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 3cpl_1_C DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGNATLL RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL 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 4.512 3.960 0.921 0.000 0.244 1 G C 0.000 174.756 174.900 -0.241 0.000 0.946 1 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 2 P HA 0.303 nan 4.420 nan 0.000 0.273 2 P C -0.604 176.375 177.300 -0.536 0.000 1.248 2 P CA 0.451 63.397 63.100 -0.257 0.000 0.817 2 P CB 0.249 31.860 31.700 -0.148 0.000 0.995 3 H N -2.213 116.704 119.070 -0.254 0.000 3.068 3 H HA 0.478 5.586 4.556 0.920 0.000 0.342 3 H C -0.996 174.219 175.328 -0.189 0.000 1.284 3 H CA -0.471 55.408 56.048 -0.281 0.000 1.181 3 H CB 1.847 31.285 29.762 -0.541 0.000 1.898 3 H HN 0.484 nan 8.280 nan 0.000 0.540 4 S N 1.321 117.031 115.700 0.018 0.000 2.547 4 S HA 0.546 5.568 4.470 0.921 0.000 0.270 4 S C -0.880 173.780 174.600 0.101 0.000 1.150 4 S CA -0.949 57.281 58.200 0.049 0.000 0.850 4 S CB 2.750 65.976 63.200 0.043 0.000 1.118 4 S HN 0.571 nan 8.310 nan 0.000 0.461 5 M N 1.694 121.396 119.600 0.171 0.000 2.465 5 M HA 0.742 5.775 4.480 0.921 0.000 0.316 5 M C -1.131 175.380 176.300 0.353 0.000 1.121 5 M CA -0.417 55.051 55.300 0.280 0.000 0.934 5 M CB 1.983 34.804 32.600 0.367 0.000 1.692 5 M HN 0.940 nan 8.290 nan 0.000 0.444 6 R N 2.024 122.764 120.500 0.399 0.000 2.668 6 R HA 0.525 5.417 4.340 0.921 0.000 0.272 6 R C -2.304 174.302 176.300 0.510 0.000 1.019 6 R CA -0.441 55.944 56.100 0.475 0.000 0.894 6 R CB 1.887 32.439 30.300 0.419 0.000 1.228 6 R HN 0.680 nan 8.270 nan 0.000 0.460 7 Y N 2.596 123.191 120.300 0.492 0.000 2.341 7 Y HA 0.429 5.529 4.550 0.917 0.000 0.338 7 Y C -0.742 175.518 175.900 0.599 0.000 0.965 7 Y CA -0.443 57.940 58.100 0.471 0.000 1.108 7 Y CB 1.400 40.035 38.460 0.292 0.000 1.180 7 Y HN 0.395 nan 8.280 nan 0.000 0.458 8 F N 3.165 123.280 119.950 0.275 0.000 2.361 8 F HA 0.401 5.493 4.527 0.941 0.000 0.364 8 F C 0.094 175.961 175.800 0.112 0.000 1.117 8 F CA -0.707 57.395 58.000 0.171 0.000 1.071 8 F CB 0.937 40.046 39.000 0.182 0.000 1.188 8 F HN 0.389 nan 8.300 nan 0.000 0.464 9 E N 2.075 122.392 120.200 0.194 0.000 2.199 9 E HA 0.474 5.377 4.350 0.921 0.000 0.269 9 E C -0.961 175.613 176.600 -0.043 0.000 0.899 9 E CA -0.797 55.619 56.400 0.026 0.000 0.772 9 E CB 2.517 32.311 29.700 0.158 0.000 1.155 9 E HN 0.374 nan 8.360 nan 0.000 0.408 10 T N 1.226 115.643 114.554 -0.229 0.000 2.886 10 T HA 0.629 5.532 4.350 0.921 0.000 0.292 10 T C -1.117 173.472 174.700 -0.184 0.000 1.012 10 T CA -0.697 61.329 62.100 -0.123 0.000 0.982 10 T CB 1.524 70.353 68.868 -0.065 0.000 1.018 10 T HN 0.489 nan 8.240 nan 0.000 0.451 11 A N 2.546 125.366 122.820 -0.000 0.000 2.356 11 A HA 0.803 5.675 4.320 0.921 0.000 0.310 11 A C -0.819 176.861 177.584 0.159 0.000 1.075 11 A CA -0.647 51.462 52.037 0.118 0.000 0.746 11 A CB 1.101 20.271 19.000 0.283 0.000 1.221 11 A HN 0.669 nan 8.150 nan 0.000 0.443 12 V N 2.035 122.020 119.914 0.118 0.000 2.448 12 V HA 0.385 5.057 4.120 0.921 0.000 0.295 12 V C 0.656 176.815 176.094 0.108 0.000 1.025 12 V CA -0.554 61.803 62.300 0.096 0.000 0.859 12 V CB 1.655 33.505 31.823 0.045 0.000 0.988 12 V HN 0.924 nan 8.190 nan 0.000 0.431 13 S N 4.608 120.384 115.700 0.126 0.000 2.572 13 S HA 0.360 5.382 4.470 0.921 0.000 0.279 13 S C 0.116 174.759 174.600 0.071 0.000 1.341 13 S CA -0.311 57.963 58.200 0.123 0.000 1.043 13 S CB 0.187 63.503 63.200 0.193 0.000 0.887 13 S HN 0.652 nan 8.310 nan 0.000 0.516 14 R N 2.664 123.203 120.500 0.065 0.000 2.388 14 R HA 0.306 5.198 4.340 0.921 0.000 0.314 14 R C -3.047 173.277 176.300 0.041 0.000 0.959 14 R CA -2.146 53.978 56.100 0.040 0.000 0.851 14 R CB 0.968 31.289 30.300 0.036 0.000 1.168 14 R HN 0.328 nan 8.270 nan 0.000 0.472 15 P HA -0.145 nan 4.420 nan 0.000 0.257 15 P C 1.021 178.337 177.300 0.028 0.000 1.162 15 P CA 1.554 64.673 63.100 0.031 0.000 0.762 15 P CB 0.530 32.239 31.700 0.016 0.000 0.753 16 G N 3.759 112.578 108.800 0.032 0.000 4.754 16 G HA2 -0.313 4.200 3.960 0.921 0.000 0.222 16 G HA3 -0.313 4.200 3.960 0.921 0.000 0.222 16 G C -0.150 174.766 174.900 0.027 0.000 1.377 16 G CA -0.126 44.989 45.100 0.026 0.000 0.942 16 G HN 0.524 nan 8.290 nan 0.000 0.671 17 L N 2.636 123.874 121.223 0.026 0.000 2.949 17 L HA 0.050 4.943 4.340 0.921 0.000 0.293 17 L C 1.784 178.674 176.870 0.033 0.000 1.021 17 L CA 1.568 56.424 54.840 0.027 0.000 1.064 17 L CB -1.090 40.985 42.059 0.026 0.000 1.524 17 L HN 0.803 nan 8.230 nan 0.000 0.435 18 E N 1.902 122.119 120.200 0.029 0.000 2.324 18 E HA -0.227 4.676 4.350 0.921 0.000 0.205 18 E C 0.324 176.946 176.600 0.038 0.000 1.031 18 E CA 1.689 58.107 56.400 0.029 0.000 0.836 18 E CB 0.279 29.993 29.700 0.023 0.000 0.742 18 E HN 0.570 nan 8.360 nan 0.000 0.491 19 E N 0.263 120.489 120.200 0.044 0.000 2.222 19 E HA 0.348 5.251 4.350 0.921 0.000 0.267 19 E C -2.512 174.129 176.600 0.069 0.000 0.884 19 E CA -2.509 53.926 56.400 0.058 0.000 0.764 19 E CB 1.868 31.602 29.700 0.058 0.000 1.169 19 E HN 0.066 nan 8.360 nan 0.000 0.413 20 P HA 0.357 nan 4.420 nan 0.000 0.287 20 P C -0.423 176.950 177.300 0.122 0.000 1.270 20 P CA -0.748 62.416 63.100 0.106 0.000 0.844 20 P CB 1.051 32.833 31.700 0.136 0.000 1.068 21 R N 1.616 122.176 120.500 0.100 0.000 2.537 21 R HA 0.189 5.081 4.340 0.921 0.000 0.280 21 R C -1.063 175.327 176.300 0.149 0.000 1.058 21 R CA 0.148 56.304 56.100 0.095 0.000 1.057 21 R CB -0.116 30.208 30.300 0.039 0.000 0.973 21 R HN 0.514 nan 8.270 nan 0.000 0.438 22 Y N 5.143 125.454 120.300 0.019 0.000 2.391 22 Y HA 0.531 5.629 4.550 0.913 0.000 0.341 22 Y C -1.311 174.600 175.900 0.018 0.000 0.965 22 Y CA -1.016 57.074 58.100 -0.017 0.000 1.067 22 Y CB 1.125 39.599 38.460 0.024 0.000 1.199 22 Y HN 0.472 nan 8.280 nan 0.000 0.450 23 I N 4.670 124.760 120.570 -0.801 0.000 2.647 23 I HA 0.492 5.215 4.170 0.921 0.000 0.295 23 I C -0.908 174.746 176.117 -0.771 0.000 1.078 23 I CA -0.878 60.051 61.300 -0.618 0.000 1.048 23 I CB 2.294 40.128 38.000 -0.276 0.000 1.239 23 I HN 0.586 nan 8.210 nan 0.000 0.421 24 S N 4.685 120.114 115.700 -0.452 0.000 2.571 24 S HA 0.793 5.815 4.470 0.921 0.000 0.284 24 S C -1.398 173.190 174.600 -0.020 0.000 1.128 24 S CA -0.426 57.674 58.200 -0.166 0.000 0.970 24 S CB 1.682 64.878 63.200 -0.006 0.000 1.039 24 S HN 0.330 nan 8.310 nan 0.000 0.485 25 V N 3.566 123.511 119.914 0.051 0.000 2.623 25 V HA 0.729 5.401 4.120 0.921 0.000 0.304 25 V C 0.635 176.539 176.094 -0.316 0.000 1.054 25 V CA -0.471 61.744 62.300 -0.141 0.000 0.882 25 V CB 1.746 33.487 31.823 -0.137 0.000 1.002 25 V HN 1.014 nan 8.190 nan 0.000 0.424 26 G N 3.072 111.418 108.800 -0.757 0.000 2.356 26 G HA2 0.642 5.155 3.960 0.921 0.000 0.322 26 G HA3 0.642 5.155 3.960 0.921 0.000 0.322 26 G C -1.556 172.820 174.900 -0.873 0.000 1.125 26 G CA -0.281 44.104 45.100 -1.192 0.000 0.885 26 G HN 0.529 nan 8.290 nan 0.000 0.467 27 Y N 0.853 121.116 120.300 -0.062 0.000 2.350 27 Y HA 0.445 5.548 4.550 0.922 0.000 0.338 27 Y C -0.117 175.978 175.900 0.325 0.000 0.961 27 Y CA -0.881 57.325 58.100 0.177 0.000 1.100 27 Y CB 2.812 41.168 38.460 -0.174 0.000 1.179 27 Y HN 0.311 nan 8.280 nan 0.000 0.454 28 V N 3.906 124.034 119.914 0.357 0.000 2.334 28 V HA 0.195 4.867 4.120 0.921 0.000 0.281 28 V C -0.586 175.605 176.094 0.162 0.000 1.016 28 V CA -1.029 61.337 62.300 0.108 0.000 0.832 28 V CB 0.949 32.682 31.823 -0.151 0.000 0.999 28 V HN 0.895 nan 8.190 nan 0.000 0.439 29 D N 5.409 125.882 120.400 0.122 0.000 2.812 29 D HA -0.186 5.006 4.640 0.921 0.000 0.237 29 D C 0.922 177.294 176.300 0.120 0.000 1.162 29 D CA 0.836 54.888 54.000 0.087 0.000 0.740 29 D CB -0.540 40.307 40.800 0.078 0.000 1.000 29 D HN 0.869 nan 8.370 nan 0.000 0.416 30 N N -1.653 117.117 118.700 0.115 0.000 2.717 30 N HA -0.239 5.054 4.740 0.921 0.000 0.248 30 N C 0.203 175.883 175.510 0.284 0.000 1.099 30 N CA 1.259 54.380 53.050 0.118 0.000 0.843 30 N CB -0.308 38.191 38.487 0.019 0.000 1.155 30 N HN 0.476 nan 8.380 nan 0.000 0.580 31 K N 2.141 122.732 120.400 0.318 0.000 2.183 31 K HA 0.199 5.072 4.320 0.921 0.000 0.274 31 K C -0.008 176.722 176.600 0.216 0.000 1.009 31 K CA -0.198 56.276 56.287 0.313 0.000 0.888 31 K CB 1.013 33.718 32.500 0.340 0.000 1.078 31 K HN 0.210 nan 8.250 nan 0.000 0.459 32 E N 3.435 123.630 120.200 -0.008 0.000 2.344 32 E HA -0.001 4.902 4.350 0.921 0.000 0.270 32 E C 0.007 176.504 176.600 -0.172 0.000 1.021 32 E CA 0.059 56.226 56.400 -0.388 0.000 0.887 32 E CB 0.256 29.688 29.700 -0.446 0.000 0.997 32 E HN 0.537 nan 8.360 nan 0.000 0.429 33 F N 3.450 123.163 119.950 -0.396 0.000 2.856 33 F HA 0.253 5.332 4.527 0.920 0.000 0.338 33 F C -0.660 174.979 175.800 -0.269 0.000 1.005 33 F CA -0.207 57.546 58.000 -0.412 0.000 1.155 33 F CB 0.313 39.040 39.000 -0.455 0.000 1.010 33 F HN 0.176 nan 8.300 nan 0.000 0.587 34 V N 0.345 119.697 119.914 -0.937 0.000 3.114 34 V HA 0.847 5.520 4.120 0.921 0.000 0.308 34 V C -1.021 174.922 176.094 -0.252 0.000 1.168 34 V CA -1.137 60.934 62.300 -0.382 0.000 1.015 34 V CB 1.930 33.625 31.823 -0.212 0.000 1.050 34 V HN 0.620 nan 8.190 nan 0.000 0.433 35 R N 2.224 122.726 120.500 0.004 0.000 2.561 35 R HA 0.715 5.608 4.340 0.921 0.000 0.266 35 R C -2.580 173.651 176.300 -0.115 0.000 1.091 35 R CA -0.503 55.554 56.100 -0.073 0.000 0.927 35 R CB 2.062 32.263 30.300 -0.164 0.000 1.240 35 R HN 1.051 nan 8.270 nan 0.000 0.449 36 F N 3.238 122.883 119.950 -0.509 0.000 2.540 