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 1s7v_1_A 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 TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.721 174.900 -0.298 0.000 0.946 1 G CA 0.000 45.047 45.100 -0.088 0.000 0.502 2 P HA 0.504 nan 4.420 nan 0.000 0.274 2 P C -1.045 175.891 177.300 -0.605 0.000 1.246 2 P CA 0.213 63.137 63.100 -0.293 0.000 0.795 2 P CB 0.991 32.620 31.700 -0.117 0.000 1.006 3 H N -1.802 117.239 119.070 -0.047 0.000 2.990 3 H HA 0.641 5.197 4.556 -0.000 0.000 0.343 3 H C -0.629 174.683 175.328 -0.026 0.000 1.270 3 H CA -0.631 55.376 56.048 -0.068 0.000 1.118 3 H CB 1.826 31.465 29.762 -0.204 0.000 1.861 3 H HN 0.478 nan 8.280 nan 0.000 0.544 4 S N 0.783 116.576 115.700 0.156 0.000 2.537 4 S HA 0.531 5.001 4.470 -0.000 0.000 0.270 4 S C -1.179 173.510 174.600 0.149 0.000 1.142 4 S CA -0.964 57.317 58.200 0.135 0.000 0.870 4 S CB 1.790 65.070 63.200 0.133 0.000 1.112 4 S HN 0.623 nan 8.310 nan 0.000 0.466 5 M N 2.742 122.444 119.600 0.170 0.000 2.243 5 M HA 0.603 5.083 4.480 -0.000 0.000 0.324 5 M C -1.313 175.139 176.300 0.254 0.000 1.031 5 M CA -0.388 55.054 55.300 0.236 0.000 0.949 5 M CB 1.306 34.087 32.600 0.301 0.000 1.615 5 M HN 0.721 nan 8.290 nan 0.000 0.430 6 R N 4.177 124.815 120.500 0.230 0.000 2.561 6 R HA 0.394 4.734 4.340 -0.000 0.000 0.297 6 R C -2.019 174.287 176.300 0.010 0.000 0.969 6 R CA -0.496 55.616 56.100 0.020 0.000 0.879 6 R CB 1.701 31.820 30.300 -0.302 0.000 1.178 6 R HN 0.732 nan 8.270 nan 0.000 0.445 7 Y N 2.092 122.346 120.300 -0.078 0.000 2.331 7 Y HA 0.400 4.950 4.550 -0.000 0.000 0.338 7 Y C -0.093 175.692 175.900 -0.192 0.000 0.992 7 Y CA -0.569 57.540 58.100 0.015 0.000 1.121 7 Y CB 1.346 39.861 38.460 0.093 0.000 1.184 7 Y HN 0.387 nan 8.280 nan 0.000 0.469 8 F N 2.514 122.608 119.950 0.241 0.000 2.402 8 F HA 0.402 4.929 4.527 -0.000 0.000 0.355 8 F C -0.221 175.626 175.800 0.079 0.000 1.123 8 F CA -0.794 57.288 58.000 0.137 0.000 1.021 8 F CB 1.106 40.171 39.000 0.108 0.000 1.160 8 F HN 0.392 nan 8.300 nan 0.000 0.451 9 E N 1.846 122.159 120.200 0.189 0.000 2.199 9 E HA 0.586 4.936 4.350 -0.000 0.000 0.269 9 E C -1.025 175.519 176.600 -0.094 0.000 0.899 9 E CA -0.985 55.392 56.400 -0.038 0.000 0.772 9 E CB 2.381 32.088 29.700 0.012 0.000 1.155 9 E HN 0.355 nan 8.360 nan 0.000 0.408 10 T N 1.317 115.699 114.554 -0.287 0.000 2.879 10 T HA 0.581 4.931 4.350 -0.000 0.000 0.290 10 T C -1.043 173.519 174.700 -0.231 0.000 0.993 10 T CA -0.680 61.327 62.100 -0.154 0.000 0.975 10 T CB 1.418 70.241 68.868 -0.075 0.000 0.981 10 T HN 0.522 nan 8.240 nan 0.000 0.439 11 A N 2.885 125.669 122.820 -0.060 0.000 2.318 11 A HA 0.810 5.130 4.320 -0.000 0.000 0.317 11 A C -0.675 177.003 177.584 0.157 0.000 1.159 11 A CA -0.667 51.428 52.037 0.096 0.000 0.799 11 A CB 0.892 20.045 19.000 0.255 0.000 1.194 11 A HN 0.687 nan 8.150 nan 0.000 0.479 12 V N 2.085 122.071 119.914 0.120 0.000 2.444 12 V HA 0.422 4.542 4.120 -0.000 0.000 0.294 12 V C 0.389 176.548 176.094 0.108 0.000 1.022 12 V CA -0.637 61.724 62.300 0.102 0.000 0.850 12 V CB 1.410 33.262 31.823 0.048 0.000 0.992 12 V HN 0.866 nan 8.190 nan 0.000 0.426 13 S N 3.392 119.171 115.700 0.132 0.000 2.592 13 S HA 0.819 5.289 4.470 -0.000 0.000 0.271 13 S C 0.459 175.096 174.600 0.063 0.000 1.326 13 S CA -0.359 57.915 58.200 0.123 0.000 1.024 13 S CB 1.033 64.358 63.200 0.209 0.000 0.921 13 S HN 1.092 nan 8.310 nan 0.000 0.527 14 R N 1.728 122.258 120.500 0.050 0.000 2.604 14 R HA 0.657 4.997 4.340 -0.000 0.000 0.281 14 R C -3.433 172.882 176.300 0.024 0.000 1.020 14 R CA -2.069 54.042 56.100 0.018 0.000 0.899 14 R CB -0.781 nan 30.300 nan 0.000 1.205 14 R HN 0.533 nan 8.270 nan 0.000 0.450 15 P HA 0.250 nan 4.420 nan 0.000 0.258 15 P C 0.983 178.292 177.300 0.015 0.000 1.172 15 P CA 1.964 65.074 63.100 0.016 0.000 0.762 15 P CB 0.948 32.650 31.700 0.003 0.000 0.764 16 G N 2.597 111.409 108.800 0.019 0.000 3.435 16 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.197 16 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.197 16 G C -0.346 174.565 174.900 0.017 0.000 1.497 16 G CA -0.023 45.086 45.100 0.015 0.000 1.043 16 G HN 0.672 nan 8.290 nan 0.000 0.466 17 L N -1.112 120.123 121.223 0.021 0.000 2.322 17 L HA 1.016 5.356 4.340 -0.000 0.000 0.279 17 L C 1.526 178.412 176.870 0.027 0.000 1.036 17 L CA 0.255 55.107 54.840 0.021 0.000 0.807 17 L CB 1.223 43.294 42.059 0.020 0.000 1.226 17 L HN 0.537 nan 8.230 nan 0.000 0.433 18 E N 2.472 122.686 120.200 0.023 0.000 2.068 18 E HA -0.194 4.156 4.350 -0.000 0.000 0.207 18 E C 0.658 177.278 176.600 0.033 0.000 1.032 18 E CA 2.129 58.543 56.400 0.024 0.000 0.839 18 E CB -0.455 nan 29.700 nan 0.000 0.758 18 E HN 0.850 nan 8.360 nan 0.000 0.457 19 E N 0.200 120.424 120.200 0.039 0.000 2.199 19 E HA 0.354 4.704 4.350 -0.000 0.000 0.269 19 E C -2.493 174.147 176.600 0.067 0.000 0.899 19 E CA -2.096 54.336 56.400 0.053 0.000 0.772 19 E CB 2.245 31.977 29.700 0.053 0.000 1.155 19 E HN 0.276 nan 8.360 nan 0.000 0.408 20 P HA 0.172 nan 4.420 nan 0.000 0.274 20 P C -0.586 176.785 177.300 0.118 0.000 1.246 20 P CA -0.461 62.701 63.100 0.103 0.000 0.795 20 P CB 0.788 32.567 31.700 0.132 0.000 1.006 21 R N 1.243 121.803 120.500 0.100 0.000 2.298 21 R HA 0.263 4.603 4.340 -0.000 0.000 0.310 21 R C -1.244 175.137 176.300 0.136 0.000 1.068 21 R CA -0.296 55.860 56.100 0.093 0.000 0.957 21 R CB -0.303 30.020 30.300 0.039 0.000 1.003 21 R HN 0.522 nan 8.270 nan 0.000 0.454 22 Y N 5.496 125.817 120.300 0.035 0.000 2.341 22 Y HA 0.562 5.111 4.550 -0.000 0.000 0.338 22 Y C -1.209 174.720 175.900 0.049 0.000 0.965 22 Y CA -0.975 57.131 58.100 0.011 0.000 1.108 22 Y CB 1.011 39.496 38.460 0.043 0.000 1.180 22 Y HN 0.561 nan 8.280 nan 0.000 0.458 23 I N 4.871 125.068 120.570 -0.622 0.000 2.582 23 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 23 I C -0.863 174.865 176.117 -0.649 0.000 1.066 23 I CA -0.821 60.199 61.300 -0.468 0.000 1.053 23 I CB 2.235 40.105 38.000 -0.218 0.000 1.241 23 I HN 0.573 nan 8.210 nan 0.000 0.421 24 S N 4.896 120.393 115.700 -0.339 0.000 2.561 24 S HA 0.750 5.220 4.470 -0.000 0.000 0.303 24 S C -1.088 173.569 174.600 0.095 0.000 1.110 24 S CA -0.457 57.692 58.200 -0.085 0.000 1.034 24 S CB 1.379 64.627 63.200 0.080 0.000 1.010 24 S HN 0.298 nan 8.310 nan 0.000 0.482 25 V N 3.586 123.609 119.914 0.182 0.000 2.604 25 V HA 0.780 4.900 4.120 -0.000 0.000 0.305 25 V C 0.737 176.911 176.094 0.133 0.000 1.043 25 V CA -0.679 61.712 62.300 0.151 0.000 0.888 25 V CB 1.705 33.657 31.823 0.214 0.000 0.995 25 V HN 0.956 nan 8.190 nan 0.000 0.429 26 G N 2.490 111.150 108.800 -0.232 0.000 2.379 26 G HA2 0.636 4.596 3.960 -0.000 0.000 0.327 26 G HA3 0.636 4.596 3.960 -0.000 0.000 0.327 26 G C -1.666 173.227 174.900 -0.012 0.000 1.145 26 G CA -0.289 44.492 45.100 -0.531 0.000 0.905 26 G HN 0.476 nan 8.290 nan 0.000 0.466 27 Y N 1.069 121.564 120.300 0.325 0.000 2.350 27 Y HA 0.424 4.973 4.550 -0.000 0.000 0.338 27 Y C 0.034 176.118 175.900 0.306 0.000 0.961 27 Y CA -0.780 57.584 58.100 0.439 0.000 1.100 27 Y CB 2.624 41.319 38.460 0.392 0.000 1.179 27 Y HN 0.310 nan 8.280 nan 0.000 0.454 28 V N 4.274 124.332 119.914 0.240 0.000 2.350 28 V HA 0.178 4.298 4.120 -0.000 0.000 0.276 28 V C -0.336 175.911 176.094 0.255 0.000 1.028 28 V CA -0.730 61.613 62.300 0.071 0.000 0.860 28 V CB 0.827 32.550 31.823 -0.166 0.000 0.990 28 V HN 0.894 nan 8.190 nan 0.000 0.453 29 D N 4.857 125.414 120.400 0.262 0.000 2.723 29 D HA -0.181 4.459 4.640 -0.000 0.000 0.236 29 D C 0.638 177.171 176.300 0.387 0.000 1.138 29 D CA 1.012 55.190 54.000 0.297 0.000 0.676 29 D CB -0.763 40.244 40.800 0.345 0.000 1.069 29 D HN 0.939 nan 8.370 nan 0.000 0.430 30 N N -2.118 116.834 118.700 0.420 0.000 2.725 30 N HA -0.266 4.474 4.740 -0.000 0.000 0.249 30 N C -0.026 175.904 175.510 0.701 0.000 1.103 30 N CA 1.469 54.793 53.050 0.457 0.000 0.707 30 N CB -0.937 37.677 38.487 0.212 0.000 1.043 30 N HN 0.553 nan 8.380 nan 0.000 0.553 31 K N 1.179 121.989 120.400 0.684 0.000 2.507 31 K HA 0.354 4.674 4.320 -0.000 0.000 0.252 31 K C -0.627 176.138 176.600 0.274 0.000 0.943 31 K CA -0.549 56.031 56.287 0.488 0.000 0.808 31 K CB 1.351 34.068 32.500 0.361 0.000 1.142 31 K HN 0.147 nan 8.250 nan 0.000 0.426 32 E N 3.795 123.965 120.200 -0.050 0.000 2.417 32 E HA 0.039 4.389 4.350 -0.000 0.000 0.261 32 E C -0.328 176.218 176.600 -0.089 0.000 1.000 32 E CA 0.148 56.275 56.400 -0.454 0.000 0.919 32 E CB 0.260 29.680 29.700 -0.466 0.000 0.955 32 E HN 0.661 nan 8.360 nan 0.000 0.455 33 F N 3.603 123.361 119.950 -0.318 0.000 2.819 33 F HA 0.235 4.762 4.527 0.000 0.000 0.325 33 F C -0.464 175.183 175.800 -0.256 0.000 1.041 33 F CA -0.325 57.475 58.000 -0.333 0.000 1.184 33 F CB 0.290 39.073 39.000 -0.362 0.000 1.019 33 F HN 0.120 nan 8.300 nan 0.000 0.590 34 V N 0.003 119.473 119.914 -0.739 0.000 3.147 34 V HA 0.850 4.970 4.120 -0.000 0.000 0.306 34 V C -1.173 174.841 176.094 -0.134 0.000 1.209 34 V CA -1.145 60.920 62.300 -0.392 0.000 1.023 34 V CB 1.865 33.415 31.823 -0.454 0.000 1.059 34 V HN 0.573 nan 8.190 nan 0.000 0.435 35 R N 2.066 122.631 120.500 0.109 0.000 2.566 35 R HA 0.762 5.102 4.340 -0.000 0.000 0.271 35 R C -2.522 173.797 176.300 0.030 0.000 1.071 35 R CA -0.430 55.704 56.100 0.057 0.000 0.915 35 R CB 2.070 32.329 30.300 -0.068 0.000 1.228 35 R HN 1.098 nan 8.270 nan 0.000 0.449 36 F N 3.114 122.883 119.950 -0.302 0.000 2.547 36 F HA 0.559 5.086 4.527 -0.000 0.000 0.316 36 F C -1.569 174.084 175.800 -0.244 0.000 1.121 36 F CA -0.661 57.093 58.000 -0.410 0.000 0.911 36 F CB 2.179 40.663 39.000 -0.861 0.000 1.179 36 F HN 0.613 