -0.075 0.000 1.051 165 V CA 2.493 64.755 62.300 -0.062 0.000 1.036 165 V CB -0.774 31.005 31.823 -0.073 0.000 0.654 165 V HN 0.619 nan 8.190 nan 0.000 0.451 166 E N -1.298 118.829 120.200 -0.121 0.000 2.106 166 E HA -0.229 4.121 4.350 0.000 0.000 0.192 166 E C 2.029 178.455 176.600 -0.291 0.000 0.984 166 E CA 1.574 57.841 56.400 -0.222 0.000 0.806 166 E CB -0.201 29.317 29.700 -0.303 0.000 0.750 166 E HN 0.721 nan 8.360 nan 0.000 0.458 167 W N 0.589 121.760 121.300 -0.214 0.000 2.381 167 W HA -0.117 4.544 4.660 0.000 0.000 0.301 167 W C 2.135 178.323 176.519 -0.552 0.000 1.205 167 W CA 0.013 57.110 57.345 -0.413 0.000 1.285 167 W CB -0.365 28.952 29.460 -0.238 0.000 1.133 167 W HN 0.120 nan 8.180 nan 0.000 0.521 168 L N 1.217 122.450 121.223 0.017 0.000 2.013 168 L HA -0.223 4.117 4.340 0.000 0.000 0.212 168 L C 2.386 179.215 176.870 -0.069 0.000 1.073 168 L CA 1.908 56.776 54.840 0.046 0.000 0.753 168 L CB -1.001 41.103 42.059 0.076 0.000 0.890 168 L HN -0.039 nan 8.230 nan 0.000 0.432 169 R N -0.817 119.612 120.500 -0.118 0.000 2.096 169 R HA -0.232 4.108 4.340 0.000 0.000 0.240 169 R C 2.488 178.692 176.300 -0.159 0.000 1.139 169 R CA 2.049 58.062 56.100 -0.145 0.000 0.952 169 R CB -0.438 29.770 30.300 -0.152 0.000 0.854 169 R HN 0.428 nan 8.270 nan 0.000 0.436 170 R N -0.183 120.187 120.500 -0.216 0.000 2.073 170 R HA -0.179 4.161 4.340 0.000 0.000 0.234 170 R C 2.018 178.300 176.300 -0.030 0.000 1.134 170 R CA 1.672 57.662 56.100 -0.184 0.000 0.952 170 R CB -0.241 29.880 30.300 -0.299 0.000 0.850 170 R HN 0.199 nan 8.270 nan 0.000 0.433 171 Y N 0.870 121.218 120.300 0.079 0.000 2.163 171 Y HA -0.123 4.427 4.550 0.000 0.000 0.288 171 Y C 2.230 178.021 175.900 -0.182 0.000 1.136 171 Y CA 0.747 58.901 58.100 0.089 0.000 1.147 171 Y CB -0.796 37.724 38.460 0.099 0.000 0.987 171 Y HN 0.022 nan 8.280 nan 0.000 0.509 172 L N -0.257 120.917 121.223 -0.081 0.000 2.043 172 L HA -0.302 4.038 4.340 0.000 0.000 0.212 172 L C 2.507 179.218 176.870 -0.264 0.000 1.075 172 L CA 1.522 56.199 54.840 -0.270 0.000 0.752 172 L CB -0.467 41.408 42.059 -0.306 0.000 0.891 172 L HN 0.101 nan 8.230 nan 0.000 0.432 173 K N 0.328 120.631 120.400 -0.161 0.000 2.044 173 K HA -0.172 4.149 4.320 0.000 0.000 0.210 173 K C 1.756 178.280 176.600 -0.128 0.000 1.049 173 K CA 1.630 57.842 56.287 -0.125 0.000 0.927 173 K CB -0.262 32.191 32.500 -0.078 0.000 0.713 173 K HN 0.288 nan 8.250 nan 0.000 0.443 174 N N -1.438 117.201 118.700 -0.100 0.000 2.415 174 N HA 0.019 4.759 4.740 0.000 0.000 0.176 174 N C 1.395 176.688 175.510 -0.362 0.000 1.042 174 N CA 1.180 54.200 53.050 -0.049 0.000 0.902 174 N CB 0.248 38.871 38.487 0.226 0.000 0.986 174 N HN 0.332 nan 8.380 nan 0.000 0.447 175 G N -0.071 108.157 108.800 -0.953 0.000 2.939 175 G HA2 -0.072 3.888 3.960 0.000 0.000 0.216 175 G HA3 -0.072 3.888 3.960 0.000 0.000 0.216 175 G C 1.245 175.616 174.900 -0.881 0.000 1.125 175 G CA -0.257 43.721 45.100 -1.870 0.000 0.766 175 G HN 0.256 nan 8.290 nan 0.000 0.541 176 N N 1.266 119.659 118.700 -0.512 0.000 2.094 176 N HA -0.179 4.561 4.740 0.000 0.000 0.191 176 N C 2.463 177.870 175.510 -0.171 0.000 1.023 176 N CA 1.362 54.240 53.050 -0.286 0.000 0.857 176 N CB -0.040 38.314 38.487 -0.221 0.000 1.013 176 N HN 0.231 nan 8.380 nan 0.000 0.426 177 A N 0.268 122.992 122.820 -0.159 0.000 1.883 177 A HA -0.127 4.193 4.320 0.000 0.000 0.217 177 A C 2.335 179.890 177.584 -0.048 0.000 1.186 177 A CA 2.156 54.148 52.037 -0.076 0.000 0.624 177 A CB -1.110 17.857 19.000 -0.055 0.000 0.822 177 A HN 0.436 nan 8.150 nan 0.000 0.444 178 T N 0.381 114.880 114.554 -0.092 0.000 2.821 178 T HA -0.020 4.330 4.350 0.000 0.000 0.267 178 T C 1.786 176.517 174.700 0.053 0.000 1.046 178 T CA 1.325 63.430 62.100 0.009 0.000 1.139 178 T CB -0.350 68.575 68.868 0.095 0.000 0.871 178 T