36 F HA 0.563 5.642 4.527 0.919 0.000 0.317 36 F C -1.506 174.070 175.800 -0.374 0.000 1.104 36 F CA -0.755 56.884 58.000 -0.602 0.000 0.913 36 F CB 2.149 40.421 39.000 -1.214 0.000 1.170 36 F HN 0.635 nan 8.300 nan 0.000 0.450 37 D N 3.710 123.586 120.400 -0.873 0.000 2.686 37 D HA 0.202 5.394 4.640 0.921 0.000 0.249 37 D C 0.359 176.333 176.300 -0.542 0.000 1.260 37 D CA -0.112 53.587 54.000 -0.502 0.000 0.910 37 D CB 2.336 42.946 40.800 -0.317 0.000 1.323 37 D HN 0.597 nan 8.370 nan 0.000 0.561 38 S N 2.391 117.972 115.700 -0.198 0.000 2.381 38 S HA -0.223 4.799 4.470 0.921 0.000 0.230 38 S C 1.036 175.571 174.600 -0.109 0.000 1.052 38 S CA 1.509 59.683 58.200 -0.042 0.000 1.068 38 S CB 0.018 63.281 63.200 0.104 0.000 0.918 38 S HN 0.560 nan 8.310 nan 0.000 0.448 39 D N 1.124 121.456 120.400 -0.113 0.000 2.312 39 D HA 0.198 5.391 4.640 0.921 0.000 0.211 39 D C 0.763 176.996 176.300 -0.112 0.000 0.964 39 D CA 0.566 54.513 54.000 -0.088 0.000 0.877 39 D CB -0.328 40.427 40.800 -0.075 0.000 0.924 39 D HN 0.437 nan 8.370 nan 0.000 0.515 40 A N 0.827 123.543 122.820 -0.172 0.000 2.507 40 A HA 0.010 4.883 4.320 0.921 0.000 0.235 40 A C 1.240 178.751 177.584 -0.121 0.000 1.070 40 A CA -0.122 51.816 52.037 -0.165 0.000 0.768 40 A CB 0.353 19.213 19.000 -0.234 0.000 1.011 40 A HN -0.002 nan 8.150 nan 0.000 0.502 41 E N 0.978 121.120 120.200 -0.095 0.000 2.085 41 E HA -0.161 4.742 4.350 0.921 0.000 0.194 41 E C 0.804 177.365 176.600 -0.065 0.000 0.994 41 E CA 1.822 58.182 56.400 -0.068 0.000 0.801 41 E CB -0.076 29.590 29.700 -0.058 0.000 0.743 41 E HN 0.647 nan 8.360 nan 0.000 0.453 42 N N 0.633 119.283 118.700 -0.083 0.000 2.762 42 N HA 0.149 5.441 4.740 0.921 0.000 0.252 42 N C -2.777 172.668 175.510 -0.109 0.000 1.269 42 N CA -1.499 51.510 53.050 -0.068 0.000 0.799 42 N CB 0.919 39.377 38.487 -0.048 0.000 1.173 42 N HN -0.105 nan 8.380 nan 0.000 0.516 43 P HA 0.234 nan 4.420 nan 0.000 0.276 43 P C -0.915 176.228 177.300 -0.261 0.000 1.235 43 P CA 0.070 62.953 63.100 -0.361 0.000 0.772 43 P CB 0.816 32.239 31.700 -0.462 0.000 0.871 44 R N 0.974 121.286 120.500 -0.314 0.000 2.690 44 R HA 0.422 5.314 4.340 0.921 0.000 0.269 44 R C -1.018 175.394 176.300 0.187 0.000 1.037 44 R CA -1.021 55.156 56.100 0.129 0.000 0.877 44 R CB 0.244 30.635 30.300 0.152 0.000 1.255 44 R HN 0.114 nan 8.270 nan 0.000 0.467 45 Y N 0.635 121.244 120.300 0.515 0.000 2.702 45 Y HA 0.141 5.242 4.550 0.918 0.000 0.336 45 Y C 0.279 176.370 175.900 0.317 0.000 1.235 45 Y CA 1.071 59.430 58.100 0.433 0.000 1.492 45 Y CB 0.796 39.516 38.460 0.434 0.000 1.308 45 Y HN 0.600 nan 8.280 nan 0.000 0.589 46 E N 5.024 125.438 120.200 0.357 0.000 2.308 46 E HA 0.385 5.288 4.350 0.921 0.000 0.275 46 E C -2.813 173.828 176.600 0.068 0.000 0.890 46 E CA -2.659 53.749 56.400 0.013 0.000 0.754 46 E CB 1.586 31.231 29.700 -0.091 0.000 1.207 46 E HN 0.089 nan 8.360 nan 0.000 0.426 47 P HA 0.093 nan 4.420 nan 0.000 0.267 47 P C -0.327 176.929 177.300 -0.074 0.000 1.200 47 P CA 0.086 63.219 63.100 0.055 0.000 0.772 47 P CB 0.691 32.353 31.700 -0.062 0.000 0.855 48 R N 0.038 120.464 120.500 -0.123 0.000 2.496 48 R HA 0.437 5.329 4.340 0.921 0.000 0.369 48 R C 0.049 176.196 176.300 -0.255 0.000 0.896 48 R CA -0.169 55.821 56.100 -0.184 0.000 1.147 48 R CB 0.801 30.982 30.300 -0.199 0.000 1.697 48 R HN 0.529 nan 8.270 nan 0.000 0.518 49 A N 1.616 124.198 122.820 -0.396 0.000 2.423 49 A HA 0.661 5.533 4.320 0.921 0.000 0.304 49 A C -1.944 175.316 177.584 -0.540 0.000 1.104 49 A CA -1.381 50.292 52.037 -0.607 0.000 0.757 49 A CB 1.674 19.917 19.000 -1.262 0.000 1.313 49 A HN -0.210 nan 8.150 nan 0.000 0.423 50 P HA -0.183 nan 4.420 nan 0.000 0.215 50 P C 1.212 178.453 177.300 -0.100 0.000 1.163 50 P CA 1.855 64.852 63.100 -0.170 0.000 0.894 50 P CB -0.281 31.398 31.700 -0.034 0.000 0.791 51 W N -1.567 119.775 121.300 0.070 0.000 2.961 51 W HA 0.121 5.332 4.660 0.919 0.000 0.240 51 W C 0.746 177.327 176.519 0.103 0.000 1.305 51 W CA -0.022 57.368 57.345 0.076 0.000 1.465 51 W CB -1.295 28.200 29.460 0.059 0.000 1.135 51 W HN -0.103 nan 8.180 nan 0.000 0.688 52 M N 0.945 120.586 119.600 0.069 0.000 2.495 52 M HA 0.049 5.081 4.480 0.921 0.000 0.237 52 M C 1.542 178.037 176.300 0.324 0.000 1.131 52 M CA 0.550 55.978 55.300 0.215 0.000 1.032 52 M CB -0.602 32.093 32.600 0.158 0.000 1.513 52 M HN -0.019 nan 8.290 nan 0.000 0.488 53 E N 1.039 121.364 120.200 0.208 0.000 2.347 53 E HA -0.133 4.770 4.350 0.921 0.000 0.196 53 E C 1.876 178.611 176.600 0.224 0.000 1.008 53 E CA 0.603 57.117 56.400 0.190 0.000 0.852 53 E CB 0.073 29.821 29.700 0.080 0.000 0.783 53 E HN 0.677 nan 8.360 nan 0.000 0.505 54 Q N 0.756 120.689 119.800 0.221 0.000 1.990 54 Q HA -0.061 4.831 4.340 0.921 0.000 0.200 54 Q C 0.397 176.528 176.000 0.218 0.000 0.980 54 Q CA 0.513 56.431 55.803 0.191 0.000 0.832 54 Q CB -0.631 28.202 28.738 0.158 0.000 0.897 54 Q HN 0.025 nan 8.270 nan 0.000 0.427 55 E N 2.320 122.630 120.200 0.182 0.000 3.131 55 E HA -0.056 4.847 4.350 0.921 0.000 0.258 55 E C 0.428 177.231 176.600 0.338 0.000 0.901 55 E CA 0.987 57.435 56.400 0.080 0.000 0.964 55 E CB -0.057 29.362 29.700 -0.468 0.000 0.903 55 E HN 0.415 nan 8.360 nan 0.000 0.537 56 G N 4.113 113.073 108.800 0.265 0.000 2.570 56 G HA2 0.121 4.633 3.960 0.921 0.000 0.276 56 G HA3 0.121 4.633 3.960 0.921 0.000 0.276 56 G C -1.481 173.706 174.900 0.477 0.000 1.346 56 G CA -0.811 44.486 45.100 0.329 0.000 1.034 56 G HN 0.302 nan 8.290 nan 0.000 0.512 57 P HA -0.016 nan 4.420 nan 0.000 0.221 57 P C 1.581 179.094 177.300 0.356 0.000 1.150 57 P CA 0.863 64.222 63.100 0.433 0.000 0.800 57 P CB 0.196 32.044 31.700 0.246 0.000 0.787 58 E N -0.708 119.648 120.200 0.259 0.000 2.058 58 E HA -0.243 4.659 4.350 0.921 0.000 0.194 58 E C 2.044 178.746 176.600 0.170 0.000 0.997 58 E CA 1.367 57.881 56.400 0.191 0.000 0.801 58 E CB -1.347 28.454 29.700 0.168 0.000 0.746 58 E HN 0.394 nan 8.360 nan 0.000 0.450 59 Y N 0.269 120.564 120.300 -0.008 0.000 2.200 59 Y HA -0.211 4.891 4.550 0.921 0.000 0.290 59 Y C 1.986 177.738 175.900 -0.247 0.000 1.137 59 Y CA 1.612 59.582 58.100 -0.216 0.000 1.163 59 Y CB -0.442 37.758 38.460 -0.434 0.000 0.988 59 Y HN -0.024 nan 8.280 nan 0.000 0.518 60 W N 0.508 121.936 121.300 0.215 0.000 2.418 60 W HA -0.075 5.136 4.660 0.919 0.000 0.292 60 W C 2.478 179.042 176.519 0.075 0.000 1.213 60 W CA 1.080 58.511 57.345 0.144 0.000 1.283 60 W CB -0.286 29.302 29.460 0.213 0.000 1.119 60 W HN 0.020 nan 8.180 nan 0.000 0.542 61 E N 0.746 121.103 120.200 0.262 0.000 2.158 61 E HA -0.136 4.766 4.350 0.921 0.000 0.191 61 E C 2.156 178.805 176.600 0.082 0.000 0.982 61 E CA 0.748 57.255 56.400 0.180 0.000 0.823 61 E CB -0.125 29.669 29.700 0.157 0.000 0.766 61 E HN 0.276 nan 8.360 nan 0.000 0.468 62 R N 0.433 120.931 120.500 -0.003 0.000 2.073 62 R HA -0.095 4.797 4.340 0.921 0.000 0.229 62 R C 1.991 178.193 176.300 -0.163 0.000 1.120 62 R CA 1.031 57.081 56.100 -0.083 0.000 0.967 62 R CB 0.133 30.362 30.300 -0.120 0.000 0.862 62 R HN 0.025 nan 8.270 nan 0.000 0.436 63 E N -0.297 119.728 120.200 -0.292 0.000 2.106 63 E HA -0.106 4.796 4.350 0.921 0.000 0.192 63 E C 1.901 178.529 176.600 0.047 0.000 0.984 63 E CA 1.415 57.586 56.400 -0.382 0.000 0.806 63 E CB -0.242 28.955 29.700 -0.837 0.000 0.750 63 E HN 0.320 nan 8.360 nan 0.000 0.458 64 T N 2.216 116.900 114.554 0.217 0.000 2.746 64 T HA -0.192 4.710 4.350 0.921 0.000 0.267 64 T C 1.976 176.736 174.700 0.100 0.000 1.039 64 T CA 1.733 64.011 62.100 0.297 0.000 1.142 64 T CB -0.178 68.900 68.868 0.351 0.000 0.866 64 T HN 0.381 nan 8.240 nan 0.000 0.444 65 Q N 1.364 121.197 119.800 0.055 0.000 2.135 65 Q HA -0.148 4.745 4.340 0.921 0.000 0.204 65 Q C 2.052 178.025 176.000 -0.045 0.000 0.981 65 Q CA 1.366 57.175 55.803 0.010 0.000 0.856 65 Q CB -0.405 28.338 28.738 0.008 0.000 0.902 65 Q HN 0.377 nan 8.270 nan 0.000 0.425 66 K N 0.852 121.208 120.400 -0.073 0.000 2.063 66 K HA -0.121 4.751 4.320 0.921 0.000 0.208 66 K C 2.279 178.800 176.600 -0.132 0.000 1.048 66 K CA 1.364 57.587 56.287 -0.107 0.000 0.928 66 K CB -0.279 32.129 32.500 -0.154 0.000 0.713 66 K HN 0.357 nan 8.250 nan 0.000 0.442 67 A N 1.555 124.262 122.820 -0.187 0.000 1.930 67 A HA -0.169 4.703 4.320 0.921 0.000 0.217 67 A C 1.933 179.252 177.584 -0.442 0.000 1.175 67 A CA 1.448 53.209 52.037 -0.459 0.000 0.627 67 A CB -0.248 17.944 19.000 -1.346 0.000 0.815 67 A HN 0.070 nan 8.150 nan 0.000 0.443 68 K N -0.071 120.177 120.400 -0.253 0.000 2.059 68 K HA -0.135 4.737 4.320 0.921 0.000 0.212 68 K C 1.977 178.520 176.600 -0.096 0.000 1.050 68 K CA 1.654 57.885 56.287 -0.093 0.000 0.927 68 K CB -0.933 31.565 32.500 -0.004 0.000 0.714 68 K HN 0.446 nan 8.250 nan 0.000 0.447 69 G N 0.094 108.840 108.800 -0.090 0.000 2.418 69 G HA2 -0.257 4.255 3.960 0.921 0.000 0.217 69 G HA3 -0.257 4.255 3.960 0.921 0.000 0.217 69 G C 1.341 176.223 174.900 -0.031 0.000 1.158 69 G CA 0.412 45.484 45.100 -0.048 0.000 0.771 69 G HN 0.220 nan 8.290 nan 0.000 0.545 70 Q N 0.318 120.047 119.800 -0.119 0.000 2.061 70 Q HA -0.119 4.773 4.340 0.921 0.000 0.204 70 Q C 2.341 178.296 176.000 -0.075 0.000 0.984 70 Q CA 1.411 57.176 55.803 -0.063 0.000 0.846 70 Q CB -0.510 28.125 28.738 -0.172 0.000 0.902 70 Q HN 0.659 nan 8.270 nan 0.000 0.421 71 E N 0.115 120.005 120.200 -0.516 0.000 2.095 71 E HA -0.259 4.644 4.350 0.921 0.000 0.212 71 E C 2.085 178.707 176.600 0.037 0.000 1.044 71 E CA 1.607 57.819 56.400 -0.314 0.000 0.857 71 E CB 0.171 29.769 