nan 8.300 nan 0.000 0.443 37 D N 2.844 122.775 120.400 -0.780 0.000 2.575 37 D HA 0.168 4.808 4.640 -0.000 0.000 0.250 37 D C 0.385 176.343 176.300 -0.570 0.000 1.279 37 D CA -0.010 53.714 54.000 -0.460 0.000 0.925 37 D CB 2.083 42.709 40.800 -0.290 0.000 1.261 37 D HN 0.555 nan 8.370 nan 0.000 0.567 38 S N 2.266 117.826 115.700 -0.233 0.000 2.474 38 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 38 S C 1.077 175.624 174.600 -0.087 0.000 0.997 38 S CA 0.711 58.865 58.200 -0.076 0.000 0.949 38 S CB 0.187 63.525 63.200 0.229 0.000 0.766 38 S HN 0.328 nan 8.310 nan 0.000 0.517 39 D N 2.573 122.911 120.400 -0.104 0.000 2.149 39 D HA 0.296 4.936 4.640 -0.000 0.000 0.201 39 D C 1.146 177.382 176.300 -0.107 0.000 0.972 39 D CA 0.984 54.935 54.000 -0.081 0.000 0.835 39 D CB -0.593 40.167 40.800 -0.068 0.000 0.966 39 D HN 0.615 nan 8.370 nan 0.000 0.476 40 A N 0.528 123.251 122.820 -0.162 0.000 2.613 40 A HA 0.227 4.547 4.320 -0.000 0.000 0.230 40 A C 1.650 179.160 177.584 -0.124 0.000 1.051 40 A CA 0.962 52.904 52.037 -0.158 0.000 0.754 40 A CB -0.093 18.776 19.000 -0.219 0.000 0.979 40 A HN 0.306 nan 8.150 nan 0.000 0.510 41 E N 1.165 121.309 120.200 -0.094 0.000 2.160 41 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 41 E C 0.858 177.419 176.600 -0.064 0.000 0.991 41 E CA 1.712 58.071 56.400 -0.067 0.000 0.810 41 E CB -0.365 nan 29.700 nan 0.000 0.742 41 E HN 0.846 nan 8.360 nan 0.000 0.466 42 N N 0.174 118.823 118.700 -0.085 0.000 2.791 42 N HA 0.251 4.991 4.740 -0.000 0.000 0.265 42 N C -3.130 172.318 175.510 -0.104 0.000 1.580 42 N CA -2.155 50.855 53.050 -0.068 0.000 0.809 42 N CB 1.193 39.648 38.487 -0.054 0.000 1.178 42 N HN -0.057 nan 8.380 nan 0.000 0.499 43 P HA 0.111 nan 4.420 nan 0.000 0.262 43 P C -0.696 176.554 177.300 -0.083 0.000 1.199 43 P CA 0.353 63.274 63.100 -0.297 0.000 0.763 43 P CB 0.393 31.956 31.700 -0.228 0.000 0.790 44 R N 2.851 123.254 120.500 -0.162 0.000 2.664 44 R HA 0.263 4.603 4.340 -0.000 0.000 0.266 44 R C -1.212 175.232 176.300 0.240 0.000 1.046 44 R CA -0.776 55.449 56.100 0.209 0.000 0.885 44 R CB 0.768 31.134 30.300 0.109 0.000 1.254 44 R HN 0.163 nan 8.270 nan 0.000 0.465 45 Y N 2.052 122.619 120.300 0.445 0.000 2.632 45 Y HA 0.067 4.617 4.550 0.000 0.000 0.329 45 Y C 0.367 176.298 175.900 0.051 0.000 1.174 45 Y CA 1.012 59.317 58.100 0.341 0.000 1.469 45 Y CB 0.635 39.367 38.460 0.454 0.000 1.242 45 Y HN 0.285 nan 8.280 nan 0.000 0.540 46 E N 5.934 126.165 120.200 0.051 0.000 2.256 46 E HA 0.313 4.663 4.350 -0.000 0.000 0.267 46 E C -2.728 173.680 176.600 -0.319 0.000 0.892 46 E CA -2.267 53.925 56.400 -0.347 0.000 0.775 46 E CB 1.892 31.437 29.700 -0.257 0.000 1.207 46 E HN 0.290 nan 8.360 nan 0.000 0.420 47 P HA 0.133 nan 4.420 nan 0.000 0.271 47 P C 0.012 177.183 177.300 -0.216 0.000 1.220 47 P CA -0.236 62.726 63.100 -0.230 0.000 0.768 47 P CB 0.777 32.349 31.700 -0.213 0.000 0.848 48 R N 1.400 121.773 120.500 -0.212 0.000 2.577 48 R HA 0.534 4.874 4.340 -0.000 0.000 0.344 48 R C 0.116 176.291 176.300 -0.207 0.000 1.037 48 R CA -0.386 55.596 56.100 -0.196 0.000 1.102 48 R CB 0.401 30.584 30.300 -0.194 0.000 1.313 48 R HN 0.541 nan 8.270 nan 0.000 0.561 49 A N 0.683 123.322 122.820 -0.302 0.000 2.517 49 A HA 0.556 4.876 4.320 -0.000 0.000 0.297 49 A C -2.315 175.027 177.584 -0.403 0.000 1.050 49 A CA -1.134 50.680 52.037 -0.371 0.000 0.694 49 A CB 1.858 20.506 19.000 -0.586 0.000 1.277 49 A HN -0.172 nan 8.150 nan 0.000 0.400 50 P HA -0.181 nan 4.420 nan 0.000 0.217 50 P C 1.517 178.803 177.300 -0.023 0.000 1.151 50 P CA 2.011 65.066 63.100 -0.075 0.000 0.849 50 P CB -0.105 31.608 31.700 0.022 0.000 0.787 51 W N -2.276 119.049 121.300 0.042 0.000 2.402 51 W HA 0.014 4.674 4.660 0.000 0.000 0.286 51 W C 1.173 177.735 176.519 0.071 0.000 1.221 51 W CA 0.519 57.894 57.345 0.049 0.000 1.257 51 W CB -1.669 27.812 29.460 0.036 0.000 1.120 51 W HN -0.112 nan 8.180 nan 0.000 0.551 52 M N 1.627 120.964 119.600 -0.439 0.000 2.460 52 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 52 M C 1.630 177.969 176.300 0.064 0.000 1.071 52 M CA 1.114 56.259 55.300 -0.259 0.000 1.096 52 M CB -1.156 31.155 32.600 -0.481 0.000 1.408 52 M HN 0.122 nan 8.290 nan 0.000 0.463 53 E N -0.085 120.141 120.200 0.043 0.000 2.267 53 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 53 E C 1.390 178.098 176.600 0.180 0.000 0.998 53 E CA 0.819 57.287 56.400 0.113 0.000 0.830 53 E CB 0.178 29.899 29.700 0.036 0.000 0.751 53 E HN 0.378 nan 8.360 nan 0.000 0.491 54 Q N 0.498 120.393 119.800 0.157 0.000 2.320 54 Q HA 0.051 4.391 4.340 -0.000 0.000 0.201 54 Q C -0.298 175.773 176.000 0.117 0.000 0.910 54 Q CA 0.351 56.239 55.803 0.142 0.000 0.946 54 Q CB 0.428 29.244 28.738 0.131 0.000 1.062 54 Q HN 0.224 nan 8.270 nan 0.000 0.503 55 E N 0.526 120.766 120.200 0.068 0.000 2.373 55 E HA 0.280 4.630 4.350 -0.000 0.000 0.267 55 E C 0.330 176.987 176.600 0.096 0.000 1.032 55 E CA -0.019 56.303 56.400 -0.129 0.000 0.889 55 E CB 0.910 30.078 29.700 -0.886 0.000 0.984 55 E HN 0.145 nan 8.360 nan 0.000 0.425 56 G N 2.124 110.975 108.800 0.085 0.000 2.528 56 G HA2 0.242 4.202 3.960 -0.000 0.000 0.289 56 G HA3 0.242 4.202 3.960 -0.000 0.000 0.289 56 G C -1.705 173.361 174.900 0.277 0.000 1.192 56 G CA -1.141 44.075 45.100 0.194 0.000 0.921 56 G HN 0.256 nan 8.290 nan 0.000 0.512 57 P HA -0.135 nan 4.420 nan 0.000 0.217 57 P C 1.460 178.911 177.300 0.252 0.000 1.148 57 P CA 1.350 64.651 63.100 0.336 0.000 0.828 57 P CB 0.292 32.120 31.700 0.214 0.000 0.783 58 E N -1.534 118.768 120.200 0.170 0.000 2.051 58 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 58 E C 2.003 178.644 176.600 0.068 0.000 0.991 58 E CA 0.791 57.259 56.400 0.113 0.000 0.799 58 E CB -0.608 29.150 29.700 0.097 0.000 0.748 58 E HN 0.143 nan 8.360 nan 0.000 0.449 59 Y N 0.018 120.261 120.300 -0.096 0.000 2.040 59 Y HA -0.300 4.250 4.550 -0.000 0.000 0.275 59 Y C 1.723 177.447 175.900 -0.294 0.000 1.171 59 Y CA 2.468 60.392 58.100 -0.293 0.000 1.123 59 Y CB -0.719 37.442 38.460 -0.499 0.000 0.963 59 Y HN 0.172 nan 8.280 nan 0.000 0.493 60 W N 0.128 121.592 121.300 0.272 0.000 2.374 60 W HA -0.128 4.532 4.660 0.000 0.000 0.288 60 W C 2.438 179.005 176.519 0.080 0.000 1.218 60 W CA 1.094 58.552 57.345 0.189 0.000 1.245 60 W CB -0.325 29.262 29.460 0.210 0.000 1.126 60 W HN 0.148 nan 8.180 nan 0.000 0.545 61 E N 0.634 120.976 120.200 0.236 0.000 2.112 61 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 61 E C 2.130 178.763 176.600 0.056 0.000 0.979 61 E CA 1.100 57.592 56.400 0.153 0.000 0.814 61 E CB -0.180 29.593 29.700 0.122 0.000 0.762 61 E HN 0.042 nan 8.360 nan 0.000 0.460 62 R N 0.084 120.558 120.500 -0.042 0.000 2.073 62 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 62 R C 1.878 178.079 176.300 -0.166 0.000 1.120 62 R CA 1.300 57.328 56.100 -0.120 0.000 0.967 62 R CB -0.013 30.173 30.300 -0.190 0.000 0.862 62 R HN 0.188 nan 8.270 nan 0.000 0.436 63 E N -0.289 119.754 120.200 -0.262 0.000 2.106 63 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 63 E C 1.898 178.594 176.600 0.160 0.000 0.984 63 E CA 1.279 57.541 56.400 -0.229 0.000 0.806 63 E CB -0.291 29.095 29.700 -0.523 0.000 0.750 63 E HN 0.261 nan 8.360 nan 0.000 0.458 64 T N 1.817 116.521 114.554 0.251 0.000 2.788 64 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 64 T C 1.804 176.538 174.700 0.057 0.000 1.044 64 T CA 1.010 63.266 62.100 0.260 0.000 1.139 64 T CB -0.027 69.011 68.868 0.283 0.000 0.867 64 T HN 0.133 nan 8.240 nan 0.000 0.454 65 Q N 0.670 120.486 119.800 0.026 0.000 2.119 65 Q HA -0.042 4.298 4.340 -0.000 0.000 0.201 65 Q C 2.339 178.300 176.000 -0.065 0.000 0.972 65 Q CA 1.160 56.951 55.803 -0.021 0.000 0.847 65 Q CB -0.142 28.583 28.738 -0.021 0.000 0.903 65 Q HN 0.491 nan 8.270 nan 0.000 0.433 66 K N 0.478 120.839 120.400 -0.066 0.000 2.026 66 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 66 K C 2.080 178.611 176.600 -0.115 0.000 1.048 66 K CA 1.288 57.523 56.287 -0.087 0.000 0.929 66 K CB -0.206 32.233 32.500 -0.102 0.000 0.713 66 K HN 0.140 nan 8.250 nan 0.000 0.439 67 A N 1.654 124.385 122.820 -0.149 0.000 1.908 67 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 67 A C 1.833 179.050 177.584 -0.611 0.000 1.181 67 A CA 1.543 53.274 52.037 -0.511 0.000 0.627 67 A CB -0.264 17.962 19.000 -1.291 0.000 0.818 67 A HN 0.080 nan 8.150 nan 0.000 0.445 68 K N -0.617 119.549 120.400 -0.390 0.000 2.097 68 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 68 K C 2.113 178.618 176.600 -0.158 0.000 1.050 68 K CA 1.290 57.452 56.287 -0.209 0.000 0.938 68 K CB -0.897 31.563 32.500 -0.066 0.000 0.718 68 K HN 0.482 nan 8.250 nan 0.000 0.442 69 G N 1.406 110.128 108.800 -0.130 0.000 2.394 69 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.215 69 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.215 69 G C 1.483 176.358 174.900 -0.043 0.000 1.165 69 G CA 0.180 45.241 45.100 -0.066 0.000 0.784 69 G HN 0.215 nan 8.290 nan 0.000 0.535 70 Q N 0.305 120.031 119.800 -0.123 0.000 2.096 70 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 70 Q C 2.309 178.247 176.000 -0.102 0.000 0.982 70 Q CA 1.587 57.361 55.803 -0.049 0.000 0.850 70 Q CB -0.423 28.273 28.738 -0.069 0.000 0.901 70 Q HN 0.746 nan 8.270 nan 0.000 0.422 71 E N 0.221 120.105 120.200 -0.528 0.000 2.070 71 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 71 E C 1.991 178.590 176.600 -0.001 0.000 1.004 71 E CA 1.119 57.291 56.400 -0.380 0.000 0.805 71 E CB 0.229 29.770 29.700 -0.265 0.000 0.744 71 E HN 0.265 nan 8.360 nan 0.000 0.451 72 Q N -0.498 119.311 119.800 0.016 0.000 2.084 72 