HN 0.347 nan 8.240 nan 0.000 0.454 179 L N 0.477 121.689 121.223 -0.019 0.000 2.083 179 L HA 0.015 4.355 4.340 0.000 0.000 0.209 179 L C 2.225 179.182 176.870 0.145 0.000 1.083 179 L CA 0.999 55.894 54.840 0.091 0.000 0.752 179 L CB -0.531 41.537 42.059 0.016 0.000 0.899 179 L HN 0.244 nan 8.230 nan 0.000 0.433 180 L N -0.041 121.236 121.223 0.090 0.000 2.551 180 L HA -0.070 4.270 4.340 0.000 0.000 0.228 180 L C 1.457 178.411 176.870 0.141 0.000 1.153 180 L CA -0.123 54.780 54.840 0.105 0.000 0.851 180 L CB -0.504 41.593 42.059 0.064 0.000 0.959 180 L HN 0.313 nan 8.230 nan 0.000 0.451 181 R N -0.059 120.539 120.500 0.163 0.000 2.697 181 R HA 0.073 4.413 4.340 0.000 0.000 0.265 181 R C -0.469 176.020 176.300 0.314 0.000 1.009 181 R CA 0.607 56.819 56.100 0.186 0.000 1.099 181 R CB 0.399 30.773 30.300 0.124 0.000 0.965 181 R HN -0.181 nan 8.270 nan 0.000 0.428 182 T N 2.263 116.989 114.554 0.287 0.000 3.105 182 T HA 0.237 4.587 4.350 0.000 0.000 0.321 182 T C -1.869 173.018 174.700 0.311 0.000 1.135 182 T CA -0.824 61.488 62.100 0.354 0.000 1.053 182 T CB 1.144 70.157 68.868 0.243 0.000 1.133 182 T HN 0.691 nan 8.240 nan 0.000 0.463 183 D N 2.557 123.185 120.400 0.379 0.000 2.408 183 D HA 0.395 5.035 4.640 0.000 0.000 0.243 183 D C -0.244 176.169 176.300 0.189 0.000 1.075 183 D CA -0.350 53.802 54.000 0.252 0.000 0.832 183 D CB 1.959 42.903 40.800 0.240 0.000 1.162 183 D HN 0.345 nan 8.370 nan 0.000 0.515 184 S N 2.694 118.465 115.700 0.118 0.000 2.576 184 S HA 0.299 4.770 4.470 0.000 0.000 0.276 184 S C -2.086 172.512 174.600 -0.002 0.000 1.339 184 S CA -0.922 57.285 58.200 0.012 0.000 1.039 184 S CB 0.752 63.989 63.200 0.063 0.000 0.902 184 S HN 0.364 nan 8.310 nan 0.000 0.516 185 P HA 0.171 nan 4.420 nan 0.000 0.271 185 P C -1.010 176.337 177.300 0.078 0.000 1.218 185 P CA -0.228 62.904 63.100 0.053 0.000 0.780 185 P CB 0.466 32.079 31.700 -0.145 0.000 0.901 186 K N 1.433 121.921 120.400 0.146 0.000 2.206 186 K HA 0.682 5.003 4.320 0.000 0.000 0.264 186 K C -0.376 176.343 176.600 0.198 0.000 0.967 186 K CA -0.682 55.684 56.287 0.132 0.000 0.844 186 K CB 2.113 34.682 32.500 0.115 0.000 1.099 186 K HN 0.508 nan 8.250 nan 0.000 0.441 187 A N 2.957 125.880 122.820 0.171 0.000 2.380 187 A HA 0.684 5.004 4.320 0.000 0.000 0.315 187 A C -1.096 176.657 177.584 0.282 0.000 1.101 187 A CA -0.640 51.521 52.037 0.206 0.000 0.771 187 A CB 1.039 20.085 19.000 0.077 0.000 1.287 187 A HN 0.949 nan 8.150 nan 0.000 0.436 188 H N -1.269 117.922 119.070 0.202 0.000 3.042 188 H HA 0.629 5.185 4.556 0.000 0.000 0.346 188 H C -2.257 173.271 175.328 0.335 0.000 1.294 188 H CA -0.844 55.327 56.048 0.206 0.000 1.141 188 H CB 0.715 30.567 29.762 0.150 0.000 1.872 188 H HN 0.461 nan 8.280 nan 0.000 0.541 189 V N 2.387 122.513 119.914 0.353 0.000 2.398 189 V HA 0.361 4.481 4.120 0.000 0.000 0.286 189 V C 0.645 177.050 176.094 0.518 0.000 1.026 189 V CA -0.225 62.327 62.300 0.421 0.000 0.868 189 V CB 1.366 33.505 31.823 0.526 0.000 0.982 189 V HN 0.999 nan 8.190 nan 0.000 0.443 190 T N 0.890 115.669 114.554 0.375 0.000 2.943 190 T HA 0.512 4.862 4.350 0.000 0.000 0.284 190 T C -0.588 173.928 174.700 -0.308 0.000 1.015 190 T CA -0.612 61.583 62.100 0.157 0.000 1.042 190 T CB 1.737 70.760 68.868 0.259 0.000 1.055 190 T HN 0.699 nan 8.240 nan 0.000 0.500 191 H N 1.150 119.670 119.070 -0.916 0.000 2.609 191 H HA 0.387 4.943 4.556 0.000 0.000 0.344 191 H C -1.076 173.655 175.328 -0.994 0.000 1.040 191 H CA -0.493 54.891 56.048 -1.107 0.000 1.216 191 H CB 1.060 29.742 29.762 -1.799 0.000 1.529 191 H HN 0.791 nan 8.280 nan 0.000 0.519 192 H N 2.093 120.882 119.070 -0.468 0.000 2.895 192 H HA 0.219 4.775 4.556 0.000 0.000 0.373 192 H C -0.325 174.840 175.328 -0.272 0.000 1.174 192 H CA -0.823 55.081 56.048 -0.240 0.000 1.144 192 H CB 1.970 31.610 