29.700 -0.170 0.000 0.764 71 E HN 0.282 nan 8.360 nan 0.000 0.462 72 Q N -0.802 119.029 119.800 0.052 0.000 2.079 72 Q HA -0.180 4.712 4.340 0.921 0.000 0.200 72 Q C 1.834 177.914 176.000 0.133 0.000 0.974 72 Q CA 1.245 57.096 55.803 0.080 0.000 0.840 72 Q CB -0.640 28.129 28.738 0.051 0.000 0.898 72 Q HN 0.496 nan 8.270 nan 0.000 0.430 73 W N 0.565 121.861 121.300 -0.008 0.000 2.321 73 W HA -0.231 4.966 4.660 0.895 0.000 0.306 73 W C 1.689 178.170 176.519 -0.063 0.000 1.217 73 W CA 1.511 58.828 57.345 -0.047 0.000 1.257 73 W CB -0.385 29.035 29.460 -0.067 0.000 1.145 73 W HN 0.059 nan 8.180 nan 0.000 0.509 74 F N -0.107 120.028 119.950 0.308 0.000 2.163 74 F HA -0.052 5.021 4.527 0.910 0.000 0.297 74 F C 2.750 178.570 175.800 0.033 0.000 1.094 74 F CA 1.903 60.035 58.000 0.221 0.000 1.290 74 F CB -0.976 38.210 39.000 0.311 0.000 1.017 74 F HN -0.287 nan 8.300 nan 0.000 0.483 75 R N 0.302 120.925 120.500 0.205 0.000 2.112 75 R HA -0.203 4.690 4.340 0.921 0.000 0.242 75 R C 2.116 178.398 176.300 -0.030 0.000 1.137 75 R CA 2.198 58.349 56.100 0.085 0.000 0.944 75 R CB -0.788 29.549 30.300 0.061 0.000 0.857 75 R HN 0.164 nan 8.270 nan 0.000 0.435 76 V N -0.141 119.706 119.914 -0.112 0.000 2.283 76 V HA -0.191 4.482 4.120 0.921 0.000 0.243 76 V C 2.316 178.208 176.094 -0.337 0.000 1.039 76 V CA 1.935 64.111 62.300 -0.208 0.000 1.016 76 V CB -0.365 31.324 31.823 -0.224 0.000 0.650 76 V HN 0.357 nan 8.190 nan 0.000 0.449 77 S N 0.115 115.493 115.700 -0.537 0.000 2.370 77 S HA -0.194 4.828 4.470 0.921 0.000 0.226 77 S C 1.910 176.224 174.600 -0.478 0.000 1.033 77 S CA 1.436 59.236 58.200 -0.666 0.000 1.011 77 S CB -0.446 62.120 63.200 -1.058 0.000 0.852 77 S HN 0.331 nan 8.310 nan 0.000 0.457 78 L N 1.975 123.039 121.223 -0.265 0.000 2.042 78 L HA -0.081 4.811 4.340 0.921 0.000 0.210 78 L C 2.427 179.185 176.870 -0.185 0.000 1.076 78 L CA 1.739 56.507 54.840 -0.120 0.000 0.749 78 L CB -0.804 41.290 42.059 0.059 0.000 0.893 78 L HN 0.281 nan 8.230 nan 0.000 0.432 79 R N -0.978 119.411 120.500 -0.184 0.000 2.090 79 R HA -0.127 4.766 4.340 0.921 0.000 0.228 79 R C 1.880 178.020 176.300 -0.268 0.000 1.110 79 R CA 1.340 57.335 56.100 -0.176 0.000 0.973 79 R CB -0.144 30.082 30.300 -0.124 0.000 0.869 79 R HN 0.387 nan 8.270 nan 0.000 0.440 80 N N 0.891 119.359 118.700 -0.386 0.000 2.244 80 N HA -0.124 5.168 4.740 0.921 0.000 0.183 80 N C 1.785 176.766 175.510 -0.882 0.000 1.016 80 N CA 1.105 53.824 53.050 -0.551 0.000 0.866 80 N CB -0.147 37.972 38.487 -0.613 0.000 0.980 80 N HN 0.268 nan 8.380 nan 0.000 0.430 81 L N -0.037 120.689 121.223 -0.828 0.000 2.156 81 L HA -0.059 4.834 4.340 0.921 0.000 0.208 81 L C 1.891 178.573 176.870 -0.313 0.000 1.095 81 L CA 0.243 54.622 54.840 -0.768 0.000 0.770 81 L CB -0.326 41.092 42.059 -1.069 0.000 0.914 81 L HN 0.049 nan 8.230 nan 0.000 0.439 82 L N 0.305 121.358 121.223 -0.283 0.000 2.051 82 L HA -0.200 4.692 4.340 0.921 0.000 0.214 82 L C 2.490 179.338 176.870 -0.036 0.000 1.076 82 L CA 2.231 56.979 54.840 -0.154 0.000 0.758 82 L CB -1.475 40.490 42.059 -0.157 0.000 0.890 82 L HN 0.255 nan 8.230 nan 0.000 0.433 83 G N -2.558 106.214 108.800 -0.048 0.000 2.394 83 G HA2 -0.265 4.247 3.960 0.921 0.000 0.215 83 G HA3 -0.265 4.247 3.960 0.921 0.000 0.215 83 G C 1.403 176.392 174.900 0.148 0.000 1.165 83 G CA 0.411 45.540 45.100 0.048 0.000 0.784 83 G HN 0.304 nan 8.290 nan 0.000 0.535 84 Y N -0.192 120.039 120.300 -0.115 0.000 2.207 84 Y HA -0.021 5.069 4.550 0.900 0.000 0.287 84 Y C 1.842 177.582 175.900 -0.268 0.000 1.156 84 Y CA 0.091 58.061 58.100 -0.218 0.000 1.182 84 Y CB -0.640 37.648 38.460 -0.285 0.000 0.979 84 Y HN 0.331 nan 8.280 nan 0.000 0.521 85 Y N -0.330 120.031 120.300 0.102 0.000 2.555 85 Y HA 0.173 5.249 4.550 0.876 0.000 0.259 85 Y C 0.617 176.551 175.900 0.057 0.000 1.179 85 Y CA -0.443 57.708 58.100 0.085 0.000 1.230 85 Y CB -0.148 38.389 38.460 0.130 0.000 1.146 85 Y HN 0.071 nan 8.280 nan 0.000 0.526 86 N N 0.410 119.194 118.700 0.140 0.000 2.800 86 N HA -0.226 5.066 4.740 0.921 0.000 0.250 86 N C -0.523 175.045 175.510 0.096 0.000 1.078 86 N CA 0.891 53.996 53.050 0.092 0.000 0.804 86 N CB -1.134 37.402 38.487 0.082 0.000 1.135 86 N HN 0.523 nan 8.380 nan 0.000 0.565 87 Q N 0.570 120.432 119.800 0.103 0.000 2.299 87 Q HA 0.403 5.295 4.340 0.921 0.000 0.246 87 Q C 0.714 176.747 176.000 0.054 0.000 0.935 87 Q CA -0.172 55.684 55.803 0.089 0.000 0.887 87 Q CB 0.976 29.737 28.738 0.039 0.000 1.223 87 Q HN 0.366 nan 8.270 nan 0.000 0.439 88 S N 0.665 116.419 115.700 0.090 0.000 2.672 88 S HA 0.702 5.724 4.470 0.921 0.000 0.276 88 S C 0.049 174.706 174.600 0.096 0.000 1.207 88 S CA -0.711 57.532 58.200 0.072 0.000 1.002 88 S CB 1.218 64.457 63.200 0.066 0.000 0.998 88 S HN 0.698 nan 8.310 nan 0.000 0.542 89 A N 0.373 123.233 122.820 0.066 0.000 2.325 89 A HA 0.588 5.461 4.320 0.921 0.000 0.260 89 A C 1.459 179.097 177.584 0.089 0.000 1.133 89 A CA -0.054 52.030 52.037 0.077 0.000 0.801 89 A CB -1.438 17.589 19.000 0.045 0.000 1.092 89 A HN 2.503 nan 8.150 nan 0.000 0.504 90 G N -2.010 106.838 108.800 0.080 0.000 2.153 90 G HA2 0.136 4.649 3.960 0.921 0.000 0.252 90 G HA3 0.136 4.649 3.960 0.921 0.000 0.252 90 G C 0.677 175.610 174.900 0.054 0.000 0.994 90 G CA 0.809 45.943 45.100 0.057 0.000 0.698 90 G HN 1.966 nan 8.290 nan 0.000 0.521 91 G N -0.976 107.882 108.800 0.097 0.000 2.537 91 G HA2 0.723 5.235 3.960 0.921 0.000 0.308 91 G HA3 0.723 5.235 3.960 0.921 0.000 0.308 91 G C -0.087 174.728 174.900 -0.141 0.000 1.237 91 G CA 0.548 45.646 45.100 -0.003 0.000 0.968 91 G HN 1.344 nan 8.290 nan 0.000 0.481 92 S N 0.068 115.548 115.700 -0.368 0.000 2.513 92 S HA 0.551 5.574 4.470 0.921 0.000 0.276 92 S C -0.520 173.651 174.600 -0.716 0.000 1.254 92 S CA -0.594 57.404 58.200 -0.336 0.000 1.053 92 S CB 0.204 63.273 63.200 -0.218 0.000 0.958 92 S HN 0.578 nan 8.310 nan 0.000 0.491 93 H N 2.218 121.280 119.070 -0.014 0.000 2.930 93 H HA 0.438 5.543 4.556 0.914 0.000 0.371 93 H C -0.866 174.443 175.328 -0.031 0.000 1.169 93 H CA -0.655 55.360 56.048 -0.055 0.000 1.157 93 H CB 1.992 31.780 29.762 0.043 0.000 1.789 93 H HN 0.582 nan 8.280 nan 0.000 0.547 94 T N 2.783 117.327 114.554 -0.017 0.000 2.848 94 T HA 0.340 5.242 4.350 0.921 0.000 0.285 94 T C -0.691 174.072 174.700 0.105 0.000 0.995 94 T CA -0.628 61.492 62.100 0.034 0.000 0.970 94 T CB 1.484 70.337 68.868 -0.025 0.000 0.976 94 T HN 0.170 nan 8.240 nan 0.000 0.441 95 L N 3.607 124.997 121.223 0.277 0.000 2.356 95 L HA 0.578 5.471 4.340 0.921 0.000 0.277 95 L C -0.924 176.211 176.870 0.442 0.000 0.996 95 L CA -0.230 54.867 54.840 0.429 0.000 0.822 95 L CB 1.716 44.106 42.059 0.552 0.000 1.256 95 L HN 0.656 nan 8.230 nan 0.000 0.413 96 Q N 3.529 123.563 119.800 0.390 0.000 2.394 96 Q HA 0.597 5.489 4.340 0.921 0.000 0.273 96 Q C -1.512 174.656 176.000 0.280 0.000 1.089 96 Q CA -0.677 55.299 55.803 0.289 0.000 0.812 96 Q CB 2.935 31.754 28.738 0.135 0.000 1.353 96 Q HN 0.603 nan 8.270 nan 0.000 0.438 97 Q N 2.176 122.074 119.800 0.163 0.000 2.323 97 Q HA 0.562 5.455 4.340 0.921 0.000 0.271 97 Q C -1.675 174.228 176.000 -0.162 0.000 1.048 97 Q CA -0.410 55.338 55.803 -0.091 0.000 0.792 97 Q CB 1.792 30.500 28.738 -0.050 0.000 1.280 97 Q HN 0.641 nan 8.270 nan 0.000 0.441 98 M N 2.572 122.012 119.600 -0.267 0.000 2.243 98 M HA 0.458 5.490 4.480 0.921 0.000 0.324 98 M C -1.052 175.189 176.300 -0.099 0.000 1.031 98 M CA -0.446 54.686 55.300 -0.280 0.000 0.949 98 M CB 2.191 34.505 32.600 -0.476 0.000 1.615 98 M HN 0.750 nan 8.290 nan 0.000 0.430 99 S N 2.064 117.814 115.700 0.084 0.000 2.556 99 S HA 1.039 6.061 4.470 0.921 0.000 0.271 99 S C -0.573 174.241 174.600 0.357 0.000 1.135 99 S CA -0.162 58.145 58.200 0.179 0.000 0.858 99 S CB 2.460 65.718 63.200 0.098 0.000 1.114 99 S HN 1.152 nan 8.310 nan 0.000 0.468 100 G N -0.208 108.832 108.800 0.401 0.000 2.350 100 G HA2 0.411 4.923 3.960 0.921 0.000 0.282 100 G HA3 0.411 4.923 3.960 0.921 0.000 0.282 100 G C -0.851 174.287 174.900 0.397 0.000 1.314 100 G CA -0.148 45.217 45.100 0.442 0.000 0.915 100 G HN 2.134 nan 8.290 nan 0.000 0.499 101 c N -0.949 117.844 118.600 0.321 0.000 2.712 101 c HA 0.863 5.985 4.570 0.921 0.000 0.308 101 c C -1.139 173.085 174.090 0.223 0.000 1.201 101 c CA -1.277 55.202 56.329 0.249 0.000 1.554 101 c CB 1.643 44.224 42.510 0.117 0.000 2.117 101 c HN 0.700 nan 8.230 nan 0.000 0.480 102 D N 1.903 122.434 120.400 0.218 0.000 2.217 102 D HA 0.571 5.763 4.640 0.921 0.000 0.243 102 D C -0.417 175.905 176.300 0.037 0.000 1.054 102 D CA -0.044 54.039 54.000 0.139 0.000 0.838 102 D CB 1.661 42.590 40.800 0.215 0.000 1.162 102 D HN 0.575 nan 8.370 nan 0.000 0.472 103 L N 1.803 123.001 121.223 -0.043 0.000 2.307 103 L HA 0.500 5.392 4.340 0.921 0.000 0.282 103 L C 1.370 178.178 176.870 -0.103 0.000 1.051 103 L CA -0.748 54.027 54.840 -0.108 0.000 0.804 103 L CB 1.434 43.314 42.059 -0.299 0.000 1.197 103 L HN 0.322 nan 8.230 nan 0.000 0.431 104 G N 0.555 109.328 108.800 -0.045 0.000 2.588 104 G HA2 0.131 4.643 3.960 0.921 0.000 0.278 104 G HA3 0.131 4.643 3.960 0.921 0.000 0.278 104 G C 1.021 175.919 174.900 -0.002 0.000 1.307 104 G CA 0.208 45.298 45.100 -0.017 0.000 1.016 104 G HN 0.745 nan 8.290 nan 0.000 0.503 105 S N -0.786 114.944 115.700 0.050 0.000 2.447 105 S HA -0.150 4.872 4.470 0.921 0.000 0.233 105 S C 1.475 176.240 174.600 0.274 0.000 1.006 105 S CA 1.697 59.974 58.200 0.129 0.000 0.957 105 S CB -0.216 63.039 63.200 0.092 0.000 0.773 105 