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 72 Q C 1.855 177.921 176.000 0.110 0.000 0.978 72 Q CA 1.509 57.345 55.803 0.054 0.000 0.844 72 Q CB -0.630 28.128 28.738 0.033 0.000 0.898 72 Q HN 0.515 nan 8.270 nan 0.000 0.426 73 W N 0.395 121.670 121.300 -0.041 0.000 2.358 73 W HA -0.195 4.466 4.660 0.000 0.000 0.303 73 W C 1.766 178.230 176.519 -0.091 0.000 1.208 73 W CA 1.243 58.541 57.345 -0.080 0.000 1.274 73 W CB -0.355 29.037 29.460 -0.114 0.000 1.138 73 W HN 0.037 nan 8.180 nan 0.000 0.515 74 F N 0.478 120.659 119.950 0.385 0.000 2.186 74 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 74 F C 2.769 178.601 175.800 0.054 0.000 1.090 74 F CA 2.153 60.328 58.000 0.290 0.000 1.307 74 F CB -0.954 38.271 39.000 0.376 0.000 1.019 74 F HN -0.164 nan 8.300 nan 0.000 0.489 75 R N 0.532 121.147 120.500 0.192 0.000 2.083 75 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 75 R C 1.983 178.251 176.300 -0.053 0.000 1.137 75 R CA 2.040 58.184 56.100 0.074 0.000 0.951 75 R CB -0.756 29.579 30.300 0.058 0.000 0.851 75 R HN 0.197 nan 8.270 nan 0.000 0.434 76 V N 0.682 120.511 119.914 -0.142 0.000 2.358 76 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 76 V C 2.374 178.249 176.094 -0.365 0.000 1.047 76 V CA 2.042 64.196 62.300 -0.243 0.000 1.035 76 V CB -0.290 31.363 31.823 -0.282 0.000 0.658 76 V HN 0.385 nan 8.190 nan 0.000 0.452 77 S N 0.013 115.399 115.700 -0.523 0.000 2.383 77 S HA -0.119 4.351 4.470 -0.000 0.000 0.227 77 S C 1.927 176.254 174.600 -0.455 0.000 1.026 77 S CA 1.021 58.831 58.200 -0.650 0.000 0.981 77 S CB -0.347 62.250 63.200 -1.005 0.000 0.818 77 S HN 0.297 nan 8.310 nan 0.000 0.472 78 L N 2.002 123.083 121.223 -0.237 0.000 2.013 78 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 78 L C 2.409 179.145 176.870 -0.223 0.000 1.073 78 L CA 1.748 56.509 54.840 -0.132 0.000 0.753 78 L CB -1.053 41.029 42.059 0.039 0.000 0.890 78 L HN 0.268 nan 8.230 nan 0.000 0.432 79 R N -0.923 119.448 120.500 -0.216 0.000 2.075 79 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 79 R C 1.953 178.052 176.300 -0.334 0.000 1.126 79 R CA 1.229 57.197 56.100 -0.220 0.000 0.963 79 R CB -0.287 29.914 30.300 -0.165 0.000 0.858 79 R HN 0.437 nan 8.270 nan 0.000 0.435 80 N N 0.993 119.422 118.700 -0.451 0.000 2.094 80 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 80 N C 1.800 176.725 175.510 -0.975 0.000 1.023 80 N CA 1.235 53.876 53.050 -0.680 0.000 0.857 80 N CB -0.300 37.738 38.487 -0.748 0.000 1.013 80 N HN 0.180 nan 8.380 nan 0.000 0.426 81 L N -0.285 120.453 121.223 -0.808 0.000 2.156 81 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 81 L C 2.001 178.696 176.870 -0.292 0.000 1.095 81 L CA 0.247 54.665 54.840 -0.703 0.000 0.770 81 L CB -0.283 41.167 42.059 -1.014 0.000 0.914 81 L HN 0.108 nan 8.230 nan 0.000 0.439 82 L N 0.203 121.261 121.223 -0.276 0.000 1.990 82 L HA -0.164 4.176 4.340 -0.000 0.000 0.213 82 L C 2.475 179.312 176.870 -0.055 0.000 1.072 82 L CA 2.266 57.018 54.840 -0.146 0.000 0.755 82 L CB -1.367 40.587 42.059 -0.175 0.000 0.889 82 L HN 0.216 nan 8.230 nan 0.000 0.432 83 G N -2.138 106.591 108.800 -0.117 0.000 2.418 83 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 83 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 83 G C 1.434 176.380 174.900 0.076 0.000 1.158 83 G CA 0.718 45.799 45.100 -0.033 0.000 0.771 83 G HN 0.351 nan 8.290 nan 0.000 0.545 84 Y N -0.199 120.013 120.300 -0.146 0.000 2.207 84 Y HA -0.054 4.496 4.550 0.000 0.000 0.287 84 Y C 2.090 177.776 175.900 -0.356 0.000 1.156 84 Y CA 0.165 58.101 58.100 -0.274 0.000 1.182 84 Y CB -0.796 37.438 38.460 -0.377 0.000 0.979 84 Y HN 0.328 nan 8.280 nan 0.000 0.521 85 Y N -0.335 120.053 120.300 0.147 0.000 2.468 85 Y HA 0.126 4.676 4.550 -0.000 0.000 0.268 85 Y C 1.007 176.959 175.900 0.086 0.000 1.177 85 Y CA -0.192 57.984 58.100 0.128 0.000 1.265 85 Y CB -0.351 38.221 38.460 0.188 0.000 1.103 85 Y HN 0.081 nan 8.280 nan 0.000 0.522 86 N N 1.491 120.280 118.700 0.148 0.000 2.727 86 N HA -0.249 4.491 4.740 -0.000 0.000 0.249 86 N C -0.897 174.682 175.510 0.115 0.000 1.048 86 N CA 0.543 53.652 53.050 0.098 0.000 0.714 86 N CB -1.005 37.526 38.487 0.075 0.000 0.959 86 N HN 0.480 nan 8.380 nan 0.000 0.544 87 Q N 0.017 119.894 119.800 0.129 0.000 2.288 87 Q HA 0.386 4.726 4.340 -0.000 0.000 0.254 87 Q C 0.700 176.746 176.000 0.076 0.000 0.932 87 Q CA -0.267 55.608 55.803 0.120 0.000 0.902 87 Q CB 1.114 29.924 28.738 0.120 0.000 1.203 87 Q HN 0.310 nan 8.270 nan 0.000 0.415 88 S N 0.772 116.523 115.700 0.085 0.000 2.184 88 S HA 0.370 4.840 4.470 -0.000 0.000 0.159 88 S C -0.039 174.595 174.600 0.057 0.000 1.364 88 S CA -0.197 58.039 58.200 0.059 0.000 2.236 88 S CB 0.090 63.322 63.200 0.054 0.000 0.365 88 S HN 0.752 nan 8.310 nan 0.000 0.359 89 A N -0.552 122.303 122.820 0.058 0.000 2.340 89 A HA 0.710 5.030 4.320 -0.000 0.000 0.331 89 A C 0.607 178.240 177.584 0.081 0.000 1.140 89 A CA -0.021 52.051 52.037 0.058 0.000 0.801 89 A CB 0.267 19.288 19.000 0.036 0.000 1.234 89 A HN 1.448 nan 8.150 nan 0.000 0.469 90 G N 0.606 109.464 108.800 0.097 0.000 2.525 90 G HA2 0.484 4.444 3.960 -0.000 0.000 0.248 90 G HA3 0.484 4.444 3.960 -0.000 0.000 0.248 90 G C 1.291 176.288 174.900 0.160 0.000 1.238 90 G CA 0.579 45.738 45.100 0.099 0.000 0.926 90 G HN 3.130 nan 8.290 nan 0.000 0.574 91 G N -2.066 106.759 108.800 0.041 0.000 2.814 91 G HA2 0.379 4.339 3.960 -0.000 0.000 0.677 91 G HA3 0.379 4.339 3.960 -0.000 0.000 0.677 91 G C 0.188 174.938 174.900 -0.249 0.000 1.429 91 G CA 1.047 46.076 45.100 -0.119 0.000 0.868 91 G HN 2.496 nan 8.290 nan 0.000 0.553 92 S N 0.790 116.241 115.700 -0.415 0.000 2.451 92 S HA 0.755 5.225 4.470 -0.000 0.000 0.301 92 S C -0.217 174.031 174.600 -0.588 0.000 1.116 92 S CA -0.506 57.499 58.200 -0.326 0.000 1.093 92 S CB 0.794 63.892 63.200 -0.169 0.000 1.017 92 S HN 0.848 nan 8.310 nan 0.000 0.482 93 H N 1.772 120.833 119.070 -0.013 0.000 2.821 93 H HA 0.606 5.162 4.556 -0.000 0.000 0.373 93 H C -0.307 175.026 175.328 0.009 0.000 1.165 93 H CA -0.565 55.457 56.048 -0.042 0.000 1.154 93 H CB 1.916 31.716 29.762 0.063 0.000 1.765 93 H HN 0.752 nan 8.280 nan 0.000 0.549 94 T N 0.639 115.241 114.554 0.080 0.000 2.912 94 T HA 0.495 4.845 4.350 -0.000 0.000 0.299 94 T C -1.543 173.314 174.700 0.261 0.000 1.052 94 T CA -0.797 61.383 62.100 0.135 0.000 0.996 94 T CB 1.570 70.470 68.868 0.053 0.000 1.070 94 T HN 0.246 nan 8.240 nan 0.000 0.465 95 L N 2.757 124.193 121.223 0.356 0.000 2.409 95 L HA 0.635 4.975 4.340 -0.000 0.000 0.272 95 L C -0.911 176.257 176.870 0.497 0.000 0.980 95 L CA -0.191 54.955 54.840 0.509 0.000 0.826 95 L CB 1.956 44.384 42.059 0.615 0.000 1.268 95 L HN 0.892 nan 8.230 nan 0.000 0.407 96 Q N 3.476 123.568 119.800 0.486 0.000 2.365 96 Q HA 0.589 4.929 4.340 -0.000 0.000 0.269 96 Q C -1.492 174.784 176.000 0.460 0.000 1.061 96 Q CA -0.582 55.462 55.803 0.402 0.000 0.816 96 Q CB 2.827 31.726 28.738 0.268 0.000 1.325 96 Q HN 0.634 nan 8.270 nan 0.000 0.446 97 Q N 2.685 122.694 119.800 0.348 0.000 2.337 97 Q HA 0.594 4.934 4.340 -0.000 0.000 0.270 97 Q C -1.579 174.428 176.000 0.012 0.000 1.043 97 Q CA -0.416 55.405 55.803 0.031 0.000 0.794 97 Q CB 1.660 30.430 28.738 0.055 0.000 1.281 97 Q HN 0.621 nan 8.270 nan 0.000 0.446 98 M N 2.252 121.791 119.600 -0.100 0.000 2.456 98 M HA 0.547 5.027 4.480 -0.000 0.000 0.324 98 M C -1.009 175.195 176.300 -0.160 0.000 1.124 98 M CA -0.567 54.647 55.300 -0.143 0.000 0.959 98 M CB 2.368 34.899 32.600 -0.115 0.000 1.692 98 M HN 0.836 nan 8.290 nan 0.000 0.444 99 S N 1.263 116.883 115.700 -0.134 0.000 2.570 99 S HA 1.028 5.498 4.470 -0.000 0.000 0.270 99 S C -0.611 174.065 174.600 0.126 0.000 1.149 99 S CA -0.154 58.049 58.200 0.006 0.000 0.837 99 S CB 2.341 65.519 63.200 -0.038 0.000 1.124 99 S HN 1.234 nan 8.310 nan 0.000 0.465 100 G N -0.480 108.477 108.800 0.261 0.000 2.340 100 G HA2 0.422 4.382 3.960 -0.000 0.000 0.282 100 G HA3 0.422 4.382 3.960 -0.000 0.000 0.282 100 G C -0.872 174.204 174.900 0.293 0.000 1.312 100 G CA -0.140 45.145 45.100 0.309 0.000 0.942 100 G HN 2.229 nan 8.290 nan 0.000 0.495 101 c N -0.935 117.802 118.600 0.228 0.000 2.698 101 c HA 0.845 5.415 4.570 -0.000 0.000 0.309 101 c C -1.225 172.962 174.090 0.161 0.000 1.186 101 c CA -1.332 55.086 56.329 0.148 0.000 1.474 101 c CB 1.624 44.152 42.510 0.030 0.000 2.020 101 c HN 0.721 nan 8.230 nan 0.000 0.474 102 D N 2.253 122.740 120.400 0.145 0.000 2.193 102 D HA 0.645 5.285 4.640 -0.000 0.000 0.244 102 D C -0.230 176.109 176.300 0.066 0.000 1.064 102 D CA 0.030 54.103 54.000 0.122 0.000 0.845 102 D CB 1.654 42.543 40.800 0.148 0.000 1.148 102 D HN 0.595 nan 8.370 nan 0.000 0.464 103 L N 0.958 122.217 121.223 0.060 0.000 2.344 103 L HA 0.605 4.945 4.340 -0.000 0.000 0.272 103 L C 1.379 178.285 176.870 0.059 0.000 1.035 103 L CA -1.043 53.836 54.840 0.065 0.000 0.807 103 L CB 1.370 43.465 42.059 0.060 0.000 1.237 103 L HN 0.289 nan 8.230 nan 0.000 0.442 104 G N -0.152 108.698 108.800 0.083 0.000 2.588 104 G HA2 0.175 4.135 3.960 -0.000 0.000 0.278 104 G HA3 0.175 4.135 3.960 -0.000 0.000 0.278 104 G C 0.904 175.875 174.900 0.119 0.000 1.307 104 G CA 0.094 45.239 45.100 0.074 0.000 1.016 104 G HN 0.757 nan 8.290 nan 0.000 0.503 105 S N -0.783 114.973 115.700 0.094 0.000 2.547 105 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 105 S C 1.266 176.004 174.600 0.229 0.000 0.980 105 S CA 1.420 59.704 58.200 0.139 0.000 0.941 105 S CB -0.086 63.150 63.200 0.061 0.000 0.763 105 S HN 0.679 nan 8.310 nan 0.000 0.532 106 D N -1.417 119.103 120.400 0.201 0.000 2.349 106 D HA -0.014 4.626 4.640 -0.000 0.000 0.214 106 