29.762 -0.204 0.000 1.793 192 H HN 0.466 nan 8.280 nan 0.000 0.551 193 S N 1.751 117.440 115.700 -0.019 0.000 2.580 193 S HA 0.372 4.842 4.470 0.000 0.000 0.274 193 S C 0.507 175.063 174.600 -0.072 0.000 1.329 193 S CA -0.688 57.482 58.200 -0.050 0.000 1.036 193 S CB 0.790 63.986 63.200 -0.007 0.000 0.919 193 S HN 0.312 nan 8.310 nan 0.000 0.515 194 R N 0.840 121.288 120.500 -0.087 0.000 2.912 194 R HA 0.530 4.870 4.340 0.000 0.000 0.262 194 R C -2.925 173.340 176.300 -0.059 0.000 1.057 194 R CA -2.320 53.730 56.100 -0.082 0.000 0.981 194 R CB 0.036 30.269 30.300 -0.112 0.000 1.201 194 R HN 0.361 nan 8.270 nan 0.000 0.484 195 P HA 0.043 nan 4.420 nan 0.000 0.269 195 P C -0.125 177.153 177.300 -0.037 0.000 1.215 195 P CA 0.207 63.284 63.100 -0.037 0.000 0.780 195 P CB 0.533 32.213 31.700 -0.033 0.000 0.898 196 E N 1.154 121.338 120.200 -0.027 0.000 3.304 196 E HA -0.247 4.103 4.350 0.000 0.000 0.365 196 E C 0.284 176.867 176.600 -0.028 0.000 1.512 196 E CA 1.889 58.274 56.400 -0.024 0.000 1.642 196 E CB -1.687 27.999 29.700 -0.025 0.000 1.738 196 E HN 0.790 nan 8.360 nan 0.000 0.483 197 D N 1.871 122.252 120.400 -0.032 0.000 2.895 197 D HA 0.234 4.874 4.640 0.000 0.000 0.258 197 D C -0.055 176.214 176.300 -0.051 0.000 1.311 197 D CA -0.069 53.912 54.000 -0.032 0.000 0.843 197 D CB 0.170 40.956 40.800 -0.025 0.000 1.055 197 D HN 0.024 nan 8.370 nan 0.000 0.486 198 K N 0.219 120.578 120.400 -0.068 0.000 2.435 198 K HA 0.624 4.944 4.320 0.000 0.000 0.251 198 K C -0.334 176.182 176.600 -0.141 0.000 0.954 198 K CA -1.005 55.217 56.287 -0.107 0.000 0.820 198 K CB 3.033 35.468 32.500 -0.109 0.000 1.292 198 K HN 0.093 nan 8.250 nan 0.000 0.436 199 V N -2.202 117.580 119.914 -0.219 0.000 3.130 199 V HA 0.674 4.794 4.120 0.000 0.000 0.310 199 V C -0.578 175.272 176.094 -0.406 0.000 1.158 199 V CA -0.645 61.457 62.300 -0.330 0.000 1.029 199 V CB 2.048 33.586 31.823 -0.476 0.000 1.057 199 V HN 0.659 nan 8.190 nan 0.000 0.436 200 T N 3.709 117.998 114.554 -0.441 0.000 2.779 200 T HA 0.667 5.017 4.350 0.000 0.000 0.280 200 T C -0.417 173.995 174.700 -0.481 0.000 0.987 200 T CA -0.232 61.631 62.100 -0.395 0.000 0.966 200 T CB 0.846 69.569 68.868 -0.243 0.000 0.933 200 T HN 0.646 nan 8.240 nan 0.000 0.442 201 L N 3.613 124.525 121.223 -0.520 0.000 2.282 201 L HA 0.637 4.978 4.340 0.000 0.000 0.288 201 L C 0.244 177.005 176.870 -0.182 0.000 1.033 201 L CA -0.863 53.729 54.840 -0.413 0.000 0.807 201 L CB 1.263 42.941 42.059 -0.636 0.000 1.209 201 L HN 0.408 nan 8.230 nan 0.000 0.423 202 R N 2.682 123.218 120.500 0.061 0.000 2.409 202 R HA 0.394 4.734 4.340 0.000 0.000 0.313 202 R C -1.204 175.228 176.300 0.221 0.000 0.953 202 R CA -0.280 55.853 56.100 0.055 0.000 0.849 202 R CB 1.406 31.579 30.300 -0.212 0.000 1.171 202 R HN 0.707 nan 8.270 nan 0.000 0.458 203 c N 6.776 125.560 118.600 0.307 0.000 2.265 203 c HA 0.569 5.139 4.570 0.000 0.000 0.332 203 c C -0.977 173.132 174.090 0.032 0.000 1.248 203 c CA -0.614 55.812 56.329 0.162 0.000 1.727 203 c CB -0.774 41.702 42.510 -0.056 0.000 2.348 203 c HN 0.890 nan 8.230 nan 0.000 0.519 204 W N 4.433 125.712 121.300 -0.035 0.000 2.469 204 W HA 0.614 5.274 4.660 0.000 0.000 0.320 204 W C 0.017 176.583 176.519 0.078 0.000 1.086 204 W CA -0.405 56.961 57.345 0.035 0.000 1.211 204 W CB 1.349 30.705 29.460 -0.173 0.000 1.298 204 W HN 0.904 nan 8.180 nan 0.000 0.525 205 A N 4.482 127.555 122.820 0.421 0.000 2.319 205 A HA 0.897 5.217 4.320 0.000 0.000 0.310 205 A C -1.353 176.596 177.584 0.609 0.000 1.152 205 A CA -0.597 51.662 52.037 0.369 0.000 0.783 205 A CB 0.607 19.679 19.000 0.119 0.000 1.184 205 A HN 0.696 nan 8.150 nan 0.000 0.474 206 L N 1.238 122.768 121.223 0.511 0.000 2.371 206 L HA 0.742 5.083 4.340 0.000 0.000 0.262 206 L C 1.136 178.190 176.870 0.306 0.000 1.006 206 L CA -0.256 