S HN 0.638 nan 8.310 nan 0.000 0.507 106 D N -1.105 119.424 120.400 0.215 0.000 2.336 106 D HA -0.049 5.143 4.640 0.921 0.000 0.229 106 D C -0.036 176.503 176.300 0.399 0.000 1.061 106 D CA -0.236 53.914 54.000 0.250 0.000 0.875 106 D CB -1.061 39.824 40.800 0.142 0.000 0.904 106 D HN 0.528 nan 8.370 nan 0.000 0.525 107 W N 0.485 121.817 121.300 0.054 0.000 3.520 107 W HA -0.257 4.957 4.660 0.923 0.000 0.305 107 W C -0.025 176.556 176.519 0.102 0.000 1.150 107 W CA 0.013 57.392 57.345 0.056 0.000 0.656 107 W CB -2.253 27.255 29.460 0.080 0.000 2.198 107 W HN 0.046 nan 8.180 nan 0.000 1.417 108 R N 0.434 121.060 120.500 0.210 0.000 2.573 108 R HA 0.531 5.423 4.340 0.921 0.000 0.272 108 R C 0.218 176.564 176.300 0.076 0.000 1.009 108 R CA -1.501 54.685 56.100 0.143 0.000 1.059 108 R CB 0.678 31.038 30.300 0.100 0.000 1.112 108 R HN -0.091 nan 8.270 nan 0.000 0.517 109 L N 2.713 123.974 121.223 0.063 0.000 2.667 109 L HA -0.103 4.789 4.340 0.921 0.000 0.278 109 L C 0.439 177.318 176.870 0.015 0.000 1.217 109 L CA 0.595 55.453 54.840 0.031 0.000 0.935 109 L CB 0.245 42.316 42.059 0.020 0.000 1.193 109 L HN 0.650 nan 8.230 nan 0.000 0.493 110 L N 5.313 126.542 121.223 0.010 0.000 2.316 110 L HA 0.361 5.253 4.340 0.921 0.000 0.207 110 L C 0.826 177.682 176.870 -0.025 0.000 1.070 110 L CA 1.242 56.083 54.840 0.003 0.000 0.820 110 L CB -0.277 41.790 42.059 0.013 0.000 0.992 110 L HN 0.972 nan 8.230 nan 0.000 0.466 111 R N -2.078 118.399 120.500 -0.037 0.000 2.765 111 R HA 0.553 5.446 4.340 0.921 0.000 0.277 111 R C -0.911 175.287 176.300 -0.170 0.000 1.028 111 R CA -0.323 55.691 56.100 -0.144 0.000 0.860 111 R CB 0.052 30.198 30.300 -0.256 0.000 1.270 111 R HN -0.032 nan 8.270 nan 0.000 0.484 112 G N 0.406 109.057 108.800 -0.247 0.000 2.471 112 G HA2 0.656 5.168 3.960 0.921 0.000 0.332 112 G HA3 0.656 5.168 3.960 0.921 0.000 0.332 112 G C -1.688 172.991 174.900 -0.369 0.000 1.176 112 G CA -0.657 44.352 45.100 -0.152 0.000 0.949 112 G HN 0.368 nan 8.290 nan 0.000 0.488 113 Y N -0.886 119.444 120.300 0.051 0.000 2.492 113 Y HA 0.627 5.726 4.550 0.914 0.000 0.346 113 Y C -0.487 175.430 175.900 0.027 0.000 0.997 113 Y CA -0.839 57.283 58.100 0.037 0.000 1.025 113 Y CB 2.881 41.373 38.460 0.053 0.000 1.263 113 Y HN 0.479 nan 8.280 nan 0.000 0.454 114 L N 3.978 125.289 121.223 0.147 0.000 2.680 114 L HA 0.408 5.301 4.340 0.921 0.000 0.260 114 L C -1.637 175.309 176.870 0.127 0.000 0.975 114 L CA -0.205 54.665 54.840 0.050 0.000 0.920 114 L CB 1.157 43.185 42.059 -0.052 0.000 1.234 114 L HN 0.694 nan 8.230 nan 0.000 0.429 115 Q N 3.518 123.344 119.800 0.044 0.000 2.387 115 Q HA 0.706 5.598 4.340 0.921 0.000 0.273 115 Q C -1.469 174.545 176.000 0.023 0.000 1.089 115 Q CA -0.716 55.179 55.803 0.154 0.000 0.824 115 Q CB 2.774 31.580 28.738 0.114 0.000 1.367 115 Q HN 0.409 nan 8.270 nan 0.000 0.443 116 F N 0.134 120.238 119.950 0.257 0.000 2.593 116 F HA 0.794 5.841 4.527 0.866 0.000 0.320 116 F C -0.411 175.540 175.800 0.252 0.000 1.060 116 F CA -0.868 57.287 58.000 0.259 0.000 0.940 116 F CB 2.197 41.375 39.000 0.296 0.000 1.268 116 F HN 0.644 nan 8.300 nan 0.000 0.475 117 A N 1.540 124.609 122.820 0.415 0.000 2.449 117 A HA 0.703 5.575 4.320 0.921 0.000 0.302 117 A C -2.415 175.366 177.584 0.329 0.000 1.048 117 A CA -0.600 51.633 52.037 0.327 0.000 0.708 117 A CB 1.171 20.286 19.000 0.193 0.000 1.274 117 A HN 0.689 nan 8.150 nan 0.000 0.410 118 Y N 1.507 121.896 120.300 0.149 0.000 2.350 118 Y HA 0.437 5.457 4.550 0.783 0.000 0.338 118 Y C 0.400 176.311 175.900 0.018 0.000 0.961 118 Y CA -0.606 57.517 58.100 0.037 0.000 1.100 118 Y CB 1.228 39.644 38.460 -0.072 0.000 1.179 118 Y HN 0.903 nan 8.280 nan 0.000 0.454 119 E N 4.090 123.936 120.200 -0.591 0.000 2.328 119 E HA -0.273 4.629 4.350 0.921 0.000 0.233 119 E C 1.073 177.578 176.600 -0.158 0.000 1.219 119 E CA 1.313 57.458 56.400 -0.426 0.000 0.717 119 E CB -1.626 27.752 29.700 -0.537 0.000 1.210 119 E HN 1.288 nan 8.360 nan 0.000 0.381 120 G N 0.068 108.831 108.800 -0.060 0.000 2.176 120 G HA2 -0.384 4.128 3.960 0.921 0.000 0.253 120 G HA3 -0.384 4.128 3.960 0.921 0.000 0.253 120 G C 0.276 175.195 174.900 0.033 0.000 0.979 120 G CA 0.522 45.618 45.100 -0.007 0.000 0.641 120 G HN 0.412 nan 8.290 nan 0.000 0.530 121 R N 0.952 121.489 120.500 0.063 0.000 2.445 121 R HA 0.418 5.311 4.340 0.921 0.000 0.308 121 R C -0.628 175.780 176.300 0.180 0.000 0.961 121 R CA -0.810 55.353 56.100 0.105 0.000 0.862 121 R CB 0.588 30.951 30.300 0.105 0.000 1.144 121 R HN 0.112 nan 8.270 nan 0.000 0.447 122 D N 3.084 123.579 120.400 0.159 0.000 2.629 122 D HA -0.156 5.037 4.640 0.921 0.000 0.228 122 D C -0.097 176.364 176.300 0.270 0.000 1.127 122 D CA 1.059 55.178 54.000 0.199 0.000 0.855 122 D CB 0.624 41.509 40.800 0.143 0.000 1.180 122 D HN 0.579 nan 8.370 nan 0.000 0.484 123 Y N 2.504 122.917 120.300 0.189 0.000 2.886 123 Y HA 0.363 5.072 4.550 0.265 0.000 0.244 123 Y C 0.049 176.032 175.900 0.138 0.000 1.017 123 Y CA -0.162 58.044 58.100 0.177 0.000 1.389 123 Y CB 0.801 39.385 38.460 0.208 0.000 1.477 123 Y HN 0.410 nan 8.280 nan 0.000 0.466 124 I N 0.925 121.774 120.570 0.465 0.000 2.775 124 I HA 0.676 5.398 4.170 0.921 0.000 0.295 124 I C -1.787 174.653 176.117 0.539 0.000 1.287 124 I CA -0.946 60.564 61.300 0.351 0.000 1.029 124 I CB 2.067 40.180 38.000 0.188 0.000 1.282 124 I HN 0.209 nan 8.210 nan 0.000 0.426 125 A N 6.118 129.243 122.820 0.508 0.000 2.454 125 A HA 0.747 5.620 4.320 0.921 0.000 0.302 125 A C -1.839 176.031 177.584 0.477 0.000 1.079 125 A CA -0.550 51.770 52.037 0.471 0.000 0.731 125 A CB 1.742 20.907 19.000 0.274 0.000 1.299 125 A HN 0.632 nan 8.150 nan 0.000 0.413 126 L N 1.942 123.275 121.223 0.184 0.000 2.305 126 L HA 0.338 5.230 4.340 0.921 0.000 0.281 126 L C 0.150 176.917 176.870 -0.171 0.000 1.085 126 L CA -0.243 54.399 54.840 -0.331 0.000 0.813 126 L CB 0.427 42.115 42.059 -0.618 0.000 1.157 126 L HN 0.736 nan 8.230 nan 0.000 0.436 127 N N 2.682 121.270 118.700 -0.186 0.000 2.260 127 N HA -0.069 5.223 4.740 0.921 0.000 0.230 127 N C 0.735 176.156 175.510 -0.149 0.000 1.323 127 N CA 0.083 53.067 53.050 -0.110 0.000 0.897 127 N CB 0.342 38.781 38.487 -0.081 0.000 1.146 127 N HN 0.738 nan 8.380 nan 0.000 0.460 128 E N 0.209 120.336 120.200 -0.122 0.000 2.265 128 E HA -0.202 4.700 4.350 0.921 0.000 0.196 128 E C 0.380 176.905 176.600 -0.124 0.000 0.996 128 E CA 1.078 57.392 56.400 -0.145 0.000 0.832 128 E CB 0.005 29.632 29.700 -0.122 0.000 0.756 128 E HN 0.561 nan 8.360 nan 0.000 0.491 129 D N 0.650 120.987 120.400 -0.104 0.000 2.392 129 D HA -0.186 5.007 4.640 0.921 0.000 0.228 129 D C 1.005 177.244 176.300 -0.102 0.000 1.003 129 D CA 0.408 54.357 54.000 -0.085 0.000 0.917 129 D CB -0.526 40.236 40.800 -0.063 0.000 0.890 129 D HN 0.425 nan 8.370 nan 0.000 0.532 130 L N -1.455 119.679 121.223 -0.148 0.000 3.858 130 L HA -0.308 4.584 4.340 0.921 0.000 0.425 130 L C 0.951 177.734 176.870 -0.145 0.000 1.177 130 L CA 1.027 55.770 54.840 -0.161 0.000 0.943 130 L CB -1.753 40.250 42.059 -0.093 0.000 1.861 130 L HN 0.217 nan 8.230 nan 0.000 0.985 131 K N -1.563 118.740 120.400 -0.162 0.000 2.544 131 K HA 0.197 5.070 4.320 0.921 0.000 0.213 131 K C 0.671 177.194 176.600 -0.130 0.000 1.392 131 K CA 0.816 57.044 56.287 -0.098 0.000 0.980 131 K CB 1.213 33.699 32.500 -0.023 0.000 1.177 131 K HN 0.451 nan 8.250 nan 0.000 0.570 132 T N -1.486 112.938 114.554 -0.217 0.000 2.906 132 T HA 0.576 5.478 4.350 0.921 0.000 0.295 132 T C -1.266 173.304 174.700 -0.216 0.000 1.061 132 T CA -0.819 61.215 62.100 -0.110 0.000 1.000 132 T CB 1.272 70.150 68.868 0.016 0.000 1.103 132 T HN 0.072 nan 8.240 nan 0.000 0.486 133 W N 0.625 121.990 121.300 0.108 0.000 2.627 133 W HA 0.588 5.798 4.660 0.915 0.000 0.339 133 W C -0.208 176.352 176.519 0.068 0.000 1.058 133 W CA -0.773 56.640 57.345 0.114 0.000 1.223 133 W CB 1.446 31.002 29.460 0.160 0.000 1.389 133 W HN 0.625 nan 8.180 nan 0.000 0.541 134 T N 2.266 117.006 114.554 0.310 0.000 2.749 134 T HA 0.645 5.547 4.350 0.921 0.000 0.287 134 T C 0.012 174.812 174.700 0.166 0.000 0.970 134 T CA -0.493 61.718 62.100 0.185 0.000 0.980 134 T CB 0.812 69.757 68.868 0.128 0.000 0.924 134 T HN 0.522 nan 8.240 nan 0.000 0.456 135 A N 2.145 125.004 122.820 0.064 0.000 2.293 135 A HA 0.763 5.635 4.320 0.921 0.000 0.302 135 A C 1.380 178.933 177.584 -0.052 0.000 1.119 135 A CA -0.463 51.540 52.037 -0.056 0.000 0.823 135 A CB 0.404 19.314 19.000 -0.149 0.000 1.097 135 A HN 0.955 nan 8.150 nan 0.000 0.491 136 A N 1.009 123.769 122.820 -0.100 0.000 2.021 136 A HA 0.365 5.237 4.320 0.921 0.000 0.216 136 A C 0.565 178.121 177.584 -0.047 0.000 1.163 136 A CA 1.749 53.766 52.037 -0.033 0.000 0.676 136 A CB -0.377 18.632 19.000 0.014 0.000 0.818 136 A HN 0.972 nan 8.150 nan 0.000 0.453 137 D N -4.600 115.734 120.400 -0.110 0.000 3.182 137 D HA 0.181 5.373 4.640 0.921 0.000 0.352 137 D C 0.593 176.809 176.300 -0.139 0.000 1.421 137 D CA -0.087 53.863 54.000 -0.083 0.000 0.912 137 D CB -0.335 40.448 40.800 -0.028 0.000 1.461 137 D HN -0.083 nan 8.370 nan 0.000 0.548 138 M N 0.703 120.232 119.600 -0.118 0.000 2.110 138 M HA -0.115 4.917 4.480 0.921 0.000 0.257 138 M C 1.917 178.076 176.300 -0.235 0.000 1.071 138 M CA 3.205 58.414 55.300 -0.152 0.000 1.096 138 M CB -0.643 31.885 32.600 -0.122 0.000 1.300 138 M HN 0.550 nan 8.290 nan 0.000 0.411 139 A N -0.085 122.571 122.820 -0.273 0.000 1.917 139 A HA -0.076 4.797 4.320 0.921 0.000 0.219 139 A C 2.340 179.690 