D C -0.063 176.411 176.300 0.291 0.000 1.063 106 D CA -0.336 53.754 54.000 0.150 0.000 0.847 106 D CB -0.687 40.161 40.800 0.079 0.000 0.933 106 D HN 0.403 nan 8.370 nan 0.000 0.513 107 W N 0.575 121.891 121.300 0.028 0.000 2.525 107 W HA -0.200 4.460 4.660 0.000 0.000 0.288 107 W C -0.248 176.366 176.519 0.157 0.000 1.125 107 W CA -0.567 56.811 57.345 0.056 0.000 0.538 107 W CB -2.087 27.282 29.460 -0.150 0.000 2.165 107 W HN -0.005 nan 8.180 nan 0.000 1.258 108 R N 0.625 121.290 120.500 0.274 0.000 2.540 108 R HA 0.539 4.879 4.340 -0.000 0.000 0.287 108 R C 0.077 176.443 176.300 0.110 0.000 0.980 108 R CA -1.438 54.769 56.100 0.177 0.000 0.966 108 R CB 1.007 31.376 30.300 0.114 0.000 1.106 108 R HN -0.008 nan 8.270 nan 0.000 0.480 109 L N 2.713 123.972 121.223 0.060 0.000 2.584 109 L HA -0.028 4.312 4.340 -0.000 0.000 0.272 109 L C 0.834 177.708 176.870 0.007 0.000 1.195 109 L CA 0.742 55.592 54.840 0.016 0.000 0.920 109 L CB 0.116 42.161 42.059 -0.023 0.000 1.173 109 L HN 0.686 nan 8.230 nan 0.000 0.489 110 L N 4.267 125.493 121.223 0.005 0.000 2.286 110 L HA 0.341 4.681 4.340 -0.000 0.000 0.203 110 L C 0.690 177.530 176.870 -0.050 0.000 1.068 110 L CA 0.110 54.947 54.840 -0.006 0.000 0.811 110 L CB 0.174 42.242 42.059 0.016 0.000 0.989 110 L HN 0.777 nan 8.230 nan 0.000 0.467 111 R N -1.344 119.107 120.500 -0.082 0.000 2.594 111 R HA 0.498 4.838 4.340 -0.000 0.000 0.265 111 R C -1.090 175.022 176.300 -0.313 0.000 1.070 111 R CA -0.283 55.683 56.100 -0.223 0.000 0.909 111 R CB 1.551 31.678 30.300 -0.287 0.000 1.243 111 R HN 0.046 nan 8.270 nan 0.000 0.455 112 G N 1.984 110.548 108.800 -0.394 0.000 2.417 112 G HA2 0.580 4.540 3.960 -0.000 0.000 0.334 112 G HA3 0.580 4.540 3.960 -0.000 0.000 0.334 112 G C -1.689 172.895 174.900 -0.527 0.000 1.150 112 G CA -0.335 44.585 45.100 -0.301 0.000 0.923 112 G HN 0.414 nan 8.290 nan 0.000 0.485 113 Y N 0.610 120.921 120.300 0.019 0.000 2.406 113 Y HA 0.571 5.121 4.550 0.000 0.000 0.340 113 Y C -0.494 175.396 175.900 -0.017 0.000 0.975 113 Y CA -1.140 56.963 58.100 0.005 0.000 1.056 113 Y CB 2.796 41.256 38.460 0.001 0.000 1.210 113 Y HN 0.368 nan 8.280 nan 0.000 0.448 114 L N 5.843 127.138 121.223 0.120 0.000 2.568 114 L HA 0.422 4.762 4.340 -0.000 0.000 0.262 114 L C -1.462 175.452 176.870 0.074 0.000 0.980 114 L CA -0.334 54.493 54.840 -0.022 0.000 0.882 114 L CB 1.331 43.301 42.059 -0.149 0.000 1.198 114 L HN 0.959 nan 8.230 nan 0.000 0.425 115 Q N 3.253 123.011 119.800 -0.070 0.000 2.435 115 Q HA 0.670 5.010 4.340 -0.000 0.000 0.282 115 Q C -2.052 173.909 176.000 -0.065 0.000 1.020 115 Q CA -0.780 55.091 55.803 0.113 0.000 0.820 115 Q CB 2.550 31.419 28.738 0.219 0.000 1.436 115 Q HN 0.336 nan 8.270 nan 0.000 0.395 116 F N 0.206 120.358 119.950 0.335 0.000 2.563 116 F HA 0.834 5.361 4.527 -0.000 0.000 0.316 116 F C -0.424 175.588 175.800 0.354 0.000 1.076 116 F CA -0.760 57.454 58.000 0.358 0.000 0.921 116 F CB 2.560 41.807 39.000 0.412 0.000 1.209 116 F HN 0.799 nan 8.300 nan 0.000 0.462 117 A N 1.899 125.024 122.820 0.508 0.000 2.355 117 A HA 0.687 5.007 4.320 -0.000 0.000 0.317 117 A C -2.199 175.632 177.584 0.412 0.000 1.094 117 A CA -0.611 51.669 52.037 0.406 0.000 0.764 117 A CB 0.863 20.034 19.000 0.285 0.000 1.230 117 A HN 0.665 nan 8.150 nan 0.000 0.448 118 Y N 1.717 122.128 120.300 0.186 0.000 2.341 118 Y HA 0.394 4.944 4.550 -0.000 0.000 0.337 118 Y C 0.571 176.496 175.900 0.043 0.000 1.014 118 Y CA -0.783 57.353 58.100 0.059 0.000 1.111 118 Y CB 0.994 39.407 38.460 -0.077 0.000 1.194 118 Y HN 0.924 nan 8.280 nan 0.000 0.462 119 E N 3.506 123.464 120.200 -0.404 0.000 2.539 119 E HA -0.268 4.082 4.350 -0.000 0.000 0.253 119 E C 1.067 177.599 176.600 -0.113 0.000 1.145 119 E CA 1.218 57.410 56.400 -0.346 0.000 0.738 119 E CB -1.791 27.615 29.700 -0.490 0.000 1.308 119 E HN 1.264 nan 8.360 nan 0.000 0.409 120 G N -0.133 108.662 108.800 -0.007 0.000 2.159 120 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.256 120 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.256 120 G C 0.182 175.124 174.900 0.071 0.000 0.977 120 G CA 0.553 45.675 45.100 0.037 0.000 0.652 120 G HN 0.310 nan 8.290 nan 0.000 0.531 121 R N 0.566 121.126 120.500 0.100 0.000 2.599 121 R HA 0.398 4.738 4.340 -0.000 0.000 0.295 121 R C -0.952 175.479 176.300 0.219 0.000 0.963 121 R CA -1.093 55.085 56.100 0.129 0.000 0.883 121 R CB 1.182 31.540 30.300 0.098 0.000 1.171 121 R HN 0.102 nan 8.270 nan 0.000 0.450 122 D N 1.730 122.253 120.400 0.205 0.000 2.648 122 D HA -0.154 4.486 4.640 -0.000 0.000 0.229 122 D C 0.075 176.571 176.300 0.326 0.000 1.119 122 D CA 1.006 55.156 54.000 0.251 0.000 0.850 122 D CB 0.499 41.411 40.800 0.186 0.000 1.169 122 D HN 0.521 nan 8.370 nan 0.000 0.489 123 Y N 2.393 122.837 120.300 0.240 0.000 2.808 123 Y HA 0.390 4.940 4.550 0.000 0.000 0.244 123 Y C 0.197 176.203 175.900 0.176 0.000 1.033 123 Y CA -0.004 58.228 58.100 0.219 0.000 1.415 123 Y CB 0.676 39.286 38.460 0.249 0.000 1.420 123 Y HN 0.420 nan 8.280 nan 0.000 0.484 124 I N 0.833 121.610 120.570 0.346 0.000 2.752 124 I HA 0.656 4.826 4.170 -0.000 0.000 0.295 124 I C -1.828 174.605 176.117 0.527 0.000 1.219 124 I CA -0.993 60.464 61.300 0.262 0.000 1.030 124 I CB 2.019 40.035 38.000 0.027 0.000 1.259 124 I HN 0.178 nan 8.210 nan 0.000 0.423 125 A N 6.537 129.663 122.820 0.510 0.000 2.398 125 A HA 0.632 4.952 4.320 -0.000 0.000 0.301 125 A C -1.484 176.421 177.584 0.534 0.000 1.041 125 A CA -0.543 51.794 52.037 0.500 0.000 0.711 125 A CB 1.560 20.747 19.000 0.312 0.000 1.240 125 A HN 0.648 nan 8.150 nan 0.000 0.420 126 L N 2.543 123.993 121.223 0.378 0.000 2.477 126 L HA 0.154 4.494 4.340 -0.000 0.000 0.272 126 L C 0.439 177.265 176.870 -0.074 0.000 1.157 126 L CA 0.478 55.213 54.840 -0.176 0.000 0.889 126 L CB -0.511 41.332 42.059 -0.360 0.000 1.158 126 L HN 0.791 nan 8.230 nan 0.000 0.473 127 N N 3.270 121.902 118.700 -0.113 0.000 2.307 127 N HA -0.068 4.672 4.740 -0.000 0.000 0.230 127 N C 0.808 176.252 175.510 -0.109 0.000 1.297 127 N CA 0.299 53.309 53.050 -0.066 0.000 0.884 127 N CB 0.365 38.819 38.487 -0.054 0.000 1.115 127 N HN 0.748 nan 8.380 nan 0.000 0.436 128 E N 0.607 120.757 120.200 -0.084 0.000 2.153 128 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 128 E C 0.781 177.317 176.600 -0.107 0.000 0.988 128 E CA 1.233 57.565 56.400 -0.113 0.000 0.811 128 E CB 0.027 29.675 29.700 -0.087 0.000 0.746 128 E HN 0.644 nan 8.360 nan 0.000 0.466 129 D N 0.231 120.578 120.400 -0.088 0.000 2.351 129 D HA -0.205 4.435 4.640 -0.000 0.000 0.216 129 D C 0.911 177.152 176.300 -0.098 0.000 0.968 129 D CA 0.356 54.308 54.000 -0.079 0.000 0.899 129 D CB -0.116 40.647 40.800 -0.063 0.000 0.907 129 D HN 0.182 nan 8.370 nan 0.000 0.514 130 L N -1.595 119.546 121.223 -0.136 0.000 4.232 130 L HA -0.256 4.084 4.340 -0.000 0.000 0.415 130 L C 0.943 177.715 176.870 -0.162 0.000 1.168 130 L CA 0.935 55.685 54.840 -0.150 0.000 0.966 130 L CB -2.074 39.926 42.059 -0.097 0.000 2.052 130 L HN 0.281 nan 8.230 nan 0.000 0.887 131 K N -2.008 118.283 120.400 -0.182 0.000 2.511 131 K HA 0.277 4.597 4.320 -0.000 0.000 0.206 131 K C 0.830 177.308 176.600 -0.203 0.000 1.333 131 K CA 0.837 57.038 56.287 -0.144 0.000 0.957 131 K CB 1.156 33.617 32.500 -0.065 0.000 1.172 131 K HN 0.476 nan 8.250 nan 0.000 0.547 132 T N -1.907 112.499 114.554 -0.247 0.000 2.930 132 T HA 0.553 4.903 4.350 -0.000 0.000 0.290 132 T C -1.262 173.271 174.700 -0.279 0.000 1.052 132 T CA -0.805 61.186 62.100 -0.181 0.000 1.017 132 T CB 1.303 70.158 68.868 -0.022 0.000 1.137 132 T HN 0.099 nan 8.240 nan 0.000 0.511 133 W N 0.393 121.760 121.300 0.112 0.000 2.666 133 W HA 0.560 5.220 4.660 0.000 0.000 0.334 133 W C -0.198 176.363 176.519 0.071 0.000 1.051 133 W CA -0.728 56.691 57.345 0.123 0.000 1.224 133 W CB 2.190 31.738 29.460 0.147 0.000 1.405 133 W HN 0.597 nan 8.180 nan 0.000 0.513 134 T N 2.729 117.480 114.554 0.328 0.000 2.767 134 T HA 0.630 4.980 4.350 -0.000 0.000 0.284 134 T C -0.359 174.433 174.700 0.152 0.000 0.973 134 T CA -0.368 61.847 62.100 0.191 0.000 0.996 134 T CB 0.801 69.760 68.868 0.151 0.000 0.927 134 T HN 0.459 nan 8.240 nan 0.000 0.456 135 A N 2.064 124.914 122.820 0.050 0.000 2.304 135 A HA 0.742 5.062 4.320 -0.000 0.000 0.314 135 A C 1.142 178.684 177.584 -0.071 0.000 1.187 135 A CA -0.638 51.354 52.037 -0.075 0.000 0.810 135 A CB 0.801 19.711 19.000 -0.150 0.000 1.183 135 A HN 0.925 nan 8.150 nan 0.000 0.487 136 A N 2.179 124.947 122.820 -0.087 0.000 2.014 136 A HA 0.323 4.643 4.320 -0.000 0.000 0.218 136 A C 0.693 178.266 177.584 -0.019 0.000 1.163 136 A CA 1.794 53.825 52.037 -0.010 0.000 0.652 136 A CB -0.320 18.711 19.000 0.052 0.000 0.808 136 A HN 0.954 nan 8.150 nan 0.000 0.449 137 D N -4.624 115.726 120.400 -0.083 0.000 2.759 137 D HA 0.310 4.950 4.640 -0.000 0.000 0.321 137 D C 0.580 176.801 176.300 -0.131 0.000 1.267 137 D CA -0.695 53.275 54.000 -0.049 0.000 0.933 137 D CB -0.129 40.709 40.800 0.064 0.000 1.431 137 D HN -0.179 nan 8.370 nan 0.000 0.504 138 M N 0.034 119.565 119.600 -0.115 0.000 2.117 138 M HA -0.027 4.453 4.480 -0.000 0.000 0.262 138 M C 2.050 178.184 176.300 -0.275 0.000 1.065 138 M CA 1.919 57.117 55.300 -0.170 0.000 1.114 138 M CB -1.231 31.288 32.600 -0.135 0.000 1.361 138 M HN 0.707 nan 8.290 nan 0.000 0.408 139 A N 0.426 123.059 122.820 -0.312 0.000 1.883 139 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 139 A C 2.389 179.722 177.584 -0.419 0.000 1.186 139 A CA 2.387 54.160 52.037 -0.439 0.000 0.624 139 A CB -1.003 17.657 19.000 -0.566 0.000 0.822 139 A HN 0.505 nan 8.150 nan 0.000 0.444 140 A N -1.035 121.486 122.820 -0.498 0.000 1.972 140 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 140 A C 2.064 179.316 177.584 -0.553 0.000 1.169 140 A CA 1.553 53.062 52.037 -0.881 0.000 0.635 140 A CB -0.471 17.868 19.000 -1.101 0.000 0.810 140 A HN 0.590 nan 8.150 nan 0.000 0.446 141 Q N -0.074 119.493 119.800 -0.388 0.000 2.096 141 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 141 Q C 2.126 177.929 176.000 -0.330 0.000 0.982 141 Q CA 1.577 57.204 55.803 -0.294 0.000 0.850 141 Q CB -0.540 28.070 28.738 -0.214 0.000 0.901 141 Q HN 0.792 nan 8.270 nan 0.000 0.422 142 I N 0.685 121.010 120.570 -0.409 0.000 2.163 142 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 142 I C 2.286 178.156 176.117 -0.412 0.000 1.085 142 I CA 1.499 62.538 61.300 -0.435 0.000 1.347 142 I CB -0.635 36.950 38.000 -0.692 0.000 1.044 142 I HN 0.172 nan 8.210 nan 0.000 0.408 143 T N 0.263 114.528 114.554 -0.481 0.000 2.708 143 T HA -0.235 4.115 4.350 -0.000 0.000 0.266 143 T C 1.958 176.143 174.700 -0.859 0.000 1.037 143 T CA 1.647 63.336 62.100 -0.686 0.000 1.146 143 T CB -0.340 68.091 68.868 -0.727 0.000 0.865 143 T HN 0.295 nan 8.240 nan 0.000 0.435 144 R N 0.980 121.081 120.500 -0.665 0.000 2.115 144 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 144 R C 2.569 178.736 176.300 -0.221 0.000 1.133 144 R CA 1.765 57.587 56.100 -0.463 0.000 0.935 144 R CB -0.181 29.977 30.300 -0.237 0.000 0.853 144 R HN 0.280 nan 8.270 nan 0.000 0.433 145 R N 0.167 120.564 120.500 -0.172 0.000 2.103 145 R HA -0.177 4.163 4.340 -0.000 0.000 0.242 145 R C 2.467 178.749 176.300 -0.030 0.000 1.142 145 R CA 2.082 58.138 56.100 -0.072 0.000 0.960 145 R CB -0.235 30.009 30.300 -0.093 0.000 0.858 145 R HN 0.245 nan 8.270 nan 0.000 0.439 146 K N -0.521 119.828 120.400 -0.086 0.000 2.032 146 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 146 K C 1.671 178.418 176.600 0.245 0.000 1.048 146 K CA 1.530 57.839 56.287 0.037 0.000 0.927 146 K CB -0.017 32.480 32.500 -0.006 0.000 0.712 146 K HN 0.185 nan 8.250 nan 0.000 0.441 147 W N 1.341 122.593 121.300 -0.081 0.000 2.476 147 W HA 0.032 4.692 4.660 -0.000 0.000 0.281 147 W C 1.695 178.289 176.519 0.125 0.000 1.230 147 W CA 0.298 57.626 57.345 -0.028 0.000 1.287 147 W CB -0.607 28.690 29.460 -0.271 0.000 1.108 147 W HN 0.212 nan 8.180 nan 0.000 0.567 148 E N 0.067 120.467 120.200 0.333 0.000 2.058 148 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 148 E C 2.089 178.806 176.600 0.195 0.000 0.997 148 E CA 1.377 57.950 56.400 0.289 0.000 0.801 148 E CB -0.335 29.495 29.700 0.216 0.000 0.746 148 E HN 0.305 nan 8.360 nan 0.000 0.450 149 Q N 0.099 119.989 119.800 0.150 0.000 2.084 149 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 149 Q C 2.401 178.463 176.000 0.103 0.000 0.978 149 Q CA 1.757 57.623 55.803 0.104 0.000 0.844 149 Q CB -0.112 28.672 28.738 0.076 0.000 0.898 149 Q HN 0.259 nan 8.270 nan 0.000 0.426 150 S N -1.261 114.516 115.700 0.128 0.000 2.562 150 S HA 0.113 4.583 4.470 -0.000 0.000 0.221 150 S C 1.301 175.946 174.600 0.076 0.000 0.975 150 S CA 0.645 58.895 58.200 0.084 0.000 0.918 150 S CB 0.271 63.511 63.200 0.068 0.000 0.772 150 S HN 0.492 nan 8.310 nan 0.000 0.531 151 G N 0.912 109.794 108.800 0.135 0.000 2.221 151 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.265 151 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.265 151 G C 0.882 175.860 174.900 0.130 0.000 1.041 151 G CA 0.224 45.407 45.100 0.139 0.000 0.807 151 G HN 1.161 nan 8.290 nan 0.000 0.502 152 A N -0.232 122.681 122.820 0.156 0.000 1.933 152 A HA 0.300 4.620 4.320 -0.000 0.000 0.218 152 A C 2.844 180.547 177.584 0.199 0.000 1.175 152 A CA 2.397 54.448 52.037 0.023 0.000 0.628 152 A CB -0.712 18.206 19.000 -0.137 0.000 0.814 152 A HN 1.907 nan 8.150 nan 0.000 0.444 153 A N -0.076 123.059 122.820 0.525 0.000 1.940 153 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 153 A C 1.881 179.559 177.584 0.157 0.000 1.176 153 A CA 1.783 54.042 52.037 0.369 0.000 0.631 153 A CB -0.527 18.524 19.000 0.086 0.000 0.814 153 A HN 0.675 nan 8.150 nan 0.000 0.446 154 E N -1.392 118.875 120.200 0.111 0.000 2.051 154 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 154 E C 2.043 178.659 176.600 0.026 0.000 0.991 154 E CA 1.090 57.523 56.400 0.054 0.000 0.799 154 E CB -0.420 29.309 29.700 0.049 0.000 0.748 154 E HN 0.837 nan 8.360 nan 0.000 0.449 155 H N -0.136 118.864 119.070 -0.116 0.000 2.289 155 H HA -0.211 4.345 4.556 0.000 0.000 0.296 155 H C 1.891 177.133 175.328 -0.143 0.000 1.091 155 H CA 1.922 57.843 56.048 -0.211 0.000 1.274 155 H CB -0.066 29.428 29.762 -0.447 0.000 1.364 155 H HN 0.201 nan 8.280 nan 0.000 0.490 156 Y N 1.004 121.327 120.300 0.039 0.000 2.145 156 Y HA -0.165 4.385 4.550 -0.000 0.000 0.286 156 Y C 2.947 178.852 175.900 0.008 0.000 1.145 156 Y CA 1.505 59.614 58.100 0.015 0.000 1.148 156 Y CB -0.657 37.870 38.460 0.111 0.000 0.981 156 Y HN 0.178 nan 8.280 nan 0.000 0.507 157 K N 0.226 120.704 120.400 0.131 0.000 2.113 157 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 157 K C 2.205 178.804 176.600 -0.000 0.000 1.047 157 K CA 1.412 57.722 56.287 0.038 0.000 0.928 157 K CB -0.303 32.200 32.500 0.004 0.000 0.716 157 K HN 0.261 nan 8.250 nan 0.000 0.446 158 A N 0.116 122.919 122.820 -0.028 0.000 1.898 158 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 158 A C 2.053 179.606 177.584 -0.052 0.000 1.181 158 A CA 1.359 53.363 52.037 -0.054 0.000 0.620 158 A CB -0.853 18.102 19.000 -0.076 0.000 0.819 158 A HN 0.610 nan 8.150 nan 0.000 0.442 159 Y N 0.543 120.736 120.300 -0.179 0.000 2.145 159 Y HA -0.146 4.405 4.550 0.000 0.000 0.286 159 Y C 1.889 177.753 175.900 -0.060 0.000 1.145 159 Y CA 1.862 59.880 58.100 -0.137 0.000 1.148 159 Y CB -0.312 38.049 38.460 -0.165 0.000 0.981 159 Y HN 0.199 nan 8.280 nan 0.000 0.507 160 L N 0.066 121.247 121.223 -0.071 0.000 2.027 160 L HA -0.187 4.153 4.340 -0.000 0.000 0.206 160 L C 2.338 179.094 176.870 -0.190 0.000 1.074 160 L CA 1.873 56.623 54.840 -0.151 0.000 0.745 160 L CB -0.494 41.578 42.059 0.021 0.000 0.898 160 L HN 0.263 nan 8.230 nan 0.000 0.433 161 E N -0.595 119.528 120.200 -0.128 0.000 2.216 161 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 161 E C 1.765 178.284 176.600 -0.134 0.000 0.988 161 E CA 0.709 57.042 56.400 -0.111 0.000 0.834 161 E CB 0.077 29.734 29.700 -0.071 0.000 0.772 161 E HN 0.549 nan 8.360 nan 0.000 0.479 162 G N 0.744 109.450 108.800 -0.156 0.000 2.529 162 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.220 162 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.220 162 G C 1.128 175.934 174.900 -0.158 0.000 1.976 162 G CA 0.049 45.070 45.100 -0.132 0.000 0.789 162 G HN 0.105 nan 8.290 nan 0.000 0.695 163 E N -0.506 119.613 120.200 -0.134 0.000 2.114 163 E HA -0.235 4.115 4.350 -0.000 0.000 0.199 163 E C 2.430 178.959 176.600 -0.119 0.000 1.008 163 E CA 1.610 57.995 56.400 -0.025 0.000 0.810 163 E CB -0.311 29.401 29.700 0.021 0.000 0.739 163 E HN 0.343 nan 8.360 nan 0.000 0.456 164 c N -0.442 117.834 118.600 -0.540 0.000 2.436 164 c HA -0.103 4.467 4.570 -0.000 0.000 0.277 164 c C 2.652 176.625 174.090 -0.196 0.000 1.241 164 c CA 1.041 57.100 56.329 -0.449 0.000 1.721 164 c CB -0.899 41.197 42.510 -0.690 0.000 2.043 164 c HN 0.375 nan 8.230 nan 0.000 0.472 165 V N 0.628 120.391 119.914 -0.251 0.000 2.295 165 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 165 V C 2.416 178.211 176.094 -0.498 0.000 1.049 165 V CA 2.473 64.582 62.300 -0.318 0.000 1.024 165 V CB -0.862 30.778 31.823 -0.305 0.000 0.648 165 V HN 0.588 nan 8.190 nan 0.000 0.447 166 E N -1.258 118.720 120.200 -0.371 0.000 2.110 166 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 166 E C 2.010 178.360 176.600 -0.417 0.000 0.988 166 E CA 1.833 57.992 56.400 -0.401 0.000 0.804 166 E CB -0.171 29.367 29.700 -0.270 0.000 0.745 166 E HN 0.732 nan 8.360 nan 0.000 0.458 167 W N 0.024 121.134 121.300 -0.316 0.000 2.523 167 W HA 0.035 4.696 4.660 0.000 0.000 0.278 167 W C 1.978 178.064 176.519 -0.720 0.000 1.236 167 W CA -0.141 56.915 57.345 -0.481 0.000 1.306 167 W CB -0.353 28.894 29.460 -0.355 0.000 1.101 167 W HN 0.101 nan 8.180 nan 0.000 0.577 168 L N 0.079 121.195 121.223 -0.179 0.000 2.042 168 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 168 L C 2.229 178.995 176.870 -0.173 0.000 1.076 168 L CA 2.174 56.947 54.840 -0.111 0.000 0.749 168 L CB -1.194 40.845 42.059 -0.034 0.000 0.893 168 L HN 0.161 nan 8.230 nan 0.000 0.432 169 H N -1.000 117.891 119.070 -0.298 0.000 2.290 169 H HA -0.206 4.350 4.556 -0.000 0.000 0.298 169 H C 2.365 177.566 175.328 -0.210 0.000 1.087 169 H CA 1.323 57.224 56.048 -0.245 0.000 1.291 169 H CB 0.018 29.753 29.762 -0.045 0.000 1.369 169 H HN 0.325 nan 8.280 nan 0.000 0.492 170 R N 0.548 120.945 120.500 -0.172 0.000 2.091 170 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 170 R C 1.854 178.112 176.300 -0.070 0.000 1.136 170 R CA 1.691 57.670 56.100 -0.202 0.000 0.959 170 R CB -0.183 29.862 30.300 -0.426 0.000 0.856 170 R HN 0.312 nan 8.270 nan 0.000 0.437 171 Y N 0.715 121.004 120.300 -0.018 0.000 2.242 171 Y HA -0.131 4.419 4.550 0.000 0.000 0.291 171 Y C 2.169 177.766 175.900 -0.505 0.000 1.137 171 Y CA 0.699 58.706 58.100 -0.155 0.000 1.181 171 Y CB -0.679 37.740 38.460 -0.067 0.000 0.989 171 Y HN 0.047 nan 8.280 nan 0.000 0.527 172 L N -0.090 120.955 121.223 -0.298 0.000 2.083 172 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 172 L C 2.245 178.972 176.870 -0.237 0.000 1.083 172 L CA 1.569 56.150 54.840 -0.431 0.000 0.752 172 L CB -0.450 41.173 42.059 -0.726 0.000 0.899 172 L HN 0.169 nan 8.230 nan 0.000 0.433 173 K N -0.412 