54.821 54.840 0.394 0.000 0.818 206 L CB 2.164 44.400 42.059 0.294 0.000 1.354 206 L HN 1.262 nan 8.230 nan 0.000 0.415 207 G N 1.342 110.214 108.800 0.121 0.000 2.143 207 G HA2 -0.290 3.670 3.960 0.000 0.000 0.248 207 G HA3 -0.290 3.670 3.960 0.000 0.000 0.248 207 G C -0.271 174.700 174.900 0.119 0.000 0.991 207 G CA 0.538 45.682 45.100 0.074 0.000 0.689 207 G HN 0.551 nan 8.290 nan 0.000 0.522 208 F N -1.300 118.718 119.950 0.112 0.000 2.440 208 F HA 0.874 5.401 4.527 0.000 0.000 0.328 208 F C -0.219 175.773 175.800 0.321 0.000 1.070 208 F CA -2.564 55.466 58.000 0.050 0.000 1.011 208 F CB 1.212 40.061 39.000 -0.252 0.000 1.226 208 F HN 0.218 nan 8.300 nan 0.000 0.491 209 Y N 2.005 122.556 120.300 0.418 0.000 2.424 209 Y HA 0.480 5.030 4.550 0.000 0.000 0.323 209 Y C -3.082 173.122 175.900 0.507 0.000 1.174 209 Y CA -2.313 56.067 58.100 0.467 0.000 1.060 209 Y CB 2.156 40.802 38.460 0.310 0.000 1.314 209 Y HN 0.454 nan 8.280 nan 0.000 0.439 210 P HA 0.307 nan 4.420 nan 0.000 0.289 210 P C -0.096 177.127 177.300 -0.128 0.000 1.299 210 P CA 0.447 63.070 63.100 -0.795 0.000 0.766 210 P CB 0.794 32.115 31.700 -0.631 0.000 1.226 211 A N -1.084 121.431 122.820 -0.509 0.000 2.015 211 A HA -0.067 4.253 4.320 0.000 0.000 0.219 211 A C 0.566 178.129 177.584 -0.035 0.000 1.163 211 A CA 1.144 52.852 52.037 -0.549 0.000 0.646 211 A CB -1.249 16.977 19.000 -1.290 0.000 0.806 211 A HN 0.433 nan 8.150 nan 0.000 0.448 212 D N -0.197 120.132 120.400 -0.118 0.000 2.450 212 D HA 0.423 5.063 4.640 0.000 0.000 0.247 212 D C -0.511 175.760 176.300 -0.048 0.000 1.162 212 D CA 0.869 54.809 54.000 -0.101 0.000 0.879 212 D CB 0.892 41.600 40.800 -0.154 0.000 1.163 212 D HN 0.383 nan 8.370 nan 0.000 0.472 213 I N 0.735 121.278 120.570 -0.046 0.000 2.908 213 I HA 0.216 4.386 4.170 0.000 0.000 0.300 213 I C -1.273 174.817 176.117 -0.046 0.000 1.385 213 I CA -0.285 60.969 61.300 -0.076 0.000 1.004 213 I CB 2.243 40.041 38.000 -0.338 0.000 1.309 213 I HN 0.117 nan 8.210 nan 0.000 0.449 214 T N 6.409 120.969 114.554 0.010 0.000 2.881 214 T HA 0.604 4.954 4.350 0.000 0.000 0.290 214 T C -0.965 173.811 174.700 0.125 0.000 1.000 214 T CA -0.471 61.664 62.100 0.060 0.000 0.978 214 T CB 1.407 70.301 68.868 0.043 0.000 0.997 214 T HN 0.291 nan 8.240 nan 0.000 0.443 215 L N 3.438 124.705 121.223 0.072 0.000 2.341 215 L HA 0.766 5.106 4.340 0.000 0.000 0.278 215 L C 0.321 177.242 176.870 0.085 0.000 1.005 215 L CA -0.902 53.967 54.840 0.048 0.000 0.818 215 L CB 2.009 44.065 42.059 -0.005 0.000 1.259 215 L HN 0.777 nan 8.230 nan 0.000 0.418 216 T N -2.204 112.406 114.554 0.092 0.000 2.900 216 T HA 0.572 4.922 4.350 0.000 0.000 0.295 216 T C -1.296 173.444 174.700 0.067 0.000 1.044 216 T CA -0.668 61.513 62.100 0.135 0.000 0.995 216 T CB 1.517 70.498 68.868 0.188 0.000 1.072 216 T HN 0.405 nan 8.240 nan 0.000 0.473 217 W N 1.025 122.436 121.300 0.184 0.000 2.551 217 W HA 0.600 5.260 4.660 0.000 0.000 0.330 217 W C 0.052 176.702 176.519 0.218 0.000 1.063 217 W CA -0.584 56.894 57.345 0.222 0.000 1.222 217 W CB 1.927 31.498 29.460 0.187 0.000 1.349 217 W HN 0.648 nan 8.180 nan 0.000 0.536 218 Q N 2.700 122.829 119.800 0.549 0.000 2.356 218 Q HA 0.416 4.756 4.340 0.000 0.000 0.270 218 Q C -1.330 174.855 176.000 0.308 0.000 1.058 218 Q CA -1.390 54.619 55.803 0.343 0.000 0.802 218 Q CB 2.716 31.596 28.738 0.237 0.000 1.303 218 Q HN 0.306 nan 8.270 nan 0.000 0.444 219 L N 3.786 125.098 121.223 0.148 0.000 2.261 219 L HA 0.307 4.647 4.340 0.000 0.000 0.289 219 L C -0.106 176.742 176.870 -0.037 0.000 1.059 219 L CA 0.545 55.324 54.840 -0.102 0.000 0.816 219 L CB -0.049 41.945 42.059 -0.109 0.000 1.191 219 L HN 0.668 nan 8.230 nan 0.000 0.431 220 N N 3.586 122.257 118.700 -0.048 0.000 2.900 220 N HA -0.199 4.541 4.740 0.000 0.000 0.240 220 N C 0.531 176.053 175.510 