177.584 -0.391 0.000 1.182 139 A CA 2.256 54.055 52.037 -0.397 0.000 0.633 139 A CB -1.550 17.093 19.000 -0.595 0.000 0.819 139 A HN 0.766 nan 8.150 nan 0.000 0.448 140 A N -1.362 121.157 122.820 -0.501 0.000 2.172 140 A HA -0.097 4.776 4.320 0.921 0.000 0.216 140 A C 2.002 179.318 177.584 -0.446 0.000 1.154 140 A CA 1.289 52.876 52.037 -0.750 0.000 0.701 140 A CB -0.359 18.013 19.000 -1.047 0.000 0.789 140 A HN 0.553 nan 8.150 nan 0.000 0.465 141 Q N -0.090 119.509 119.800 -0.335 0.000 2.084 141 Q HA -0.137 4.755 4.340 0.921 0.000 0.202 141 Q C 2.032 177.853 176.000 -0.298 0.000 0.978 141 Q CA 1.386 57.031 55.803 -0.263 0.000 0.844 141 Q CB -0.432 28.187 28.738 -0.198 0.000 0.898 141 Q HN 0.782 nan 8.270 nan 0.000 0.426 142 I N 0.640 120.984 120.570 -0.378 0.000 2.315 142 I HA -0.298 4.424 4.170 0.921 0.000 0.251 142 I C 2.025 177.922 176.117 -0.367 0.000 1.125 142 I CA 1.338 62.371 61.300 -0.445 0.000 1.392 142 I CB -0.266 37.248 38.000 -0.810 0.000 1.065 142 I HN 0.193 nan 8.210 nan 0.000 0.424 143 T N -0.367 113.974 114.554 -0.355 0.000 2.809 143 T HA -0.111 4.791 4.350 0.921 0.000 0.260 143 T C 2.017 176.296 174.700 -0.702 0.000 1.039 143 T CA 0.678 62.429 62.100 -0.582 0.000 1.141 143 T CB -0.200 68.270 68.868 -0.664 0.000 0.869 143 T HN 0.270 nan 8.240 nan 0.000 0.437 144 R N 0.953 121.153 120.500 -0.500 0.000 2.103 144 R HA -0.094 4.798 4.340 0.921 0.000 0.242 144 R C 2.612 178.807 176.300 -0.174 0.000 1.142 144 R CA 1.213 57.109 56.100 -0.339 0.000 0.960 144 R CB -0.072 30.125 30.300 -0.170 0.000 0.858 144 R HN 0.177 nan 8.270 nan 0.000 0.439 145 R N 1.057 121.463 120.500 -0.156 0.000 2.075 145 R HA -0.163 4.730 4.340 0.921 0.000 0.230 145 R C 2.304 178.593 176.300 -0.018 0.000 1.140 145 R CA 2.171 58.229 56.100 -0.071 0.000 0.928 145 R CB -0.411 29.832 30.300 -0.095 0.000 0.834 145 R HN 0.372 nan 8.270 nan 0.000 0.429 146 K N -0.952 119.421 120.400 -0.045 0.000 2.209 146 K HA -0.142 4.730 4.320 0.921 0.000 0.204 146 K C 1.823 178.559 176.600 0.227 0.000 1.048 146 K CA 1.314 57.638 56.287 0.061 0.000 0.940 146 K CB -0.252 32.276 32.500 0.048 0.000 0.729 146 K HN 0.126 nan 8.250 nan 0.000 0.451 147 W N 2.256 123.486 121.300 -0.117 0.000 2.443 147 W HA 0.085 5.314 4.660 0.949 0.000 0.296 147 W C 1.862 178.409 176.519 0.047 0.000 1.202 147 W CA 0.475 57.755 57.345 -0.108 0.000 1.312 147 W CB -0.588 28.610 29.460 -0.438 0.000 1.120 147 W HN 0.188 nan 8.180 nan 0.000 0.536 148 E N 0.014 120.377 120.200 0.271 0.000 2.085 148 E HA -0.257 4.646 4.350 0.921 0.000 0.194 148 E C 2.035 178.746 176.600 0.185 0.000 0.994 148 E CA 1.631 58.189 56.400 0.264 0.000 0.801 148 E CB -0.367 29.452 29.700 0.199 0.000 0.743 148 E HN 0.388 nan 8.360 nan 0.000 0.453 149 Q N 0.012 119.895 119.800 0.139 0.000 2.170 149 Q HA -0.121 4.771 4.340 0.921 0.000 0.203 149 Q C 2.263 178.324 176.000 0.103 0.000 0.976 149 Q CA 1.608 57.471 55.803 0.100 0.000 0.858 149 Q CB -0.097 28.683 28.738 0.070 0.000 0.907 149 Q HN 0.241 nan 8.270 nan 0.000 0.433 150 S N -0.905 114.872 115.700 0.129 0.000 2.575 150 S HA 0.184 5.207 4.470 0.921 0.000 0.215 150 S C 1.292 175.955 174.600 0.106 0.000 0.966 150 S CA 0.362 58.621 58.200 0.097 0.000 0.911 150 S CB 0.334 63.585 63.200 0.085 0.000 0.780 150 S HN 0.462 nan 8.310 nan 0.000 0.514 151 G N 1.229 110.125 108.800 0.159 0.000 2.356 151 G HA2 -0.208 4.304 3.960 0.921 0.000 0.296 151 G HA3 -0.208 4.304 3.960 0.921 0.000 0.296 151 G C 0.932 175.950 174.900 0.196 0.000 1.022 151 G CA 0.274 45.483 45.100 0.183 0.000 0.961 151 G HN 1.159 nan 8.290 nan 0.000 0.510 152 A N -0.178 122.782 122.820 0.232 0.000 1.940 152 A HA 0.210 5.082 4.320 0.921 0.000 0.219 152 A C 2.878 180.702 177.584 0.400 0.000 1.176 152 A CA 2.452 54.600 52.037 0.186 0.000 0.631 152 A CB -0.738 18.240 19.000 -0.037 0.000 0.814 152 A HN 1.963 nan 8.150 nan 0.000 0.446 153 A N 0.243 123.415 122.820 0.586 0.000 1.917 153 A HA -0.244 4.628 4.320 0.921 0.000 0.219 153 A C 1.870 179.596 177.584 0.237 0.000 1.182 153 A CA 1.831 54.127 52.037 0.431 0.000 0.633 153 A CB -0.551 18.564 19.000 0.193 0.000 0.819 153 A HN 0.612 nan 8.150 nan 0.000 0.448 154 E N -0.623 119.681 120.200 0.174 0.000 2.070 154 E HA -0.283 4.619 4.350 0.921 0.000 0.197 154 E C 1.933 178.589 176.600 0.093 0.000 1.004 154 E CA 1.583 58.047 56.400 0.107 0.000 0.805 154 E CB -0.782 28.973 29.700 0.091 0.000 0.744 154 E HN 0.930 nan 8.360 nan 0.000 0.451 155 H N -0.154 118.897 119.070 -0.033 0.000 2.389 155 H HA -0.125 4.982 4.556 0.918 0.000 0.299 155 H C 1.756 177.002 175.328 -0.137 0.000 1.081 155 H CA 1.389 57.348 56.048 -0.149 0.000 1.345 155 H CB 0.040 29.620 29.762 -0.303 0.000 1.393 155 H HN 0.192 nan 8.280 nan 0.000 0.520 156 Y N 1.050 121.287 120.300 -0.104 0.000 2.314 156 Y HA -0.094 5.015 4.550 0.933 0.000 0.293 156 Y C 2.840 178.722 175.900 -0.030 0.000 1.129 156 Y CA 1.003 59.042 58.100 -0.102 0.000 1.201 156 Y CB -0.207 38.262 38.460 0.016 0.000 0.999 156 Y HN 0.102 nan 8.280 nan 0.000 0.541 157 K N 0.796 121.265 120.400 0.115 0.000 2.044 157 K HA -0.247 4.626 4.320 0.921 0.000 0.210 157 K C 2.288 178.902 176.600 0.024 0.000 1.049 157 K CA 1.456 57.773 56.287 0.050 0.000 0.927 157 K CB -0.351 32.166 32.500 0.027 0.000 0.713 157 K HN 0.288 nan 8.250 nan 0.000 0.443 158 A N 0.289 123.112 122.820 0.005 0.000 1.898 158 A HA -0.191 4.681 4.320 0.921 0.000 0.216 158 A C 2.069 179.652 177.584 -0.002 0.000 1.181 158 A CA 1.477 53.515 52.037 0.001 0.000 0.620 158 A CB -0.907 18.102 19.000 0.016 0.000 0.819 158 A HN 0.615 nan 8.150 nan 0.000 0.442 159 Y N 0.265 120.481 120.300 -0.141 0.000 2.145 159 Y HA -0.190 4.912 4.550 0.921 0.000 0.286 159 Y C 1.868 177.765 175.900 -0.005 0.000 1.145 159 Y CA 1.794 59.835 58.100 -0.100 0.000 1.148 159 Y CB -0.338 38.008 38.460 -0.190 0.000 0.981 159 Y HN 0.182 nan 8.280 nan 0.000 0.507 160 L N 0.774 121.973 121.223 -0.041 0.000 2.046 160 L HA -0.187 4.705 4.340 0.921 0.000 0.208 160 L C 2.099 178.898 176.870 -0.118 0.000 1.077 160 L CA 1.913 56.702 54.840 -0.086 0.000 0.747 160 L CB -1.065 41.035 42.059 0.067 0.000 0.896 160 L HN 0.374 nan 8.230 nan 0.000 0.432 161 E N -1.789 118.368 120.200 -0.072 0.000 2.474 161 E HA 0.112 5.014 4.350 0.921 0.000 0.194 161 E C 1.662 178.230 176.600 -0.053 0.000 1.041 161 E CA 0.450 56.821 56.400 -0.048 0.000 0.874 161 E CB 0.157 29.843 29.700 -0.024 0.000 0.914 161 E HN 0.498 nan 8.360 nan 0.000 0.498 162 G N 1.238 109.988 108.800 -0.083 0.000 2.754 162 G HA2 -0.060 4.452 3.960 0.921 0.000 0.210 162 G HA3 -0.060 4.452 3.960 0.921 0.000 0.210 162 G C 1.014 175.877 174.900 -0.061 0.000 2.092 162 G CA -0.171 44.897 45.100 -0.053 0.000 0.766 162 G HN -0.009 nan 8.290 nan 0.000 0.745 163 E N -0.496 119.678 120.200 -0.044 0.000 2.068 163 E HA -0.283 4.619 4.350 0.921 0.000 0.207 163 E C 2.470 179.082 176.600 0.019 0.000 1.032 163 E CA 1.567 58.014 56.400 0.080 0.000 0.839 163 E CB -0.454 29.323 29.700 0.128 0.000 0.758 163 E HN 0.321 nan 8.360 nan 0.000 0.457 164 c N 0.455 118.800 118.600 -0.424 0.000 2.367 164 c HA -0.193 4.929 4.570 0.921 0.000 0.276 164 c C 2.811 176.904 174.090 0.004 0.000 1.195 164 c CA 1.300 57.456 56.329 -0.289 0.000 1.756 164 c CB -0.913 41.320 42.510 -0.461 0.000 2.046 164 c HN 0.278 nan 8.230 nan 0.000 0.453 165 V N 0.738 120.642 119.914 -0.017 0.000 2.407 165 V HA -0.212 4.461 4.120 0.921 0.000 0.248 165 V C 2.520 178.700 176.094 0.144 0.000 1.055 165 V CA 2.380 64.726 62.300 0.076 0.000 1.049 165 V CB -0.877 30.989 31.823 0.071 0.000 0.662 165 V HN 0.674 nan 8.190 nan 0.000 0.455 166 E N -1.041 119.192 120.200 0.055 0.000 2.072 166 E HA -0.234 4.669 4.350 0.921 0.000 0.191 166 E C 2.045 178.536 176.600 -0.182 0.000 0.985 166 E CA 1.646 58.005 56.400 -0.067 0.000 0.801 166 E CB -0.121 29.497 29.700 -0.136 0.000 0.750 166 E HN 0.743 nan 8.360 nan 0.000 0.452 167 W N 0.423 121.637 121.300 -0.144 0.000 2.523 167 W HA 0.001 5.214 4.660 0.922 0.000 0.278 167 W C 2.129 178.313 176.519 -0.558 0.000 1.236 167 W CA -0.089 57.013 57.345 -0.405 0.000 1.306 167 W CB -0.445 28.818 29.460 -0.327 0.000 1.101 167 W HN 0.162 nan 8.180 nan 0.000 0.577 168 L N 0.331 121.566 121.223 0.021 0.000 1.990 168 L HA -0.274 4.619 4.340 0.921 0.000 0.213 168 L C 2.206 179.009 176.870 -0.112 0.000 1.072 168 L CA 2.276 57.117 54.840 0.001 0.000 0.755 168 L CB -1.349 40.703 42.059 -0.013 0.000 0.889 168 L HN 0.044 nan 8.230 nan 0.000 0.432 169 H N -1.027 117.993 119.070 -0.084 0.000 2.353 169 H HA -0.181 4.927 4.556 0.920 0.000 0.298 169 H C 2.446 177.705 175.328 -0.115 0.000 1.103 169 H CA 2.181 58.215 56.048 -0.023 0.000 1.293 169 H CB -0.112 29.645 29.762 -0.009 0.000 1.372 169 H HN 0.264 nan 8.280 nan 0.000 0.501 170 R N -0.121 120.298 120.500 -0.136 0.000 2.080 170 R HA -0.192 4.701 4.340 0.921 0.000 0.236 170 R C 1.685 177.903 176.300 -0.135 0.000 1.137 170 R CA 1.839 57.797 56.100 -0.238 0.000 0.943 170 R CB -0.329 29.683 30.300 -0.479 0.000 0.846 170 R HN 0.352 nan 8.270 nan 0.000 0.431 171 Y N 0.701 120.971 120.300 -0.050 0.000 2.224 171 Y HA -0.159 4.942 4.550 0.919 0.000 0.289 171 Y C 2.185 177.807 175.900 -0.463 0.000 1.146 171 Y CA 0.881 58.842 58.100 -0.231 0.000 1.182 171 Y CB -0.614 37.674 38.460 -0.287 0.000 0.983 171 Y HN 0.065 nan 8.280 nan 0.000 0.524 172 L N -0.118 121.001 121.223 -0.173 0.000 2.376 172 L HA -0.126 4.767 4.340 0.921 0.000 0.219 172 L C 2.431 179.211 176.870 -0.150 0.000 1.133 172 L CA 1.227 55.930 54.840 -0.229 0.000 0.816 172 L CB -0.373 41.567 42.059 -0.198 0.000 0.933 