119.938 120.400 -0.084 0.000 2.025 173 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 173 K C 1.895 178.451 176.600 -0.074 0.000 1.049 173 K CA 1.278 57.554 56.287 -0.019 0.000 0.933 173 K CB -0.238 32.278 32.500 0.026 0.000 0.714 173 K HN 0.200 nan 8.250 nan 0.000 0.438 174 N N 0.460 119.112 118.700 -0.079 0.000 2.188 174 N HA -0.075 4.665 4.740 -0.000 0.000 0.184 174 N C 1.109 176.570 175.510 -0.082 0.000 1.018 174 N CA 1.248 54.298 53.050 -0.000 0.000 0.858 174 N CB -0.168 38.425 38.487 0.176 0.000 0.989 174 N HN 0.265 nan 8.380 nan 0.000 0.426 175 G N 0.290 108.809 108.800 -0.468 0.000 4.699 175 G HA2 0.060 4.020 3.960 -0.000 0.000 0.308 175 G HA3 0.060 4.020 3.960 -0.000 0.000 0.308 175 G C 0.736 175.360 174.900 -0.461 0.000 1.399 175 G CA -0.504 44.173 45.100 -0.704 0.000 1.221 175 G HN 0.169 nan 8.290 nan 0.000 0.596 176 N N 1.277 119.848 118.700 -0.216 0.000 2.084 176 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 176 N C 2.109 177.571 175.510 -0.080 0.000 1.030 176 N CA 1.281 54.256 53.050 -0.125 0.000 0.849 176 N CB 0.208 38.665 38.487 -0.050 0.000 1.012 176 N HN 0.355 nan 8.380 nan 0.000 0.423 177 A N -0.533 122.255 122.820 -0.053 0.000 2.327 177 A HA 0.158 4.478 4.320 -0.000 0.000 0.228 177 A C 1.241 178.819 177.584 -0.010 0.000 1.275 177 A CA 0.315 52.346 52.037 -0.011 0.000 0.875 177 A CB 0.052 19.056 19.000 0.007 0.000 0.925 177 A HN 0.289 nan 8.150 nan 0.000 0.493 178 T N -1.212 113.311 114.554 -0.050 0.000 3.174 178 T HA 0.127 4.477 4.350 -0.000 0.000 0.252 178 T C 1.364 176.032 174.700 -0.053 0.000 0.984 178 T CA 0.147 62.218 62.100 -0.048 0.000 1.113 178 T CB -0.088 68.769 68.868 -0.018 0.000 1.088 178 T HN 0.179 nan 8.240 nan 0.000 0.442 179 L N 1.108 122.278 121.223 -0.089 0.000 2.131 179 L HA 0.249 4.589 4.340 -0.000 0.000 0.206 179 L C 1.563 178.520 176.870 0.145 0.000 1.087 179 L CA 1.423 56.261 54.840 -0.003 0.000 0.767 179 L CB -1.117 40.823 42.059 -0.199 0.000 0.917 179 L HN 0.238 nan 8.230 nan 0.000 0.441 180 L N -1.476 119.804 121.223 0.094 0.000 2.607 180 L HA 0.196 4.535 4.340 -0.000 0.000 0.228 180 L C 1.083 178.065 176.870 0.186 0.000 1.123 180 L CA 0.377 55.338 54.840 0.202 0.000 0.890 180 L CB -0.503 41.648 42.059 0.153 0.000 1.103 180 L HN 0.048 nan 8.230 nan 0.000 0.468 181 R N -0.177 120.421 120.500 0.164 0.000 2.598 181 R HA 0.591 4.931 4.340 -0.000 0.000 0.279 181 R C -0.223 176.227 176.300 0.250 0.000 0.984 181 R CA -0.190 56.006 56.100 0.160 0.000 0.999 181 R CB 1.269 31.631 30.300 0.103 0.000 1.114 181 R HN 0.190 nan 8.270 nan 0.000 0.493 182 T N -1.093 113.603 114.554 0.237 0.000 2.932 182 T HA 0.425 4.775 4.350 -0.000 0.000 0.289 182 T C -0.930 173.925 174.700 0.259 0.000 1.039 182 T CA -1.018 61.272 62.100 0.316 0.000 1.024 182 T CB 1.747 70.778 68.868 0.273 0.000 1.090 182 T HN 0.393 nan 8.240 nan 0.000 0.496 183 D N 2.136 122.721 120.400 0.308 0.000 2.481 183 D HA 0.411 5.051 4.640 -0.000 0.000 0.246 183 D C -0.229 176.141 176.300 0.117 0.000 1.109 183 D CA -0.399 53.723 54.000 0.203 0.000 0.845 183 D CB 1.890 42.822 40.800 0.220 0.000 1.160 183 D HN 0.684 nan 8.370 nan 0.000 0.534 184 S N 2.029 117.761 115.700 0.053 0.000 2.610 184 S HA 0.518 4.988 4.470 -0.000 0.000 0.273 184 S C -2.357 172.237 174.600 -0.010 0.000 1.274 184 S CA -1.340 56.824 58.200 -0.060 0.000 1.023 184 S CB 1.112 64.314 63.200 0.004 0.000 0.962 184 S HN 0.274 nan 8.310 nan 0.000 0.523 185 P HA 0.221 nan 4.420 nan 0.000 0.271 185 P C -0.962 176.412 177.300 0.124 0.000 1.220 185 P CA -0.296 62.880 63.100 0.125 0.000 0.768 185 P CB 0.344 32.056 31.700 0.019 0.000 0.848 186 K N 2.192 122.697 120.400 0.176 0.000 2.312 186 K HA 0.509 4.829 4.320 -0.000 0.000 0.287 186 K C 0.063 176.805 176.600 0.237 0.000 1.062 186 K CA -0.233 56.150 56.287 0.160 0.000 0.934 186 K CB 0.547 33.126 32.500 0.133 0.000 1.027 186 K HN 0.502 nan 8.250 nan 0.000 0.478 187 A N 3.908 126.851 122.820 0.204 0.000 2.340 187 A HA 0.643 4.963 4.320 -0.000 0.000 0.331 187 A C -1.075 176.700 177.584 0.318 0.000 1.140 187 A CA -0.539 51.641 52.037 0.238 0.000 0.801 187 A CB 0.731 19.799 19.000 0.114 0.000 1.234 187 A HN 0.947 nan 8.150 nan 0.000 0.469 188 H N -1.316 117.879 119.070 0.208 0.000 2.987 188 H HA 0.544 5.100 4.556 -0.000 0.000 0.316 188 H C -2.404 173.133 175.328 0.349 0.000 1.380 188 H CA -0.775 55.397 56.048 0.207 0.000 1.160 188 H CB 0.557 30.404 29.762 0.141 0.000 1.865 188 H HN 0.540 nan 8.280 nan 0.000 0.521 189 V N 2.230 122.334 119.914 0.317 0.000 2.409 189 V HA 0.398 4.518 4.120 -0.000 0.000 0.291 189 V C 0.456 176.858 176.094 0.513 0.000 1.020 189 V CA -0.225 62.311 62.300 0.393 0.000 0.848 189 V CB 1.320 33.414 31.823 0.452 0.000 0.990 189 V HN 0.981 nan 8.190 nan 0.000 0.430 190 T N 0.838 115.649 114.554 0.429 0.000 2.929 190 T HA 0.620 4.970 4.350 -0.000 0.000 0.284 190 T C -0.653 173.947 174.700 -0.166 0.000 1.014 190 T CA -0.592 61.654 62.100 0.243 0.000 1.051 190 T CB 1.808 70.884 68.868 0.347 0.000 1.028 190 T HN 0.634 nan 8.240 nan 0.000 0.485 191 H N 0.442 118.981 119.070 -0.886 0.000 2.489 191 H HA 0.479 5.035 4.556 -0.000 0.000 0.343 191 H C -1.314 173.312 175.328 -1.170 0.000 1.086 191 H CA -1.217 54.165 56.048 -1.110 0.000 1.198 191 H CB 0.770 29.404 29.762 -1.882 0.000 1.490 191 H HN 0.882 nan 8.280 nan 0.000 0.504 192 H N 4.943 123.870 119.070 -0.239 0.000 2.808 192 H HA 0.267 4.824 4.556 0.000 0.000 0.268 192 H C -2.470 172.698 175.328 -0.266 0.000 1.306 192 H CA -1.802 54.097 56.048 -0.248 0.000 1.565 192 H CB 0.856 30.521 29.762 -0.163 0.000 1.632 192 H HN 0.485 nan 8.280 nan 0.000 0.525 193 P HA -0.030 nan 4.420 nan 0.000 0.264 193 P C 0.292 177.525 177.300 -0.110 0.000 1.179 193 P CA 0.352 63.323 63.100 -0.214 0.000 0.763 193 P CB 1.302 32.867 31.700 -0.225 0.000 0.806 194 R N 1.170 121.614 120.500 -0.093 0.000 3.379 194 R HA 0.457 4.797 4.340 -0.000 0.000 0.189 194 R C 0.811 177.076 176.300 -0.057 0.000 1.353 194 R CA -0.314 55.745 56.100 -0.069 0.000 0.804 194 R CB 0.203 30.461 30.300 -0.071 0.000 1.496 194 R HN 0.526 nan 8.270 nan 0.000 0.465 195 S N 0.398 116.068 115.700 -0.049 0.000 2.850 195 S HA 0.087 4.557 4.470 -0.000 0.000 0.252 195 S C 0.089 174.665 174.600 -0.039 0.000 1.410 195 S CA 0.171 58.347 58.200 -0.040 0.000 1.006 195 S CB -0.443 62.736 63.200 -0.035 0.000 0.912 195 S HN 0.632 nan 8.310 nan 0.000 0.533 196 K N -0.060 120.321 120.400 -0.031 0.000 2.412 196 K HA 0.475 4.795 4.320 -0.000 0.000 0.284 196 K C 1.281 177.863 176.600 -0.030 0.000 1.046 196 K CA 0.048 56.319 56.287 -0.028 0.000 0.999 196 K CB -1.392 nan 32.500 nan 0.000 0.941 196 K HN 2.176 nan 8.250 nan 0.000 0.474 197 G N 1.376 110.158 108.800 -0.031 0.000 2.258 197 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.274 197 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.274 197 G C -0.051 174.825 174.900 -0.041 0.000 1.021 197 G CA 0.751 45.833 45.100 -0.029 0.000 0.798 197 G HN 0.840 nan 8.290 nan 0.000 0.507 198 E N -0.806 119.361 120.200 -0.056 0.000 2.241 198 E HA 0.530 4.880 4.350 -0.000 0.000 0.263 198 E C 0.482 177.027 176.600 -0.091 0.000 0.882 198 E CA -0.516 55.839 56.400 -0.076 0.000 0.769 198 E CB 2.372 32.028 29.700 -0.073 0.000 1.185 198 E HN 0.610 nan 8.360 nan 0.000 0.415 199 V N 0.437 120.289 119.914 -0.104 0.000 3.503 199 V HA 0.723 4.843 4.120 -0.000 0.000 0.294 199 V C -0.081 175.936 176.094 -0.129 0.000 1.102 199 V CA -0.314 61.920 62.300 -0.111 0.000 0.979 199 V CB 1.964 33.764 31.823 -0.038 0.000 1.240 199 V HN 0.556 nan 8.190 nan 0.000 0.444 200 T N 1.912 116.406 114.554 -0.101 0.000 3.066 200 T HA 0.460 4.810 4.350 -0.000 0.000 0.318 200 T C -0.666 173.961 174.700 -0.121 0.000 0.979 200 T CA -0.220 61.798 62.100 -0.136 0.000 1.025 200 T CB 0.454 69.267 68.868 -0.091 0.000 1.002 200 T HN 0.649 nan 8.240 nan 0.000 0.453 201 L N 3.830 124.865 121.223 -0.313 0.000 2.342 201 L HA 0.452 4.792 4.340 -0.000 0.000 0.285 201 L C 0.671 177.449 176.870 -0.154 0.000 1.095 201 L CA -0.415 54.247 54.840 -0.297 0.000 0.843 201 L CB 0.226 41.912 42.059 -0.622 0.000 1.201 201 L HN 0.336 nan 8.230 nan 0.000 0.445 202 R N 3.231 123.756 120.500 0.042 0.000 2.312 202 R HA 0.417 4.757 4.340 -0.000 0.000 0.311 202 R C -0.976 175.438 176.300 0.189 0.000 1.004 202 R CA -0.293 55.798 56.100 -0.015 0.000 0.902 202 R CB 1.301 31.434 30.300 -0.279 0.000 1.073 202 R HN 0.658 nan 8.270 nan 0.000 0.457 203 c N 6.372 125.105 118.600 0.222 0.000 2.369 203 c HA 0.653 5.223 4.570 -0.000 0.000 0.322 203 c C -1.450 172.660 174.090 0.034 0.000 1.258 203 c CA -0.747 55.704 56.329 0.203 0.000 1.487 203 c CB -0.326 42.264 42.510 0.133 0.000 2.165 203 c HN 0.940 nan 8.230 nan 0.000 0.483 204 W N 4.301 125.602 121.300 0.002 0.000 2.573 204 W HA 0.651 5.311 4.660 -0.000 0.000 0.326 204 W C -0.037 176.557 176.519 0.125 0.000 1.049 204 W CA -0.310 57.067 57.345 0.053 0.000 1.220 204 W CB 1.866 31.191 29.460 -0.225 0.000 1.373 204 W HN 0.996 nan 8.180 nan 0.000 0.507 205 A N 4.656 127.757 122.820 0.469 0.000 2.319 205 A HA 0.886 5.206 4.320 -0.000 0.000 0.310 205 A C -1.379 176.580 177.584 0.625 0.000 1.152 205 A CA -0.591 51.712 52.037 0.443 0.000 0.783 205 A CB 0.614 19.774 19.000 0.268 0.000 1.184 205 A HN 0.684 nan 8.150 nan 0.000 0.474 206 L N 1.355 122.895 121.223 0.528 0.000 2.370 206 L HA 0.721 5.061 4.340 -0.000 0.000 0.266 206 L C 1.126 178.175 176.870 0.299 0.000 1.002 206 L CA -0.337 54.745 54.840 0.402 0.000 0.818 206 L CB 2.078 44.326 42.059 0.316 0.000 1.325 206 L HN 1.230 nan 8.230 nan 0.000 0.418 207 G N 1.727 110.594 108.800 0.111 0.000 2.221 207 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.265 207 