0.019 0.000 0.953 220 N CA 1.491 54.531 53.050 -0.016 0.000 0.950 220 N CB -1.461 37.022 38.487 -0.007 0.000 1.102 220 N HN 1.303 nan 8.380 nan 0.000 0.593 221 G N 0.466 109.296 108.800 0.050 0.000 2.980 221 G HA2 0.173 4.133 3.960 0.000 0.000 0.255 221 G HA3 0.173 4.133 3.960 0.000 0.000 0.255 221 G C -0.766 174.151 174.900 0.029 0.000 1.020 221 G CA 0.673 45.798 45.100 0.041 0.000 1.230 221 G HN 0.873 nan 8.290 nan 0.000 0.580 222 E N 0.121 120.344 120.200 0.038 0.000 3.745 222 E HA 0.213 4.563 4.350 0.000 0.000 0.349 222 E C -0.743 175.899 176.600 0.070 0.000 1.106 222 E CA -0.386 56.038 56.400 0.039 0.000 0.879 222 E CB -0.108 29.614 29.700 0.036 0.000 1.186 222 E HN 0.425 nan 8.360 nan 0.000 0.519 223 E N 3.874 124.111 120.200 0.062 0.000 2.289 223 E HA 0.277 4.627 4.350 0.000 0.000 0.278 223 E C -0.167 176.504 176.600 0.118 0.000 1.032 223 E CA -0.634 55.823 56.400 0.095 0.000 0.854 223 E CB 0.924 30.658 29.700 0.057 0.000 1.046 223 E HN 0.460 nan 8.360 nan 0.000 0.409 224 L N 5.268 126.599 121.223 0.180 0.000 2.395 224 L HA 0.152 4.492 4.340 0.000 0.000 0.268 224 L C 1.242 178.189 176.870 0.129 0.000 1.223 224 L CA 0.075 55.014 54.840 0.166 0.000 1.093 224 L CB -0.228 41.965 42.059 0.222 0.000 1.349 224 L HN 0.663 nan 8.230 nan 0.000 0.427 225 I N 0.796 121.418 120.570 0.086 0.000 2.235 225 I HA -0.235 3.935 4.170 0.000 0.000 0.241 225 I C 2.451 178.597 176.117 0.048 0.000 1.085 225 I CA 1.039 62.375 61.300 0.061 0.000 1.378 225 I CB 0.291 38.313 38.000 0.037 0.000 1.076 225 I HN 0.721 nan 8.210 nan 0.000 0.415 226 Q N 0.926 120.751 119.800 0.041 0.000 2.165 226 Q HA -0.275 4.065 4.340 0.000 0.000 0.215 226 Q C -0.583 175.431 176.000 0.023 0.000 1.010 226 Q CA 2.391 58.210 55.803 0.027 0.000 0.896 226 Q CB -0.018 28.736 28.738 0.025 0.000 0.956 226 Q HN 0.738 nan 8.270 nan 0.000 0.413 227 D N -1.213 119.203 120.400 0.028 0.000 2.634 227 D HA 0.156 4.796 4.640 0.000 0.000 0.236 227 D C -0.601 175.711 176.300 0.019 0.000 1.323 227 D CA -0.088 53.923 54.000 0.017 0.000 0.884 227 D CB -0.664 40.136 40.800 0.001 0.000 1.496 227 D HN 0.395 nan 8.370 nan 0.000 0.525 228 M N -0.804 118.825 119.600 0.049 0.000 2.423 228 M HA 0.634 5.114 4.480 0.000 0.000 0.335 228 M C -0.437 175.904 176.300 0.068 0.000 1.177 228 M CA -0.514 54.827 55.300 0.068 0.000 1.038 228 M CB 2.631 35.330 32.600 0.165 0.000 1.641 228 M HN 0.111 nan 8.290 nan 0.000 0.455 229 E N 3.873 124.130 120.200 0.095 0.000 2.277 229 E HA 0.704 5.054 4.350 0.000 0.000 0.274 229 E C -1.407 175.268 176.600 0.125 0.000 1.022 229 E CA -0.821 55.647 56.400 0.114 0.000 0.853 229 E CB 1.272 31.078 29.700 0.177 0.000 1.086 229 E HN 0.768 nan 8.360 nan 0.000 0.397 230 L N 0.627 121.779 121.223 -0.118 0.000 2.502 230 L HA 0.744 5.084 4.340 0.000 0.000 0.253 230 L C -0.870 175.539 176.870 -0.768 0.000 1.070 230 L CA -1.249 53.331 54.840 -0.434 0.000 0.871 230 L CB 1.234 43.169 42.059 -0.208 0.000 1.487 230 L HN 0.366 nan 8.230 nan 0.000 0.408 231 V N -2.195 117.102 119.914 -1.027 0.000 2.769 231 V HA 0.574 4.694 4.120 0.000 0.000 0.312 231 V C -0.041 175.821 176.094 -0.387 0.000 1.058 231 V CA -0.728 61.125 62.300 -0.746 0.000 0.952 231 V CB 1.580 32.834 31.823 -0.948 0.000 1.019 231 V HN 0.778 nan 8.190 nan 0.000 0.445 232 E N 1.526 121.588 120.200 -0.229 0.000 2.413 232 E HA 0.145 4.495 4.350 0.000 0.000 0.263 232 E C 0.313 176.869 176.600 -0.074 0.000 1.015 232 E CA 0.199 56.528 56.400 -0.119 0.000 0.916 232 E CB 0.640 30.298 29.700 -0.070 0.000 0.947 232 E HN 0.852 nan 8.360 nan 0.000 0.440 233 T N 4.126 118.674 114.554 -0.009 0.000 2.934 233 T HA 0.111 4.461 4.350 0.000 0.000 0.306 233 T C 0.645 175.429 174.700 0.140 0.000 1.042 233 T CA 0.304 62.463 62.100 0.099 0.000 1.145 233 T CB 0.154 69.092 68.868 0.117 0.000 0.982 233 T HN 0.372 nan 8.240 nan 0.000 0.544 