172 L HN 0.105 nan 8.230 nan 0.000 0.449 173 K N 0.422 120.763 120.400 -0.099 0.000 2.137 173 K HA -0.060 4.812 4.320 0.921 0.000 0.202 173 K C 1.472 178.015 176.600 -0.095 0.000 1.052 173 K CA 1.219 57.462 56.287 -0.074 0.000 0.961 173 K CB 0.077 32.545 32.500 -0.052 0.000 0.741 173 K HN 0.396 nan 8.250 nan 0.000 0.452 174 N N -0.898 117.736 118.700 -0.109 0.000 2.463 174 N HA -0.004 5.288 4.740 0.921 0.000 0.181 174 N C 0.714 176.110 175.510 -0.189 0.000 1.078 174 N CA 0.480 53.497 53.050 -0.055 0.000 0.902 174 N CB 0.636 39.183 38.487 0.100 0.000 0.970 174 N HN 0.185 nan 8.380 nan 0.000 0.451 175 G N -0.523 107.942 108.800 -0.559 0.000 4.379 175 G HA2 0.014 4.527 3.960 0.921 0.000 0.290 175 G HA3 0.014 4.527 3.960 0.921 0.000 0.290 175 G C 0.450 175.063 174.900 -0.478 0.000 1.065 175 G CA -0.315 44.232 45.100 -0.922 0.000 0.833 175 G HN -0.009 nan 8.290 nan 0.000 0.512 176 N N 1.869 120.427 118.700 -0.235 0.000 2.039 176 N HA -0.084 5.209 4.740 0.921 0.000 0.193 176 N C 2.497 177.996 175.510 -0.019 0.000 1.044 176 N CA 1.689 54.679 53.050 -0.099 0.000 0.847 176 N CB -0.063 38.399 38.487 -0.040 0.000 1.030 176 N HN 0.268 nan 8.380 nan 0.000 0.422 177 A N -0.613 122.208 122.820 0.000 0.000 1.930 177 A HA -0.056 4.817 4.320 0.921 0.000 0.217 177 A C 2.264 179.893 177.584 0.075 0.000 1.175 177 A CA 1.902 53.965 52.037 0.044 0.000 0.627 177 A CB -1.014 18.012 19.000 0.042 0.000 0.815 177 A HN 0.405 nan 8.150 nan 0.000 0.443 178 T N 0.386 114.988 114.554 0.081 0.000 2.788 178 T HA -0.074 4.829 4.350 0.921 0.000 0.268 178 T C 1.761 176.572 174.700 0.184 0.000 1.044 178 T CA 1.364 63.559 62.100 0.157 0.000 1.139 178 T CB -0.291 68.749 68.868 0.288 0.000 0.867 178 T HN 0.358 nan 8.240 nan 0.000 0.454 179 L N 0.315 121.619 121.223 0.135 0.000 2.072 179 L HA 0.100 4.992 4.340 0.921 0.000 0.205 179 L C 1.941 178.922 176.870 0.185 0.000 1.079 179 L CA 0.855 55.800 54.840 0.175 0.000 0.752 179 L CB -0.409 41.705 42.059 0.091 0.000 0.906 179 L HN 0.240 nan 8.230 nan 0.000 0.436 180 L N -0.187 121.123 121.223 0.145 0.000 2.721 180 L HA -0.097 4.796 4.340 0.921 0.000 0.241 180 L C 1.173 178.142 176.870 0.165 0.000 1.168 180 L CA 0.042 54.964 54.840 0.137 0.000 0.866 180 L CB -0.867 41.260 42.059 0.114 0.000 0.996 180 L HN 0.159 nan 8.230 nan 0.000 0.451 181 R N 1.335 121.965 120.500 0.217 0.000 2.538 181 R HA -0.004 4.889 4.340 0.921 0.000 0.273 181 R C 0.027 176.539 176.300 0.353 0.000 0.967 181 R CA 1.032 57.293 56.100 0.268 0.000 1.101 181 R CB 0.265 30.750 30.300 0.308 0.000 0.908 181 R HN 0.211 nan 8.270 nan 0.000 0.411 182 T N 0.226 114.969 114.554 0.316 0.000 3.105 182 T HA 0.268 5.170 4.350 0.921 0.000 0.321 182 T C -1.192 173.700 174.700 0.321 0.000 1.135 182 T CA -1.149 61.179 62.100 0.381 0.000 1.053 182 T CB 1.842 70.881 68.868 0.285 0.000 1.133 182 T HN 0.419 nan 8.240 nan 0.000 0.463 183 D N 2.937 123.564 120.400 0.378 0.000 2.308 183 D HA 0.449 5.641 4.640 0.921 0.000 0.242 183 D C 0.314 176.736 176.300 0.203 0.000 1.059 183 D CA -0.395 53.751 54.000 0.243 0.000 0.830 183 D CB 2.164 43.082 40.800 0.197 0.000 1.161 183 D HN 0.775 nan 8.370 nan 0.000 0.494 184 S N 1.700 117.489 115.700 0.149 0.000 2.617 184 S HA 0.542 5.565 4.470 0.921 0.000 0.269 184 S C -2.622 172.014 174.600 0.060 0.000 1.292 184 S CA -1.223 57.032 58.200 0.091 0.000 1.010 184 S CB 1.264 64.532 63.200 0.115 0.000 0.944 184 S HN 0.132 nan 8.310 nan 0.000 0.536 185 P HA 0.382 nan 4.420 nan 0.000 0.278 185 P C -1.084 176.278 177.300 0.102 0.000 1.238 185 P CA -0.564 62.596 63.100 0.100 0.000 0.794 185 P CB 0.355 32.007 31.700 -0.081 0.000 0.955 186 K N 1.651 122.145 120.400 0.156 0.000 2.265 186 K HA 0.696 5.568 4.320 0.921 0.000 0.267 186 K C -0.304 176.408 176.600 0.188 0.000 0.994 186 K CA -0.529 55.839 56.287 0.136 0.000 0.860 186 K CB 1.432 34.004 32.500 0.120 0.000 1.099 186 K HN 0.466 nan 8.250 nan 0.000 0.448 187 A N 2.831 125.745 122.820 0.156 0.000 2.313 187 A HA 0.718 5.591 4.320 0.921 0.000 0.323 187 A C -0.965 176.782 177.584 0.271 0.000 1.133 187 A CA -0.448 51.702 52.037 0.187 0.000 0.847 187 A CB 0.816 19.859 19.000 0.072 0.000 1.308 187 A HN 0.954 nan 8.150 nan 0.000 0.475 188 H N -2.134 117.034 119.070 0.163 0.000 2.969 188 H HA 0.493 5.601 4.556 0.921 0.000 0.304 188 H C -2.527 172.957 175.328 0.261 0.000 1.400 188 H CA -0.573 55.571 56.048 0.159 0.000 1.182 188 H CB 0.383 30.204 29.762 0.099 0.000 1.865 188 H HN 0.576 nan 8.280 nan 0.000 0.512 189 V N 2.389 122.444 119.914 0.234 0.000 2.495 189 V HA 0.422 5.095 4.120 0.921 0.000 0.298 189 V C 0.522 176.835 176.094 0.365 0.000 1.031 189 V CA -0.038 62.433 62.300 0.285 0.000 0.871 189 V CB 1.632 33.708 31.823 0.422 0.000 0.988 189 V HN 0.999 nan 8.190 nan 0.000 0.432 190 T N 0.675 115.383 114.554 0.256 0.000 2.948 190 T HA 0.545 5.447 4.350 0.921 0.000 0.285 190 T C -0.658 173.931 174.700 -0.185 0.000 1.019 190 T CA -0.634 61.540 62.100 0.123 0.000 1.013 190 T CB 1.804 70.729 68.868 0.096 0.000 1.117 190 T HN 0.657 nan 8.240 nan 0.000 0.533 191 H N 0.553 119.268 119.070 -0.592 0.000 2.658 191 H HA 0.431 5.540 4.556 0.921 0.000 0.337 191 H C -1.418 173.394 175.328 -0.859 0.000 1.009 191 H CA -0.479 55.104 56.048 -0.776 0.000 1.231 191 H CB 0.897 30.054 29.762 -1.008 0.000 1.508 191 H HN 0.880 nan 8.280 nan 0.000 0.517 192 H N 4.803 123.766 119.070 -0.178 0.000 2.856 192 H HA 0.260 5.368 4.556 0.921 0.000 0.355 192 H C -2.345 172.910 175.328 -0.120 0.000 1.079 192 H CA -1.782 54.217 56.048 -0.081 0.000 1.240 192 H CB 2.244 31.945 29.762 -0.102 0.000 1.701 192 H HN 0.475 nan 8.280 nan 0.000 0.527 193 P HA -0.001 nan 4.420 nan 0.000 0.269 193 P C 0.038 177.322 177.300 -0.026 0.000 1.217 193 P CA 0.104 63.205 63.100 0.002 0.000 0.783 193 P CB 2.030 33.740 31.700 0.017 0.000 0.898 194 R N 0.901 121.367 120.500 -0.056 0.000 2.076 194 R HA 0.190 5.082 4.340 0.921 0.000 0.125 194 R C 1.374 177.648 176.300 -0.043 0.000 1.907 194 R CA 0.388 56.453 56.100 -0.058 0.000 1.623 194 R CB -0.165 30.085 30.300 -0.083 0.000 1.357 194 R HN 0.632 nan 8.270 nan 0.000 0.476 195 S N 0.201 115.873 115.700 -0.047 0.000 2.626 195 S HA 0.318 5.340 4.470 0.921 0.000 0.243 195 S C -0.740 173.840 174.600 -0.034 0.000 1.116 195 S CA -0.669 57.510 58.200 -0.035 0.000 1.089 195 S CB 0.079 63.259 63.200 -0.033 0.000 1.180 195 S HN 0.293 nan 8.310 nan 0.000 0.523 196 K N 0.932 121.315 120.400 -0.029 0.000 2.379 196 K HA 0.514 5.386 4.320 0.921 0.000 0.284 196 K C 0.862 177.444 176.600 -0.030 0.000 1.044 196 K CA 0.263 56.536 56.287 -0.024 0.000 0.974 196 K CB -0.289 32.200 32.500 -0.018 0.000 0.962 196 K HN 1.066 nan 8.250 nan 0.000 0.474 197 G N 2.195 110.979 108.800 -0.027 0.000 2.296 197 G HA2 -0.345 4.168 3.960 0.921 0.000 0.282 197 G HA3 -0.345 4.168 3.960 0.921 0.000 0.282 197 G C -0.482 174.389 174.900 -0.048 0.000 1.014 197 G CA 0.981 46.064 45.100 -0.029 0.000 0.812 197 G HN 0.798 nan 8.290 nan 0.000 0.508 198 E N -1.922 118.238 120.200 -0.065 0.000 2.366 198 E HA 0.732 5.634 4.350 0.921 0.000 0.278 198 E C -0.998 175.521 176.600 -0.135 0.000 0.923 198 E CA -1.249 55.088 56.400 -0.105 0.000 0.761 198 E CB 2.425 32.065 29.700 -0.100 0.000 1.231 198 E HN 0.259 nan 8.360 nan 0.000 0.443 199 V N 1.148 120.932 119.914 -0.216 0.000 3.001 199 V HA 0.519 5.191 4.120 0.921 0.000 0.314 199 V C -0.558 175.318 176.094 -0.363 0.000 1.099 199 V CA -0.737 61.389 62.300 -0.290 0.000 0.989 199 V CB 2.427 34.010 31.823 -0.401 0.000 1.040 199 V HN 0.856 nan 8.190 nan 0.000 0.434 200 T N 4.680 119.025 114.554 -0.348 0.000 2.788 200 T HA 0.499 5.401 4.350 0.921 0.000 0.296 200 T C -0.811 173.641 174.700 -0.413 0.000 1.009 200 T CA -0.338 61.566 62.100 -0.326 0.000 0.949 200 T CB 0.526 69.291 68.868 -0.172 0.000 0.946 200 T HN 0.168 nan 8.240 nan 0.000 0.453 201 L N 3.958 124.880 121.223 -0.500 0.000 2.257 201 L HA 0.509 5.402 4.340 0.921 0.000 0.290 201 L C 0.469 177.270 176.870 -0.115 0.000 1.044 201 L CA -0.349 54.253 54.840 -0.397 0.000 0.810 201 L CB 0.743 42.522 42.059 -0.467 0.000 1.193 201 L HN 0.558 nan 8.230 nan 0.000 0.425 202 R N 2.761 123.287 120.500 0.043 0.000 2.393 202 R HA 0.451 5.343 4.340 0.921 0.000 0.310 202 R C -0.950 175.506 176.300 0.260 0.000 0.968 202 R CA -0.338 55.821 56.100 0.099 0.000 0.867 202 R CB 1.314 31.518 30.300 -0.160 0.000 1.124 202 R HN 0.681 nan 8.270 nan 0.000 0.450 203 c N 6.559 125.325 118.600 0.277 0.000 2.273 203 c HA 0.541 5.664 4.570 0.921 0.000 0.328 203 c C -1.147 172.946 174.090 0.006 0.000 1.275 203 c CA -0.608 55.776 56.329 0.092 0.000 1.704 203 c CB -0.569 41.775 42.510 -0.277 0.000 2.326 203 c HN 0.912 nan 8.230 nan 0.000 0.517 204 W N 4.507 125.749 121.300 -0.095 0.000 2.529 204 W HA 0.611 5.824 4.660 0.921 0.000 0.321 204 W C -0.030 176.523 176.519 0.056 0.000 1.047 204 W CA -0.291 57.050 57.345 -0.006 0.000 1.216 204 W CB 1.550 30.861 29.460 -0.247 0.000 1.357 204 W HN 0.921 nan 8.180 nan 0.000 0.489 205 A N 5.170 128.216 122.820 0.375 0.000 2.303 205 A HA 0.874 5.746 4.320 0.921 0.000 0.320 205 A C -1.333 176.624 177.584 0.623 0.000 1.192 205 A CA -0.565 51.681 52.037 0.349 0.000 0.821 205 A CB 0.615 19.640 19.000 0.042 0.000 1.188 205 A HN 0.690 nan 8.150 nan 0.000 0.492 206 L N 1.596 123.145 121.223 0.544 0.000 2.401 206 L HA 0.657 5.549 4.340 0.921 0.000 0.266 206 L C 1.001 178.064 176.870 0.321 0.000 0.991 206 L CA -0.116 54.984 54.840 0.434 0.000 0.818 206 L CB 2.205 44.467 42.059 0.339 0.000 1.321 206 L HN 1.265 nan 8.230 nan 0.000 0.413 207 G N 2.164 111.047 