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.265 207 G C -0.311 174.651 174.900 0.103 0.000 1.041 207 G CA 0.563 45.694 45.100 0.052 0.000 0.807 207 G HN 0.551 nan 8.290 nan 0.000 0.502 208 F N -1.521 118.521 119.950 0.153 0.000 2.440 208 F HA 0.870 5.397 4.527 0.000 0.000 0.328 208 F C -0.177 175.844 175.800 0.368 0.000 1.070 208 F CA -2.590 55.465 58.000 0.091 0.000 1.011 208 F CB 1.227 40.118 39.000 -0.181 0.000 1.226 208 F HN 0.212 nan 8.300 nan 0.000 0.491 209 Y N 2.436 123.004 120.300 0.447 0.000 2.436 209 Y HA 0.495 5.045 4.550 -0.000 0.000 0.327 209 Y C -2.958 173.267 175.900 0.541 0.000 1.138 209 Y CA -2.445 55.962 58.100 0.512 0.000 1.042 209 Y CB 2.164 40.819 38.460 0.326 0.000 1.302 209 Y HN 0.487 nan 8.280 nan 0.000 0.439 210 P HA 0.201 nan 4.420 nan 0.000 0.282 210 P C -0.073 177.267 177.300 0.065 0.000 1.286 210 P CA 0.532 63.228 63.100 -0.674 0.000 0.777 210 P CB 0.722 32.063 31.700 -0.599 0.000 1.184 211 A N -1.160 121.509 122.820 -0.252 0.000 2.067 211 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 211 A C 0.952 178.515 177.584 -0.035 0.000 1.156 211 A CA 0.837 52.657 52.037 -0.362 0.000 0.683 211 A CB -1.150 17.143 19.000 -1.178 0.000 0.808 211 A HN 0.512 nan 8.150 nan 0.000 0.455 212 D N 0.016 120.322 120.400 -0.157 0.000 2.450 212 D HA 0.365 5.005 4.640 -0.000 0.000 0.247 212 D C -0.491 175.667 176.300 -0.236 0.000 1.162 212 D CA 0.618 54.509 54.000 -0.181 0.000 0.879 212 D CB 0.175 40.851 40.800 -0.208 0.000 1.163 212 D HN 0.310 nan 8.370 nan 0.000 0.472 213 I N 1.683 122.146 120.570 -0.178 0.000 3.066 213 I HA 0.363 4.533 4.170 -0.000 0.000 0.307 213 I C -1.337 174.710 176.117 -0.116 0.000 1.366 213 I CA -0.322 60.850 61.300 -0.214 0.000 0.972 213 I CB 2.283 40.006 38.000 -0.462 0.000 1.307 213 I HN 0.256 nan 8.210 nan 0.000 0.470 214 T N 5.528 120.052 114.554 -0.050 0.000 2.952 214 T HA 0.624 4.974 4.350 -0.000 0.000 0.305 214 T C -1.272 173.488 174.700 0.099 0.000 1.064 214 T CA -0.432 61.667 62.100 -0.002 0.000 1.008 214 T CB 1.542 70.368 68.868 -0.071 0.000 1.078 214 T HN 0.332 nan 8.240 nan 0.000 0.459 215 L N 3.059 124.316 121.223 0.058 0.000 2.385 215 L HA 0.793 5.133 4.340 -0.000 0.000 0.273 215 L C 0.304 177.212 176.870 0.063 0.000 0.990 215 L CA -0.890 53.983 54.840 0.054 0.000 0.821 215 L CB 2.271 44.341 42.059 0.018 0.000 1.279 215 L HN 0.774 nan 8.230 nan 0.000 0.412 216 T N -2.342 112.241 114.554 0.049 0.000 2.916 216 T HA 0.646 4.996 4.350 -0.000 0.000 0.292 216 T C -1.409 173.276 174.700 -0.026 0.000 1.055 216 T CA -0.654 61.494 62.100 0.080 0.000 1.009 216 T CB 1.635 70.586 68.868 0.139 0.000 1.118 216 T HN 0.441 nan 8.240 nan 0.000 0.497 217 W N 0.664 122.028 121.300 0.108 0.000 2.702 217 W HA 0.629 5.289 4.660 -0.000 0.000 0.331 217 W C -0.079 176.511 176.519 0.118 0.000 1.049 217 W CA -0.557 56.863 57.345 0.125 0.000 1.230 217 W CB 2.304 31.846 29.460 0.137 0.000 1.408 217 W HN 0.733 nan 8.180 nan 0.000 0.492 218 Q N 2.456 122.497 119.800 0.402 0.000 2.394 218 Q HA 0.641 4.981 4.340 -0.000 0.000 0.273 218 Q C -1.696 174.385 176.000 0.135 0.000 1.089 218 Q CA -1.272 54.658 55.803 0.211 0.000 0.812 218 Q CB 2.745 31.551 28.738 0.112 0.000 1.353 218 Q HN 0.451 nan 8.270 nan 0.000 0.438 219 L N 1.951 123.152 121.223 -0.036 0.000 2.404 219 L HA 0.536 4.876 4.340 -0.000 0.000 0.272 219 L C 0.294 177.054 176.870 -0.183 0.000 0.980 219 L CA 1.278 55.927 54.840 -0.319 0.000 0.836 219 L CB 0.892 42.607 42.059 -0.573 0.000 1.238 219 L HN 0.887 nan 8.230 nan 0.000 0.408 220 N N 2.508 121.114 118.700 -0.156 0.000 2.946 220 N HA -0.141 4.599 4.740 -0.000 0.000 0.223 220 N C 1.817 177.304 175.510 -0.038 0.000 0.850 220 N CA 2.106 55.107 53.050 -0.081 0.000 1.057 220 N CB -2.096 nan 38.487 nan 0.000 1.020 220 N HN 2.388 nan 8.380 nan 0.000 0.616 221 G N -1.804 106.981 108.800 -0.025 0.000 2.485 221 G HA2 0.114 4.074 3.960 -0.000 0.000 0.181 221 G HA3 0.114 4.074 3.960 -0.000 0.000 0.181 221 G C -0.473 174.434 174.900 0.012 0.000 0.999 221 G CA 0.903 46.003 45.100 -0.000 0.000 0.721 221 G HN 1.745 nan 8.290 nan 0.000 0.486 222 E N 1.731 121.936 120.200 0.008 0.000 2.046 222 E HA 0.438 4.788 4.350 -0.000 0.000 0.279 222 E C -0.375 176.253 176.600 0.047 0.000 0.989 222 E CA -0.666 55.747 56.400 0.022 0.000 0.798 222 E CB 1.424 31.131 29.700 0.012 0.000 1.086 222 E HN 0.417 nan 8.360 nan 0.000 0.399 223 E N 3.033 123.268 120.200 0.058 0.000 2.608 223 E HA -0.051 4.299 4.350 -0.000 0.000 0.259 223 E C -0.491 176.167 176.600 0.096 0.000 0.951 223 E CA 0.375 56.827 56.400 0.086 0.000 0.945 223 E CB 0.546 30.285 29.700 0.065 0.000 0.916 223 E HN 0.465 nan 8.360 nan 0.000 0.477 224 L N 3.811 125.123 121.223 0.147 0.000 2.264 224 L HA 0.183 4.523 4.340 -0.000 0.000 0.289 224 L C 1.088 178.036 176.870 0.131 0.000 1.044 224 L CA -0.164 54.763 54.840 0.145 0.000 0.807 224 L CB 1.384 43.564 42.059 0.202 0.000 1.192 224 L HN 0.658 nan 8.230 nan 0.000 0.425 225 T N -0.900 113.705 114.554 0.086 0.000 3.085 225 T HA 0.128 4.478 4.350 -0.000 0.000 0.241 225 T C 0.757 175.489 174.700 0.054 0.000 0.988 225 T CA 0.315 62.455 62.100 0.066 0.000 1.117 225 T CB 0.035 68.926 68.868 0.040 0.000 0.978 225 T HN 0.530 nan 8.240 nan 0.000 0.454 226 Q N 1.292 121.119 119.800 0.044 0.000 2.260 226 Q HA 0.573 4.912 4.340 -0.000 0.000 0.242 226 Q C 0.268 176.288 176.000 0.034 0.000 0.932 226 Q CA 0.142 55.964 55.803 0.032 0.000 0.891 226 Q CB -0.182 nan 28.738 nan 0.000 1.222 226 Q HN 0.443 nan 8.270 nan 0.000 0.453 227 D N -2.246 118.167 120.400 0.020 0.000 2.553 227 D HA -0.162 4.478 4.640 -0.000 0.000 0.178 227 D C 0.414 176.715 176.300 0.002 0.000 0.951 227 D CA 1.539 55.543 54.000 0.007 0.000 1.015 227 D CB -1.787 39.015 40.800 0.005 0.000 1.069 227 D HN 0.922 nan 8.370 nan 0.000 0.463 228 M N 0.833 120.449 119.600 0.027 0.000 2.363 228 M HA 0.494 4.974 4.480 -0.000 0.000 0.343 228 M C -0.541 175.793 176.300 0.057 0.000 1.165 228 M CA -0.451 54.877 55.300 0.047 0.000 1.046 228 M CB 2.055 34.718 32.600 0.104 0.000 1.648 228 M HN 0.002 nan 8.290 nan 0.000 0.452 229 E N 3.563 123.820 120.200 0.094 0.000 2.158 229 E HA 0.511 4.861 4.350 -0.000 0.000 0.271 229 E C -2.069 174.568 176.600 0.062 0.000 0.911 229 E CA -0.766 55.692 56.400 0.096 0.000 0.767 229 E CB 1.511 31.322 29.700 0.184 0.000 1.120 229 E HN 0.743 nan 8.360 nan 0.000 0.405 230 L N 4.963 126.123 121.223 -0.106 0.000 2.342 230 L HA 0.511 4.851 4.340 -0.000 0.000 0.271 230 L C -0.865 175.711 176.870 -0.490 0.000 1.008 230 L CA -0.900 53.793 54.840 -0.245 0.000 0.818 230 L CB 1.903 43.888 42.059 -0.124 0.000 1.296 230 L HN 0.516 nan 8.230 nan 0.000 0.427 231 V N -0.152 119.321 119.914 -0.735 0.000 2.881 231 V HA 0.690 4.810 4.120 -0.000 0.000 0.316 231 V C -0.350 175.537 176.094 -0.343 0.000 1.070 231 V CA -0.881 61.033 62.300 -0.643 0.000 0.976 231 V CB 1.701 32.927 31.823 -0.996 0.000 1.038 231 V HN 0.747 nan 8.190 nan 0.000 0.446 232 E N 1.502 121.569 120.200 -0.222 0.000 2.344 232 E HA 0.322 4.672 4.350 -0.000 0.000 0.270 232 E C 0.241 176.803 176.600 -0.064 0.000 1.021 232 E CA 0.058 56.388 56.400 -0.116 0.000 0.887 232 E CB 0.332 29.984 29.700 -0.079 0.000 0.997 232 E HN 0.831 nan 8.360 nan 0.000 0.429 233 T N 4.211 118.761 114.554 -0.005 0.000 2.867 233 T HA 0.002 4.352 4.350 -0.000 0.000 0.290 233 T C 0.171 174.951 174.700 0.132 0.000 1.025 233 T CA 0.511 62.672 62.100 0.103 0.000 1.146 233 T CB -0.140 68.789 68.868 0.102 0.000 1.024 233 T HN 0.456 nan 8.240 nan 0.000 0.519 234 R N 3.036 123.675 120.500 0.231 0.000 2.686 234 R HA 0.601 4.941 4.340 -0.000 0.000 0.283 234 R C -3.275 173.215 176.300 0.317 0.000 0.978 234 R CA -2.513 53.721 56.100 0.224 0.000 0.897 234 R CB 1.421 31.798 30.300 0.128 0.000 1.192 234 R HN 0.243 nan 8.270 nan 0.000 0.457 235 P HA 0.078 nan 4.420 nan 0.000 0.276 235 P C -0.117 177.095 177.300 -0.145 0.000 1.230 235 P CA -0.226 62.769 63.100 -0.174 0.000 0.776 235 P CB 1.663 33.298 31.700 -0.110 0.000 0.888 236 A N 3.035 125.708 122.820 -0.245 0.000 2.123 236 A HA 0.313 4.633 4.320 -0.000 0.000 0.214 236 A C 1.658 179.174 177.584 -0.113 0.000 1.152 236 A CA 1.335 53.297 52.037 -0.126 0.000 0.728 236 A CB -1.130 17.797 19.000 -0.121 0.000 0.814 236 A HN 0.682 nan 8.150 nan 0.000 0.464 237 G N -0.006 108.697 108.800 -0.163 0.000 2.218 237 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 237 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 237 G C 0.345 175.178 174.900 -0.112 0.000 0.994 237 G CA 0.715 45.748 45.100 -0.112 0.000 0.637 237 G HN 0.804 nan 8.290 nan 0.000 0.505 238 D N -0.101 120.219 120.400 -0.133 0.000 2.462 238 D HA 0.455 5.095 4.640 -0.000 0.000 0.221 238 D C 1.647 177.875 176.300 -0.121 0.000 1.173 238 D CA 0.549 54.487 54.000 -0.103 0.000 0.831 238 D CB -0.197 40.556 40.800 -0.078 0.000 1.001 238 D HN 1.582 nan 8.370 nan 0.000 0.499 239 G N 0.046 108.740 108.800 -0.176 0.000 2.213 239 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.226 239 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.226 239 G C 0.535 175.300 174.900 -0.226 0.000 0.992 239 G CA 0.352 45.345 45.100 -0.179 0.000 0.632 239 G HN 0.782 nan 8.290 nan 0.000 0.511 240 T N -1.433 112.938 114.554 -0.304 0.000 2.922 240 T HA 0.821 5.171 4.350 -0.000 0.000 0.281 240 T C -0.255 174.010 174.700 -0.725 0.000 1.005 240 T CA -0.767 61.156 62.100 -0.295 0.000 0.982 240 T CB 2.213 71.000 68.868 -0.134 0.000 1.158 240 T HN 0.434 nan 8.240 nan 0.000 0.566 241 F N -0.319 119.356 119.950 -0.459 0.000 2.620 241 F HA 0.573 5.100 4.527 -0.000 0.000 0.320 241 F C 0.094 175.437 175.800 -0.761 0.000 1.069 241 F CA -1.033 56.589 58.000 -0.632 0.000 0.953 241 F CB 2.466 41.072 39.000 -0.658 