234 R N 2.685 123.318 120.500 0.220 0.000 2.725 234 R HA 0.530 4.870 4.340 0.000 0.000 0.277 234 R C -3.358 173.074 176.300 0.221 0.000 0.987 234 R CA -2.472 53.752 56.100 0.207 0.000 0.901 234 R CB 1.424 31.790 30.300 0.109 0.000 1.207 234 R HN 0.270 nan 8.270 nan 0.000 0.463 235 P HA 0.062 nan 4.420 nan 0.000 0.271 235 P C 0.102 177.293 177.300 -0.183 0.000 1.220 235 P CA -0.054 62.890 63.100 -0.260 0.000 0.768 235 P CB 1.515 33.087 31.700 -0.215 0.000 0.848 236 A N 3.257 125.920 122.820 -0.261 0.000 2.119 236 A HA 0.267 4.587 4.320 0.000 0.000 0.216 236 A C 1.677 179.188 177.584 -0.122 0.000 1.152 236 A CA 1.357 53.312 52.037 -0.136 0.000 0.708 236 A CB -1.168 17.755 19.000 -0.128 0.000 0.805 236 A HN 0.699 nan 8.150 nan 0.000 0.460 237 G N -0.195 108.501 108.800 -0.173 0.000 2.201 237 G HA2 -0.226 3.734 3.960 0.000 0.000 0.212 237 G HA3 -0.226 3.734 3.960 0.000 0.000 0.212 237 G C 0.229 175.054 174.900 -0.125 0.000 0.994 237 G CA 0.697 45.722 45.100 -0.125 0.000 0.644 237 G HN 0.828 nan 8.290 nan 0.000 0.508 238 D N -0.388 119.922 120.400 -0.149 0.000 2.501 238 D HA 0.457 5.097 4.640 0.000 0.000 0.224 238 D C 1.622 177.832 176.300 -0.150 0.000 1.202 238 D CA 0.456 54.382 54.000 -0.124 0.000 0.829 238 D CB -0.220 40.523 40.800 -0.094 0.000 1.023 238 D HN 1.526 nan 8.370 nan 0.000 0.499 239 G N 0.165 108.838 108.800 -0.211 0.000 2.234 239 G HA2 -0.265 3.695 3.960 0.000 0.000 0.235 239 G HA3 -0.265 3.695 3.960 0.000 0.000 0.235 239 G C 0.546 175.304 174.900 -0.236 0.000 0.997 239 G CA 0.421 45.393 45.100 -0.212 0.000 0.623 239 G HN 0.829 nan 8.290 nan 0.000 0.514 240 T N -1.446 112.935 114.554 -0.288 0.000 2.923 240 T HA 0.807 5.157 4.350 0.000 0.000 0.281 240 T C -0.190 174.119 174.700 -0.651 0.000 0.995 240 T CA -0.726 61.228 62.100 -0.243 0.000 0.985 240 T CB 2.177 70.982 68.868 -0.106 0.000 1.114 240 T HN 0.417 nan 8.240 nan 0.000 0.548 241 F N -0.337 119.327 119.950 -0.477 0.000 2.611 241 F HA 0.598 5.125 4.527 0.000 0.000 0.324 241 F C 0.278 175.520 175.800 -0.930 0.000 1.061 241 F CA -0.996 56.607 58.000 -0.661 0.000 0.954 241 F CB 2.443 41.047 39.000 -0.660 0.000 1.301 241 F HN 0.560 nan 8.300 nan 0.000 0.482 242 Q N 1.264 120.980 119.800 -0.141 0.000 2.397 242 Q HA 0.620 4.960 4.340 0.000 0.000 0.275 242 Q C -1.370 174.872 176.000 0.404 0.000 1.090 242 Q CA -1.237 54.692 55.803 0.209 0.000 0.809 242 Q CB 3.687 32.586 28.738 0.267 0.000 1.362 242 Q HN 0.509 nan 8.270 nan 0.000 0.431 243 K N 1.620 122.324 120.400 0.507 0.000 2.556 243 K HA 0.553 4.873 4.320 0.000 0.000 0.274 243 K C -1.884 174.820 176.600 0.172 0.000 0.966 243 K CA -0.636 55.791 56.287 0.233 0.000 0.865 243 K CB 2.039 34.673 32.500 0.223 0.000 1.444 243 K HN 0.754 nan 8.250 nan 0.000 0.433 244 W N 0.537 121.764 121.300 -0.122 0.000 3.062 244 W HA 0.826 5.486 4.660 0.000 0.000 0.336 244 W C -1.953 174.456 176.519 -0.183 0.000 1.224 244 W CA -1.131 56.025 57.345 -0.315 0.000 1.159 244 W CB 1.316 30.212 29.460 -0.941 0.000 1.454 244 W HN 0.695 nan 8.180 nan 0.000 0.569 245 A N 1.945 125.008 122.820 0.404 0.000 2.488 245 A HA 0.719 5.039 4.320 0.000 0.000 0.298 245 A C -0.903 177.037 177.584 0.594 0.000 1.044 245 A CA -0.421 51.875 52.037 0.431 0.000 0.693 245 A CB 1.586 20.745 19.000 0.266 0.000 1.272 245 A HN 0.969 nan 8.150 nan 0.000 0.402 246 S N 0.244 116.224 115.700 0.466 0.000 2.599 246 S HA 0.897 5.367 4.470 0.000 0.000 0.287 246 S C -0.452 174.075 174.600 -0.123 0.000 1.105 246 S CA -0.162 58.119 58.200 0.135 0.000 0.899 246 S CB 1.390 64.559 63.200 -0.052 0.000 1.100 246 S HN 2.105 nan 8.310 nan 0.000 0.482 247 V N -1.369 118.244 119.914 -0.501 0.000 3.007 247 V HA 0.873 4.993 4.120 0.000 0.000 0.311 247 V C -0.887 174.906 176.094 -0.502 0.000 1.120 247 V CA -0.931 61.060 62.300 -0.516 0.000 0.980 247 V CB 1.427 32.797 31.823 -0.756 