108.800 0.138 0.000 2.147 207 G HA2 -0.288 4.224 3.960 0.921 0.000 0.244 207 G HA3 -0.288 4.224 3.960 0.921 0.000 0.244 207 G C -0.357 174.606 174.900 0.104 0.000 1.005 207 G CA 0.430 45.572 45.100 0.070 0.000 0.713 207 G HN 0.562 nan 8.290 nan 0.000 0.515 208 F N -1.207 118.799 119.950 0.093 0.000 2.432 208 F HA 0.879 5.958 4.527 0.920 0.000 0.329 208 F C -0.267 175.667 175.800 0.224 0.000 1.076 208 F CA -2.583 55.414 58.000 -0.005 0.000 1.018 208 F CB 1.242 40.070 39.000 -0.287 0.000 1.201 208 F HN 0.158 nan 8.300 nan 0.000 0.489 209 Y N 2.958 123.402 120.300 0.240 0.000 2.482 209 Y HA 0.540 5.642 4.550 0.920 0.000 0.334 209 Y C -2.952 173.279 175.900 0.551 0.000 1.091 209 Y CA -2.463 55.871 58.100 0.391 0.000 1.027 209 Y CB 2.554 41.170 38.460 0.261 0.000 1.306 209 Y HN 0.510 nan 8.280 nan 0.000 0.446 210 P HA 0.252 nan 4.420 nan 0.000 0.282 210 P C -0.028 177.250 177.300 -0.037 0.000 1.287 210 P CA 0.317 63.047 63.100 -0.617 0.000 0.792 210 P CB 1.020 32.286 31.700 -0.723 0.000 1.163 211 A N -0.575 121.926 122.820 -0.532 0.000 1.948 211 A HA -0.180 4.693 4.320 0.921 0.000 0.220 211 A C 1.075 178.616 177.584 -0.071 0.000 1.177 211 A CA 1.536 53.121 52.037 -0.753 0.000 0.636 211 A CB -1.626 16.584 19.000 -1.317 0.000 0.815 211 A HN 0.575 nan 8.150 nan 0.000 0.449 212 D N -0.305 120.036 120.400 -0.099 0.000 2.520 212 D HA 0.288 5.481 4.640 0.921 0.000 0.243 212 D C -0.396 175.922 176.300 0.030 0.000 1.160 212 D CA 0.759 54.719 54.000 -0.067 0.000 0.877 212 D CB -0.021 40.694 40.800 -0.142 0.000 1.150 212 D HN 0.354 nan 8.370 nan 0.000 0.494 213 I N 1.589 122.151 120.570 -0.013 0.000 3.149 213 I HA 0.345 5.067 4.170 0.921 0.000 0.310 213 I C -1.361 174.723 176.117 -0.053 0.000 1.343 213 I CA -0.370 60.898 61.300 -0.054 0.000 0.955 213 I CB 2.263 40.066 38.000 -0.327 0.000 1.309 213 I HN 0.231 nan 8.210 nan 0.000 0.478 214 T N 4.905 119.450 114.554 -0.015 0.000 3.109 214 T HA 0.532 5.435 4.350 0.921 0.000 0.311 214 T C -1.078 173.676 174.700 0.090 0.000 1.011 214 T CA -0.384 61.739 62.100 0.037 0.000 1.026 214 T CB 1.307 70.201 68.868 0.043 0.000 1.047 214 T HN 0.295 nan 8.240 nan 0.000 0.448 215 L N 3.126 124.357 121.223 0.013 0.000 2.331 215 L HA 0.844 5.736 4.340 0.921 0.000 0.275 215 L C 0.436 177.309 176.870 0.004 0.000 1.022 215 L CA -0.705 54.111 54.840 -0.039 0.000 0.812 215 L CB 1.920 43.919 42.059 -0.099 0.000 1.257 215 L HN 0.778 nan 8.230 nan 0.000 0.435 216 T N -2.638 111.889 114.554 -0.045 0.000 2.912 216 T HA 0.475 5.377 4.350 0.921 0.000 0.299 216 T C -1.337 173.313 174.700 -0.083 0.000 1.052 216 T CA -0.678 61.436 62.100 0.023 0.000 0.996 216 T CB 1.009 69.956 68.868 0.132 0.000 1.070 216 T HN 0.434 nan 8.240 nan 0.000 0.465 217 W N 2.847 124.197 121.300 0.082 0.000 2.429 217 W HA 0.499 5.711 4.660 0.920 0.000 0.314 217 W C 0.195 176.765 176.519 0.086 0.000 1.062 217 W CA -0.590 56.811 57.345 0.092 0.000 1.211 217 W CB 1.577 31.098 29.460 0.100 0.000 1.305 217 W HN 0.830 nan 8.180 nan 0.000 0.476 218 Q N 3.752 123.846 119.800 0.489 0.000 2.413 218 Q HA 0.747 5.639 4.340 0.921 0.000 0.276 218 Q C -2.012 174.071 176.000 0.139 0.000 1.099 218 Q CA -1.216 54.733 55.803 0.244 0.000 0.814 218 Q CB 2.792 31.618 28.738 0.146 0.000 1.379 218 Q HN 0.587 nan 8.270 nan 0.000 0.436 219 L N 1.204 122.405 121.223 -0.036 0.000 2.381 219 L HA 0.444 5.336 4.340 0.921 0.000 0.268 219 L C -0.927 175.857 176.870 -0.144 0.000 0.997 219 L CA -0.185 54.489 54.840 -0.276 0.000 0.818 219 L CB 1.897 43.679 42.059 -0.462 0.000 1.310 219 L HN 0.866 nan 8.230 nan 0.000 0.416 220 N N 3.278 121.891 118.700 -0.144 0.000 1.585 220 N HA -0.021 5.271 4.740 0.921 0.000 0.387 220 N C 0.974 176.459 175.510 -0.042 0.000 1.157 220 N CA 1.463 54.470 53.050 -0.072 0.000 0.782 220 N CB -0.017 38.427 38.487 -0.072 0.000 0.968 220 N HN 1.178 nan 8.380 nan 0.000 0.537 221 G N 1.879 110.668 108.800 -0.019 0.000 2.815 221 G HA2 -0.425 4.087 3.960 0.921 0.000 0.326 221 G HA3 -0.425 4.087 3.960 0.921 0.000 0.326 221 G C 0.423 175.325 174.900 0.003 0.000 1.191 221 G CA 1.498 46.595 45.100 -0.005 0.000 0.965 221 G HN 0.875 nan 8.290 nan 0.000 0.564 222 E N -2.066 118.138 120.200 0.006 0.000 2.476 222 E HA 0.155 5.057 4.350 0.921 0.000 0.267 222 E C 0.226 176.850 176.600 0.040 0.000 1.111 222 E CA -0.121 56.295 56.400 0.028 0.000 1.903 222 E CB 0.073 29.799 29.700 0.043 0.000 3.037 222 E HN 0.358 nan 8.360 nan 0.000 1.041 223 E N 1.569 121.791 120.200 0.037 0.000 2.417 223 E HA 0.241 5.143 4.350 0.921 0.000 0.261 223 E C -1.085 175.554 176.600 0.065 0.000 1.000 223 E CA 0.019 56.450 56.400 0.053 0.000 0.919 223 E CB 0.660 30.382 29.700 0.038 0.000 0.955 223 E HN 0.224 nan 8.360 nan 0.000 0.455 224 L N 4.978 126.261 121.223 0.099 0.000 2.511 224 L HA 0.165 5.058 4.340 0.921 0.000 0.252 224 L C 0.595 177.533 176.870 0.114 0.000 1.542 224 L CA 0.125 55.032 54.840 0.113 0.000 0.822 224 L CB 0.480 42.638 42.059 0.165 0.000 1.050 224 L HN 0.706 nan 8.230 nan 0.000 0.516 225 T N -0.291 114.310 114.554 0.078 0.000 3.356 225 T HA 0.051 4.954 4.350 0.921 0.000 0.220 225 T C 0.616 175.350 174.700 0.056 0.000 0.963 225 T CA 0.305 62.446 62.100 0.068 0.000 1.540 225 T CB 0.201 69.097 68.868 0.047 0.000 1.320 225 T HN 0.366 nan 8.240 nan 0.000 0.448 226 Q N 2.246 122.070 119.800 0.039 0.000 2.912 226 Q HA 0.142 5.034 4.340 0.921 0.000 0.231 226 Q C -0.534 175.483 176.000 0.028 0.000 1.304 226 Q CA 0.563 56.384 55.803 0.029 0.000 0.894 226 Q CB 0.084 28.835 28.738 0.021 0.000 1.757 226 Q HN 0.618 nan 8.270 nan 0.000 0.521 227 D N -0.512 119.910 120.400 0.036 0.000 1.675 227 D HA -0.021 5.172 4.640 0.921 0.000 0.756 227 D C -0.168 176.152 176.300 0.033 0.000 0.603 227 D CA 0.221 54.238 54.000 0.029 0.000 1.278 227 D CB 0.291 41.112 40.800 0.035 0.000 1.227 227 D HN 0.449 nan 8.370 nan 0.000 0.412 228 M N 0.827 120.467 119.600 0.067 0.000 2.404 228 M HA 0.661 5.693 4.480 0.921 0.000 0.338 228 M C -0.484 175.890 176.300 0.123 0.000 1.150 228 M CA -0.581 54.782 55.300 0.104 0.000 1.016 228 M CB 2.650 35.368 32.600 0.196 0.000 1.672 228 M HN -0.282 nan 8.290 nan 0.000 0.448 229 E N 2.468 122.768 120.200 0.166 0.000 2.130 229 E HA 0.476 5.378 4.350 0.921 0.000 0.284 229 E C -1.886 174.871 176.600 0.261 0.000 1.018 229 E CA -0.509 56.017 56.400 0.210 0.000 0.817 229 E CB 1.196 31.061 29.700 0.276 0.000 1.078 229 E HN 0.667 nan 8.360 nan 0.000 0.396 230 L N 5.713 126.978 121.223 0.069 0.000 2.322 230 L HA 0.426 5.318 4.340 0.921 0.000 0.281 230 L C -1.061 175.615 176.870 -0.323 0.000 1.014 230 L CA -0.923 53.877 54.840 -0.067 0.000 0.815 230 L CB 1.723 43.762 42.059 -0.033 0.000 1.247 230 L HN 0.409 nan 8.230 nan 0.000 0.421 231 V N 1.191 120.717 119.914 -0.647 0.000 2.532 231 V HA 0.582 5.254 4.120 0.921 0.000 0.295 231 V C 0.192 176.065 176.094 -0.368 0.000 1.041 231 V CA -0.995 60.898 62.300 -0.679 0.000 0.926 231 V CB 1.274 32.381 31.823 -1.193 0.000 0.992 231 V HN 0.685 nan 8.190 nan 0.000 0.457 232 E N 1.951 122.003 120.200 -0.246 0.000 2.442 232 E HA 0.089 4.991 4.350 0.921 0.000 0.262 232 E C 0.279 176.814 176.600 -0.108 0.000 1.004 232 E CA 0.314 56.632 56.400 -0.137 0.000 0.928 232 E CB 0.557 30.201 29.700 -0.093 0.000 0.937 232 E HN 0.841 nan 8.360 nan 0.000 0.446 233 T N 4.133 118.668 114.554 -0.031 0.000 2.901 233 T HA 0.239 5.141 4.350 0.921 0.000 0.301 233 T C 0.549 175.318 174.700 0.115 0.000 1.012 233 T CA -0.173 61.966 62.100 0.065 0.000 1.135 233 T CB 0.357 69.283 68.868 0.097 0.000 0.936 233 T HN 0.348 nan 8.240 nan 0.000 0.539 234 R N 2.840 123.448 120.500 0.180 0.000 2.725 234 R HA 0.533 5.426 4.340 0.921 0.000 0.277 234 R C -3.322 173.100 176.300 0.204 0.000 0.987 234 R CA -2.488 53.714 56.100 0.171 0.000 0.901 234 R CB 1.419 31.761 30.300 0.069 0.000 1.207 234 R HN 0.275 nan 8.270 nan 0.000 0.463 235 P HA 0.077 nan 4.420 nan 0.000 0.276 235 P C 0.104 177.310 177.300 -0.156 0.000 1.243 235 P CA -0.058 62.911 63.100 -0.217 0.000 0.768 235 P CB 1.563 33.161 31.700 -0.170 0.000 0.856 236 A N 3.469 126.156 122.820 -0.222 0.000 2.066 236 A HA 0.256 5.128 4.320 0.921 0.000 0.218 236 A C 1.683 179.203 177.584 -0.106 0.000 1.157 236 A CA 1.538 53.509 52.037 -0.110 0.000 0.670 236 A CB -1.087 17.851 19.000 -0.103 0.000 0.804 236 A HN 0.674 nan 8.150 nan 0.000 0.453 237 G N -0.321 108.381 108.800 -0.163 0.000 2.284 237 G HA2 -0.212 4.300 3.960 0.921 0.000 0.201 237 G HA3 -0.212 4.300 3.960 0.921 0.000 0.201 237 G C 0.338 175.157 174.900 -0.133 0.000 0.998 237 G CA 0.687 45.712 45.100 -0.124 0.000 0.651 237 G HN 0.772 nan 8.290 nan 0.000 0.489 238 D N 0.089 120.397 120.400 -0.154 0.000 2.462 238 D HA 0.460 5.652 4.640 0.921 0.000 0.221 238 D C 1.656 177.859 176.300 -0.161 0.000 1.173 238 D CA 0.675 54.596 54.000 -0.131 0.000 0.831 238 D CB -0.115 40.624 40.800 -0.100 0.000 1.001 238 D HN 1.569 nan 8.370 nan 0.000 0.499 239 G N 0.468 109.136 108.800 -0.220 0.000 2.345 239 G HA2 -0.280 4.232 3.960 0.921 0.000 0.218 239 G HA3 -0.280 4.232 3.960 0.921 0.000 0.218 239 G C 0.652 175.376 174.900 -0.295 0.000 1.058 239 G CA 0.255 45.209 45.100 -0.243 0.000 0.632 239 G HN 0.763 nan 8.290 nan 0.000 0.508 240 T N -0.765 113.625 114.554 -0.274 0.000 2.788 240 T HA 0.702 5.604 4.350 0.921 0.000 0.280 240 T C 0.043 174.398 174.700 -0.575 0.000 0.984 240 T CA -0.139 61.810 62.100 -0.251 0.000 0.972 240 T CB 1.668 70.453 68.868 -0.139 0.000 1.039 240 T HN 0.427 nan 8.240 nan 0.000 0.530 241 F N -0.379 119.283 119.950 -0.480 0.000 2.631 241 F HA 0.578 5.657 4.527 0.920 