0.000 1.322 241 F HN 0.565 nan 8.300 nan 0.000 0.479 242 Q N 1.326 121.106 119.800 -0.033 0.000 2.413 242 Q HA 0.665 5.005 4.340 -0.000 0.000 0.276 242 Q C -1.396 174.848 176.000 0.407 0.000 1.099 242 Q CA -1.298 54.656 55.803 0.252 0.000 0.814 242 Q CB 3.719 32.639 28.738 0.304 0.000 1.379 242 Q HN 0.519 nan 8.270 nan 0.000 0.436 243 K N 1.473 122.170 120.400 0.495 0.000 2.551 243 K HA 0.522 4.842 4.320 -0.000 0.000 0.269 243 K C -1.914 174.812 176.600 0.210 0.000 0.949 243 K CA -0.636 55.799 56.287 0.246 0.000 0.849 243 K CB 2.127 34.767 32.500 0.234 0.000 1.411 243 K HN 0.793 nan 8.250 nan 0.000 0.432 244 W N 0.681 121.918 121.300 -0.105 0.000 3.062 244 W HA 0.818 5.478 4.660 -0.000 0.000 0.336 244 W C -1.980 174.450 176.519 -0.148 0.000 1.224 244 W CA -1.118 56.056 57.345 -0.284 0.000 1.159 244 W CB 1.402 30.336 29.460 -0.876 0.000 1.454 244 W HN 0.676 nan 8.180 nan 0.000 0.569 245 A N 2.208 125.310 122.820 0.469 0.000 2.381 245 A HA 0.684 5.004 4.320 -0.000 0.000 0.299 245 A C -0.726 177.245 177.584 0.644 0.000 1.049 245 A CA -0.388 51.943 52.037 0.490 0.000 0.715 245 A CB 1.556 20.762 19.000 0.345 0.000 1.222 245 A HN 0.883 nan 8.150 nan 0.000 0.428 246 S N 0.590 116.586 115.700 0.494 0.000 2.671 246 S HA 0.924 5.394 4.470 -0.000 0.000 0.299 246 S C -0.339 174.191 174.600 -0.117 0.000 1.116 246 S CA -0.075 58.205 58.200 0.132 0.000 0.912 246 S CB 1.482 64.691 63.200 0.015 0.000 1.130 246 S HN 2.184 nan 8.310 nan 0.000 0.501 247 V N -2.153 117.520 119.914 -0.403 0.000 3.178 247 V HA 0.779 4.899 4.120 -0.000 0.000 0.302 247 V C -0.894 174.965 176.094 -0.392 0.000 1.262 247 V CA -1.030 61.011 62.300 -0.431 0.000 1.030 247 V CB 1.116 32.509 31.823 -0.717 0.000 1.074 247 V HN 0.847 nan 8.190 nan 0.000 0.438 248 V N 1.797 121.538 119.914 -0.288 0.000 2.546 248 V HA 0.731 4.851 4.120 -0.000 0.000 0.284 248 V C -0.060 175.812 176.094 -0.370 0.000 1.050 248 V CA -0.178 61.968 62.300 -0.256 0.000 0.981 248 V CB 1.323 33.059 31.823 -0.145 0.000 0.990 248 V HN 0.800 nan 8.190 nan 0.000 0.474 249 V N 6.359 126.048 119.914 -0.375 0.000 2.851 249 V HA 0.457 4.577 4.120 -0.000 0.000 0.307 249 V C -2.512 173.442 176.094 -0.233 0.000 1.129 249 V CA -1.646 60.371 62.300 -0.471 0.000 0.932 249 V CB 3.016 34.382 31.823 -0.763 0.000 1.024 249 V HN 0.747 nan 8.190 nan 0.000 0.426 250 P HA 0.359 nan 4.420 nan 0.000 0.274 250 P C -0.273 177.006 177.300 -0.035 0.000 1.246 250 P CA -0.189 62.877 63.100 -0.055 0.000 0.795 250 P CB 0.471 32.169 31.700 -0.002 0.000 1.006 251 L N 1.071 122.286 121.223 -0.013 0.000 2.499 251 L HA 0.466 4.806 4.340 -0.000 0.000 0.273 251 L C 1.680 178.574 176.870 0.040 0.000 1.195 251 L CA 0.797 55.646 54.840 0.016 0.000 0.882 251 L CB -1.495 nan 42.059 nan 0.000 1.133 251 L HN 0.832 nan 8.230 nan 0.000 0.483 252 G N 0.294 109.134 108.800 0.066 0.000 2.345 252 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.218 252 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.218 252 G C 1.051 176.012 174.900 0.102 0.000 1.058 252 G CA 0.730 45.878 45.100 0.080 0.000 0.632 252 G HN 2.090 nan 8.290 nan 0.000 0.508 253 K N 0.625 121.092 120.400 0.112 0.000 2.627 253 K HA 0.740 5.060 4.320 -0.000 0.000 0.212 253 K C 1.683 178.435 176.600 0.253 0.000 1.041 253 K CA 1.796 58.201 56.287 0.196 0.000 1.205 253 K CB -1.078 nan 32.500 nan 0.000 0.936 253 K HN 1.327 nan 8.250 nan 0.000 0.489 254 E N 0.559 120.855 120.200 0.159 0.000 2.047 254 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 254 E C 1.928 178.680 176.600 0.253 0.000 0.987 254 E CA 1.187 57.679 56.400 0.153 0.000 0.799 254 E CB -0.461 nan 29.700 nan 0.000 0.752 254 E HN 0.564 nan 8.360 nan 0.000 0.449 255 Q N 0.441 120.365 119.800 0.206 0.000 2.488 255 Q HA 0.041 4.381 4.340 -0.000 0.000 0.211 255 Q C 1.679 177.773 176.000 0.156 0.000 0.967 255 Q CA 0.675 56.581 55.803 0.171 0.000 0.926 255 Q CB -0.318 28.489 28.738 0.115 0.000 0.992 255 Q HN 0.706 nan 8.270 nan 0.000 0.506 256 N N -0.614 118.198 118.700 0.187 0.000 2.135 256 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 256 N C -0.248 175.293 175.510 0.050 0.000 1.027 256 N CA 0.597 53.691 53.050 0.073 0.000 0.849 256 N CB 0.103 38.584 38.487 -0.010 0.000 1.002 256 N HN 0.194 nan 8.380 nan 0.000 0.425 257 Y N 0.914 121.311 120.300 0.163 0.000 2.301 257 Y HA 0.218 4.768 4.550 0.000 0.000 0.325 257 Y C 0.653 176.789 175.900 0.393 0.000 1.203 257 Y CA -0.663 57.609 58.100 0.287 0.000 1.255 257 Y CB 1.295 39.905 38.460 0.251 0.000 1.232 257 Y HN -0.110 nan 8.280 nan 0.000 0.501 258 T N -0.800 114.048 114.554 0.490 0.000 2.921 258 T HA 0.438 4.788 4.350 -0.000 0.000 0.297 258 T C -1.011 173.550 174.700 -0.232 0.000 1.013 258 T CA -0.917 61.275 62.100 0.154 0.000 0.990 258 T CB 0.802 69.708 68.868 0.063 0.000 1.023 258 T HN 0.861 nan 8.240 nan 0.000 0.447 259 c N 4.318 122.462 118.600 -0.760 0.000 2.350 259 c HA 0.744 5.314 4.570 -0.000 0.000 0.348 259 c C 0.161 173.969 174.090 -0.470 0.000 1.260 259 c CA -0.561 55.138 56.329 -1.050 0.000 1.966 259 c CB -0.395 41.251 42.510 -1.439 0.000 2.380 259 c HN 1.015 nan 8.230 nan 0.000 0.535 260 R N 4.183 124.482 120.500 -0.336 0.000 2.514 260 R HA 0.707 5.047 4.340 -0.000 0.000 0.301 260 R C -1.310 174.844 176.300 -0.243 0.000 0.962 260 R CA -0.642 55.291 56.100 -0.279 0.000 0.882 260 R CB 1.938 32.097 30.300 -0.235 0.000 1.143 260 R HN 0.613 nan 8.270 nan 0.000 0.452 261 V N 3.714 123.435 119.914 -0.320 0.000 2.409 261 V HA 0.328 4.448 4.120 -0.000 0.000 0.291 261 V C -1.139 174.775 176.094 -0.300 0.000 1.020 261 V CA -0.830 61.353 62.300 -0.195 0.000 0.848 261 V CB 1.071 32.820 31.823 -0.124 0.000 0.990 261 V HN 0.613 nan 8.190 nan 0.000 0.430 262 Y N 4.121 124.377 120.300 -0.073 0.000 2.356 262 Y HA 0.639 5.189 4.550 -0.000 0.000 0.334 262 Y C 0.155 176.023 175.900 -0.053 0.000 0.958 262 Y CA -0.345 57.721 58.100 -0.057 0.000 1.196 262 Y CB 0.898 39.315 38.460 -0.071 0.000 1.137 262 Y HN 0.661 nan 8.280 nan 0.000 0.485 263 H N 1.793 120.854 119.070 -0.017 0.000 2.930 263 H HA 0.250 4.806 4.556 -0.000 0.000 0.371 263 H C 0.137 175.457 175.328 -0.014 0.000 1.169 263 H CA -0.606 55.405 56.048 -0.062 0.000 1.157 263 H CB 1.985 31.668 29.762 -0.132 0.000 1.789 263 H HN 0.776 nan 8.280 nan 0.000 0.547 264 E N 1.936 122.043 120.200 -0.156 0.000 2.209 264 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 264 E C 1.685 178.393 176.600 0.180 0.000 0.993 264 E CA 1.215 57.621 56.400 0.010 0.000 0.819 264 E CB 0.091 29.750 29.700 -0.068 0.000 0.745 264 E HN 0.753 nan 8.360 nan 0.000 0.477 265 G N 0.315 109.370 108.800 0.426 0.000 2.572 265 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.216 265 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.216 265 G C 0.430 175.417 174.900 0.144 0.000 1.133 265 G CA -0.141 45.113 45.100 0.256 0.000 0.791 265 G HN -0.012 nan 8.290 nan 0.000 0.538 266 L N 1.747 123.052 121.223 0.137 0.000 2.367 266 L HA 0.270 4.610 4.340 -0.000 0.000 0.275 266 L C -0.632 176.266 176.870 0.047 0.000 1.129 266 L CA -2.363 52.515 54.840 0.064 0.000 0.839 266 L CB 1.270 43.351 42.059 0.036 0.000 1.133 266 L HN -0.033 nan 8.230 nan 0.000 0.453 267 P HA -0.128 nan 4.420 nan 0.000 0.221 267 P C -0.222 177.085 177.300 0.010 0.000 1.145 267 P CA 0.975 64.088 63.100 0.021 0.000 0.795 267 P CB 0.383 32.091 31.700 0.014 0.000 0.775 268 E N -2.486 117.712 120.200 -0.003 0.000 2.403 268 E HA 0.345 4.695 4.350 -0.000 0.000 0.280 268 E C -3.347 173.211 176.600 -0.070 0.000 1.101 268 E CA -2.114 54.273 56.400 -0.021 0.000 0.856 268 E CB 0.175 29.860 29.700 -0.024 0.000 1.303 268 E HN -0.268 nan 8.360 nan 0.000 0.441 269 P HA 0.084 nan 4.420 nan 0.000 0.269 269 P C -0.700 176.441 177.300 -0.266 0.000 1.211 269 P CA -0.035 62.869 63.100 -0.327 0.000 0.781 269 P CB 0.400 31.789 31.700 -0.518 0.000 0.877 270 L N 1.394 122.426 121.223 -0.319 0.000 2.346 270 L HA 0.464 4.804 4.340 -0.000 0.000 0.276 270 L C -0.211 176.532 176.870 -0.212 0.000 1.006 270 L CA -0.191 54.530 54.840 -0.198 0.000 0.817 270 L CB 1.822 43.794 42.059 -0.145 0.000 1.272 270 L HN 0.348 nan 8.230 nan 0.000 0.421 271 T N 4.495 118.964 114.554 -0.142 0.000 2.863 271 T HA 0.837 5.187 4.350 -0.000 0.000 0.285 271 T C -1.117 173.532 174.700 -0.085 0.000 1.009 271 T CA -0.494 61.530 62.100 -0.126 0.000 0.989 271 T CB 1.831 70.643 68.868 -0.093 0.000 1.004 271 T HN 0.328 nan 8.240 nan 0.000 0.455 272 L N 0.325 121.495 121.223 -0.089 0.000 2.947 272 L HA 0.882 5.222 4.340 -0.000 0.000 0.267 272 L C -1.067 175.803 176.870 0.000 0.000 1.004 272 L CA -1.308 53.513 54.840 -0.033 0.000 0.937 272 L CB 1.096 43.148 42.059 -0.012 0.000 1.496 272 L HN 0.579 nan 8.230 nan 0.000 0.409 273 R N -1.104 119.449 120.500 0.087 0.000 2.870 273 R HA 0.487 4.827 4.340 -0.000 0.000 0.262 273 R C -1.472 174.987 176.300 0.264 0.000 1.112 273 R CA -0.745 55.483 56.100 0.214 0.000 0.976 273 R CB 0.223 30.657 30.300 0.224 0.000 1.261 273 R HN 0.865 nan 8.270 nan 0.000 0.453 274 W N 1.214 122.568 121.300 0.091 0.000 2.257 274 W HA 0.293 4.953 4.660 0.000 0.000 0.337 274 W C -0.976 175.553 176.519 0.018 0.000 1.321 274 W CA 0.776 58.126 57.345 0.008 0.000 1.267 274 W CB 0.370 29.734 29.460 -0.161 0.000 1.187 274 W HN 0.710 nan 8.180 nan 0.000 0.565 275 E N 6.897 126.556 120.200 -0.901 0.000 2.331 275 E HA 0.380 4.730 4.350 -0.000 0.000 0.243 275 E C -2.551 173.237 176.600 -1.354 0.000 0.925 275 E CA -1.592 54.294 56.400 -0.857 0.000 0.760 275 E CB 0.944 nan 29.700 nan 0.000 1.254 275 E HN 0.349 nan 8.360 nan 0.000 0.419 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.731 63.100 -0.615 0.000 0.800 276 P CB 0.000 31.580 31.700 -0.200 0.000 0.726