0.000 1.033 247 V HN 0.817 nan 8.190 nan 0.000 0.429 248 V N 3.645 123.339 119.914 -0.367 0.000 2.398 248 V HA 0.751 4.871 4.120 0.000 0.000 0.286 248 V C 0.177 176.052 176.094 -0.364 0.000 1.026 248 V CA 0.012 62.113 62.300 -0.332 0.000 0.868 248 V CB 1.297 32.994 31.823 -0.209 0.000 0.982 248 V HN 1.187 nan 8.190 nan 0.000 0.443 249 V N 3.533 123.196 119.914 -0.418 0.000 3.102 249 V HA 0.788 4.908 4.120 0.000 0.000 0.312 249 V C -2.923 173.032 176.094 -0.232 0.000 1.135 249 V CA -3.025 59.025 62.300 -0.417 0.000 1.022 249 V CB 2.268 33.595 31.823 -0.826 0.000 1.056 249 V HN 0.625 nan 8.190 nan 0.000 0.436 250 P HA 0.231 nan 4.420 nan 0.000 0.268 250 P C -0.392 176.868 177.300 -0.067 0.000 1.204 250 P CA -0.153 62.896 63.100 -0.085 0.000 0.768 250 P CB 0.335 31.995 31.700 -0.066 0.000 0.842 251 L N 3.418 124.611 121.223 -0.049 0.000 2.578 251 L HA 0.215 4.555 4.340 0.000 0.000 0.279 251 L C 1.464 178.346 176.870 0.020 0.000 1.227 251 L CA 2.125 56.963 54.840 -0.004 0.000 0.900 251 L CB -1.094 40.965 42.059 0.000 0.000 1.144 251 L HN 0.805 nan 8.230 nan 0.000 0.496 252 G N 3.175 112.017 108.800 0.070 0.000 2.241 252 G HA2 -0.262 3.699 3.960 0.000 0.000 0.244 252 G HA3 -0.262 3.699 3.960 0.000 0.000 0.244 252 G C 0.884 175.848 174.900 0.106 0.000 0.998 252 G CA 0.321 45.473 45.100 0.086 0.000 0.621 252 G HN 0.550 nan 8.290 nan 0.000 0.519 253 K N 0.592 121.033 120.400 0.068 0.000 2.399 253 K HA 0.340 4.660 4.320 0.000 0.000 0.204 253 K C 1.589 178.419 176.600 0.383 0.000 1.023 253 K CA 0.411 56.730 56.287 0.054 0.000 1.127 253 K CB 0.529 32.910 32.500 -0.199 0.000 0.856 253 K HN 0.484 nan 8.250 nan 0.000 0.514 254 E N 0.843 121.249 120.200 0.343 0.000 2.118 254 E HA -0.162 4.188 4.350 0.000 0.000 0.195 254 E C 1.385 178.319 176.600 0.557 0.000 0.992 254 E CA 1.090 57.730 56.400 0.400 0.000 0.804 254 E CB 0.091 30.045 29.700 0.422 0.000 0.741 254 E HN 0.112 nan 8.360 nan 0.000 0.458 255 Q N -0.667 119.434 119.800 0.501 0.000 2.515 255 Q HA -0.063 4.277 4.340 0.000 0.000 0.212 255 Q C 0.760 176.955 176.000 0.325 0.000 0.970 255 Q CA 0.684 56.714 55.803 0.377 0.000 0.941 255 Q CB 0.002 28.881 28.738 0.234 0.000 0.998 255 Q HN 0.492 nan 8.270 nan 0.000 0.518 256 Y N -1.319 119.095 120.300 0.191 0.000 2.490 256 Y HA 0.025 4.575 4.550 0.000 0.000 0.281 256 Y C -0.031 175.727 175.900 -0.236 0.000 1.174 256 Y CA -0.159 57.904 58.100 -0.062 0.000 1.295 256 Y CB 0.217 38.547 38.460 -0.217 0.000 1.062 256 Y HN -0.017 nan 8.280 nan 0.000 0.522 257 Y N -0.656 119.852 120.300 0.346 0.000 2.429 257 Y HA 0.528 5.078 4.550 0.000 0.000 0.342 257 Y C 0.351 176.540 175.900 0.481 0.000 1.004 257 Y CA -1.625 56.720 58.100 0.410 0.000 1.075 257 Y CB 1.620 40.288 38.460 0.347 0.000 1.214 257 Y HN -0.219 nan 8.280 nan 0.000 0.455 258 T N -1.443 113.457 114.554 0.578 0.000 2.893 258 T HA 0.513 4.863 4.350 0.000 0.000 0.291 258 T C -1.036 173.657 174.700 -0.011 0.000 1.028 258 T CA -0.846 61.412 62.100 0.263 0.000 0.995 258 T CB 1.379 70.292 68.868 0.074 0.000 1.051 258 T HN 0.796 nan 8.240 nan 0.000 0.470 259 c N 3.286 121.531 118.600 -0.592 0.000 2.355 259 c HA 0.622 5.192 4.570 0.000 0.000 0.332 259 c C -0.380 173.350 174.090 -0.600 0.000 1.255 259 c CA -0.344 55.431 56.329 -0.923 0.000 1.792 259 c CB -0.672 41.049 42.510 -1.314 0.000 2.300 259 c HN 0.992 nan 8.230 nan 0.000 0.515 260 H N 3.796 122.658 119.070 -0.347 0.000 2.495 260 H HA 0.552 5.108 4.556 0.000 0.000 0.348 260 H C -0.903 174.187 175.328 -0.396 0.000 1.113 260 H CA -0.455 55.384 56.048 -0.348 0.000 1.195 260 H CB 1.937 31.543 29.762 -0.261 0.000 1.521 260 H HN 0.492 nan 8.280 nan 0.000 0.509 261 V N 4.299 123.964 119.914 -0.414 0.000 2.444 261 V HA 0.192 4.312 4.120 0.000 0.000 0.294 261 V C -1.039 174.805 176.094 -0.417 0.000 1.022 261 V CA -0.789 61.329 62.300 -0.302 