0.000 0.328 241 F C 0.330 175.567 175.800 -0.937 0.000 1.067 241 F CA -1.006 56.595 58.000 -0.664 0.000 0.969 241 F CB 2.442 40.990 39.000 -0.754 0.000 1.332 241 F HN 0.556 nan 8.300 nan 0.000 0.490 242 Q N 1.299 120.997 119.800 -0.170 0.000 2.379 242 Q HA 0.546 5.438 4.340 0.921 0.000 0.278 242 Q C -1.450 174.787 176.000 0.395 0.000 1.068 242 Q CA -1.224 54.704 55.803 0.208 0.000 0.816 242 Q CB 3.805 32.702 28.738 0.265 0.000 1.387 242 Q HN 0.503 nan 8.270 nan 0.000 0.413 243 K N 1.511 122.208 120.400 0.494 0.000 2.509 243 K HA 0.616 5.488 4.320 0.921 0.000 0.266 243 K C -1.861 174.776 176.600 0.062 0.000 0.987 243 K CA -0.669 55.713 56.287 0.158 0.000 0.868 243 K CB 2.191 34.781 32.500 0.149 0.000 1.421 243 K HN 0.748 nan 8.250 nan 0.000 0.444 244 W N 0.399 121.556 121.300 -0.238 0.000 3.167 244 W HA 0.793 6.007 4.660 0.923 0.000 0.324 244 W C -2.091 174.274 176.519 -0.257 0.000 1.230 244 W CA -1.084 55.994 57.345 -0.445 0.000 1.184 244 W CB 1.329 30.088 29.460 -1.168 0.000 1.414 244 W HN 0.695 nan 8.180 nan 0.000 0.551 245 A N 2.222 125.277 122.820 0.392 0.000 2.455 245 A HA 0.686 5.558 4.320 0.921 0.000 0.300 245 A C -0.899 177.017 177.584 0.554 0.000 1.040 245 A CA -0.382 51.928 52.037 0.455 0.000 0.697 245 A CB 1.693 20.829 19.000 0.226 0.000 1.265 245 A HN 0.986 nan 8.150 nan 0.000 0.407 246 S N 0.863 116.851 115.700 0.479 0.000 2.566 246 S HA 0.863 5.886 4.470 0.921 0.000 0.298 246 S C -0.982 173.611 174.600 -0.012 0.000 1.083 246 S CA -0.651 57.679 58.200 0.217 0.000 0.978 246 S CB 1.711 64.900 63.200 -0.018 0.000 1.073 246 S HN 1.728 nan 8.310 nan 0.000 0.491 247 V N 1.555 121.224 119.914 -0.408 0.000 3.040 247 V HA 0.685 5.357 4.120 0.921 0.000 0.312 247 V C -0.693 175.142 176.094 -0.432 0.000 1.115 247 V CA -0.626 61.401 62.300 -0.455 0.000 0.998 247 V CB 2.423 33.801 31.823 -0.742 0.000 1.042 247 V HN 1.270 nan 8.190 nan 0.000 0.433 248 V N 3.961 123.685 119.914 -0.316 0.000 2.258 248 V HA 0.555 5.228 4.120 0.921 0.000 0.258 248 V C -0.088 175.784 176.094 -0.370 0.000 1.121 248 V CA -0.404 61.719 62.300 -0.296 0.000 0.942 248 V CB 0.901 32.620 31.823 -0.174 0.000 1.170 248 V HN 0.696 nan 8.190 nan 0.000 0.487 249 V N 7.751 127.334 119.914 -0.552 0.000 2.530 249 V HA 0.491 5.163 4.120 0.921 0.000 0.282 249 V C -1.882 173.987 176.094 -0.374 0.000 1.048 249 V CA -1.915 59.981 62.300 -0.673 0.000 0.997 249 V CB 1.508 32.686 31.823 -1.074 0.000 0.987 249 V HN 0.834 nan 8.190 nan 0.000 0.477 250 P HA 0.021 nan 4.420 nan 0.000 0.261 250 P C 0.831 178.064 177.300 -0.112 0.000 1.203 250 P CA 0.198 63.225 63.100 -0.121 0.000 0.767 250 P CB 0.916 32.591 31.700 -0.043 0.000 0.785 251 L N 5.521 126.684 121.223 -0.100 0.000 2.158 251 L HA -0.339 4.553 4.340 0.921 0.000 0.249 251 L C 2.398 179.255 176.870 -0.022 0.000 1.097 251 L CA 3.093 57.892 54.840 -0.068 0.000 0.844 251 L CB -1.649 40.390 42.059 -0.034 0.000 0.940 251 L HN 0.513 nan 8.230 nan 0.000 0.436 252 G N -0.250 108.555 108.800 0.008 0.000 2.853 252 G HA2 -0.379 4.133 3.960 0.921 0.000 0.234 252 G HA3 -0.379 4.133 3.960 0.921 0.000 0.234 252 G C 0.548 175.486 174.900 0.063 0.000 1.198 252 G CA 1.405 46.528 45.100 0.038 0.000 0.767 252 G HN 0.507 nan 8.290 nan 0.000 0.657 253 K N 2.134 122.576 120.400 0.069 0.000 2.146 253 K HA 0.193 5.065 4.320 0.921 0.000 0.220 253 K C 1.324 178.026 176.600 0.170 0.000 1.227 253 K CA 0.006 56.361 56.287 0.113 0.000 1.185 253 K CB 0.332 32.900 32.500 0.114 0.000 1.333 253 K HN 0.527 nan 8.250 nan 0.000 0.242 254 E N 0.827 121.118 120.200 0.152 0.000 2.014 254 E HA -0.133 4.769 4.350 0.921 0.000 0.190 254 E C 0.969 177.741 176.600 0.287 0.000 0.980 254 E CA 1.031 57.520 56.400 0.149 0.000 0.807 254 E CB 0.192 30.010 29.700 0.196 0.000 0.770 254 E HN 0.463 nan 8.360 nan 0.000 0.451 255 Q N 0.930 120.893 119.800 0.273 0.000 2.415 255 Q HA 0.020 4.912 4.340 0.921 0.000 0.206 255 Q C 0.731 176.868 176.000 0.228 0.000 0.946 255 Q CA -0.053 55.915 55.803 0.275 0.000 0.951 255 Q CB 0.180 29.047 28.738 0.215 0.000 1.026 255 Q HN 0.174 nan 8.270 nan 0.000 0.510 256 N N -0.220 118.602 118.700 0.203 0.000 2.575 256 N HA -0.097 5.196 4.740 0.921 0.000 0.192 256 N C -0.879 174.531 175.510 -0.167 0.000 1.200 256 N CA 0.619 53.663 53.050 -0.010 0.000 0.897 256 N CB 0.156 38.572 38.487 -0.117 0.000 0.990 256 N HN 0.236 nan 8.380 nan 0.000 0.449 257 Y N 0.262 120.632 120.300 0.115 0.000 2.328 257 Y HA 0.342 5.445 4.550 0.920 0.000 0.337 257 Y C 0.387 176.534 175.900 0.412 0.000 0.966 257 Y CA -0.551 57.653 58.100 0.173 0.000 1.136 257 Y CB 1.595 40.028 38.460 -0.045 0.000 1.170 257 Y HN -0.270 nan 8.280 nan 0.000 0.470 258 T N 2.783 117.687 114.554 0.583 0.000 2.861 258 T HA 0.317 5.219 4.350 0.921 0.000 0.287 258 T C -1.088 173.734 174.700 0.203 0.000 1.003 258 T CA -0.562 61.775 62.100 0.395 0.000 0.977 258 T CB 1.250 70.219 68.868 0.169 0.000 0.996 258 T HN 0.715 nan 8.240 nan 0.000 0.448 259 c N 3.762 122.202 118.600 -0.265 0.000 2.341 259 c HA 0.740 5.862 4.570 0.921 0.000 0.338 259 c C 0.031 173.898 174.090 -0.370 0.000 1.257 259 c CA -0.532 55.341 56.329 -0.760 0.000 1.883 259 c CB -0.279 41.566 42.510 -1.109 0.000 2.334 259 c HN 0.894 nan 8.230 nan 0.000 0.524 260 R N 3.128 123.421 120.500 -0.346 0.000 2.740 260 R HA 0.819 5.711 4.340 0.921 0.000 0.282 260 R C -1.568 174.495 176.300 -0.395 0.000 0.969 260 R CA -0.587 55.311 56.100 -0.337 0.000 0.918 260 R CB 2.183 32.328 30.300 -0.260 0.000 1.175 260 R HN 0.580 nan 8.270 nan 0.000 0.464 261 V N 3.042 122.638 119.914 -0.530 0.000 2.569 261 V HA 0.392 5.064 4.120 0.921 0.000 0.301 261 V C -1.443 174.335 176.094 -0.527 0.000 1.044 261 V CA -0.964 61.099 62.300 -0.395 0.000 0.874 261 V CB 1.450 33.121 31.823 -0.254 0.000 1.002 261 V HN 0.644 nan 8.190 nan 0.000 0.424 262 Y N 3.298 123.548 120.300 -0.084 0.000 2.341 262 Y HA 0.801 5.903 4.550 0.921 0.000 0.338 262 Y C -0.059 175.826 175.900 -0.025 0.000 0.965 262 Y CA -0.552 57.517 58.100 -0.051 0.000 1.108 262 Y CB 1.818 40.242 38.460 -0.059 0.000 1.180 262 Y HN 0.831 nan 8.280 nan 0.000 0.458 263 H N 0.853 119.937 119.070 0.023 0.000 3.046 263 H HA 0.200 5.308 4.556 0.920 0.000 0.363 263 H C 0.273 175.613 175.328 0.019 0.000 1.203 263 H CA -0.831 55.204 56.048 -0.021 0.000 1.169 263 H CB 1.626 31.336 29.762 -0.087 0.000 1.851 263 H HN 0.765 nan 8.280 nan 0.000 0.546 264 E N 1.918 121.802 120.200 -0.526 0.000 2.463 264 E HA -0.073 4.830 4.350 0.921 0.000 0.201 264 E C 1.118 177.715 176.600 -0.005 0.000 1.045 264 E CA 0.976 57.242 56.400 -0.223 0.000 0.872 264 E CB 0.133 29.679 29.700 -0.257 0.000 0.797 264 E HN 0.683 nan 8.360 nan 0.000 0.538 265 G N 1.057 110.005 108.800 0.246 0.000 2.539 265 G HA2 0.018 4.531 3.960 0.921 0.000 0.215 265 G HA3 0.018 4.531 3.960 0.921 0.000 0.215 265 G C 0.638 175.650 174.900 0.187 0.000 1.141 265 G CA -0.309 44.970 45.100 0.299 0.000 0.806 265 G HN 0.061 nan 8.290 nan 0.000 0.533 266 L N 2.083 123.408 121.223 0.171 0.000 2.455 266 L HA 0.186 5.078 4.340 0.921 0.000 0.272 266 L C -0.578 176.333 176.870 0.067 0.000 1.174 266 L CA -1.701 53.196 54.840 0.095 0.000 0.869 266 L CB 1.000 43.096 42.059 0.062 0.000 1.130 266 L HN 0.051 nan 8.230 nan 0.000 0.474 267 P HA -0.120 nan 4.420 nan 0.000 0.219 267 P C -0.304 177.015 177.300 0.033 0.000 1.146 267 P CA 0.986 64.111 63.100 0.041 0.000 0.808 267 P CB 0.446 32.167 31.700 0.035 0.000 0.779 268 E N -1.899 118.316 120.200 0.025 0.000 2.375 268 E HA 0.480 5.382 4.350 0.921 0.000 0.280 268 E C -3.253 173.333 176.600 -0.023 0.000 0.972 268 E CA -2.656 53.752 56.400 0.013 0.000 0.782 268 E CB 0.543 30.248 29.700 0.008 0.000 1.229 268 E HN -0.259 nan 8.360 nan 0.000 0.439 269 P HA -0.041 nan 4.420 nan 0.000 0.264 269 P C -0.687 176.495 177.300 -0.197 0.000 1.179 269 P CA 0.230 63.200 63.100 -0.217 0.000 0.763 269 P CB 0.394 31.870 31.700 -0.372 0.000 0.806 270 L N 2.658 123.746 121.223 -0.226 0.000 2.290 270 L HA 0.291 5.183 4.340 0.921 0.000 0.284 270 L C 0.574 177.330 176.870 -0.190 0.000 1.078 270 L CA 0.036 54.783 54.840 -0.155 0.000 0.815 270 L CB 0.560 42.553 42.059 -0.111 0.000 1.162 270 L HN 0.303 nan 8.230 nan 0.000 0.435 271 T N 5.250 119.731 114.554 -0.121 0.000 2.797 271 T HA 0.795 5.698 4.350 0.921 0.000 0.279 271 T C -0.386 174.282 174.700 -0.054 0.000 0.991 271 T CA -0.456 61.584 62.100 -0.100 0.000 0.979 271 T CB 1.388 70.218 68.868 -0.063 0.000 0.943 271 T HN 0.460 nan 8.240 nan 0.000 0.444 272 L N 0.551 121.746 121.223 -0.047 0.000 3.020 272 L HA 0.900 5.792 4.340 0.921 0.000 0.273 272 L C -1.338 175.574 176.870 0.071 0.000 1.018 272 L CA -1.453 53.395 54.840 0.014 0.000 0.950 272 L CB 1.490 43.561 42.059 0.020 0.000 1.510 272 L HN 0.607 nan 8.230 nan 0.000 0.404 273 R N -0.594 120.000 120.500 0.157 0.000 2.741 273 R HA 0.282 5.174 4.340 0.921 0.000 0.274 273 R C -1.989 174.506 176.300 0.325 0.000 1.029 273 R CA -0.650 55.636 56.100 0.309 0.000 0.880 273 R CB 0.120 30.646 30.300 0.376 0.000 1.264 273 R HN 0.844 nan 8.270 nan 0.000 0.465 274 W N 3.507 124.933 121.300 0.209 0.000 2.443 274 W HA 0.222 5.434 4.660 0.920 0.000 0.335 274 W C -0.140 176.457 176.519 0.129 0.000 1.382 274 W CA 1.906 59.353 57.345 0.170 0.000 1.305 274 W CB 0.016 29.588 29.460 0.187 0.000 1.283 274 W HN 0.652 nan 8.180 nan 0.000 0.567 275 E N 0.000 119.966 120.200 -0.389 0.000 2.725 275 E HA 0.000 4.902 4.350 0.921 0.000 0.291 275 E CA 0.000 56.130 56.400 -0.450 0.000 0.976 275 E CB 0.000 29.335 29.700 -0.609 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440