0.000 0.850 261 V CB 0.796 32.496 31.823 -0.204 0.000 0.992 261 V HN 0.609 nan 8.190 nan 0.000 0.426 262 Y N 3.884 124.163 120.300 -0.035 0.000 2.334 262 Y HA 0.662 5.213 4.550 0.000 0.000 0.336 262 Y C 0.144 176.040 175.900 -0.006 0.000 0.960 262 Y CA -0.385 57.705 58.100 -0.017 0.000 1.164 262 Y CB 1.187 39.628 38.460 -0.032 0.000 1.155 262 Y HN 0.662 nan 8.280 nan 0.000 0.478 263 H N 2.295 121.373 119.070 0.014 0.000 2.974 263 H HA 0.163 4.719 4.556 0.000 0.000 0.366 263 H C 0.022 175.354 175.328 0.006 0.000 1.155 263 H CA -0.513 55.516 56.048 -0.033 0.000 1.186 263 H CB 2.020 31.725 29.762 -0.095 0.000 1.799 263 H HN 0.819 nan 8.280 nan 0.000 0.541 264 Q N 2.058 121.611 119.800 -0.411 0.000 2.197 264 Q HA -0.116 4.224 4.340 0.000 0.000 0.207 264 Q C 1.846 177.866 176.000 0.032 0.000 0.984 264 Q CA 1.860 57.556 55.803 -0.179 0.000 0.869 264 Q CB 0.079 28.668 28.738 -0.248 0.000 0.906 264 Q HN 0.792 nan 8.270 nan 0.000 0.426 265 G N 0.086 109.049 108.800 0.271 0.000 2.511 265 G HA2 -0.005 3.955 3.960 0.000 0.000 0.217 265 G HA3 -0.005 3.955 3.960 0.000 0.000 0.217 265 G C 0.401 175.414 174.900 0.188 0.000 1.133 265 G CA -0.087 45.192 45.100 0.299 0.000 0.792 265 G HN 0.107 nan 8.290 nan 0.000 0.539 266 L N 0.916 122.243 121.223 0.173 0.000 2.331 266 L HA 0.222 4.562 4.340 0.000 0.000 0.278 266 L C -0.989 175.920 176.870 0.064 0.000 1.106 266 L CA -1.595 53.302 54.840 0.095 0.000 0.824 266 L CB 1.527 43.626 42.059 0.067 0.000 1.142 266 L HN -0.045 nan 8.230 nan 0.000 0.443 267 P HA -0.161 nan 4.420 nan 0.000 0.216 267 P C -0.455 176.864 177.300 0.031 0.000 1.150 267 P CA 1.205 64.327 63.100 0.036 0.000 0.843 267 P CB 0.213 31.930 31.700 0.028 0.000 0.787 268 E N -3.148 117.066 120.200 0.023 0.000 2.430 268 E HA 0.481 4.831 4.350 0.000 0.000 0.279 268 E C -3.146 173.448 176.600 -0.011 0.000 1.003 268 E CA -2.496 53.915 56.400 0.018 0.000 0.801 268 E CB 0.671 30.379 29.700 0.014 0.000 1.313 268 E HN -0.279 nan 8.360 nan 0.000 0.459 269 P HA 0.094 nan 4.420 nan 0.000 0.269 269 P C -0.731 176.469 177.300 -0.166 0.000 1.209 269 P CA -0.060 62.939 63.100 -0.169 0.000 0.776 269 P CB 0.393 31.911 31.700 -0.304 0.000 0.876 270 L N 1.745 122.837 121.223 -0.217 0.000 2.375 270 L HA 0.399 4.739 4.340 0.000 0.000 0.271 270 L C 0.563 177.267 176.870 -0.276 0.000 1.107 270 L CA 0.043 54.772 54.840 -0.185 0.000 0.806 270 L CB 0.782 42.750 42.059 -0.152 0.000 1.146 270 L HN 0.292 nan 8.230 nan 0.000 0.447 271 T N 3.729 118.126 114.554 -0.262 0.000 2.840 271 T HA 0.683 5.033 4.350 0.000 0.000 0.287 271 T C -0.553 173.984 174.700 -0.272 0.000 0.991 271 T CA -0.405 61.443 62.100 -0.419 0.000 0.964 271 T CB 1.246 69.914 68.868 -0.333 0.000 0.954 271 T HN 0.159 nan 8.240 nan 0.000 0.438 272 L N 3.341 124.388 121.223 -0.293 0.000 2.333 272 L HA 0.808 5.148 4.340 0.000 0.000 0.263 272 L C 0.121 176.956 176.870 -0.058 0.000 1.014 272 L CA -0.990 53.770 54.840 -0.133 0.000 0.820 272 L CB 1.940 43.941 42.059 -0.097 0.000 1.352 272 L HN 0.627 nan 8.230 nan 0.000 0.421 273 R N -0.457 120.087 120.500 0.073 0.000 2.831 273 R HA 0.382 4.723 4.340 0.000 0.000 0.266 273 R C -1.339 175.158 176.300 0.328 0.000 1.051 273 R CA -0.872 55.370 56.100 0.237 0.000 0.943 273 R CB 1.186 31.618 30.300 0.220 0.000 1.228 273 R HN 0.706 nan 8.270 nan 0.000 0.467 274 W N 3.136 124.584 121.300 0.247 0.000 2.322 274 W HA 0.024 4.684 4.660 0.000 0.000 0.328 274 W C -0.310 176.290 176.519 0.135 0.000 1.395 274 W CA 0.431 57.902 57.345 0.210 0.000 1.267 274 W CB 0.574 30.182 29.460 0.246 0.000 1.259 274 W HN 0.713 nan 8.180 nan 0.000 0.560 275 E N 0.000 119.754 120.200 -0.743 0.000 2.725 275 E HA 0.000 4.350 4.350 0.000 0.000 0.291 275 E CA 0.000 55.920 56.400 -0.800 0.000 0.976 275 E CB 0.000 29.126 29.700 -0.956 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440